Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 1.66 1 0.0078 0.27 3 7.0 0.25 0 0.6613 3.16 2 1.76 1 0.0097 0.24 2 7.2 0.25 0 0.6955 3.66 3 1.92 2 0.0093 0.28 4 7.1 0.30 0 0.7310 3.57 4 1.94 0 0.0082 0.20 2 8.1 0.28 0 0.5842 2.77 5 1.94 0 0.0075 0.15 5 8.3 0.30 0 0.6980 4.41 6 1.96 2 0.0107 0.28 3 6.9 0.29 0 0.7637 4.05 7 2.09 0 0.0081 0.16 3 8.9 0.30 0 0.7425 3.59 8 2.15 0 0.0081 0.20 6 8.2 0.30 0 0.7556 3.95 9 2.21 1 0.0096 0.20 4 7.8 0.30 1 0.8630 5.02 10 2.21 2 0.0102 0.28 3 8.5 0.30 0 0.7002 3.08 11 2.25 0 0.0090 0.20 4 8.8 0.30 0 0.7605 4.63 12 2.31 1 0.0098 0.28 4 8.4 0.27 1 0.9832 5.65 13 2.35 4 0.0110 0.45 4 7.9 0.30 0 0.8168 4.30 14 2.35 3 0.0103 0.28 4 9.0 0.29 0 0.7337 3.47 15 2.37 1 0.0097 0.28 4 8.3 0.30 1 0.8983 5.64 16 2.39 5 0.0117 0.50 5 7.7 0.29 0 0.6040 2.88 17 2.45 0 0.0086 0.18 5 10.3 0.31 0 0.7019 3.70 18 2.47 4 0.0113 0.45 4 8.1 0.30 0 0.7472 4.28 19 2.50 2 0.0108 0.41 4 8.5 0.30 1 0.9365 6.51 20 2.51 2 0.0097 0.27 5 8.6 0.30 0 0.9251 4.81 Ave 2.19 2 0.0096 0.28 4 8.2 0.29 0 0.7651 4.16 +/- 0.25 1 0.0012 0.10 1 0.8 0.02 0 0.1055 0.97 Min 1.66 0 0.0075 0.15 2 6.9 0.25 0 0.5842 2.77 Max 2.51 5 0.0117 0.50 6 10.3 0.31 1 0.9832 6.51 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 3.28 5 0.07 0.28 + + * + + peak 220 Upper H GLN 16 - QG GLN 16 3.67 1 0.02 0.36 * peak 223 Upper HA ASN 19 - QQG VAL 75 4.01 1 0.02 0.27 * peak 2784 Upper QG1 VAL 20 - H LYS 114 4.08 2 0.03 0.28 * + peak 2804 Upper H LEU 36 - H ASP 37 3.72 1 0.01 0.23 * peak 2198 Upper H LEU 36 - H ARG 38 4.64 1 0.04 0.21 * peak 2199 Upper HA ILE 42 - QQG VAL 75 3.99 1 0.11 0.20 * peak 2793 Upper HB2 SER 44 - HB2 GLU 105 4.14 1 0.01 0.27 * peak 4587 Upper H THR 46 - QG GLU 105 4.12 1 0.01 0.21 * peak 2380 Upper HA GLN 51 - QE PHE 53 5.12 1 0.04 0.25 * peak 679 Upper QB GLN 51 - QD PHE 53 4.04 1 0.01 0.24 * peak 124 Upper HA VAL 75 - HG LEU 76 4.88 1 0.01 0.29 * peak 4648 Upper QB ASN 86 - QQG VAL 90 4.20 2 0.03 0.26 + * peak 2360 Upper H ASN 107 - HD22 ASN 107 5.30 1 0.02 0.50 * peak 1770 Upper H ASN 107 - H GLU 109 4.21 1 0.02 0.34 * peak 1771 Upper HA MET 111 - QQG VAL 113 4.42 1 0.16 0.20 * peak 2803 Upper QG PRO 124 - H ASP 125 4.13 1 0.01 0.23 * peak 1092 Upper HD1 TRP 130 - H ASN 131 5.00 1 0.02 0.41 * peak 321 Upper HD1 TRP 135 - H LYS 136 4.80 2 0.04 0.45 + * peak 1517 Upper HH2 TRP 135 - QB LEU 138 4.54 2 0.02 0.22 + * peak 369 Upper QG2 ILE 144 - HA LYS 148 3.77 3 0.09 0.29 + + * peak 1121 VdW O LEU 15 - C GLN 16 2.80 1 0.02 0.23 * VdW CG GLN 16 - C GLN 16 2.90 1 0.01 0.22 * VdW CG GLN 27 - C GLN 27 2.90 1 0.02 0.20 * VdW HA ASP 28 - CD PRO 29 2.60 19 0.24 0.25 *++++++++++++ ++++++ VdW CG2 ILE 32 - C ILE 32 2.90 6 0.17 0.22 + + + + *+ VdW HA THR 39 - CD PRO 40 2.60 20 0.28 0.30 +++++++*++++++++++++ VdW CG1 VAL 75 - C VAL 75 2.90 11 0.19 0.24 + + + ++* +++ + + VdW CA LEU 76 - CD2 LEU 76 3.00 1 0.01 0.21 * VdW O ARG 104 - O ASN 107 2.60 1 0.06 0.21 * VdW O ASN 120 - C LYS 121 2.80 2 0.04 0.22 + * VdW HA ASP 123 - CD PRO 124 2.60 6 0.18 0.31 + + +*+ + VdW CG PHE 132 - C PHE 132 2.90 5 0.05 0.23 + ++ +* VdW HA LYS 156 - CD PRO 157 2.60 2 0.05 0.29 * + VdW CG2 ILE 165 - CD1 ILE 165 3.00 1 0.01 0.24 * VdW N LEU 169 - CD1 LEU 169 3.05 1 0.01 0.23 * Angle PHI ASN 93 -85.00 -59.00 1 2.94 5.02 * Angle PHI PHE 143 -76.00 -56.00 3 1.63 6.51 + + * 21 violated distance constraints. 2 violated angle constraints. RMSDs for residues 16..55, 59..126: Average backbone RMSD to mean : 0.46 +/- 0.07 A (0.32..0.58 A; 20 structures) Average heavy atom RMSD to mean : 0.94 +/- 0.08 A (0.79..1.15 A; 20 structures)