Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 3.90 4 0.0146 0.28 6 11.6 0.35 0 1.0076 4.98 2 3.96 5 0.0159 0.37 6 10.9 0.30 0 1.0121 4.57 3 4.01 3 0.0155 0.26 7 11.3 0.31 0 1.0396 3.92 4 4.04 9 0.0158 0.27 7 12.0 0.29 0 1.0720 4.47 5 4.19 7 0.0167 0.41 5 11.3 0.31 0 1.0920 4.44 6 4.21 6 0.0159 0.36 8 11.9 0.29 0 1.0076 4.37 7 4.22 6 0.0156 0.29 8 11.0 0.34 0 1.0441 4.35 8 4.29 2 0.0149 0.24 7 12.4 0.30 1 1.1659 6.22 9 4.29 7 0.0159 0.37 7 12.0 0.29 3 1.2036 6.25 10 4.34 5 0.0154 0.30 6 12.3 0.30 1 1.0169 5.31 11 4.39 6 0.0154 0.34 11 11.9 0.29 0 0.9739 4.17 12 4.41 5 0.0167 0.42 6 12.1 0.29 0 1.0247 4.57 13 4.42 12 0.0175 0.33 5 11.9 0.34 0 0.9689 4.34 14 4.51 8 0.0158 0.29 8 12.4 0.31 2 1.0424 5.25 15 4.51 6 0.0163 0.45 9 12.4 0.31 0 1.0424 4.68 16 4.52 9 0.0184 0.46 6 11.1 0.30 1 1.0761 5.45 17 4.55 11 0.0180 0.46 7 11.5 0.30 2 1.0589 5.55 18 4.57 10 0.0180 0.42 7 11.4 0.30 0 1.0032 4.14 19 4.57 6 0.0168 0.41 11 10.9 0.30 0 1.0006 4.64 20 4.60 6 0.0174 0.41 6 12.2 0.30 0 1.0721 4.25 Ave 4.33 7 0.0163 0.36 7 11.7 0.31 1 1.0462 4.80 +/- 0.21 2 0.0010 0.07 2 0.5 0.02 1 0.0567 0.65 Min 3.90 2 0.0146 0.24 5 10.9 0.29 0 0.9689 3.92 Max 4.60 12 0.0184 0.46 11 12.4 0.35 3 1.2036 6.25 Cut 0.20 0.20 5.00 Constraints violated in 1 or more structures: # mean max. 1 5 10 15 20 Upper HA LEU 15 - QD1 LEU 15 3.14 3 0.11 0.22 * + + peak 1380 Upper QQD LEU 15 - H GLN 16 4.27 3 0.04 0.24 * + + peak 225 Upper QG1 VAL 20 - H LYS 114 3.96 1 0.02 0.36 * peak 2804 Upper H PHE 21 - H TYR 116 5.12 1 0.03 0.20 * peak 151 Upper H VAL 22 - QG2 VAL 22 3.71 1 0.06 0.27 * peak 1497 Upper QG PRO 40 - H GLU 41 4.21 5 0.19 0.21 + ++ *+ peak 233 Upper H THR 46 - QG2 THR 46 3.60 1 0.19 0.21 * peak 500 Upper H GLN 51 - QD PHE 53 4.83 1 0.04 0.27 * peak 1855 Upper HA GLN 51 - QE PHE 53 4.82 1 0.06 0.30 * peak 679 Upper HG2 GLN 51 - H ARG 52 3.91 1 0.02 0.31 * peak 1853 Upper H ARG 58 - QQD LEU 59 5.07 1 0.06 0.24 * peak 2174 Upper H TYR 60 - QB MET 126 4.75 3 0.09 0.33 ++ * peak 789 Upper H ILE 63 - HG12 ILE 63 4.51 1 0.02 0.24 * peak 979 Upper HB3 LYS 68 - H GLY 69 4.25 1 0.06 0.22 * peak 630 Upper QQD LEU 76 - H MET 77 3.58 1 0.10 0.22 * peak 87 Upper HG2 MET 77 - H GLY 78 4.93 2 0.16 0.23 + * peak 4697 Upper HG3 MET 77 - H GLY 78 4.93 1 0.02 0.27 * peak 4696 Upper QQG VAL 79 - H LEU 87 4.22 10 0.22 0.33 + + *+ + + + ++ + peak 2965 Upper HA GLU 83 - HD21 ASN 86 4.64 2 0.06 0.22 * + peak 2213 Upper HA GLU 83 - QD2 ASN 86 3.93 10 0.13 0.28 ++ + +*++++ + peak 2212 Upper HA GLU 83 - HD22 ASN 86 4.64 6 0.11 0.26 + + + +*+ peak 2212 Upper H LEU 84 - HG LEU 84 4.33 11 0.16 0.24 + + ++++* ++ + + peak 202 Upper QQD LEU 84 - H ASP 88 4.38 1 0.04 0.21 * peak 1112 Upper QB GLU 85 - QB ASN 86 4.31 3 0.07 0.46 + * + peak 2522 Upper H ASN 86 - HG LEU 87 4.06 4 0.18 0.24 + + * + peak 310 Upper QB ASN 86 - QQG VAL 90 4.21 1 0.01 0.21 * peak 2360 Upper HD21 ASN 86 - HB VAL 90 4.56 1 0.09 0.33 * peak 2125 Upper H ARG 97 - HG3 ARG 97 4.45 1 0.04 0.21 * peak 1065 Upper HA ARG 97 - H MET 117 4.11 2 0.11 0.23 + * peak 2019 Upper H THR 99 - HB THR 99 3.10 6 0.12 0.42 + + ++*+ peak 2201 Upper H SER 108 - QG GLU 109 4.22 1 0.01 0.21 * peak 606 Upper QB SER 108 - H GLU 109 3.80 1 0.04 0.21 * peak 248 Upper H GLU 109 - HB2 GLU 109 3.33 1 0.02 0.28 * peak 2100 Upper H GLU 109 - HB3 GLU 109 3.33 10 0.22 0.31 ++ + + +++ ++* peak 245 Upper HB2 GLU 109 - H LYS 110 3.53 2 0.12 0.24 + * peak 2031 Upper H MET 111 - HG2 MET 111 4.45 1 0.05 0.37 * peak 271 Upper QE MET 117 - QG2 ILE 119 4.49 3 0.13 0.27 + * + peak 4311 Upper QG2 ILE 119 - HB3 ASN 120 5.30 1 0.06 0.24 * peak 2878 Upper QG2 ILE 119 - H LYS 121 4.89 5 0.08 0.24 + ++ * + peak 1956 Upper QB LYS 121 - H ASP 123 5.04 5 0.11 0.37 + *+ + + peak 747 Upper QG PRO 124 - H ASP 125 3.81 1 0.01 0.26 * peak 1092 Upper QB PHE 127 - H GLY 128 3.75 2 0.05 0.23 + * peak 952 Upper H GLY 128 - H GLU 129 4.43 1 0.01 0.20 * peak 957 Upper HD1 TRP 130 - H ASN 131 4.70 1 0.02 0.26 * peak 321 Upper HB3 GLU 133 - H GLU 134 3.61 2 0.03 0.26 * + peak 2008 Upper QG ARG 137 - H HIS 139 4.29 5 0.16 0.23 + + * + + peak 1999 Upper QG2 ILE 144 - QG GLU 145 4.49 3 0.06 0.43 + * + peak 4236 Upper H VAL 168 - H LEU 169 3.85 2 0.08 0.46 + * peak 1899 VdW CG1 VAL 22 - C VAL 22 2.90 3 0.03 0.21 + + * VdW HA ASP 28 - CD PRO 29 2.60 20 0.29 0.31 ++*+++++++++++++++++ VdW CG2 ILE 32 - C ILE 32 2.90 20 0.23 0.25 ++++++++++*+++++++++ VdW HA THR 39 - CD PRO 40 2.60 20 0.29 0.30 +++++++++++++++++++* VdW O LEU 55 - CB LYS 56 2.90 1 0.01 0.20 * VdW CG1 VAL 75 - C VAL 75 2.90 17 0.22 0.24 ++++ ++ +++++*+++++ VdW CG1 VAL 90 - C VAL 90 2.90 1 0.09 0.26 * VdW CG GLU 91 - C GLU 91 2.90 1 0.01 0.24 * VdW CG1 VAL 103 - C VAL 103 2.90 13 0.17 0.28 +++++++ ++++*+ VdW CG ASN 107 - N SER 108 2.95 2 0.03 0.34 * + VdW O ASN 107 - CB SER 108 2.90 1 0.09 0.27 * VdW CG MET 117 - C MET 117 2.90 3 0.16 0.24 *++ VdW O ASN 120 - C LYS 121 2.80 7 0.11 0.35 * + ++ + + + VdW O ASN 120 - O LYS 121 2.60 1 0.02 0.31 * VdW O LYS 121 - CB ALA 122 2.90 1 0.03 0.23 * VdW HA ASP 123 - CD PRO 124 2.60 16 0.25 0.31 +++++ ++++ +*+++++ VdW C ASP 123 - H ASP 125 2.45 1 0.04 0.34 * VdW H PHE 127 - CG PHE 127 2.55 1 0.01 0.21 * VdW CG PHE 132 - C PHE 132 2.90 1 0.01 0.25 * VdW CG ARG 137 - C ARG 137 2.90 3 0.15 0.24 + * + VdW O LYS 154 - CB LYS 155 2.90 2 0.02 0.20 * + VdW O LYS 155 - C LYS 156 2.80 1 0.01 0.21 * VdW CG2 ILE 165 - CD1 ILE 165 3.00 1 0.01 0.24 * VdW C HIS 167 - CG1 VAL 168 3.10 1 0.01 0.21 * VdW O HIS 167 - HG23 VAL 168 2.30 1 0.01 0.23 * VdW O HIS 167 - O VAL 168 2.60 1 0.01 0.21 * VdW N VAL 168 - CG1 VAL 168 2.85 1 0.02 0.21 * VdW CG2 VAL 168 - C VAL 168 2.90 1 0.04 0.29 * VdW N LEU 169 - CD1 LEU 169 3.05 1 0.01 0.23 * Angle PHI ALA 89 -75.00 -55.00 1 1.26 6.22 * Angle PHI TYR 95 -138.00 -108.00 2 2.63 5.31 +* Angle PSI MET 117 116.00 154.00 3 3.40 5.92 * + + Angle PHI TRP 118 -129.00 -69.00 4 3.74 6.25 * + ++ 48 violated distance constraints. 4 violated angle constraints. RMSDs for residues 16..55, 59..126: Average backbone RMSD to mean : 0.46 +/- 0.10 A (0.27..0.64 A; 20 structures) Average heavy atom RMSD to mean : 0.94 +/- 0.08 A (0.77..1.10 A; 20 structures)