Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 3.97 6 0.0127 0.70 6 10.1 0.36 6 1.8588 12.49 2 4.04 11 0.0145 0.65 7 10.3 0.30 4 1.6816 12.26 3 4.07 20 0.0165 0.75 5 9.9 0.30 4 1.7356 12.14 4 4.45 22 0.0151 0.48 7 10.4 0.30 9 1.8715 13.41 5 4.62 23 0.0147 0.38 5 13.0 0.30 11 2.0506 13.24 6 4.62 15 0.0151 0.60 6 11.3 0.30 7 1.9738 12.95 7 4.81 24 0.0143 0.35 6 11.8 0.34 10 2.0080 12.11 8 5.17 14 0.0172 0.70 7 11.4 0.32 7 1.9463 12.89 9 5.22 27 0.0190 0.58 5 10.6 0.30 8 2.1412 13.21 10 5.89 20 0.0185 0.69 12 12.6 0.39 11 1.9636 12.02 11 6.13 19 0.0196 0.70 11 13.1 0.32 8 1.9729 12.11 12 6.17 22 0.0221 0.73 8 11.9 0.32 6 1.6902 12.35 13 6.40 23 0.0189 0.76 10 14.2 0.46 10 2.1030 12.58 14 6.45 28 0.0216 0.68 10 14.0 0.30 10 1.9762 13.00 15 6.53 27 0.0208 0.72 13 13.0 0.42 8 1.9991 12.11 16 6.57 28 0.0239 0.63 6 11.9 0.38 7 1.9129 13.40 17 6.63 26 0.0206 0.64 12 13.9 0.30 7 2.0155 12.67 18 6.71 25 0.0246 1.27 8 11.7 0.31 10 2.0055 12.23 19 6.90 10 0.0168 0.73 14 16.0 0.38 6 1.8631 14.28 20 6.91 28 0.0212 0.68 10 14.8 0.32 8 2.1194 12.42 Ave 5.61 21 0.0184 0.67 8 12.3 0.34 8 1.9444 12.69 +/- 1.03 6 0.0033 0.18 3 1.7 0.05 2 0.1269 0.58 Min 3.97 6 0.0127 0.35 5 9.9 0.30 4 1.6816 12.02 Max 6.91 28 0.0246 1.27 14 16.0 0.46 11 2.1412 14.28 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HB3 LEU 17 - HA2 GLY 78 5.50 6 0.07 0.26 + * +++ + peak 82 Upper QD2 LEU 17 - HA2 GLY 78 3.79 7 0.24 0.75 + * + +++ + peak 3786 Upper HD2 HIS 18 - QG2 VAL 79 4.58 6 0.06 0.18 *+ ++ ++ peak 498 Upper H VAL 20 - QG1 VAL 75 3.47 8 0.06 0.16 + + + ++ + * + peak 795 Upper HG LEU 36 - HB2 ASN 86 5.50 9 0.10 0.26 ++ *++ + + + + peak 1870 Upper H VAL 43 - HB VAL 75 4.12 10 0.35 0.76 + + +++*++ + + peak 2781 Upper HA ARG 54 - H CYS 62 5.50 6 0.08 0.18 + * +++ + peak 931 Upper H ARG 58 - QD1 LEU 59 5.50 10 0.10 0.22 + ++ ++++ ++ * peak 2174 Upper HA LEU 59 - HB3 TYR 60 4.73 14 0.20 0.45 ++*++ +++ + ++ + ++ peak 3435 Upper HB3 LEU 59 - QD TYR 60 5.43 8 0.08 0.29 + +++++ + * peak 50 Upper QD1 LEU 59 - HE3 TRP 118 4.08 14 0.13 0.27 +++++ + ++ ++ +++ * peak 449 Upper QD2 LEU 59 - QD TYR 60 4.47 13 0.20 0.35 *++++ +++ + ++ + + peak 701 Upper HB VAL 64 - HD3 PRO 65 3.97 6 0.16 0.57 + + ++* + peak 3851 Upper HD21 ASN 86 - HB VAL 90 5.14 6 0.07 0.21 +++ * + + peak 2125 VdW HA ASP 28 - CD PRO 29 2.60 17 0.24 0.29 ++ +++++*+++++++++ VdW O LEU 36 - CB ASP 37 2.90 20 0.25 0.34 ++++++++++++++++++*+ VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 +++++++*++++++++++++ VdW CG1 VAL 43 - C VAL 43 2.90 8 0.14 0.26 + + +* +++ + VdW HB3 TYR 60 - HD2 PRO 61 2.00 7 0.17 0.28 + + + ++ * + VdW HA VAL 64 - CD PRO 65 2.60 6 0.15 0.24 * + +++ + VdW O ASN 120 - C LYS 121 2.80 14 0.26 0.42 ++ ++ ++ +++ +* ++ + VdW HA ASP 123 - CD PRO 124 2.60 11 0.20 0.31 + + +*+ + + + ++ + Angle PSI VAL 34 -51.00 -31.00 10 5.58 14.28 + +++ +++ + +* Angle PSI MET 35 -35.00 -15.00 20 11.70 12.85 ++++++++*+++++++++++ Angle PHI LEU 36 -115.00 -83.00 20 9.72 11.52 ++++++++*+++++++++++ Angle PSI LEU 36 -34.00 10.00 19 11.66 13.41 +++*++++++++++++++ + Angle PSI CYS 62 148.00 170.00 7 4.36 10.08 +++ + *+ + Angle PHI ILE 63 -151.00 -129.00 11 4.97 8.88 ++++* + +++ + + Angle PSI MET 117 116.00 154.00 16 6.50 13.21 + ++ ++*++++++++++ Angle PHI TRP 118 -129.00 -69.00 14 5.69 9.21 + ++++ ++ ++*++++ Angle PSI ASN 120 -9.00 11.00 12 5.66 11.24 + ++ ++ ++ +++ + * 14 violated distance constraints. 9 violated angle constraints. RMSDs for residues 18..124: Average backbone RMSD to mean : 0.61 +/- 0.12 A (0.45..0.86 A; 20 structures) Average heavy atom RMSD to mean : 1.12 +/- 0.12 A (0.93..1.35 A; 20 structures)