Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 5.90 20 0.0223 0.79 9 13.4 0.34 9 2.4414 14.61 2 6.46 31 0.0212 0.43 13 16.7 0.31 10 2.3344 15.76 3 6.57 28 0.0250 0.83 9 14.0 0.33 9 2.5684 15.77 4 6.70 43 0.0252 0.51 9 17.6 0.30 11 2.1857 11.66 5 7.00 35 0.0257 0.52 10 16.8 0.32 8 2.3112 12.33 6 7.21 26 0.0226 0.47 9 17.0 0.31 15 2.7566 15.40 7 7.35 34 0.0248 0.87 11 17.0 0.31 11 2.5588 13.56 8 7.46 26 0.0271 0.89 10 16.3 0.31 12 2.6901 13.05 9 8.18 41 0.0274 0.50 9 19.3 0.47 10 2.4617 12.05 10 8.42 33 0.0297 0.79 12 15.6 0.31 12 3.0895 15.73 11 8.67 41 0.0288 0.58 14 20.0 0.33 7 2.4411 15.10 12 8.73 41 0.0300 0.90 11 19.8 0.30 14 2.7676 13.87 13 9.25 46 0.0285 0.50 14 20.2 0.38 11 2.6916 15.23 14 9.29 39 0.0323 0.80 13 18.3 0.35 13 2.7963 19.40 15 9.46 43 0.0283 0.54 19 21.9 0.40 13 2.6045 13.19 16 9.47 43 0.0332 0.84 17 21.0 0.33 11 2.5805 16.37 17 9.50 43 0.0293 0.59 19 22.6 0.47 11 2.3632 11.28 18 9.74 26 0.0256 0.67 16 17.6 0.46 11 3.1390 29.33 19 9.78 35 0.0272 0.84 18 22.4 0.48 12 2.6764 14.06 20 9.79 36 0.0302 0.85 21 20.7 0.31 11 2.6988 14.95 Ave 8.25 36 0.0272 0.69 13 18.4 0.36 11 2.6078 15.14 +/- 1.27 7 0.0031 0.16 4 2.6 0.06 2 0.2352 3.74 Min 5.90 20 0.0212 0.43 9 13.4 0.30 7 2.1857 11.28 Max 9.79 46 0.0332 0.90 21 22.6 0.48 15 3.1390 29.33 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper QG1 VAL 22 - QB ALA 45 4.89 8 0.08 0.21 +++ +* + + + peak 1363 Upper QD PHE 26 - H PHE 147 5.42 14 0.15 0.40 ++++ + +++++++ +* peak 813 Upper QG1 VAL 34 - HB3 MET 35 5.09 9 0.07 0.17 ++++ +++ + * peak 1470 Upper QD1 ILE 42 - HA VAL 43 3.91 17 0.10 0.15 ++++++++*++++ ++++ peak 276 Upper HA ALA 45 - QD1 ILE 102 4.69 9 0.08 0.21 + + ++ + * + ++ peak 1961 Upper HA ALA 45 - H VAL 103 5.19 18 0.17 0.28 +++++++++ + +*++++++ peak 1123 Upper HA ALA 45 - H GLU 105 4.03 12 0.12 0.22 + + + +++ +*+ + ++ peak 1229 Upper HB2 LEU 47 - HB VAL 71 4.44 6 0.13 0.50 ++ ++ +* peak 2440 Upper HG LEU 47 - H PHE 50 5.21 8 0.11 0.48 + ++ + *+ ++ peak 1734 Upper QD2 LEU 47 - H PHE 50 5.50 6 0.06 0.20 +* ++ ++ peak 1729 Upper HB2 GLN 51 - HA ILE 63 5.50 15 0.13 0.25 + ++++ +++++++ +*+ peak 325 Upper QD PHE 53 - HB3 ARG 54 4.19 7 0.08 0.59 +*+ + + + + peak 124 Upper H CYS 62 - QD1 ILE 119 5.48 7 0.07 0.18 + + + ++* + peak 929 Upper HA LEU 76 - QG1 VAL 79 4.76 10 0.11 0.19 ++* + + + ++ ++ peak 512 Upper H GLY 78 - QG2 VAL 79 3.95 7 0.06 0.21 +* + + + ++ peak 944 Upper QG1 VAL 79 - H LEU 84 3.87 10 0.09 0.25 + +* +++ ++ + + peak 197 Upper HA THR 99 - H ASN 162 4.32 9 0.09 0.20 + +++++ ++ * peak 694 Upper H VAL 100 - QG1 VAL 113 4.01 6 0.15 0.58 + + *++ + peak 844 Upper QG1 VAL 100 - H TYR 116 5.50 7 0.08 0.38 + + *+++ + peak 147 Upper H GLY 101 - HB ILE 102 5.50 20 0.36 0.51 +++*++++++++++++++++ peak 978 Upper H GLY 101 - HG13 ILE 102 4.67 18 0.46 0.90 +++++ +++++*++++ +++ peak 1954 Upper H ILE 102 - HA ALA 112 4.52 9 0.09 0.28 ++ + + +*+ ++ peak 577 Upper QD1 ILE 102 - H VAL 103 4.09 6 0.06 0.19 + + * + + + peak 2347 Upper H VAL 103 - H ASN 107 4.79 6 0.07 0.23 * + + + + + peak 430 Upper H ARG 104 - H SER 108 5.50 18 0.23 0.31 + + ++++++++++++*+++ peak 615 Upper HG2 ARG 104 - H GLU 105 4.53 9 0.10 0.23 ++ + ++ + *+ + peak 1234 Upper HG2 ARG 104 - H ASP 106 4.43 6 0.06 0.15 +++ + * + peak 454 Upper HG3 ARG 104 - H GLU 109 4.71 11 0.11 0.21 ++*++ +++ + ++ peak 250 Upper HB VAL 113 - H LYS 114 3.36 6 0.09 0.34 + + *++ + peak 1206 Upper H ASP 125 - HG2 LYS 141 4.99 7 0.09 0.33 + + *+ + ++ peak 1098 Upper H MET 126 - HA PHE 127 5.12 6 0.05 0.20 + * ++ + + peak 730 Upper HD22 ASN 131 - HB2 PHE 132 5.50 8 0.08 0.22 + + + +++ *+ peak 2507 Upper HB3 PHE 132 - HE1 HIS 139 5.37 7 0.08 0.34 ++ + + + * + peak 974 Upper H TRP 135 - HE3 LYS 136 5.50 6 0.08 0.29 ++ + + * + peak 722 Upper QD1 ILE 144 - H LYS 148 4.93 8 0.09 0.26 + + *+ + + ++ peak 2087 Upper H GLU 145 - HG3 GLU 145 4.03 6 0.05 0.15 * + + + + + peak 1167 VdW HA THR 39 - CD PRO 40 2.60 20 0.29 0.30 +++++++++++++*++++++ VdW N ILE 102 - CD1 ILE 102 3.05 9 0.16 0.34 * + ++ + + + ++ VdW C VAL 103 - CG ARG 104 3.10 10 0.18 0.25 *++ + + ++++ + VdW O VAL 103 - O ARG 104 2.60 18 0.26 0.40 +++++++++++++ *+ +++ VdW O VAL 103 - HA ASN 107 2.30 20 0.28 0.33 ++++++++++*+++++++++ VdW N ARG 104 - CG ARG 104 2.85 13 0.19 0.20 +*+ +++ +++ + +++ VdW CG1 VAL 113 - N LYS 114 3.05 6 0.07 0.27 + + *++ + VdW CG LYS 121 - C LYS 121 2.90 6 0.07 0.23 + + + + *+ VdW CB PRO 124 - H ASP 125 2.55 7 0.09 0.28 + +* ++ ++ VdW CG LYS 141 - C LYS 141 2.90 6 0.10 0.24 +++ * + + Angle PSI ILE 42 123.00 143.00 8 5.10 7.41 ++++ +* + + Angle PSI LEU 47 94.00 144.00 20 7.97 9.82 +++++++++*++++++++++ Angle PHI ILE 63 -151.00 -129.00 6 4.20 7.29 * + + ++ + Angle PHI GLY 101 -140.00 -82.00 18 8.16 12.93 ++++ ++++* +++++++++ Angle PSI GLY 101 123.00 153.00 20 11.97 16.37 +++++++++++++++*++++ Angle PHI ILE 102 -140.00 -120.00 20 13.22 15.76 +*++++++++++++++++++ Angle PHI GLU 105 -69.00 -49.00 20 10.52 13.59 +++++++++++*++++++++ Angle PHI ILE 119 -78.00 -50.00 7 4.28 10.52 + ++* +++ Angle PSI TRP 135 -52.00 -32.00 9 4.44 9.78 + + +++++ + * Angle PSI LEU 138 -45.00 -15.00 11 5.93 11.48 + ++ + * ++ + +++ Angle PHI HIS 139 -115.00 -77.00 9 3.98 7.69 +++ + + *+++ Angle PSI LYS 140 -53.00 -33.00 6 3.73 10.23 + *++ ++ Angle PSI ILE 144 -54.00 -34.00 6 3.50 9.21 + ++ + + * 36 violated distance constraints. 13 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 4.93 +/- 1.67 A (2.98..8.61 A) Average heavy atom RMSD to mean : 5.49 +/- 1.70 A (3.57..9.22 A)