Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 2.16 1 0.0091 0.30 4 7.7 0.30 0 0.7741 4.46 2 2.30 1 0.0082 0.30 4 8.3 0.30 0 0.7509 3.55 3 2.32 2 0.0095 0.30 5 8.0 0.29 1 0.9716 5.18 4 2.41 0 0.0076 0.16 7 9.7 0.30 0 0.7569 3.69 5 2.43 5 0.0117 0.36 4 8.0 0.29 0 0.7304 4.86 6 2.46 2 0.0102 0.25 4 8.5 0.30 0 0.8585 4.42 7 2.52 3 0.0102 0.31 4 8.9 0.28 0 0.8022 3.87 8 2.54 1 0.0102 0.28 4 9.0 0.31 0 1.0014 4.87 9 2.54 3 0.0107 0.40 6 8.4 0.31 0 0.7605 3.83 10 2.55 1 0.0096 0.30 7 8.8 0.29 0 0.7894 4.02 11 2.58 2 0.0098 0.30 5 9.0 0.30 0 0.7844 4.83 12 2.59 4 0.0123 0.60 4 7.7 0.30 1 0.8785 5.89 13 2.69 5 0.0123 0.41 4 8.3 0.29 1 0.8240 5.27 14 2.73 2 0.0113 0.31 5 9.8 0.30 0 0.7608 3.32 15 2.75 4 0.0114 0.32 6 8.8 0.30 1 0.8097 5.40 16 2.75 2 0.0111 0.38 3 9.5 0.30 0 0.8038 3.54 17 2.78 2 0.0104 0.33 5 8.3 0.35 2 1.0844 8.09 18 2.83 4 0.0123 0.34 3 9.2 0.28 1 0.9383 5.30 19 2.86 4 0.0130 0.36 3 8.5 0.30 1 1.0888 5.24 20 2.92 3 0.0116 0.38 6 8.9 0.30 1 0.9517 5.91 Ave 2.59 3 0.0106 0.33 5 8.7 0.30 0 0.8560 4.78 +/- 0.20 1 0.0014 0.08 1 0.6 0.01 1 0.1089 1.09 Min 2.16 0 0.0076 0.16 3 7.7 0.28 0 0.7304 3.32 Max 2.92 5 0.0130 0.60 7 9.8 0.35 2 1.0888 8.09 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 - H GLN 16 3.15 1 0.03 0.40 * peak 220 Upper QG GLN 16 - H LEU 17 3.97 1 0.01 0.20 * peak 3168 Upper HA ASN 19 - QQG VAL 75 4.01 2 0.03 0.34 *+ peak 2784 Upper H VAL 20 - QB LEU 76 3.83 2 0.03 0.35 * + peak 797 Upper QG1 VAL 20 - H LYS 114 3.96 3 0.06 0.38 *+ + peak 2804 Upper HA ILE 42 - QQD LEU 76 4.17 2 0.03 0.32 + * peak 4647 Upper H VAL 43 - HB VAL 75 4.31 2 0.03 0.34 +* peak 2781 Upper HA GLN 51 - QE PHE 53 4.99 1 0.05 0.41 * peak 679 Upper QB GLN 51 - QD PHE 53 3.94 1 0.01 0.26 * peak 124 Upper H ARG 58 - QQD LEU 59 5.31 2 0.04 0.30 +* peak 2174 Upper H TYR 60 - QB MET 126 4.97 1 0.06 0.31 * peak 789 Upper HA VAL 75 - HG LEU 76 4.88 1 0.02 0.38 * peak 4648 Upper H MET 77 - QE MET 77 4.15 1 0.04 0.24 * peak 4340 Upper HA GLU 83 - HD22 ASN 86 4.85 1 0.06 0.28 * peak 2212 Upper H GLU 85 - HG2 GLU 85 4.02 1 0.01 0.21 * peak 465 Upper QB GLU 85 - QB ASN 86 4.31 1 0.02 0.36 * peak 2522 Upper H THR 99 - HB THR 99 3.25 8 0.11 0.29 + + * + ++ ++ peak 2201 Upper H ASN 107 - HD22 ASN 107 5.09 1 0.01 0.25 * peak 1770 Upper H MET 111 - HG2 MET 111 4.48 2 0.05 0.31 + * peak 3388 Upper HG2 MET 117 - H TRP 118 4.67 1 0.01 0.22 * peak 1078 Upper QG PRO 124 - H ASP 125 3.98 1 0.01 0.22 * peak 1092 Upper H MET 126 - QE MET 126 3.82 1 0.03 0.23 * peak 4371 Upper HD1 TRP 130 - H ASN 131 4.87 1 0.03 0.31 * peak 321 Upper HD1 TRP 135 - H LYS 136 4.61 1 0.03 0.60 * peak 1517 Upper HH2 TRP 135 - QB LEU 138 4.43 1 0.02 0.30 * peak 369 Upper QG2 ILE 144 - HA LYS 148 3.77 1 0.07 0.26 * peak 1121 Upper H VAL 168 - H LEU 169 4.03 10 0.17 0.31 +++ + + ++*+ + peak 1899 VdW CG GLN 16 - C GLN 16 2.90 1 0.01 0.21 * VdW HA ASP 28 - CD PRO 29 2.60 20 0.26 0.31 +++++++*++++++++++++ VdW CG2 ILE 32 - C ILE 32 2.90 5 0.18 0.22 +++ * + VdW O ASN 33 - C ASP 37 2.80 1 0.01 0.22 * VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 ++++++++++++++++*+++ VdW CG1 VAL 75 - C VAL 75 2.90 15 0.20 0.27 ++++++++++++* + + VdW CG GLU 85 - C GLU 85 2.90 1 0.02 0.24 * VdW CG1 VAL 103 - C VAL 103 2.90 1 0.03 0.22 * VdW O ASN 107 - CB SER 108 2.90 1 0.05 0.24 * VdW CG MET 117 - C MET 117 2.90 3 0.13 0.23 * + + VdW O ASN 120 - C LYS 121 2.80 4 0.09 0.26 +*+ + VdW HA ASP 123 - CD PRO 124 2.60 10 0.22 0.31 + +++ +++* ++ VdW C ASP 123 - H ASP 125 2.45 2 0.04 0.35 + * VdW H MET 126 - CG MET 126 2.55 1 0.02 0.22 * VdW CG PHE 132 - C PHE 132 2.90 3 0.03 0.23 *+ + VdW N LYS 156 - HD2 PRO 157 2.45 1 0.01 0.23 * VdW CB LYS 156 - CD PRO 157 3.20 1 0.01 0.24 * VdW CG2 ILE 165 - CD1 ILE 165 3.00 1 0.01 0.24 * VdW N VAL 168 - CG2 VAL 168 2.85 1 0.01 0.23 * VdW N LEU 169 - CD1 LEU 169 3.05 1 0.01 0.23 * Angle PSI VAL 34 -51.00 -31.00 1 1.10 5.18 * Angle PHI ASN 93 -85.00 -59.00 4 3.99 5.40 + * ++ Angle PSI MET 117 116.00 154.00 1 2.79 8.09 * Angle PHI TRP 118 -129.00 -69.00 1 2.88 5.23 * Angle PHI LYS 136 -73.00 -53.00 1 0.41 5.89 * Angle PHI PHE 143 -76.00 -56.00 1 1.08 5.91 * 27 violated distance constraints. 6 violated angle constraints. RMSDs for residues 16..55, 59..126: Average backbone RMSD to mean : 0.53 +/- 0.13 A (0.35..0.89 A; 20 structures) Average heavy atom RMSD to mean : 1.02 +/- 0.10 A (0.88..1.31 A; 20 structures)