Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 9.49 29 0.0293 0.50 11 18.9 0.31 6 1.8619 10.68 2 9.72 29 0.0294 0.57 10 19.0 0.30 7 2.0911 13.80 3 9.94 33 0.0287 0.47 8 19.4 0.45 9 2.1680 12.74 4 10.29 26 0.0299 0.52 7 19.8 0.30 7 2.3246 13.76 5 11.13 40 0.0324 0.61 13 21.6 0.31 3 1.6540 9.77 6 11.42 34 0.0310 0.49 11 20.1 0.42 8 2.2747 13.01 7 11.42 39 0.0318 0.64 13 21.7 0.33 10 1.9631 8.49 8 11.48 39 0.0327 0.49 4 21.2 0.30 8 2.2520 12.86 9 11.60 37 0.0316 0.63 10 22.3 0.33 8 2.3229 12.97 10 11.66 34 0.0348 1.19 10 18.8 0.32 6 1.9621 11.31 11 11.69 31 0.0304 0.62 14 22.5 0.43 9 2.3327 13.51 12 11.73 39 0.0315 0.59 9 22.8 0.41 9 2.1339 12.60 13 12.07 46 0.0333 0.65 12 21.9 0.43 7 2.0472 11.01 14 12.17 42 0.0341 0.67 15 21.1 0.30 5 1.9929 14.57 15 12.29 38 0.0330 0.92 12 22.4 0.37 9 2.2565 11.14 16 12.51 41 0.0313 0.52 17 24.5 0.41 7 2.0899 13.47 17 12.52 41 0.0330 0.75 11 23.1 0.36 7 2.3574 15.28 18 12.61 47 0.0357 0.74 7 21.1 0.33 11 2.1873 12.70 19 12.90 51 0.0353 0.74 8 21.9 0.33 10 2.2537 10.12 20 13.36 38 0.0363 1.17 10 20.8 0.42 10 2.4322 12.78 Ave 11.60 38 0.0323 0.67 11 21.2 0.36 8 2.1479 12.33 +/- 1.03 6 0.0021 0.20 3 1.5 0.05 2 0.1881 1.67 Min 9.49 26 0.0287 0.47 4 18.8 0.30 3 1.6540 8.49 Max 13.36 51 0.0363 1.19 17 24.5 0.45 11 2.4322 15.28 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HB2 PHE 21 - QG2 THR 115 4.08 16 0.26 0.37 *+++ + + +++++++ +++ peak 2644 Upper H ASN 33 - QQD LEU 36 4.30 9 0.20 0.75 + + + + ++++* peak 351 Upper HA ASP 37 - H ARG 38 3.23 10 0.17 0.34 *++ + ++ ++ + + peak 2089 Upper H ILE 42 - QG2 ILE 42 3.55 6 0.18 0.29 + ++ + +* peak 55 Upper HA ILE 42 - HB VAL 75 4.47 11 0.22 0.32 + ++* +++ + + ++ peak 2836 Upper HA ILE 42 - QQG VAL 75 3.99 17 0.24 0.31 ++++++ +++++ +++++* peak 2793 Upper QG2 ILE 42 - H LYS 74 4.39 10 0.21 0.33 + * + + +++ ++ + peak 2011 Upper QD1 ILE 42 - H VAL 43 4.54 18 0.35 0.61 ++++*++++++ ++++++ + peak 3258 Upper QG1 VAL 43 - H VAL 75 4.53 20 0.52 0.66 +++++++++++++++++++* peak 2946 Upper QQG VAL 43 - H ASP 106 4.30 6 0.19 0.39 * + + + + + peak 455 Upper H PHE 50 - HA PRO 65 4.78 6 0.14 0.35 ++ ++ * + peak 370 Upper QD PHE 50 - QG1 ILE 63 3.75 7 0.17 0.38 ++ + + + * + peak 172 Upper H GLN 51 - QE PHE 53 4.90 7 0.14 0.43 * +++ + + + peak 1855 Upper HB2 GLN 51 - QD PHE 53 4.66 6 0.12 0.38 + + *+ + + peak 4227 Upper HB3 GLN 51 - QD PHE 53 4.66 6 0.11 0.48 + *++ + + peak 4141 Upper QB ARG 52 - H CYS 62 5.34 6 0.16 0.38 + + + * + + peak 930 Upper QD ARG 58 - QQD LEU 59 3.58 6 0.10 0.34 + + +* ++ peak 3929 Upper H LEU 59 - HG LEU 59 3.75 11 0.24 0.50 +* + ++ + + ++++ peak 113 Upper QD2 LEU 59 - QD TYR 95 4.86 13 0.22 0.40 + +*+++ ++ ++++ + peak 2198 Upper H ILE 63 - QG2 THR 115 5.33 7 0.17 0.32 + ++ ++ +* peak 990 Upper QG2 ILE 63 - H TYR 116 4.71 17 0.27 0.42 ++++++++ ++ *++++ ++ peak 147 Upper HA GLU 67 - H GLY 69 4.42 10 0.21 0.41 + ++++ ++ + + * peak 636 Upper H GLY 69 - H GLU 70 4.07 8 0.12 0.40 *+++++ ++ peak 638 Upper HA2 GLY 69 - H GLU 70 3.21 8 0.14 0.36 +++ + + + *+ peak 435 Upper QG LYS 74 - H VAL 75 4.08 11 0.14 0.28 + + ++ +*+ +++ + peak 1973 Upper HA LEU 76 - QQD LEU 76 3.00 7 0.10 0.38 + +* + ++ + peak 4017 Upper HB3 LEU 76 - H MET 77 4.06 7 0.10 0.30 * + + + ++ + peak 91 Upper QB ASN 86 - HB VAL 90 4.46 9 0.18 0.34 +*++++ + + + peak 1866 Upper QD2 LEU 87 - QE TYR 116 4.10 6 0.15 0.26 + + + + +* peak 527 Upper H ASN 93 - H GLU 94 3.85 6 0.12 0.50 ++* + + + peak 592 Upper HB VAL 98 - H THR 115 4.94 6 0.19 0.29 + ++ + + * peak 1919 Upper HB VAL 100 - H GLY 101 3.50 9 0.17 0.39 ++ +* + + + ++ peak 968 Upper H ILE 102 - HB ILE 102 3.64 11 0.19 0.23 +++++ + +*++ + peak 579 Upper QD1 ILE 102 - HA ALA 112 4.68 10 0.20 0.28 ++ + ++ *+++ + peak 853 Upper QQG VAL 103 - H ASP 106 4.95 20 0.29 0.37 +++++++++*++++++++++ peak 1988 Upper H ARG 104 - H GLU 109 4.18 20 0.39 0.53 +++++++++++++*++++++ peak 251 Upper QB ARG 104 - H SER 108 4.28 16 0.30 0.51 +++++++++ ++ +++*+ peak 606 Upper H ASN 107 - H SER 108 3.30 20 0.51 0.62 ++++++++*+++++++++++ peak 603 Upper H GLU 109 - H LYS 110 4.24 20 0.27 0.31 ++++++++++*+++++++++ peak 2148 Upper HB2 GLU 109 - H LYS 110 4.10 7 0.19 0.34 ++ ++ * + + peak 4151 Upper H TYR 116 - QE TYR 116 4.78 9 0.18 0.38 + + *+ + ++ + + peak 663 Upper QD PHE 132 - H GLU 134 4.46 7 0.20 0.34 + ++ + + +* peak 182 Upper QE LYS 141 - HA ILE 144 4.19 16 0.23 0.28 ++++++++++++ *+ + + peak 2844 Upper QD1 ILE 144 - H GLU 145 4.31 20 0.35 0.38 +++++++++++++++++*++ peak 2091 Upper QE PHE 147 - HB ILE 150 4.14 9 0.19 0.23 + +++* ++++ peak 783 VdW HA ASP 28 - CD PRO 29 2.60 20 0.26 0.31 ++++*+++++++++++++++ VdW O LEU 36 - CB ASP 37 2.90 10 0.15 0.32 +++ + ++ +* + + VdW HA THR 39 - CD PRO 40 2.60 20 0.29 0.30 +++*++++++++++++++++ VdW CG1 VAL 90 - C VAL 90 2.90 10 0.21 0.30 ++ +* +++ + + + VdW O SER 108 - C GLU 109 2.80 12 0.18 0.26 + +++ + + + +++*+ VdW O ASN 120 - C LYS 121 2.80 11 0.23 0.45 ++* + +++ +++ + VdW CG TRP 135 - C TRP 135 2.90 8 0.13 0.26 * + + +++++ VdW CG2 ILE 144 - C ILE 144 2.90 20 0.28 0.29 +++++*++++++++++++++ Angle PHI VAL 34 -81.00 -61.00 8 5.17 9.81 + + + +++ + * Angle PSI MET 35 -35.00 -15.00 14 8.60 13.80 +*++ ++++ ++ ++ ++ Angle PHI LEU 36 -115.00 -83.00 11 5.57 10.11 +++ ++++ ++ + * Angle PSI LEU 36 -34.00 10.00 10 6.66 13.51 +++ + ++ *+ + + Angle PSI THR 39 120.00 150.00 15 8.30 15.28 +++ + + ++ ++++*+++ Angle PSI PRO 40 116.00 150.00 15 6.05 10.12 ++++ ++++ ++ ++ +*+ Angle PHI VAL 43 -130.00 -110.00 7 4.58 7.63 + + + + ++ * Angle PSI LEU 47 94.00 144.00 20 8.72 11.33 ++++++++++*+++++++++ Angle PSI CYS 62 148.00 170.00 14 6.80 10.50 ++ ++ ++++* + ++++ Angle PHI ILE 63 -151.00 -129.00 15 6.09 9.52 ++ ++++++++ * ++++ Angle PSI ASN 120 -9.00 11.00 11 5.44 8.99 + + *++ ++++ ++ 45 violated distance constraints. 11 violated angle constraints. RMSDs for residues 18..123: Average backbone RMSD to mean : 0.72 +/- 0.13 A (0.51..1.05 A; 20 structures) Average heavy atom RMSD to mean : 1.27 +/- 0.13 A (0.99..1.56 A; 20 structures)