Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 3.33 10 0.0106 0.33 6 9.3 0.33 5 1.7464 12.27 2 3.51 16 0.0121 0.28 5 10.5 0.30 5 1.7849 12.71 3 3.60 12 0.0146 0.44 4 8.6 0.30 4 1.7291 12.60 4 3.66 16 0.0134 0.34 5 9.6 0.30 6 1.7701 12.43 5 3.97 23 0.0162 0.43 5 10.5 0.35 8 1.5751 10.36 6 4.05 15 0.0137 0.43 6 10.5 0.33 6 1.8724 12.36 7 4.21 28 0.0140 0.32 6 10.8 0.30 9 1.9584 12.49 8 4.58 26 0.0152 0.36 6 11.0 0.30 9 2.1122 12.68 9 4.59 20 0.0138 0.39 8 13.0 0.33 8 1.8783 12.54 10 4.76 19 0.0151 0.37 10 12.4 0.35 6 1.8255 13.17 11 4.78 24 0.0157 0.34 8 11.6 0.33 8 1.9516 12.10 12 4.82 17 0.0151 0.58 8 12.3 0.33 6 2.0248 13.16 13 4.82 19 0.0150 0.44 9 11.5 0.32 7 1.9693 12.73 14 5.04 19 0.0126 0.33 10 12.7 0.33 8 2.1377 13.75 15 5.07 20 0.0182 0.65 6 12.4 0.30 9 1.9703 12.70 16 5.14 24 0.0180 0.43 8 12.6 0.33 6 1.9245 13.06 17 5.35 19 0.0168 0.42 9 13.1 0.34 7 2.0204 13.73 18 5.53 18 0.0162 0.44 12 13.5 0.35 6 1.8109 12.70 19 5.58 25 0.0179 0.40 9 14.0 0.33 8 1.9374 12.43 20 5.58 18 0.0163 0.42 9 14.4 0.42 10 2.1073 11.92 Ave 4.60 19 0.0150 0.41 7 11.7 0.33 7 1.9053 12.59 +/- 0.70 4 0.0020 0.09 2 1.5 0.03 2 0.1405 0.69 Min 3.33 10 0.0106 0.28 4 8.6 0.30 4 1.5751 10.36 Max 5.58 28 0.0182 0.65 12 14.4 0.42 10 2.1377 13.75 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper QD2 LEU 17 - HA2 GLY 78 4.50 7 0.08 0.25 + + + + + *+ peak 3786 Upper H PHE 21 - QG1 VAL 75 4.43 9 0.08 0.26 + + + ++ +*+ + peak 501 Upper H VAL 34 - QD2 LEU 36 5.50 6 0.06 0.20 + ++ + * + peak 1947 Upper HG LEU 36 - HB2 ASN 86 5.50 9 0.09 0.28 ++ ++ + ++ * + peak 1870 Upper H VAL 43 - HB VAL 75 4.89 11 0.18 0.37 + +*+ ++ +++++ peak 2781 Upper QD1 LEU 47 - QG2 ILE 63 3.56 12 0.14 0.39 ++ + +*+ + ++ ++ + peak 1315 Upper QD2 LEU 47 - QE PHE 50 4.57 6 0.05 0.18 + + +++ * peak 1529 Upper H PHE 53 - QG2 VAL 64 5.13 6 0.07 0.30 * +++ + + peak 1475 Upper QD PHE 53 - H CYS 62 5.50 7 0.06 0.20 + + ++ * + + peak 927 Upper QD PHE 53 - QG1 VAL 64 3.75 20 0.23 0.36 +++++++*++++++++++++ peak 132 Upper H ARG 58 - QD1 LEU 59 5.50 8 0.08 0.28 * +++ + + + + peak 2174 Upper HB VAL 64 - HD2 PRO 65 3.73 6 0.07 0.23 + *++ + + peak 3852 Upper HB VAL 64 - HD3 PRO 65 4.72 6 0.04 0.13 + *++ + + peak 3851 Upper QG1 VAL 64 - HG2 PRO 65 3.84 14 0.15 0.30 +++ ++ + +++++*+ + peak 4550 Upper HA LEU 87 - HB VAL 90 4.38 7 0.08 0.28 * + + ++ + + peak 3980 Upper HG2 MET 117 - H TRP 118 4.44 8 0.16 0.44 + + + +++* + peak 913 Upper H ARG 137 - HG2 ARG 137 4.28 7 0.04 0.14 + *++ ++ + peak 1135 VdW HA ASP 28 - CD PRO 29 2.60 18 0.23 0.29 ++ +++ ++++++*++++++ VdW O LEU 36 - CB ASP 37 2.90 19 0.24 0.28 ++++ +++*+++++++++++ VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 ++*+++++++++++++++++ VdW HA VAL 64 - CD PRO 65 2.60 6 0.14 0.22 * +++ + + VdW CG1 VAL 64 - C VAL 64 2.90 6 0.09 0.30 + +*+ + + VdW N VAL 75 - CG1 VAL 75 2.85 11 0.13 0.24 + +++ ++ *++++ VdW CG2 VAL 75 - C VAL 75 2.90 11 0.18 0.33 + ++* ++ +++++ VdW O ASN 120 - C LYS 121 2.80 14 0.25 0.42 ++ ++ ++ +++++++ * VdW HA ASP 123 - CD PRO 124 2.60 8 0.18 0.30 + *+ + ++ + + Angle PHI VAL 34 -81.00 -61.00 6 4.10 10.36 * ++ + + + Angle PSI MET 35 -35.00 -15.00 19 11.41 13.75 ++++ ++++++++*++++++ Angle PHI LEU 36 -115.00 -83.00 19 9.09 12.58 ++++ ++++++++*++++++ Angle PSI LEU 36 -34.00 10.00 19 11.53 13.73 ++++ +++++++++++*+++ Angle PSI LEU 47 94.00 144.00 8 5.13 8.08 + + ++*+ + + Angle PSI CYS 62 148.00 170.00 8 4.94 8.06 *+++++ + + Angle PHI ILE 63 -151.00 -129.00 12 5.76 8.95 + *+++++ + ++++ Angle PSI MET 117 116.00 154.00 17 6.86 11.56 ++++++*+ + ++++++++ Angle PHI TRP 118 -129.00 -69.00 8 4.62 7.46 +++++ + * + Angle PSI ASN 120 -9.00 11.00 9 4.87 7.87 ++ * +++++ + 17 violated distance constraints. 10 violated angle constraints. RMSDs for residues 18..124: Average backbone RMSD to mean : 0.56 +/- 0.09 A (0.37..0.76 A; 20 structures) Average heavy atom RMSD to mean : 1.07 +/- 0.10 A (0.88..1.30 A; 20 structures)