Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 3.54 5 0.0124 0.33 7 10.7 0.30 4 1.1791 6.50 2 3.63 6 0.0129 0.37 6 10.8 0.34 1 1.1689 7.13 3 3.74 7 0.0144 0.27 5 9.9 0.41 3 1.2059 8.02 4 3.79 9 0.0148 0.39 6 10.9 0.30 2 1.2077 7.05 5 3.96 6 0.0133 0.32 8 12.3 0.38 2 1.1537 5.99 6 4.04 8 0.0144 0.37 4 11.5 0.32 2 1.2571 6.72 7 4.05 8 0.0143 0.37 9 11.2 0.30 4 1.2219 6.30 8 4.06 9 0.0151 0.33 7 11.4 0.30 1 1.1266 5.86 9 4.13 10 0.0153 0.39 7 11.0 0.31 2 1.2111 7.70 10 4.14 9 0.0143 0.32 7 11.7 0.48 0 1.0021 4.73 11 4.23 9 0.0146 0.36 9 11.4 0.30 2 1.2521 7.60 12 4.27 8 0.0138 0.29 8 13.8 0.31 2 1.1030 5.63 13 4.28 8 0.0148 0.37 7 12.1 0.29 4 1.3530 7.70 14 4.28 6 0.0152 0.36 5 11.7 0.30 1 1.2340 5.76 15 4.30 6 0.0154 0.48 7 11.4 0.30 4 1.2625 6.75 16 4.47 11 0.0146 0.34 10 12.8 0.29 2 1.1939 9.07 17 4.50 7 0.0145 0.34 8 13.2 0.33 4 1.2240 5.94 18 4.55 9 0.0159 0.33 6 12.2 0.34 2 1.3318 7.57 19 4.57 11 0.0164 0.46 8 11.5 0.34 1 1.1710 6.62 20 4.58 6 0.0141 0.32 9 13.0 0.30 6 1.3397 6.50 Ave 4.16 8 0.0145 0.36 7 11.7 0.33 2 1.2100 6.76 +/- 0.30 2 0.0009 0.05 1 0.9 0.05 1 0.0803 0.98 Min 3.54 5 0.0124 0.27 4 9.9 0.29 0 1.0021 4.73 Max 4.58 11 0.0164 0.48 10 13.8 0.48 6 1.3530 9.07 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 3.91 6 0.14 0.39 + + + + + * peak 160 Upper QD1 LEU 17 - HA3 GLY 78 3.97 6 0.07 0.27 +++ ++ * peak 3088 Upper QD2 LEU 17 - HA3 GLY 78 3.97 6 0.10 0.37 ++* ++ + peak 527 Upper QD PHE 21 - QQG VAL 71 3.47 11 0.20 0.32 + ++++++ + +*+ peak 3330 Upper HA LEU 36 - HG LEU 36 3.41 9 0.20 0.20 +++ + ++ + * + peak 3072 Upper H THR 99 - HB THR 99 3.30 8 0.09 0.24 + +*+ + + + + peak 2201 Upper HA LYS 140 - HB ILE 144 5.40 12 0.19 0.21 ++++*+ ++ ++ ++ peak 2404 Upper HA LYS 141 - QD1 ILE 144 4.09 19 0.22 0.26 +++++++++++++ +++*++ peak 2086 Upper QD1 ILE 144 - H GLU 145 4.31 17 0.23 0.28 +++++++++++ +++++* peak 2091 Upper H VAL 168 - H LEU 169 4.09 9 0.13 0.25 + + +++ + +* + peak 1899 VdW HA ASP 28 - CD PRO 29 2.60 19 0.25 0.28 +*+++ ++++++++++++++ VdW CG2 ILE 32 - C ILE 32 2.90 8 0.19 0.24 + * + +++ + + VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 +*++++++++++++++++++ VdW CG1 VAL 75 - C VAL 75 2.90 9 0.19 0.26 + + +++ *++ + VdW O ARG 104 - O ASN 107 2.60 20 0.26 0.32 +++++*++++++++++++++ VdW O ASN 120 - C LYS 121 2.80 19 0.29 0.48 +++++++++*+ ++++++++ VdW HA ASP 123 - CD PRO 124 2.60 16 0.24 0.30 ++++++ +++++ * +++ + Angle PSI CYS 62 148.00 170.00 10 4.52 6.53 + ++ *++ + + + + Angle PHI ILE 63 -151.00 -129.00 12 5.45 9.07 + +++++ + + +*+ + Angle PHI TRP 118 -129.00 -69.00 7 4.43 6.30 + * ++++ + Angle PSI ASN 120 -9.00 11.00 8 4.43 7.57 + + + + +*++ 10 violated distance constraints. 4 violated angle constraints. RMSDs for residues 18..123: Average backbone RMSD to mean : 0.43 +/- 0.08 A (0.32..0.60 A; 20 structures) Average heavy atom RMSD to mean : 1.00 +/- 0.07 A (0.88..1.19 A; 20 structures)