Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 8.79 25 0.0300 0.64 5 17.5 0.33 7 1.7885 8.67 2 9.03 27 0.0309 0.80 7 16.1 0.31 5 2.0505 14.45 3 10.08 31 0.0332 0.67 5 18.4 0.43 8 1.9373 9.73 4 10.30 28 0.0299 0.63 12 20.2 0.44 10 2.1412 10.95 5 10.39 28 0.0314 0.75 10 19.5 0.30 9 2.2714 15.12 6 10.40 31 0.0325 0.63 13 18.5 0.44 8 1.8015 9.28 7 10.81 33 0.0324 0.68 13 19.4 0.33 9 2.3071 13.67 8 10.83 31 0.0319 0.65 10 19.0 0.41 9 2.3197 10.64 9 10.85 32 0.0320 0.76 13 19.5 0.32 9 2.4445 15.13 10 10.98 30 0.0319 0.76 11 19.8 0.33 9 2.3941 15.02 11 11.03 34 0.0321 0.76 11 20.6 0.33 10 2.2523 14.96 12 11.28 33 0.0329 0.76 12 21.0 0.30 10 2.4299 15.80 13 11.33 35 0.0332 0.72 10 19.5 0.31 11 2.5846 15.23 14 11.36 30 0.0333 0.65 11 20.1 0.39 10 2.2903 13.98 15 11.44 32 0.0336 0.64 11 20.3 0.33 11 2.2275 10.75 16 11.48 37 0.0350 0.67 9 20.1 0.32 10 1.9377 8.91 17 11.63 34 0.0336 0.75 13 19.7 0.30 8 2.5265 15.35 18 11.78 31 0.0331 0.78 13 21.6 0.30 11 2.4063 15.04 19 11.82 33 0.0342 0.78 11 20.7 0.32 9 2.3889 14.78 20 11.91 36 0.0358 0.69 7 21.2 0.33 8 1.9558 10.13 Ave 10.88 32 0.0326 0.71 10 19.6 0.34 9 2.2228 12.88 +/- 0.83 3 0.0014 0.06 2 1.3 0.05 1 0.2309 2.54 Min 8.79 25 0.0299 0.63 5 16.1 0.30 5 1.7885 8.67 Max 11.91 37 0.0358 0.80 13 21.6 0.44 11 2.5846 15.80 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 14 0.31 0.58 ++ +* ++ ++++ ++ ++ peak 222 Upper QD2 LEU 17 - HA3 GLY 78 4.32 7 0.12 0.25 + +*+ + ++ peak 527 Upper HB2 PHE 21 - QG2 THR 115 4.08 9 0.21 0.32 *++ + + + + ++ peak 2644 Upper H ILE 42 - QG2 ILE 42 3.61 6 0.18 0.27 + +* + ++ peak 55 Upper HA ILE 42 - QQG VAL 75 3.99 13 0.22 0.33 + + +* + +++++++ + peak 2793 Upper QG2 ILE 42 - H LYS 74 4.47 7 0.15 0.28 + +* + + + + peak 2011 Upper QD1 ILE 42 - H VAL 43 4.54 20 0.33 0.49 +++++++++++++++++*++ peak 3258 Upper QG1 VAL 43 - H VAL 75 4.53 20 0.50 0.60 +*++++++++++++++++++ peak 2946 Upper QQG VAL 43 - H ASP 106 4.37 8 0.18 0.32 + + + + +*+ + peak 455 Upper H ALA 45 - H THR 46 4.11 15 0.26 0.33 +++ ++ ++++++ +++* peak 507 Upper H THR 46 - QQG VAL 75 4.97 10 0.19 0.33 ++ + + +++++ * peak 508 Upper HB THR 46 - QQG VAL 103 3.76 10 0.18 0.42 + + ++*++ +++ peak 3043 Upper QG2 THR 46 - HG2 PRO 48 3.85 20 0.44 0.51 +++++++++++++*++++++ peak 2479 Upper QG2 THR 46 - H GLY 49 4.97 15 0.28 0.39 ++ + ++++*++ +++++ peak 1181 Upper H PHE 50 - QG2 ILE 63 5.31 7 0.11 0.26 +* +++ + + peak 1735 Upper H PHE 50 - HA PRO 65 4.78 9 0.18 0.27 + * +++ ++++ peak 370 Upper QE PHE 50 - H VAL 98 5.03 8 0.17 0.37 ++ + + + + + * peak 1873 Upper H LEU 59 - HG LEU 59 3.81 9 0.14 0.40 + + ++ + + + *+ peak 113 Upper QD1 LEU 59 - QD TYR 95 4.71 6 0.10 0.34 * + + ++ + peak 49 Upper H ILE 63 - HG12 ILE 63 4.65 6 0.09 0.34 *+ + ++ + peak 979 Upper H LEU 76 - HG LEU 76 4.00 9 0.16 0.35 ++ + + ++*+ + peak 683 Upper QB LEU 76 - H MET 77 3.40 12 0.18 0.34 ++ + + + *++++++ peak 91 Upper HB3 LEU 76 - H MET 77 4.14 7 0.13 0.30 + + + + + * + peak 91 Upper QQD LEU 76 - H MET 77 3.68 6 0.12 0.45 + + + *++ peak 87 Upper QQG VAL 79 - QB ASP 82 3.94 20 0.53 0.65 ++++++++++++++++++*+ peak 3874 Upper QQG VAL 79 - QQD LEU 87 2.88 20 0.42 0.55 +++++++++++++++++++* peak 2174 Upper HG LEU 87 - QB GLU 94 3.18 14 0.23 0.35 + ++++ +++++ ++ +* peak 1818 Upper H GLU 94 - H TYR 95 4.06 6 0.10 0.36 + ++ ++ * peak 1212 Upper HB3 TYR 95 - QD TYR 116 3.95 9 0.13 0.32 *+ ++++ ++ + peak 92 Upper QD TYR 95 - HA TYR 116 4.15 13 0.22 0.54 ++ +++++ ++ +*++ peak 748 Upper QQG VAL 103 - H ASP 106 5.03 9 0.15 0.27 * ++ +++ + + + peak 1988 Upper QQG VAL 103 - HA SER 108 3.44 10 0.38 0.80 * + +++++ +++ peak 787 Upper H ARG 104 - H GLU 109 4.25 10 0.23 0.50 * ++ +++ +++ + peak 251 Upper QD ARG 104 - QD2 ASN 107 4.69 9 0.16 0.38 + ++++* +++ peak 1763 Upper H ASP 106 - H SER 108 4.31 10 0.33 0.69 + ++ +++ +++ * peak 2020 Upper H ASN 107 - H SER 108 3.12 10 0.13 0.35 + ++ +++ +++ * peak 424 Upper HB ILE 119 - QD1 ILE 119 3.01 11 0.12 0.22 ++ + +++ + + *++ peak 2001 Upper H LEU 138 - QD1 LEU 138 3.98 6 0.10 0.30 + * + + + + peak 3154 Upper QE LYS 141 - HA ILE 144 4.19 11 0.25 0.62 + ++ +++ *++ ++ peak 2844 Upper QD1 ILE 144 - H GLU 145 4.31 12 0.23 0.44 ++ + ++++++ +*+ peak 2091 VdW CB GLN 16 - H LEU 17 2.55 7 0.10 0.22 + +* +++ + VdW HA ASP 28 - CD PRO 29 2.60 19 0.27 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 13 0.21 0.24 + +++++++*+ +++ VdW CG2 ILE 63 - C ILE 63 2.90 13 0.21 0.33 + +++++*++ + + ++ VdW HA ARG 97 - O THR 115 2.30 10 0.20 0.32 +++ ++ ++* ++ VdW O ASP 106 - CB ASN 107 2.90 10 0.15 0.31 + + ++++* +++ VdW HD21 ASN 107 - C ASN 107 2.45 9 0.10 0.22 + ++++* +++ VdW CG2 ILE 144 - C ILE 144 2.90 14 0.22 0.33 *+ +++ +++++ + ++ + Angle PSI THR 39 120.00 150.00 8 4.36 8.40 + + +++* ++ Angle PSI PRO 40 116.00 150.00 8 4.29 7.57 + + ++ + +*+ Angle PSI LEU 47 94.00 144.00 20 11.07 15.80 +++++++++++*++++++++ Angle PSI ASN 86 -49.00 -29.00 11 4.68 6.53 + +++ *++ + +++ Angle PSI LEU 87 -52.00 -32.00 6 4.18 6.91 ++* + + + Angle PHI ASP 88 -73.00 -53.00 16 6.09 9.83 +*+++++ ++++ ++ +++ Angle PSI TYR 95 142.00 162.00 11 5.60 11.50 + *+++ +++++ + Angle PHI GLU 96 -157.00 -125.00 12 7.59 13.98 + ++++ +*+++++ Angle PSI GLU 105 -55.00 -35.00 9 3.35 7.23 * +++++ +++ Angle PHI ASP 106 -81.00 -55.00 8 2.99 10.09 + ++ ++ +*+ Angle PSI ASP 106 -48.00 -12.00 10 7.52 15.35 + + +++++ *++ Angle PHI SER 108 -88.00 -50.00 10 5.49 8.29 + ++ +++ +++ * Angle PHI TYR 116 -125.00 -97.00 18 7.52 10.75 ++++++++++++*+++++ Angle PSI ASN 120 -9.00 11.00 6 3.21 10.07 ++ +*+ + 40 violated distance constraints. 14 violated angle constraints. RMSDs for residues 18..123: Average backbone RMSD to mean : 1.07 +/- 0.37 A (0.69..2.27 A; 20 structures) Average heavy atom RMSD to mean : 1.63 +/- 0.34 A (1.28..2.66 A; 20 structures)