Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 6.03 14 0.0181 0.35 8 14.5 0.35 7 1.7901 9.64 2 6.48 19 0.0187 0.36 8 13.8 0.48 6 1.8835 10.72 3 6.50 15 0.0185 0.39 8 13.4 0.44 7 2.0160 10.97 4 6.55 14 0.0178 0.38 11 15.2 0.41 7 1.9461 12.90 5 6.56 13 0.0178 0.34 9 15.2 0.43 8 1.9689 11.33 6 6.58 13 0.0190 0.41 7 14.7 0.33 7 1.9987 11.97 7 6.59 14 0.0193 0.42 8 14.3 0.35 7 2.0011 11.04 8 6.70 17 0.0199 0.56 8 13.8 0.35 8 2.0183 11.95 9 6.71 14 0.0197 0.42 9 14.7 0.32 7 1.8939 11.59 10 6.89 14 0.0196 0.42 9 14.6 0.38 8 2.0076 14.12 11 6.91 17 0.0192 0.35 10 15.4 0.32 9 1.9971 11.59 12 6.98 17 0.0192 0.35 8 15.2 0.34 8 2.0965 11.66 13 7.01 15 0.0196 0.41 9 15.3 0.40 8 1.9882 10.93 14 7.02 16 0.0198 0.41 10 14.8 0.30 9 2.0360 10.77 15 7.15 17 0.0200 0.47 9 14.9 0.34 8 2.0489 10.65 16 7.21 19 0.0201 0.40 9 15.0 0.33 7 2.0862 12.04 17 7.25 19 0.0204 0.39 9 15.2 0.36 8 2.0926 13.86 18 7.26 14 0.0213 0.66 8 15.2 0.36 6 1.8788 10.96 19 7.35 19 0.0207 0.48 8 14.9 0.36 8 2.0946 11.71 20 7.42 18 0.0198 0.44 11 16.2 0.32 9 2.1227 11.63 Ave 6.86 16 0.0194 0.42 9 14.8 0.36 8 1.9983 11.60 +/- 0.35 2 0.0009 0.07 1 0.6 0.05 1 0.0840 1.04 Min 6.03 13 0.0178 0.34 7 13.4 0.30 6 1.7901 9.64 Max 7.42 19 0.0213 0.66 11 16.2 0.48 9 2.1227 14.12 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper QD PHE 21 - QQG VAL 71 3.47 19 0.23 0.26 ++ +++++++++*+++++++ peak 3330 Upper HA ILE 42 - QQG VAL 75 3.99 6 0.17 0.34 ++ + + + * peak 2793 Upper QG2 ILE 42 - H LYS 74 4.47 9 0.18 0.30 ++ * + +++ ++ peak 2011 Upper QD1 ILE 42 - H VAL 43 4.54 18 0.26 0.48 ++ +++++ +++++++++*+ peak 3258 Upper HB VAL 43 - H VAL 75 4.50 20 0.38 0.53 +++++++++++++++++*++ peak 2552 Upper QB ALA 45 - HB THR 46 4.47 14 0.21 0.24 +++ +++ + ++ + +++* peak 3542 Upper QQG VAL 79 - H LEU 87 4.21 7 0.17 0.27 + + ++ + * + peak 2965 Upper HA GLU 83 - HD22 ASN 86 4.78 10 0.21 0.39 ++ +++ + *+ + + peak 2212 Upper HD21 ASN 86 - HB VAL 90 4.70 6 0.15 0.28 + ++ * + + peak 2125 Upper QG1 VAL 98 - HG2 MET 117 4.30 7 0.12 0.36 +++ + ++ * peak 915 Upper QD1 ILE 102 - HG2 MET 111 3.97 13 0.22 0.26 ++ ++ ++ + ++++ *+ peak 3256 Upper QQG VAL 103 - H SER 108 4.06 19 0.26 0.32 ++++++*++++++++++ ++ peak 609 Upper H ARG 104 - H GLU 109 4.25 7 0.20 0.23 + * + ++++ peak 251 Upper HB2 GLU 109 - H LYS 110 3.64 7 0.19 0.25 ++ + ++ * + peak 2031 Upper HG3 MET 111 - H ALA 112 4.42 20 0.28 0.31 ++++++++++++++++++*+ peak 848 Upper HA LYS 140 - HB ILE 144 5.40 9 0.18 0.22 + +++ ++* ++ peak 2404 Upper HA LYS 141 - QD1 ILE 144 4.09 16 0.21 0.25 +++*++ + ++++ ++++ + peak 2086 Upper QD1 ILE 144 - H GLU 145 4.31 19 0.26 0.30 +++++++*++++++++++ + peak 2091 Upper H VAL 168 - H LEU 169 3.97 10 0.20 0.36 + *+ + ++++ ++ peak 1899 VdW HA ASP 28 - CD PRO 29 2.60 20 0.26 0.30 +++++++++++++++++*++ VdW CG2 ILE 32 - C ILE 32 2.90 12 0.19 0.23 ++++ + + ++++ +* VdW O LEU 36 - CB ASP 37 2.90 19 0.24 0.26 ++++++++++++++*++++ VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 ++++++++++*+++++++++ VdW CG1 VAL 75 - C VAL 75 2.90 12 0.20 0.23 +++ + +++*++ + + VdW CG1 VAL 90 - C VAL 90 2.90 9 0.12 0.24 + ++ +*+ + + + VdW O ARG 104 - O ASN 107 2.60 20 0.29 0.36 ++++++++++++++++++*+ VdW O ASN 120 - C LYS 121 2.80 20 0.36 0.48 +*++++++++++++++++++ VdW HA ASP 123 - CD PRO 124 2.60 16 0.25 0.30 +++++++++++++ ++* Angle PSI VAL 34 -51.00 -31.00 17 6.26 7.49 *+++++++ ++++++ +++ Angle PSI MET 35 -35.00 -15.00 20 10.72 11.98 +++++++++++++++*++++ Angle PHI LEU 36 -115.00 -83.00 20 10.50 12.04 +++++++++++++++*++++ Angle PSI LEU 36 -34.00 10.00 19 10.91 14.12 ++++++++*++++++++++ Angle PSI SER 44 123.00 143.00 8 4.80 5.75 * ++ + ++ ++ Angle PSI CYS 62 148.00 170.00 19 5.93 6.74 ++*++++++++++++++ ++ Angle PHI ILE 63 -151.00 -129.00 19 6.11 7.09 ++*++++++++++ ++++++ Angle PHI TRP 118 -129.00 -69.00 6 4.23 6.24 + + *+ + + Angle PSI ASN 120 -9.00 11.00 15 5.61 7.38 + +++ ++++++++ +*+ 19 violated distance constraints. 9 violated angle constraints. RMSDs for residues 18..123: Average backbone RMSD to mean : 0.37 +/- 0.09 A (0.25..0.60 A; 20 structures) Average heavy atom RMSD to mean : 0.92 +/- 0.10 A (0.77..1.13 A; 20 structures)