Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 7.64 37 0.0263 1.35 9 15.9 0.31 7 1.7312 5.97 2 7.70 29 0.0211 0.79 14 17.3 0.40 9 1.8905 9.74 3 8.17 46 0.0259 0.75 7 18.6 0.29 9 1.8895 9.16 4 8.99 54 0.0247 0.76 14 20.7 0.34 10 2.1662 11.28 5 9.57 43 0.0316 1.40 9 17.4 0.28 10 1.8093 7.70 6 10.07 57 0.0316 0.89 11 18.9 0.31 9 1.9736 10.32 7 10.12 71 0.0290 0.78 11 19.5 0.34 14 2.1844 11.85 8 10.38 50 0.0330 1.35 7 17.8 0.30 11 2.0282 10.17 9 10.45 47 0.0289 0.95 17 21.0 0.41 11 2.0060 8.11 10 10.71 55 0.0335 1.32 12 17.9 0.42 10 1.8137 7.10 11 11.15 64 0.0322 1.10 12 20.3 0.37 12 2.0374 8.69 12 11.40 58 0.0313 1.20 14 22.1 0.36 9 1.9337 8.49 13 11.41 51 0.0314 1.06 13 22.4 0.40 10 2.1682 14.89 14 11.73 55 0.0370 1.35 8 18.5 0.38 7 1.7281 7.99 15 11.81 52 0.0341 1.12 12 21.2 0.40 10 1.8741 8.45 16 12.16 66 0.0341 0.91 13 20.9 0.33 13 2.0998 9.27 17 12.22 50 0.0330 0.98 12 22.7 0.34 9 2.2857 15.54 18 12.46 72 0.0346 0.88 16 21.2 0.30 12 2.2789 13.28 19 12.47 60 0.0357 1.38 8 20.1 0.40 13 2.2597 16.87 20 12.55 51 0.0361 1.40 10 20.8 0.41 14 2.0829 8.19 Ave 10.66 53 0.0313 1.09 11 19.8 0.35 10 2.0120 10.15 +/- 1.54 10 0.0040 0.23 3 1.8 0.05 2 0.1725 2.88 Min 7.64 29 0.0211 0.75 7 15.9 0.28 7 1.7281 5.97 Max 12.55 72 0.0370 1.40 17 22.7 0.42 14 2.2857 16.87 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA LEU 15 - QD1 LEU 15 3.56 13 0.17 0.40 +*+ ++ + +++ ++++ peak 1380 Upper H GLN 16 - H LEU 17 4.16 8 0.08 0.20 + ++ * ++ ++ peak 160 Upper HA LEU 17 - H SER 81 4.46 7 0.07 0.17 + + ++* + + peak 491 Upper HB2 LEU 17 - HA2 GLY 78 4.47 6 0.05 0.13 +* + + ++ peak 72 Upper HB3 LEU 17 - HA2 GLY 78 5.40 12 0.17 0.32 ++++++ + ++ ++ * peak 82 Upper QD2 LEU 17 - HA2 GLY 78 3.79 11 0.42 0.82 ++++ + +++++ * peak 3786 Upper QD2 LEU 17 - H SER 81 4.50 9 0.10 0.30 ++ ++ *+++ + peak 2788 Upper HA HIS 18 - HD2 HIS 18 4.16 7 0.14 0.64 + + + + * + + peak 493 Upper HB3 HIS 18 - H SER 81 5.50 11 0.19 0.51 + ++ *++ +++ + + peak 490 Upper HD2 HIS 18 - QG2 VAL 79 4.10 9 0.16 0.36 + +* +++ ++ + peak 498 Upper H VAL 20 - QG1 VAL 75 2.99 6 0.16 0.69 ++++ * + peak 795 Upper QD PHE 21 - QG1 VAL 75 3.50 6 0.19 0.62 ++++ + * peak 134 Upper QD PHE 26 - HG3 MET 35 5.22 9 0.09 0.36 + *+ + ++ +++ peak 758 Upper HA VAL 31 - HZ2 TRP 135 4.56 7 0.10 0.28 ++ ++ + +* peak 554 Upper HB ILE 32 - HG3 PRO 40 3.80 9 0.09 0.23 + + + + + ++ + * peak 173 Upper H VAL 34 - QE MET 35 5.50 14 0.15 0.28 ++++ ++ + ++++* ++ peak 4330 Upper QE MET 35 - HB VAL 90 4.45 6 0.07 0.28 + ++ *+ + peak 2903 Upper H LEU 36 - H ASP 37 3.15 15 0.53 0.95 + +++++* +++++ ++ + peak 2198 Upper H LEU 36 - H ARG 38 4.86 6 0.05 0.13 ++ * + + + peak 2199 Upper QD2 LEU 36 - HD22 ASN 86 4.15 10 0.14 0.42 + ++ ++++ ++ * peak 1647 Upper HA ILE 42 - HB VAL 75 4.27 18 0.46 1.23 + +++++ ++++++++++*+ peak 2836 Upper HB2 PHE 50 - HB ILE 63 5.50 20 0.21 0.37 ++++++++++*+++++++++ peak 1566 Upper QD PHE 50 - HB VAL 71 3.82 19 0.23 0.56 ++*+++++ +++++++++++ peak 175 Upper H LEU 59 - HG LEU 59 4.05 7 0.19 0.79 * + + + ++ + peak 113 Upper HB3 LEU 59 - QD TYR 60 5.43 6 0.05 0.21 ++ ++ * + peak 50 Upper QD1 LEU 59 - HB2 TRP 118 5.50 13 0.16 0.30 ++++ ++++ + ++ * + peak 2216 Upper QD1 LEU 59 - HE3 TRP 118 3.62 8 0.11 0.56 + + + ++ + *+ peak 449 Upper QD2 LEU 59 - HB3 TYR 60 5.50 7 0.07 0.26 + + *++++ peak 3441 Upper QD2 LEU 59 - QD TYR 60 5.50 11 0.14 0.30 ++++++ +++ + * peak 701 Upper QD2 LEU 59 - HH2 TRP 118 4.64 7 0.10 0.39 +++ +* + + peak 2198 Upper H ILE 63 - QE TYR 95 4.74 9 0.09 0.24 ++++ ++ + *+ peak 988 Upper QG2 ILE 63 - QG2 THR 115 3.93 12 0.14 0.29 +++*+ + + + + ++ + peak 1696 Upper QG2 ILE 63 - H TYR 116 5.50 13 0.12 0.21 ++++ + * ++ + ++++ peak 4595 Upper H VAL 75 - QD1 ILE 102 5.50 7 0.09 0.24 + + + * +++ peak 2350 Upper HA VAL 75 - HG LEU 76 5.24 9 0.07 0.19 *+ ++ ++ + + + peak 4648 Upper QG1 VAL 79 - HB3 LEU 84 3.97 10 0.11 0.38 + +++ ++ + * ++ peak 587 Upper QG1 VAL 79 - H GLU 85 4.45 12 0.19 0.54 + ++ +++ ++ * + ++ peak 470 Upper QG2 VAL 79 - H THR 80 4.19 12 0.15 0.26 + ++ *++ ++ + + ++ peak 2969 Upper HA SER 81 - H LEU 84 3.72 9 0.08 0.21 + ++ +++ +* + peak 195 Upper HA GLU 83 - HD21 ASN 86 5.50 18 0.23 0.40 + ++++++ ++++++++*++ peak 4278 Upper QE TYR 95 - H TRP 118 5.17 14 0.12 0.21 ++*++ ++ +++ ++++ peak 655 Upper HA GLU 96 - HG12 ILE 119 5.50 19 0.16 0.27 ++++++++*+++++++++ + peak 3201 Upper H ASN 107 - HD21 ASN 107 4.93 6 0.10 0.62 + ++++ * peak 1769 Upper HA MET 111 - QG2 VAL 113 5.31 7 0.09 0.31 + + + * + ++ peak 2803 Upper HA ALA 112 - QG1 VAL 113 3.83 9 0.51 1.40 + + * + + ++ ++ peak 2812 Upper HA ALA 112 - QG2 VAL 113 4.17 7 0.11 0.40 + + + * + ++ peak 2802 VdW HG LEU 17 - HA2 GLY 78 2.00 8 0.11 0.25 +++* + + + + VdW HA ASP 28 - CD PRO 29 2.60 10 0.18 0.31 *++ + ++ + + ++ VdW N ILE 42 - CG1 ILE 42 2.85 6 0.11 0.24 + +++ + * VdW HA ILE 42 - O VAL 75 2.30 6 0.19 0.40 ++++ * + VdW N VAL 79 - CG2 VAL 79 2.85 12 0.14 0.24 + ++ +++ ++ * + ++ VdW CG1 VAL 113 - C VAL 113 2.90 7 0.10 0.31 + + + * + ++ VdW O ASN 120 - C LYS 121 2.80 13 0.23 0.42 + ++++ +* ++++ + + VdW HA ASP 123 - CD PRO 124 2.60 16 0.23 0.31 + ++++++*++++ ++ ++ Angle PSI HIS 18 139.00 159.00 11 4.87 7.76 + ++++++ * + + + Angle PSI CYS 62 148.00 170.00 18 6.56 8.36 ++ +++++++++*+++ +++ Angle PHI ILE 63 -151.00 -129.00 15 5.80 8.11 ++ +++ *++++ ++ +++ Angle PHI SER 81 -69.00 -49.00 11 3.54 6.51 + + +++ ++ + + +* Angle PHI ALA 89 -75.00 -55.00 8 4.66 7.46 +++ *+ + ++ Angle PHI VAL 90 -72.00 -52.00 12 4.46 7.47 +*++ + + + + +++ + Angle PSI VAL 90 -56.00 -34.00 7 3.35 11.85 + + *+ + ++ Angle PHI GLU 91 -77.00 -57.00 9 4.33 9.03 *++ ++ +++ + Angle PSI TYR 95 143.00 167.00 8 4.37 7.46 + * + ++ +++ Angle PHI GLU 96 -157.00 -125.00 8 4.38 8.15 + *+ + + ++ + Angle PSI MET 117 116.00 154.00 17 6.31 8.42 + ++++++++++ +++* ++ Angle PHI TRP 118 -129.00 -69.00 17 7.39 11.86 +++++++++++ +++* ++ Angle PSI ASN 120 -9.00 11.00 20 8.38 16.87 ++++++++++++++++++*+ 46 violated distance constraints. 13 violated angle constraints. RMSDs for residues 18..124: Average backbone RMSD to mean : 0.65 +/- 0.10 A (0.44..0.85 A; 20 structures) Average heavy atom RMSD to mean : 1.20 +/- 0.09 A (1.10..1.37 A; 20 structures)