Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 12.49 32 0.0394 0.93 13 18.2 0.31 7 1.8077 9.30 2 12.56 32 0.0387 1.11 13 19.2 0.33 8 1.8434 9.83 3 12.94 40 0.0402 0.96 13 19.7 0.30 4 1.7024 10.24 4 12.94 36 0.0396 1.02 13 19.6 0.43 4 1.7464 9.96 5 13.12 28 0.0394 1.17 10 19.7 0.31 5 2.2532 15.92 6 13.16 38 0.0407 1.07 11 18.6 0.32 5 1.8624 9.88 7 13.31 33 0.0390 0.86 14 20.8 0.34 6 1.8760 9.90 8 13.66 38 0.0407 1.07 15 19.7 0.38 4 1.7163 9.83 9 13.73 36 0.0409 0.99 14 20.2 0.30 6 2.1810 15.17 10 13.77 38 0.0407 0.84 14 21.1 0.33 5 1.8194 9.46 11 14.05 35 0.0407 0.86 15 20.9 0.38 6 1.8998 9.86 12 14.07 39 0.0408 1.07 14 20.3 0.39 6 1.8165 9.58 13 14.28 36 0.0426 0.95 11 20.7 0.33 4 1.7541 9.79 14 14.31 36 0.0398 0.86 11 21.7 0.41 8 2.3373 14.36 15 14.33 35 0.0402 0.99 16 22.2 0.30 9 2.3975 15.02 16 14.47 37 0.0425 1.14 11 21.4 0.30 9 1.9333 9.28 17 14.63 41 0.0427 1.00 13 21.1 0.38 6 1.8805 9.89 18 14.74 31 0.0392 0.85 19 23.9 0.31 9 2.2698 14.66 19 14.90 40 0.0426 0.99 12 20.8 0.31 9 2.3586 15.62 20 15.12 35 0.0406 0.86 18 24.0 0.32 5 2.3152 15.72 Ave 13.83 36 0.0405 0.98 14 20.7 0.34 6 1.9885 11.66 +/- 0.76 3 0.0012 0.10 2 1.5 0.04 2 0.2400 2.63 Min 12.49 28 0.0387 0.84 10 18.2 0.30 4 1.7024 9.28 Max 15.12 41 0.0427 1.17 19 24.0 0.43 9 2.3975 15.92 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H GLN 16 - H LEU 17 3.67 10 0.22 0.57 +++ +++ * +++ peak 222 Upper QQD LEU 17 - H SER 81 3.94 8 0.19 0.29 + + ++ +++* peak 2788 Upper QQG VAL 20 - H LYS 114 3.83 8 0.20 0.39 + + + + ++ *+ peak 1204 Upper HB2 PHE 21 - QG2 THR 115 4.08 17 0.29 0.45 + +++++*++++ ++++ ++ peak 2644 Upper QD PHE 21 - H GLY 73 4.33 15 0.27 0.40 + ++ ++++++*+ ++++ peak 1907 Upper H ILE 42 - QG2 ILE 42 3.61 8 0.19 0.26 + ++++ +*+ peak 55 Upper H ILE 42 - QG1 VAL 43 4.63 11 0.18 0.34 +* + ++++++ ++ peak 2047 Upper QG2 ILE 42 - H LYS 74 4.47 11 0.19 0.30 + + + ++++ ++*+ peak 2011 Upper QD1 ILE 42 - H VAL 43 4.54 20 0.32 0.41 +++++++++++++++++*++ peak 3258 Upper QG1 VAL 43 - H VAL 75 4.53 20 0.52 0.61 ++++*+++++++++++++++ peak 2946 Upper QQG VAL 43 - HA ARG 104 4.30 16 0.31 0.45 *+++ +++++++++ ++ + peak 2940 Upper QQG VAL 43 - H ASP 106 4.37 6 0.16 0.28 * ++ +++ peak 455 Upper H ALA 45 - H THR 46 4.11 20 0.32 0.35 ++++++++++++++*+++++ peak 507 Upper HA ALA 45 - H ARG 104 4.29 6 0.16 0.24 + +++ * + peak 9 Upper H THR 46 - QG GLU 105 4.12 12 0.17 0.24 ++++ *++ ++++ + peak 2380 Upper HB THR 46 - QQG VAL 103 3.76 7 0.20 0.45 + + ++ +*+ peak 3043 Upper QG2 THR 46 - HG2 PRO 48 3.85 18 0.24 0.28 ++++++++ +++++*+++ + peak 2479 Upper QG2 THR 46 - H GLY 49 4.97 20 0.45 0.54 ++++++++*+++++++++++ peak 1181 Upper QG2 THR 46 - H VAL 71 3.64 20 0.67 0.86 +++++++++++++++++++* peak 3336 Upper QG2 THR 46 - H HIS 72 4.62 9 0.21 0.32 ++ + + +++ *+ peak 1785 Upper HA PRO 48 - HD2 HIS 72 4.19 17 0.36 0.48 ++++ +++++++++ ++*+ peak 732 Upper HA PRO 48 - HE1 HIS 72 3.94 20 0.65 0.70 ++++++*+++++++++++++ peak 731 Upper QE PHE 50 - H VAL 98 5.03 17 0.26 0.44 ++++ +++ +++*++++++ peak 1873 Upper QQD LEU 59 - QD ARG 97 4.56 18 0.42 1.00 ++++++++++++ ++*+++ peak 2524 Upper QQD LEU 59 - HE3 TRP 118 3.80 10 0.29 0.86 + + + ++* + + + + peak 449 Upper QQD LEU 59 - HE1 TRP 118 4.83 7 0.13 0.41 +++ + * + + peak 2204 Upper H ILE 63 - HG12 ILE 63 4.65 7 0.11 0.38 + ++ + ++ * peak 979 Upper QQG VAL 64 - HD1 TRP 118 4.12 15 0.30 0.57 ++++ + ++ ++*++ + ++ peak 305 Upper H LEU 76 - HG LEU 76 4.00 9 0.15 0.36 + + + +* +++ + peak 683 Upper QB LEU 76 - H MET 77 3.40 9 0.13 0.29 + + + ++ +*+ + peak 91 Upper QQG VAL 79 - QB ASP 82 3.94 20 0.43 0.65 +++++++++++*++++++++ peak 3874 Upper QQD LEU 84 - QB LEU 87 3.05 6 0.16 0.30 + * + + + + peak 602 Upper QB TYR 95 - HD1 TRP 118 3.85 20 0.98 1.17 ++++*+++++++++++++++ peak 735 Upper QD ARG 97 - H THR 115 5.18 6 0.15 0.37 + +* + + + peak 557 Upper HB VAL 98 - H THR 115 5.03 17 0.26 0.41 ++++ +++++++*++ ++ + peak 1919 Upper QQG VAL 103 - HA SER 108 3.44 7 0.28 0.86 * + ++ +++ peak 787 Upper H ARG 104 - H GLU 109 4.25 13 0.34 0.55 ++++ +++ *+++ ++ peak 251 Upper QD ARG 104 - QD2 ASN 107 4.69 6 0.10 0.36 * ++ +++ peak 1763 Upper H ASP 106 - H SER 108 4.31 13 0.45 0.73 ++++ +++ ++++ +* peak 2020 Upper H ASN 107 - H SER 108 3.12 12 0.15 0.25 ++ + +++ ++++ +* peak 424 Upper HZ3 TRP 118 - H ILE 119 4.95 20 0.71 0.87 +++++++++++*++++++++ peak 772 Upper QD1 ILE 144 - H GLU 145 4.31 10 0.18 0.39 ++++ +++++ * peak 2091 VdW HA ASP 28 - CD PRO 29 2.60 13 0.23 0.30 +++ +++ +++* + ++ VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 ++++++*+++++++++++++ VdW N VAL 43 - CG2 VAL 43 2.85 15 0.21 0.24 +* + ++++++ ++++++ VdW CG2 THR 46 - C THR 46 2.90 13 0.18 0.24 +*++ +++ ++++ ++ VdW HG21 THR 46 - HD3 PRO 48 2.00 7 0.11 0.33 + + *+ + + + VdW HG22 THR 46 - HD3 PRO 48 2.00 6 0.09 0.33 +++ * + + VdW CG2 ILE 63 - C ILE 63 2.90 7 0.13 0.32 + ++ + ++ * VdW N HIS 72 - CD2 HIS 72 3.05 17 0.24 0.28 ++++ +++++++++ ++*+ VdW O ASP 106 - CB ASN 107 2.90 7 0.11 0.31 + + ++ +*+ VdW HD21 ASN 107 - C ASN 107 2.45 6 0.07 0.21 + ++ +*+ VdW CG2 ILE 119 - C ILE 119 2.90 8 0.15 0.33 ++ + ++ ++ * VdW CG2 ILE 144 - C ILE 144 2.90 18 0.23 0.30 ++++++++++*+ ++++++ Angle PSI LEU 47 94.00 144.00 20 11.62 15.92 ++++*+++++++++++++++ Angle PSI TYR 95 142.00 162.00 8 4.09 8.21 +++ ++ + + * Angle PSI GLU 105 -55.00 -35.00 6 2.19 7.06 + ++ *++ Angle PSI ASP 106 -48.00 -12.00 7 5.13 15.17 + * ++ +++ Angle PHI SER 108 -88.00 -50.00 13 6.41 8.46 ++++ +++ ++++ +* Angle PHI TYR 116 -125.00 -97.00 19 6.45 10.28 +++++++++++++* +++++ 42 violated distance constraints. 6 violated angle constraints. RMSDs for residues 18..123: Average backbone RMSD to mean : 0.98 +/- 0.26 A (0.69..1.64 A; 20 structures) Average heavy atom RMSD to mean : 1.57 +/- 0.30 A (1.18..2.21 A; 20 structures)