Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 2.35 1 0.0102 0.23 5 7.8 0.30 0 0.7931 4.63 2 2.73 1 0.0109 0.29 4 9.5 0.30 1 0.9437 7.00 3 2.82 0 0.0110 0.19 6 9.6 0.30 0 0.9029 3.94 4 2.87 1 0.0117 0.21 5 9.6 0.29 1 1.0297 5.87 5 2.91 0 0.0122 0.18 5 9.0 0.29 3 1.0941 5.71 6 2.95 1 0.0122 0.38 6 9.4 0.29 0 0.8190 3.97 7 3.02 4 0.0126 0.40 7 8.7 0.30 0 0.8177 3.86 8 3.11 3 0.0132 0.41 5 9.5 0.30 1 0.9671 5.42 9 3.14 2 0.0133 0.39 7 9.6 0.30 0 0.7958 3.88 10 3.24 2 0.0128 0.29 7 10.5 0.29 0 0.7893 3.37 11 3.26 2 0.0127 0.21 7 10.3 0.29 1 0.9697 5.08 12 3.29 3 0.0130 0.31 6 9.4 0.30 2 1.2000 9.55 13 3.34 5 0.0143 0.38 4 9.8 0.30 0 0.9809 4.96 14 3.46 3 0.0129 0.32 7 11.4 0.28 0 0.9999 4.73 15 3.46 4 0.0127 0.28 7 11.0 0.30 0 1.0166 4.88 16 3.49 1 0.0128 0.22 7 11.2 0.30 2 1.0606 5.54 17 3.49 3 0.0133 0.34 5 10.6 0.31 0 0.9167 4.54 18 3.51 3 0.0155 0.70 6 8.9 0.30 1 1.0326 6.82 19 3.57 2 0.0134 0.26 6 10.9 0.29 1 1.0183 5.22 20 3.58 3 0.0143 0.40 5 10.8 0.30 2 1.1228 5.75 Ave 3.18 2 0.0127 0.32 6 9.9 0.30 1 0.9635 5.24 +/- 0.32 1 0.0012 0.11 1 0.9 0.01 1 0.1141 1.36 Min 2.35 0 0.0102 0.18 4 7.8 0.28 0 0.7893 3.37 Max 3.58 5 0.0155 0.70 7 11.4 0.31 3 1.2000 9.55 Cut 0.20 0.20 5.00 Constraints violated in 1 or more structures: # mean max. 1 5 10 15 20 Upper H LEU 15 - HG LEU 15 4.09 1 0.06 0.23 * peak 3602 Upper H LEU 15 - QB GLN 16 5.03 1 0.03 0.32 * peak 85 Upper QQD LEU 15 - H GLN 16 4.33 2 0.02 0.28 + * peak 225 Upper QG GLN 16 - H LEU 17 3.97 1 0.03 0.41 * peak 3168 Upper QD2 LEU 17 - H HIS 18 4.63 1 0.07 0.20 * peak 93 Upper QG1 VAL 20 - H LYS 114 3.96 2 0.04 0.40 + * peak 2804 Upper QE MET 35 - HB2 ASN 86 4.61 1 0.06 0.20 * peak 1864 Upper H GLN 51 - QD PHE 53 4.90 1 0.02 0.25 * peak 1855 Upper HG2 GLN 51 - H ARG 52 3.97 1 0.02 0.31 * peak 1853 Upper H ARG 58 - QQD LEU 59 5.14 1 0.04 0.39 * peak 2174 Upper HA VAL 75 - HG LEU 76 4.88 1 0.02 0.40 * peak 4648 Upper QQD LEU 76 - H MET 77 3.63 1 0.12 0.21 * peak 87 Upper H MET 77 - QE MET 77 4.15 1 0.05 0.21 * peak 4340 Upper HA GLU 83 - HD22 ASN 86 4.70 2 0.09 0.21 + * peak 2212 Upper QB GLU 85 - QB ASN 86 4.31 1 0.01 0.29 * peak 2522 Upper QB ASN 86 - QQG VAL 90 4.20 1 0.04 0.29 * peak 2360 Upper H LEU 87 - QB ALA 89 4.52 1 0.08 0.21 * peak 3536 Upper HA ARG 97 - H MET 117 4.16 2 0.08 0.22 + * peak 2019 Upper H THR 99 - HB THR 99 3.14 5 0.10 0.39 ++ + + * peak 2201 Upper HB VAL 103 - HA LYS 110 4.60 1 0.11 0.20 * peak 3050 Upper H ARG 104 - H GLU 109 4.18 1 0.01 0.26 * peak 251 Upper H ASN 107 - HD22 ASN 107 4.92 1 0.01 0.24 * peak 1770 Upper H MET 111 - HG2 MET 111 4.48 1 0.05 0.38 * peak 271 Upper HG2 MET 117 - H TRP 118 4.67 1 0.01 0.23 * peak 1078 Upper QE MET 117 - QG2 ILE 119 4.48 1 0.09 0.21 * peak 4311 Upper QG2 ILE 119 - H LYS 121 4.95 1 0.04 0.23 * peak 1956 Upper QB LYS 121 - H ASP 123 5.11 3 0.06 0.26 + + * peak 747 Upper QB PHE 127 - H GLY 128 3.80 1 0.05 0.25 * peak 952 Upper HB3 GLU 133 - H GLU 134 3.65 3 0.03 0.23 * + + peak 2008 Upper HD1 TRP 135 - H LYS 136 4.46 1 0.04 0.70 * peak 1517 Upper HH2 TRP 135 - QB LEU 138 4.43 1 0.03 0.35 * peak 369 Upper H LYS 155 - H LYS 156 3.39 1 0.01 0.21 * peak 373 VdW HA ASP 28 - CD PRO 29 2.60 20 0.27 0.30 +++++++++++++++*++++ VdW CG2 ILE 32 - C ILE 32 2.90 19 0.23 0.26 ++++ +++++*+++++++++ VdW HA THR 39 - CD PRO 40 2.60 20 0.29 0.30 *+++++++++++++++++++ VdW N LEU 55 - CD1 LEU 55 3.05 1 0.01 0.24 * VdW CG1 VAL 75 - C VAL 75 2.90 18 0.23 0.26 *++++++ ++++ +++++++ VdW CG GLU 91 - C GLU 91 2.90 1 0.01 0.23 * VdW O GLU 91 - N TYR 95 2.75 1 0.06 0.22 * VdW CG1 VAL 103 - C VAL 103 2.90 3 0.07 0.22 ++ * VdW O ASN 107 - CB SER 108 2.90 1 0.04 0.28 * VdW CG MET 117 - C MET 117 2.90 2 0.13 0.24 + * VdW O ASN 120 - C LYS 121 2.80 5 0.07 0.27 + + + + * VdW HA ASP 123 - CD PRO 124 2.60 16 0.24 0.31 + +++++++ ++ ++*+++ VdW CG PHE 132 - C PHE 132 2.90 3 0.04 0.25 *+ + VdW CG ARG 137 - C ARG 137 2.90 4 0.13 0.24 + *+ + VdW HA LYS 156 - CD PRO 157 2.60 1 0.04 0.25 * VdW CG2 ILE 165 - CD1 ILE 165 3.00 2 0.02 0.20 +* Angle PHI VAL 20 -132.00 -112.00 1 1.61 5.75 * Angle PSI LEU 47 94.00 144.00 1 2.57 5.08 * Angle PHI ASN 93 -85.00 -59.00 4 3.74 5.87 *+ + + Angle PHI TYR 95 -138.00 -108.00 1 2.94 7.00 * Angle PSI MET 117 116.00 154.00 4 2.83 9.55 + * + + Angle PHI TRP 118 -129.00 -69.00 3 2.83 7.40 + * + Angle PHI LYS 136 -73.00 -53.00 1 0.42 6.82 * 32 violated distance constraints. 7 violated angle constraints. RMSDs for residues 16..55, 59..126: Average backbone RMSD to mean : 0.49 +/- 0.09 A (0.33..0.71 A; 20 structures) Average heavy atom RMSD to mean : 0.96 +/- 0.10 A (0.83..1.21 A; 20 structures)