Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 6.25 21 0.0272 0.64 4 12.0 0.30 4 1.3775 8.81 2 6.38 18 0.0277 0.68 4 12.4 0.30 2 1.4355 9.96 3 6.38 20 0.0270 0.66 4 12.4 0.30 2 1.4336 9.89 4 6.41 20 0.0274 0.63 4 12.4 0.30 5 1.6082 9.36 5 6.72 19 0.0265 0.66 5 13.9 0.30 5 1.7268 9.44 6 6.83 24 0.0284 0.67 2 13.1 0.30 7 1.7518 8.88 7 6.92 20 0.0264 0.64 6 15.7 0.30 2 1.4401 11.40 8 7.04 18 0.0269 0.69 6 14.4 0.28 5 1.7681 10.21 9 7.09 22 0.0297 0.69 4 14.3 0.30 2 1.3536 9.19 10 7.11 23 0.0291 0.65 2 14.0 0.31 2 1.5831 9.64 11 7.16 21 0.0292 0.79 2 14.0 0.29 3 1.6538 10.11 12 7.36 22 0.0280 0.85 4 14.5 0.31 3 1.8350 14.28 13 7.44 19 0.0274 0.69 7 14.8 0.30 4 1.9440 15.97 14 7.48 20 0.0268 0.67 6 15.6 0.30 9 1.9278 10.15 15 7.66 18 0.0275 0.70 7 16.1 0.29 4 1.9335 14.54 16 7.74 19 0.0274 0.83 6 14.7 0.45 3 2.0088 17.51 17 7.74 21 0.0291 0.86 6 13.9 0.31 2 1.7466 13.92 18 7.74 20 0.0281 0.62 6 15.5 0.30 8 1.8945 9.00 19 7.89 16 0.0271 0.87 9 16.5 0.31 2 1.7652 14.66 20 7.92 24 0.0284 0.72 6 15.1 0.30 7 2.0640 15.25 Ave 7.16 20 0.0278 0.71 5 14.3 0.31 4 1.7126 11.61 +/- 0.53 2 0.0009 0.08 2 1.3 0.03 2 0.2142 2.75 Min 6.25 16 0.0264 0.62 2 12.0 0.28 2 1.3536 8.81 Max 7.92 24 0.0297 0.87 9 16.5 0.45 9 2.0640 17.51 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H GLN 16 - H LEU 17 3.67 7 0.15 0.59 + ++ + +*+ peak 222 Upper HB2 PHE 21 - QG2 THR 115 4.08 20 0.26 0.32 ++++++++++++++++*+++ peak 2644 Upper QD PHE 21 - H GLY 73 4.33 9 0.21 0.31 ++ + * + +++ + peak 1907 Upper H ASN 33 - QQD LEU 36 4.38 9 0.18 0.36 + * + + +++++ peak 351 Upper HB2 ASN 33 - QG1 VAL 34 5.82 7 0.14 0.34 * + + + ++ + peak 2519 Upper H ILE 42 - QG2 VAL 43 4.63 8 0.14 0.27 + + +++* + + peak 2960 Upper HA ILE 42 - QQG VAL 75 3.99 17 0.24 0.31 ++*+++++++++++ ++ + peak 2793 Upper QG2 ILE 42 - H LYS 74 4.47 15 0.24 0.30 +++ *+ + +++++++++ peak 2011 Upper QD1 ILE 42 - H VAL 43 4.54 20 0.42 0.59 ++*+++++++++++++++++ peak 3258 Upper H VAL 43 - HB VAL 43 3.53 7 0.15 0.23 * ++ + ++ + peak 1506 Upper QG1 VAL 43 - H VAL 75 4.53 20 0.42 0.60 ++++++++++++++*+++++ peak 2946 Upper QQG VAL 43 - H ASP 106 4.37 9 0.19 0.36 * +++ +++ ++ peak 455 Upper H ALA 45 - H THR 46 4.11 14 0.24 0.33 ++ + +++ +++*++ ++ peak 507 Upper HA ALA 45 - H ARG 104 4.29 12 0.20 0.45 +++++++++ * + + peak 9 Upper HB THR 46 - QQG VAL 103 3.76 7 0.13 0.33 ++ +++ +* peak 3043 Upper QG2 THR 46 - HG2 PRO 48 3.85 20 0.45 0.50 +++++*++++++++++++++ peak 2479 Upper QG2 THR 46 - H GLY 49 4.97 18 0.25 0.33 +++++ +++++++++*+ ++ peak 1181 Upper H PHE 50 - HA PRO 65 4.78 6 0.18 0.26 + + +++ * peak 370 Upper H LEU 59 - HG LEU 59 3.75 7 0.12 0.34 + +*+ + ++ peak 113 Upper QQG VAL 79 - QB ASP 82 3.94 20 0.40 0.48 ++++*+++++++++++++++ peak 3874 Upper QQG VAL 103 - HA SER 108 3.44 7 0.28 0.87 ++ +++ *+ peak 787 Upper H ARG 104 - H GLU 109 4.25 13 0.33 0.53 +++++++++++ * + peak 251 Upper H ASP 106 - H SER 108 4.31 13 0.44 0.79 ++++++++++* + + peak 2020 Upper H ASN 107 - H SER 108 3.12 8 0.15 0.33 ++ ++++* + peak 424 Upper HB ILE 119 - QD1 ILE 119 3.01 12 0.12 0.22 ++ + +++++* + + + peak 2001 Upper QD1 ILE 144 - H GLU 145 4.31 8 0.14 0.39 + * ++++ + + peak 2091 VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 ++++*+++++++++++++++ VdW O ASP 106 - CB ASN 107 2.90 7 0.10 0.31 ++ +++ *+ VdW O ASN 120 - C LYS 121 2.80 7 0.11 0.31 + + * + + ++ VdW CG2 ILE 144 - C ILE 144 2.90 17 0.23 0.29 +++++++++ + ++ +*+++ Angle PSI LEU 47 94.00 144.00 20 10.86 14.59 +++++++++++++++++++* Angle PSI ASP 106 -48.00 -12.00 7 5.31 17.51 ++ +*+ ++ Angle PHI SER 108 -88.00 -50.00 13 5.51 9.24 ++++++++++* + + Angle PSI ASN 120 -9.00 11.00 7 4.03 9.98 + * +++ + + 26 violated distance constraints. 4 violated van der Waals constraints. 4 violated angle constraints. RMSDs for residues 18..123: Average backbone RMSD to mean : 0.96 +/- 0.26 A (0.66..1.67 A; 20 structures) Average heavy atom RMSD to mean : 1.51 +/- 0.21 A (1.25..2.07 A; 20 structures)