Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 62.48 33 0.1087 1.19 52 46.7 0.40 25 3.5278 16.38 2 62.84 28 0.1082 1.15 63 48.6 0.43 26 3.3260 16.45 3 63.82 33 0.1118 1.18 41 42.3 0.49 30 3.9097 19.52 4 64.84 35 0.1089 1.18 57 49.2 0.39 34 4.1200 17.36 5 64.88 37 0.1101 1.14 54 50.4 0.46 28 3.4912 16.52 6 65.26 30 0.1106 1.12 57 49.3 0.53 26 3.5082 16.28 7 65.42 39 0.1122 1.10 59 48.5 0.42 22 3.3256 14.52 8 65.52 34 0.1103 1.14 57 48.8 0.50 24 3.7520 21.21 9 65.81 33 0.1124 1.20 57 46.8 0.49 28 3.4864 16.76 10 65.92 36 0.1106 1.20 64 51.0 0.49 24 3.3618 15.64 11 66.34 38 0.1111 1.06 61 48.7 0.43 27 3.8776 21.76 12 66.50 30 0.1078 1.09 65 52.9 0.44 30 4.0069 22.19 13 66.94 33 0.1117 1.11 59 47.8 0.56 30 3.8149 19.55 14 67.51 33 0.1123 1.13 57 49.7 0.37 37 4.0012 17.38 15 67.51 34 0.1100 1.20 61 51.7 0.56 24 3.6489 24.04 16 67.63 33 0.1102 1.07 64 51.9 0.58 30 3.8418 20.42 17 67.72 29 0.1106 1.32 71 52.6 0.37 31 3.9865 18.22 18 68.17 34 0.1114 1.25 52 50.1 0.54 28 3.8830 24.71 19 68.86 34 0.1131 1.27 73 51.5 0.37 30 3.8224 19.35 20 69.18 42 0.1158 1.25 52 48.4 0.42 33 3.5530 15.32 Ave 66.16 34 0.1109 1.17 59 49.3 0.46 28 3.7123 18.68 +/- 1.80 3 0.0018 0.07 7 2.4 0.07 4 0.2423 2.86 Min 62.48 28 0.1078 1.06 41 42.3 0.37 22 3.3256 14.52 Max 69.18 42 0.1158 1.32 73 52.9 0.58 37 4.1200 24.71 Cut 0.60 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HB2 ASN 19 - QG2 VAL 20 3.72 20 0.89 0.96 +++++++++++++++++*++ peak 123 Upper QG1 VAL 20 - HB VAL 113 3.50 7 0.60 1.23 +++ + + *+ peak 857 Upper QD PHE 21 - H VAL 75 4.31 6 0.55 0.93 + + * + + + peak 677 Upper HB2 PRO 29 - H ASP 30 3.47 18 0.65 0.69 +++ +++++++++++++*+ peak 416 Upper H ILE 32 - QD2 LEU 36 3.73 19 0.74 0.83 ++++++++++++++++++* peak 384 Upper HB3 ASN 33 - H ARG 38 3.53 20 0.73 0.82 ++++++++++++++++*+++ peak 594 Upper HA GLU 41 - HB ILE 42 4.23 15 0.65 0.89 + *++++ ++ ++ +++++ peak 271 Upper HA ILE 42 - QG2 VAL 43 4.13 18 0.72 0.85 + +++++++*+++++++++ peak 2839 Upper QG2 VAL 43 - H VAL 75 4.45 14 0.67 0.78 ++++ ++*++ +++ + + peak 2957 Upper HB2 SER 44 - H ALA 45 3.59 19 0.74 0.86 *+++++++++++++ +++++ peak 1389 Upper H ALA 45 - H THR 46 3.80 19 0.62 0.66 ++ ++++++++++*++++++ peak 507 Upper QB ALA 45 - H LYS 74 3.68 6 0.52 0.86 + + * + + + peak 1313 Upper QG2 THR 46 - H GLY 73 4.51 16 0.67 0.87 +++*+ + ++ ++++ ++++ peak 1753 Upper HB2 LEU 47 - HB VAL 71 4.35 6 0.42 1.17 + + * + + + peak 2440 Upper HB2 LEU 47 - QD1 ILE 102 3.08 12 0.68 1.00 ++ +* ++ + + ++ ++ peak 1960 Upper H PHE 50 - QG2 ILE 63 4.91 12 0.67 1.04 + + *++++ + ++ + + peak 1735 Upper HB3 PHE 50 - HB ILE 63 5.37 9 0.58 0.79 ++++ + ++ *+ peak 2240 Upper QE PHE 50 - H GLN 51 4.47 17 0.70 0.89 ++++++++*++++++ ++ peak 1168 Upper H ILE 63 - HG12 ILE 63 4.28 15 0.65 0.86 + +++*+++++ ++++ + peak 979 Upper QD1 ILE 63 - QG2 THR 115 3.62 17 0.81 1.14 + ++++++++++ ++*+++ peak 1978 Upper QG1 VAL 64 - HB2 SER 66 4.28 8 0.61 0.80 + + + *++ + + peak 3128 Upper QG1 VAL 64 - HD1 TRP 118 3.88 7 0.39 1.20 + + + +* + + peak 305 Upper QG1 VAL 64 - HE3 TRP 118 3.71 8 0.48 1.15 + + + + + *+ + peak 452 Upper QG2 VAL 71 - HD2 HIS 72 3.56 13 0.68 0.90 +++* ++ + ++++++ peak 421 Upper HB2 LEU 76 - H MET 77 3.88 17 0.59 0.76 ++++ +++ ++++*+++++ peak 89 Upper HA VAL 79 - HB2 LEU 84 4.40 6 0.23 0.73 + *+ + + + peak 576 Upper HA VAL 79 - HB3 LEU 84 4.64 7 0.43 1.04 + + ++ * + + peak 578 Upper QG2 VAL 79 - H THR 80 3.74 13 0.53 0.71 + +++ ++ ++ + +++ * peak 870 Upper HA ASN 86 - HB2 LEU 87 5.50 12 0.61 0.69 + +++++ ++ * + ++ peak 2308 Upper HA ASN 86 - HB3 LEU 87 4.73 20 0.74 0.81 ++++*+++++++++++++++ peak 638 Upper HB VAL 98 - HB THR 99 4.36 12 0.62 0.74 +++++ * +++ ++ + peak 2505 Upper QD1 ILE 102 - H MET 111 3.52 6 0.59 0.96 + + *+ + + peak 1957 Upper H VAL 103 - QG2 VAL 103 3.16 20 0.70 0.79 +++++++*++++++++++++ peak 1117 Upper H ASP 106 - H SER 108 3.99 13 0.88 1.19 *+ ++++ ++ ++ + ++ peak 453 Upper H SER 108 - HB3 GLU 109 4.69 8 0.59 1.14 + * +++ ++ + peak 614 Upper HA GLU 109 - H LYS 110 2.69 6 0.24 0.83 + + ++ * + peak 97 Upper HA PHE 147 - QE PHE 147 3.62 20 0.74 0.82 +*++++++++++++++++++ peak 214 Upper QD PHE 147 - HG3 LYS 148 4.13 6 0.36 0.68 * ++ + ++ peak 230 Upper H LYS 149 - HB ILE 150 3.30 20 0.86 0.89 ++++++++*+++++++++++ peak 1845 VdW CA LEU 15 - CD1 LEU 15 3.00 7 0.11 0.26 + + *++ ++ VdW HA LEU 15 - CD1 LEU 15 2.60 7 0.17 0.37 + + ++* ++ VdW CG LEU 15 - H GLN 16 2.55 7 0.09 0.24 + + +++ *+ VdW HG LEU 17 - HA2 GLY 78 2.00 7 0.12 0.28 * + + ++ + + VdW N HIS 18 - CD2 HIS 18 3.05 15 0.25 0.33 +++ +++ +++*+ + +++ VdW HB2 PHE 21 - CG2 VAL 113 2.60 6 0.14 0.25 + + ++ + * VdW CG1 VAL 22 - C VAL 22 2.90 9 0.15 0.28 + ++ +++*++ VdW HA ASP 28 - CD PRO 29 2.60 19 0.30 0.31 ++++++++++++*++++++ VdW O ASP 28 - HG13 ILE 32 2.30 15 0.21 0.30 +++++ + ++++++* ++ VdW CG2 ILE 32 - CD1 ILE 32 3.00 20 0.28 0.31 +++*++++++++++++++++ VdW CG2 ILE 32 - CD2 LEU 36 3.20 6 0.09 0.24 + ++ * + + VdW O ILE 32 - CD1 LEU 36 2.90 10 0.12 0.27 + +++ ++ ++ * + VdW O ILE 32 - HD22 LEU 36 2.30 6 0.08 0.29 ++ + + +* VdW O ASN 33 - CA ASP 37 2.90 19 0.26 0.31 *++++++++++++++++++ VdW O ASN 33 - HA ASP 37 2.30 18 0.24 0.30 ++++++ ++++++++++ +* VdW N VAL 34 - CG2 VAL 34 2.85 12 0.14 0.24 +* +++++++ + ++ VdW H VAL 34 - CG2 VAL 34 2.55 12 0.21 0.35 ++ ++++++* + ++ VdW O ASP 37 - CB ARG 38 2.90 12 0.22 0.30 + ++* + + +++ +++ VdW O ASP 37 - HB2 ARG 38 2.30 7 0.11 0.25 + * ++ ++ + VdW HA THR 39 - CD PRO 40 2.60 20 0.28 0.30 +++++++++++++++++++* VdW CG2 THR 39 - C THR 39 2.90 7 0.19 0.21 * + + +++ + VdW CG2 ILE 42 - CD1 ILE 42 3.00 17 0.20 0.25 +++++++ ++ *++ +++++ VdW CG1 VAL 43 - C VAL 43 2.90 18 0.29 0.33 + ++++++++*++++++++ VdW HA THR 46 - HA HIS 72 2.00 7 0.18 0.25 + + + *+ + + VdW N LEU 47 - O VAL 71 2.75 12 0.22 0.32 ++* ++++ + ++ + + VdW HA LEU 47 - HB ILE 102 2.00 15 0.28 0.42 ++ ++ ++ + *+++++++ VdW HB3 PHE 50 - CD1 ILE 63 2.60 11 0.19 0.33 + ++ ++++* ++ + VdW CG GLN 51 - C GLN 51 2.90 10 0.19 0.24 +++++++ + + * VdW N TYR 60 - HD2 PRO 61 2.45 9 0.15 0.30 + ++++++ + * VdW CB TYR 60 - CD PRO 61 3.20 14 0.23 0.38 + +++++ ++++*++ + VdW C TYR 60 - H CYS 62 2.45 6 0.12 0.37 * +++ + + VdW CG2 ILE 63 - C ILE 63 2.90 19 0.29 0.33 ++++ ++++++*++++++++ VdW HG21 ILE 63 - C ILE 63 2.50 7 0.15 0.50 + ++ + *+ + VdW CD1 ILE 63 - H VAL 64 2.55 10 0.14 0.33 + +*+ + + + ++ + VdW O ILE 63 - HA MET 117 2.30 13 0.25 0.45 + ++++++++++ * + VdW O ILE 63 - N TRP 118 2.75 10 0.19 0.32 ++ ++ + +*+ ++ VdW HA VAL 64 - CD PRO 65 2.60 16 0.22 0.27 +++*+++ ++ +++++ ++ VdW CG2 VAL 64 - C VAL 64 2.90 9 0.14 0.30 + * +++++ ++ VdW N HIS 72 - CD2 HIS 72 3.05 20 0.32 0.41 +++++*++++++++++++++ VdW N VAL 79 - CG2 VAL 79 2.85 8 0.14 0.25 * + + + + ++ + VdW CG1 VAL 79 - O VAL 79 2.90 6 0.11 0.45 ++ + + * + VdW O LEU 87 - OH TYR 116 2.60 6 0.10 0.30 +++ + * + VdW N VAL 100 - CG2 VAL 100 2.85 7 0.12 0.24 ++ + + + + * VdW N ILE 102 - CG2 ILE 102 2.85 20 0.23 0.25 +++++++++++++*++++++ VdW CG1 ILE 102 - C ILE 102 2.90 20 0.32 0.33 +++++++++++++*++++++ VdW HG12 ILE 102 - C ILE 102 2.50 19 0.27 0.35 +++++++++++ *+++++++ VdW HG12 ILE 102 - N VAL 103 2.45 19 0.33 0.56 +++++++++ ++*+++++++ VdW CD1 ILE 102 - C ILE 102 3.10 7 0.20 0.28 + ++ + * + + VdW O ILE 102 - HB2 MET 111 2.30 8 0.16 0.26 ++ ++* ++ + VdW CG1 VAL 103 - O SER 108 2.90 7 0.08 0.23 + +++ * ++ VdW O ASP 106 - CB ASN 107 2.90 7 0.15 0.52 + + ++ +* + VdW O ASP 106 - HB3 ASN 107 2.30 6 0.13 0.58 + ++ +* + VdW C ASN 107 - N GLU 109 2.95 11 0.12 0.23 ++ +*+ + ++ + ++ VdW C ASN 107 - H GLU 109 2.45 6 0.11 0.22 ++ +* + + VdW O ASN 107 - N GLU 109 2.75 11 0.12 0.24 ++ +*+ + ++ + ++ VdW HA TRP 118 - CE3 TRP 118 2.60 6 0.15 0.48 * + + ++ + VdW HA TRP 118 - HE3 TRP 118 2.00 6 0.15 0.53 * + + ++ + VdW CG2 ILE 119 - C ILE 119 2.90 20 0.33 0.33 ++++++++++++++++*+++ VdW O ASN 120 - C LYS 121 2.80 14 0.26 0.43 +* +++ +++++ ++ ++ VdW CG2 ILE 144 - C ILE 144 2.90 20 0.32 0.33 ++++++*+++++++++++++ VdW CG2 ILE 150 - C ILE 150 2.90 20 0.32 0.33 +++++++*++++++++++++ Angle PSI HIS 18 139.00 159.00 6 3.24 8.72 + * + + ++ Angle PHI ASP 30 -76.00 -56.00 12 4.77 6.46 + ++* + + ++ ++++ Angle PHI VAL 34 -81.00 -61.00 16 6.64 15.32 + +++ ++++++++++ +* Angle PSI THR 39 120.00 150.00 20 12.36 15.64 +++++++++*++++++++++ Angle PSI PRO 40 116.00 150.00 20 7.42 10.75 +++++++++++++++++++* Angle PHI ILE 42 -128.00 -98.00 8 4.36 7.17 +* + + ++ + + Angle PHI VAL 43 -130.00 -110.00 16 7.16 12.89 ++ + + ++ *+++++++++ Angle PSI VAL 43 120.00 146.00 18 7.63 13.00 ++*++++ ++ +++++++++ Angle PHI SER 44 -115.00 -77.00 20 9.92 14.33 +++++++++++*++++++++ Angle PSI LEU 47 94.00 144.00 8 4.28 8.00 + ++ ++ * + + Angle PHI CYS 62 -151.00 -119.00 8 3.85 9.12 + *+ + ++ + + Angle PHI HIS 72 -126.00 -76.00 11 5.33 8.85 + + * + +++++ + + Angle PSI HIS 72 117.00 165.00 12 5.62 11.77 + *+++ +++++ + + Angle PSI SER 81 -48.00 -28.00 7 4.60 7.65 +++ * + + + Angle PHI ASP 82 -77.00 -57.00 10 5.68 14.63 + + + ++ + *+++ Angle PSI GLU 83 -49.00 -29.00 13 6.74 13.64 + + ++ ++++ ++*++ Angle PHI ASP 88 -73.00 -53.00 10 5.60 12.88 ++++ + + ++ * + Angle PSI VAL 98 130.00 160.00 10 5.06 8.74 ++ + ++ +* ++ + Angle PHI GLU 105 -69.00 -49.00 13 5.35 8.00 ++++* + + ++++ + + Angle PSI GLU 105 -55.00 -35.00 19 10.72 16.32 +++++++++ +*++++++++ Angle PSI ASP 106 -48.00 -12.00 6 2.83 11.64 + *+ ++ + Angle PHI SER 108 -88.00 -50.00 18 6.74 10.58 ++++++ *+ ++++++++++ Angle PHI LYS 110 -109.00 -67.00 20 17.89 24.71 +++++++++++++++++*++ Angle PSI LYS 110 125.00 147.00 6 4.55 16.55 + ++ + *+ Angle PHI TYR 116 -125.00 -97.00 6 4.07 10.00 + + * + + + Angle PSI MET 117 113.00 151.00 18 7.08 11.22 ++++ ++++++++ +++*++ Angle PHI TRP 118 -103.00 -65.00 9 4.38 12.09 + +++ + +*++ Angle PSI TRP 118 113.00 153.00 11 6.69 16.07 +++ + +++ +++ * Angle PHI ILE 119 -78.00 -50.00 15 9.51 19.35 +++ +++++++++ + *+ Angle PSI ASN 120 -9.00 11.00 13 6.29 11.83 + *+ + +++ +++++ + Angle PSI ILE 144 -54.00 -34.00 20 9.93 17.38 +++++++++++++*++++++ Angle PHI GLU 145 -72.00 -52.00 15 5.97 7.26 + +++ +++++ ++* + ++ Angle PHI LYS 149 -74.00 -54.00 20 8.45 8.87 +++++++*++++++++++++ Angle PHI CYS 153 -71.00 -51.00 19 6.24 8.90 ++++++ +++++++*+++++ 39 violated distance constraints. 61 violated van der Waals constraints. 34 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 5.12 +/- 1.58 A (2.31..8.14 A; 20 structures) Average heavy atom RMSD to mean : 5.40 +/- 1.53 A (2.79..8.36 A; 20 structures)