Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 11.13 23 0.0317 1.10 14 18.4 0.45 6 2.2096 19.30 2 11.52 34 0.0345 1.12 6 18.2 0.33 9 2.3786 17.11 3 11.55 29 0.0319 1.12 13 19.2 0.40 8 2.2570 12.44 4 11.85 28 0.0340 1.33 11 18.7 0.41 5 2.1585 17.48 5 11.90 34 0.0353 1.24 9 19.1 0.31 9 2.2724 15.04 6 12.27 23 0.0315 1.02 15 21.1 0.39 8 2.4712 21.55 7 12.42 26 0.0324 1.19 13 21.5 0.40 5 2.3718 19.73 8 12.47 31 0.0354 1.18 11 20.3 0.35 7 2.3499 16.86 9 12.87 32 0.0353 1.14 12 21.6 0.32 9 2.3934 17.22 10 13.08 38 0.0360 0.82 11 21.2 0.41 5 2.0636 11.33 11 13.34 32 0.0348 1.23 18 22.0 0.29 11 2.6516 21.94 12 13.78 34 0.0359 1.22 11 21.7 0.31 13 2.5845 20.00 13 14.01 40 0.0364 1.16 15 22.2 0.37 9 2.4560 16.70 14 14.13 44 0.0368 1.04 19 21.3 0.39 10 2.5780 18.36 15 14.15 37 0.0352 1.09 16 23.6 0.39 7 2.5925 22.15 16 14.34 34 0.0369 1.22 15 23.8 0.42 5 2.1363 15.61 17 15.09 44 0.0375 1.08 19 25.0 0.31 11 2.5827 13.95 18 15.14 43 0.0382 1.18 18 23.4 0.31 11 2.4903 16.30 19 15.29 35 0.0377 1.20 16 23.6 0.45 12 2.6104 16.03 20 15.30 52 0.0374 1.10 17 25.1 0.37 8 2.4397 17.87 Ave 13.28 35 0.0352 1.14 14 21.6 0.37 8 2.4024 17.35 +/- 1.33 7 0.0020 0.10 3 2.0 0.05 2 0.1702 2.86 Min 11.13 23 0.0315 0.82 6 18.2 0.29 5 2.0636 11.33 Max 15.30 52 0.0382 1.33 19 25.1 0.45 13 2.6516 22.15 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper QB HIS 18 - QQG VAL 79 3.94 6 0.14 0.55 + + * + + + peak 102 Upper HD2 HIS 18 - QG2 VAL 79 4.54 15 0.32 0.55 +++ ++++ ++++ ++ + * peak 498 Upper HE1 HIS 18 - QE LYS 114 3.42 9 0.19 0.38 ++ ++ +* + + + peak 14 Upper HB2 PHE 21 - QG2 THR 115 4.08 7 0.17 0.27 + + + ++ + * peak 2644 Upper QD PHE 26 - QB MET 35 4.06 6 0.15 0.27 ++ * + ++ peak 757 Upper HA ASP 28 - QD PHE 132 4.26 8 0.18 0.52 + +++*+++ peak 1588 Upper HA VAL 31 - H MET 35 4.98 10 0.20 0.41 +++ + +++ + +* peak 2714 Upper HB VAL 31 - H ASN 33 5.36 7 0.12 0.43 ++ * ++ ++ peak 2698 Upper H ILE 32 - QD1 ILE 32 4.18 6 0.12 0.35 * + ++ + + peak 3772 Upper HA ILE 32 - QD1 ILE 32 3.37 6 0.09 0.36 ++ * ++ + peak 3771 Upper H ASN 33 - QQD LEU 36 4.91 7 0.14 0.43 + + *+ + + + peak 351 Upper HA MET 35 - QG2 VAL 79 4.52 6 0.17 0.29 + + +++ * peak 4265 Upper HA ILE 42 - QQG VAL 75 3.99 16 0.25 0.37 +++*++++ ++++ +++ + peak 2793 Upper HA ILE 42 - QB LEU 76 4.12 7 0.15 0.48 + + *+ + + + peak 2839 Upper QD1 ILE 42 - H VAL 43 4.54 20 0.54 0.72 +++++++++++++++*++++ peak 3258 Upper H VAL 43 - HB VAL 43 3.53 17 0.22 0.27 +++++++ + +++*++++ + peak 1506 Upper QG1 VAL 43 - H VAL 75 4.53 20 0.31 0.39 ++++++++++++++*+++++ peak 2946 Upper QQD LEU 47 - H VAL 71 4.21 15 0.23 0.34 +++ +++++ ++ *+ ++ + peak 1323 Upper QQD LEU 47 - HA VAL 100 4.11 17 0.25 0.39 +++++ + *++++++++++ peak 2171 Upper QD2 LEU 47 - H VAL 71 4.78 20 0.39 0.59 +++++*++++++++++++++ peak 2154 Upper QB PRO 48 - QQG VAL 71 3.61 20 1.14 1.33 +++*++++++++++++++++ peak 4030 Upper QD PRO 48 - QQG VAL 71 3.90 20 0.72 0.79 ++++++++*+++++++++++ peak 1554 Upper H PHE 50 - HA PRO 65 4.78 11 0.18 0.33 ++ ++ * + + + +++ peak 370 Upper QD PHE 50 - HB VAL 71 4.84 18 0.31 0.52 + ++++++ +++*+++++++ peak 3633 Upper QB ARG 52 - H CYS 62 5.34 10 0.20 0.32 + + * ++++++ + peak 930 Upper H PHE 53 - QQG VAL 71 4.99 15 0.27 0.42 +++ ++ +++++ ++++ * peak 3648 Upper QD2 LEU 59 - QD TYR 95 4.86 9 0.21 0.60 + ++ + *++ ++ peak 2198 Upper HG LEU 87 - QE TYR 116 3.73 7 0.11 0.36 + +++* + + peak 774 Upper H ASP 106 - H SER 108 4.84 20 0.38 0.49 +++++++++*++++++++++ peak 2020 Upper HA TRP 130 - HD1 TRP 130 3.88 11 0.22 0.57 ++ + + +++ *+++ peak 736 Upper HZ3 TRP 130 - QD PHE 132 3.51 9 0.23 0.61 + + ++++ ++* peak 153 Upper HZ2 TRP 130 - HB3 TRP 135 4.41 8 0.15 0.40 + + + ++ *+ + peak 550 Upper HD1 TRP 135 - H LYS 136 5.10 6 0.16 0.61 * + + + ++ peak 1517 Upper QE LYS 141 - HA ILE 144 4.19 18 0.26 0.58 ++++*++++++++++ + ++ peak 2844 Upper QD1 ILE 144 - H GLU 145 4.31 20 0.34 0.55 ++++*+++++++++++++++ peak 2091 VdW HA ASP 28 - CD PRO 29 2.60 19 0.28 0.31 ++++++++++++++ +++*+ VdW CG2 ILE 32 - CD1 ILE 32 3.00 6 0.11 0.33 * + ++ + + VdW CG2 ILE 32 - C ILE 32 2.90 9 0.13 0.32 +++ + ++ ++ * VdW O ASN 33 - CA ASP 37 2.90 7 0.17 0.32 + * +++ + + VdW HA THR 39 - CD PRO 40 2.60 20 0.26 0.30 ++++++++++++++++++*+ VdW HG LEU 47 - O LEU 47 2.30 11 0.20 0.27 + + + ++ +++ * ++ VdW O LEU 47 - CG2 VAL 71 2.90 7 0.19 0.37 + +* + + ++ VdW HA PHE 50 - HD2 PHE 50 2.00 6 0.13 0.45 * ++ +++ VdW O ASN 120 - C LYS 121 2.80 8 0.15 0.35 + + * ++ + + + VdW CG2 ILE 144 - C ILE 144 2.90 20 0.29 0.31 +++++++++*++++++++++ Angle PSI ILE 32 -54.00 -34.00 7 4.67 8.59 ++ + + + + * Angle PHI VAL 34 -81.00 -61.00 11 4.83 10.47 ++ ++ +*++ + ++ Angle PSI THR 39 120.00 150.00 18 15.86 22.15 +++++++++ ++++*+++ + Angle PSI PRO 40 116.00 150.00 8 4.37 7.86 ++ + + *+ + + Angle PHI ILE 42 -128.00 -98.00 15 5.93 9.14 ++ +++++ +++++*++ Angle PSI LEU 47 94.00 144.00 20 10.77 16.86 +++++++*++++++++++++ Angle PSI CYS 62 148.00 170.00 6 3.65 7.83 + + + *+ + Angle PHI ILE 63 -151.00 -129.00 8 4.20 7.59 + ++ +++*+ Angle PSI ASN 120 -9.00 11.00 9 5.10 12.50 +++ + +++* + 35 violated distance constraints. 9 violated angle constraints. RMSDs for residues 18..123: Average backbone RMSD to mean : 0.86 +/- 0.17 A (0.58..1.20 A; 20 structures) Average heavy atom RMSD to mean : 1.40 +/- 0.16 A (1.12..1.78 A; 20 structures)