Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 13.49 43 0.0362 0.86 14 21.0 0.38 10 2.1579 13.64 2 13.55 40 0.0358 0.87 19 21.0 0.42 8 2.0270 12.73 3 13.83 42 0.0362 0.86 14 20.5 0.41 10 2.1466 12.79 4 14.06 41 0.0363 0.87 19 21.3 0.46 8 1.9106 12.06 5 14.23 47 0.0368 0.84 13 20.7 0.38 11 2.4901 16.62 6 14.28 47 0.0372 0.86 10 22.2 0.40 11 2.3442 13.31 7 14.37 45 0.0353 0.85 16 22.9 0.39 9 2.4411 16.07 8 14.43 46 0.0377 0.87 12 20.7 0.45 9 2.0601 13.41 9 14.48 48 0.0384 0.93 12 20.5 0.39 8 2.1928 14.03 10 14.54 40 0.0365 0.99 12 22.1 0.43 11 2.3687 14.03 11 14.55 49 0.0373 0.90 11 22.4 0.37 9 2.3220 14.89 12 14.74 41 0.0383 0.90 13 20.0 0.37 17 2.5655 13.97 13 15.11 47 0.0394 0.91 12 20.2 0.39 10 2.2536 12.82 14 15.39 36 0.0367 0.87 19 24.9 0.44 10 2.2499 15.10 15 15.40 42 0.0368 0.84 24 24.0 0.39 12 2.2661 13.11 16 15.69 48 0.0379 0.85 20 23.3 0.41 16 2.5424 13.96 17 15.79 42 0.0377 0.99 15 22.9 0.42 16 2.6401 14.74 18 16.03 47 0.0388 0.85 16 25.2 0.42 11 2.1249 11.95 19 16.30 46 0.0405 1.13 15 21.6 0.47 14 2.3453 13.20 20 16.53 46 0.0375 0.85 21 24.6 0.44 10 2.2658 12.51 Ave 14.84 44 0.0374 0.89 15 22.1 0.41 11 2.2857 13.75 +/- 0.87 3 0.0012 0.07 4 1.6 0.03 3 0.1847 1.21 Min 13.49 36 0.0353 0.84 10 20.0 0.37 8 1.9106 11.95 Max 16.53 49 0.0405 1.13 24 25.2 0.47 17 2.6401 16.62 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H PHE 21 - QQG VAL 100 5.10 11 0.20 0.29 + +++*+ + ++ + + peak 1914 Upper QD PHE 21 - QG2 ILE 63 4.04 11 0.22 0.37 ++* ++ ++ + +++ peak 760 Upper H GLN 27 - QD PHE 132 4.61 10 0.15 0.31 ++ + *+ + + + + + peak 2006 Upper HA ASP 28 - QD PHE 132 4.26 6 0.16 0.38 + + + + * + peak 1588 Upper HA ILE 32 - QD1 ILE 32 3.37 6 0.09 0.32 +++ *+ + peak 3771 Upper QG1 ILE 32 - H ASN 33 4.15 6 0.10 0.33 +*+ ++ + peak 349 Upper QD1 ILE 32 - H ASN 33 4.64 7 0.11 0.30 ++*+ ++ + peak 4204 Upper HA LEU 36 - HG LEU 36 3.41 6 0.09 0.28 + ++ + + * peak 3072 Upper HA ASP 37 - H ARG 38 3.23 11 0.18 0.34 +++ + + *+++ ++ peak 2089 Upper H ILE 42 - QG2 ILE 42 3.55 11 0.21 0.28 + +*+ ++ ++ +++ peak 55 Upper H ILE 42 - QG1 VAL 43 4.55 17 0.27 0.48 ++++++ +++++ ++*+++ peak 2047 Upper HA ILE 42 - HB VAL 75 4.47 12 0.21 0.33 + +++++ + * + ++ + peak 2836 Upper HA ILE 42 - QQG VAL 75 3.99 11 0.20 0.34 ++ +++ * + + +++ peak 2793 Upper QG2 ILE 42 - H LYS 74 4.39 16 0.27 0.36 +++++++ ++++*+ +++ peak 2011 Upper QD1 ILE 42 - H VAL 43 4.54 20 0.44 0.60 ++++++++++++*+++++++ peak 3258 Upper H VAL 43 - HA LEU 76 4.10 11 0.21 0.37 + + + +++ +*+++ peak 2159 Upper QG1 VAL 43 - H VAL 75 4.53 20 0.61 0.71 *+++++++++++++++++++ peak 2946 Upper QQG VAL 43 - H ASP 106 4.30 20 0.43 0.61 +++++++++++++++*++++ peak 455 Upper HA ALA 45 - H VAL 103 4.92 20 0.33 0.41 ++++++++++++++*+++++ peak 1123 Upper H THR 46 - HB THR 46 3.40 17 0.30 0.39 +++++++++ *++++ + ++ peak 3541 Upper H THR 46 - QD PRO 48 4.43 17 0.24 0.32 ++++++++* ++++ + +++ peak 308 Upper H THR 46 - HB2 ARG 104 4.46 19 0.33 0.63 +++++++++*++++ +++++ peak 3611 Upper H THR 46 - QB ARG 104 3.89 20 0.54 0.57 ++++++++*+++++++++++ peak 3611 Upper H THR 46 - HB3 ARG 104 4.46 20 0.80 0.93 ++++++++*+++++++++++ peak 3903 Upper HB THR 46 - HB VAL 103 3.71 17 0.28 0.37 +++++++++ +++++ * ++ peak 3539 Upper QG2 THR 46 - H LEU 47 3.23 18 0.72 0.83 ++++++++++++++* + ++ peak 3337 Upper QG2 THR 46 - H ASP 106 4.99 20 0.41 0.65 +++++++++++++++++*++ peak 1988 Upper QQD LEU 47 - HA VAL 100 4.11 15 0.24 0.43 + + +++++++ ++++*+ peak 2171 Upper QD PHE 50 - H VAL 64 4.42 7 0.15 0.24 ++ + ++ +* peak 657 Upper HB2 GLN 51 - QD PHE 53 4.66 7 0.14 0.30 + + + + ++* peak 4227 Upper H LEU 59 - HG LEU 59 3.75 11 0.21 0.54 + + + ++ + *++++ peak 113 Upper HA GLU 67 - H GLY 69 4.42 12 0.19 0.31 ++++ * +++ + + + + peak 636 Upper H GLY 69 - H GLU 70 4.07 13 0.18 0.40 ++++ + ++++ +* ++ peak 638 Upper HA2 GLY 69 - H GLU 70 3.21 6 0.10 0.35 + + *++ + peak 435 Upper QG LYS 74 - H VAL 75 4.08 6 0.08 0.29 *+ + +++ peak 1973 Upper QQD LEU 76 - H MET 77 3.63 7 0.16 0.39 + * + ++ ++ peak 87 Upper QB ASN 86 - HB VAL 90 4.46 9 0.18 0.34 +++ + + + +* + peak 1866 Upper H ASN 93 - H GLU 94 3.85 6 0.12 0.48 + + + * + + peak 592 Upper HB VAL 98 - H THR 115 4.94 9 0.20 0.40 + + ++++ + + * peak 1919 Upper QG1 VAL 98 - HG2 MET 117 4.30 10 0.21 0.41 ++++ + +*+ ++ peak 915 Upper H THR 99 - QE MET 117 5.08 9 0.15 0.26 +++ * +++++ peak 4351 Upper H ILE 102 - HB ILE 102 3.64 17 0.20 0.22 +++*+++++ +++++ + ++ peak 579 Upper QD1 ILE 102 - HA ALA 112 4.68 8 0.18 0.29 + ++ + + + * + peak 853 Upper H ARG 104 - H GLU 109 4.18 20 0.52 0.77 ++++++++++++++*+++++ peak 251 Upper H ARG 104 - HA LYS 110 4.22 19 0.25 0.31 ++++++*++ ++++++++++ peak 9 Upper H ASN 107 - H SER 108 3.30 20 0.63 0.99 ++++++++++++++++*+++ peak 603 Upper HB2 GLU 109 - H LYS 110 4.10 16 0.24 0.36 ++ +++++++++ ++ ++* peak 4151 Upper QD PHE 132 - H GLU 134 4.46 12 0.21 0.28 + + +++ *+ ++++ + peak 182 Upper QE LYS 141 - HA ILE 144 4.19 13 0.20 0.29 +* +++ +++ + +++ + peak 2844 Upper QE PHE 147 - HB ILE 150 4.14 16 0.21 0.24 +++++*++ ++++ ++ ++ peak 783 VdW HA ASP 28 - CD PRO 29 2.60 18 0.25 0.31 ++*++ +++++ ++++++++ VdW CG2 ILE 32 - C ILE 32 2.90 7 0.13 0.33 +++* ++ + VdW O LEU 36 - CB ASP 37 2.90 11 0.18 0.36 +*+ + + ++++ ++ VdW HA THR 39 - CD PRO 40 2.60 20 0.29 0.30 ++++++*+++++++++++++ VdW N VAL 43 - CG2 VAL 43 2.85 11 0.21 0.24 + + +*+ ++++ ++ VdW HA ALA 45 - HA ARG 104 2.00 19 0.33 0.39 +++++++++ ++++++*+++ VdW OG1 THR 46 - O VAL 103 2.60 13 0.23 0.42 + ++++++ * + + +++ VdW CB TYR 60 - CD PRO 61 3.20 6 0.14 0.47 + + + ++ * VdW HA VAL 64 - CD PRO 65 2.60 6 0.17 0.22 + + ++ +* VdW CG1 VAL 90 - C VAL 90 2.90 10 0.20 0.33 + ++ + + + *++ + VdW C ASN 107 - H GLU 109 2.45 19 0.36 0.42 ++++++++++++++ ++*++ VdW CG MET 117 - C MET 117 2.90 14 0.16 0.24 ++++ + +* ++++++ + VdW HG2 MET 117 - C MET 117 2.50 9 0.13 0.42 ++ + + +++ +* VdW O ASN 120 - C LYS 121 2.80 10 0.22 0.44 + + ++ + *++ ++ VdW HA ASP 123 - CD PRO 124 2.60 9 0.19 0.30 + * +++++++ VdW CG TRP 135 - C TRP 135 2.90 6 0.16 0.25 + + +* ++ VdW CG2 ILE 144 - C ILE 144 2.90 20 0.26 0.28 +++++*++++++++++++++ VdW O HIS 167 - C VAL 168 2.80 7 0.09 0.34 ++ ++ + *+ Angle PHI VAL 34 -81.00 -61.00 6 4.47 7.48 * + + + ++ Angle PSI VAL 34 -51.00 -31.00 6 4.23 6.99 + + +* + + Angle PSI MET 35 -35.00 -15.00 13 8.74 13.67 ++++ + ++*+++ ++ Angle PHI LEU 36 -115.00 -83.00 11 5.67 9.88 ++ + +++*++ ++ Angle PSI LEU 36 -34.00 10.00 11 6.63 16.62 *++ + + ++++ ++ Angle PSI THR 39 120.00 150.00 16 8.24 13.64 ++++ + +++*+++ ++++ Angle PSI PRO 40 116.00 150.00 13 5.68 9.90 * ++++ + ++ +++++ Angle PHI VAL 43 -130.00 -110.00 16 5.74 7.50 ++++*+ ++++ + +++++ Angle PSI SER 44 123.00 143.00 17 5.45 6.62 +*++ +++++++++++++ Angle PSI LEU 47 94.00 144.00 20 12.72 16.07 ++++++*+++++++++++++ Angle PSI CYS 62 148.00 170.00 6 3.63 9.18 + + + *+ + Angle PHI ILE 63 -151.00 -129.00 7 3.21 6.48 + + + + ++ * Angle PSI VAL 103 108.00 152.00 15 4.98 6.90 +++ ++++ +++++ * ++ Angle PHI TRP 118 -129.00 -69.00 12 5.05 8.63 ++++ + *+++++ + Angle PSI ASN 120 -9.00 11.00 13 5.65 8.41 + + + ++ ++ ++*+++ Angle PSI PHE 143 -53.00 -33.00 11 3.71 7.47 ++ ++ +* + +++ + 50 violated distance constraints. 18 violated van der Waals constraints. 16 violated angle constraints. RMSDs for residues 18..123: Average backbone RMSD to mean : 0.67 +/- 0.09 A (0.54..0.86 A; 20 structures) Average heavy atom RMSD to mean : 1.24 +/- 0.10 A (1.07..1.41 A; 20 structures)