Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 1.62 0 0.0084 0.19 2 6.9 0.30 0 0.6629 3.36 2 1.86 0 0.0087 0.20 3 7.3 0.30 1 0.8123 5.54 3 1.93 1 0.0084 0.35 4 7.0 0.30 1 0.8285 5.32 4 1.98 0 0.0085 0.16 5 7.9 0.30 0 0.6245 2.95 5 1.99 1 0.0073 0.24 4 8.0 0.30 1 0.8181 5.11 6 2.01 0 0.0079 0.20 3 7.5 0.30 1 0.8608 5.35 7 2.03 0 0.0065 0.13 3 8.3 0.30 1 0.8026 5.25 8 2.18 1 0.0087 0.23 5 8.2 0.30 0 0.7195 3.99 9 2.20 1 0.0079 0.23 5 7.8 0.30 0 0.7812 4.60 10 2.21 1 0.0086 0.23 5 7.8 0.30 1 0.8531 5.46 11 2.21 1 0.0093 0.27 5 7.9 0.30 1 0.7342 5.42 12 2.24 1 0.0077 0.23 5 8.1 0.30 1 0.9249 5.40 13 2.26 3 0.0095 0.29 5 7.5 0.30 0 0.6560 3.03 14 2.26 3 0.0097 0.35 4 7.7 0.29 1 0.9725 5.50 15 2.31 2 0.0106 0.52 3 7.5 0.30 1 0.9135 5.61 16 2.33 3 0.0085 0.24 6 7.7 0.30 1 0.8655 5.31 17 2.34 2 0.0093 0.35 5 8.6 0.30 0 0.6464 3.39 18 2.42 2 0.0106 0.57 3 7.6 0.31 1 0.8756 5.32 19 2.43 0 0.0075 0.16 6 8.4 0.37 0 0.8060 4.46 20 2.47 2 0.0117 0.36 4 8.2 0.30 0 0.7517 4.00 Ave 2.16 1 0.0088 0.27 4 7.8 0.30 1 0.7955 4.72 +/- 0.21 1 0.0012 0.11 1 0.4 0.02 0 0.0957 0.90 Min 1.62 0 0.0065 0.13 2 6.9 0.29 0 0.6245 2.95 Max 2.47 3 0.0117 0.57 6 8.6 0.37 1 0.9725 5.61 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 3.20 3 0.06 0.36 + + * peak 220 Upper H VAL 20 - QB LEU 76 3.88 1 0.01 0.29 * peak 797 Upper HA ILE 42 - QQD LEU 76 4.17 1 0.01 0.25 * peak 4647 Upper HB2 SER 44 - HB2 GLU 105 4.14 1 0.01 0.30 * peak 4587 Upper H GLU 85 - HG2 GLU 85 4.08 2 0.03 0.35 * + peak 465 Upper QB ASN 86 - QQG VAL 90 4.20 1 0.03 0.21 * peak 2360 Upper H THR 99 - HB THR 99 3.30 9 0.11 0.24 + +++ *++++ peak 2201 Upper H ASN 107 - HD22 ASN 107 5.17 1 0.04 0.52 * peak 1770 Upper HD21 ASN 107 - HB3 GLU 109 5.25 1 0.01 0.20 * peak 1553 Upper QG PRO 124 - H ASP 125 4.03 2 0.02 0.23 + * peak 1092 Upper HD1 TRP 135 - H LYS 136 4.68 1 0.03 0.57 * peak 1517 Upper HH2 TRP 135 - QB LEU 138 4.43 1 0.02 0.27 * peak 369 VdW HA ASP 28 - CD PRO 29 2.60 20 0.26 0.30 ++++*+++++++++++++++ VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 ++++++++++++++++*+++ VdW N LEU 55 - CD1 LEU 55 3.05 1 0.02 0.23 * VdW CG1 VAL 75 - C VAL 75 2.90 13 0.22 0.25 ++++ ++*++ ++ ++ VdW CG GLU 85 - C GLU 85 2.90 1 0.02 0.22 * VdW HG2 GLU 91 - C GLU 91 2.50 1 0.02 0.37 * VdW N ASN 107 - OD1 ASN 107 2.75 1 0.01 0.24 * VdW CB ASN 107 - H SER 108 2.55 1 0.02 0.23 * VdW CG ASN 107 - H SER 108 2.45 1 0.01 0.20 * VdW CG MET 117 - C MET 117 2.90 2 0.14 0.24 * + VdW O ASN 120 - C LYS 121 2.80 5 0.08 0.24 +* + + + 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 0.23 * + VdW CG PHE 132 - C PHE 132 2.90 6 0.07 0.25 *+ + + + + VdW HA LYS 156 - CD PRO 157 2.60 1 0.04 0.29 * Angle PHI ASN 93 -85.00 -59.00 10 4.21 5.54 *+ +++ +++ + + Angle PHI TYR 95 -138.00 -108.00 1 2.27 5.61 * Angle PHI LYS 136 -73.00 -53.00 1 0.43 5.32 * 12 violated distance constraints. 3 violated angle constraints. RMSDs for residues 16..55, 59..126: Average backbone RMSD to mean : 0.52 +/- 0.12 A (0.40..0.91 A; 20 structures) Average heavy atom RMSD to mean : 1.00 +/- 0.11 A (0.85..1.31 A; 20 structures)