Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 8.94 23 0.0296 0.72 10 16.9 0.34 6 1.7381 10.14 2 9.77 32 0.0322 0.69 8 17.0 0.30 11 2.1196 10.29 3 9.81 29 0.0313 0.65 12 19.2 0.30 6 1.7990 10.47 4 9.97 31 0.0314 0.68 10 18.6 0.32 9 2.1003 9.76 5 10.13 29 0.0314 0.64 10 18.3 0.41 8 1.7908 10.51 6 10.16 25 0.0307 0.66 8 18.7 0.44 8 2.1028 14.21 7 10.42 22 0.0317 1.03 11 20.0 0.34 7 2.1167 15.02 8 10.53 26 0.0316 0.70 14 21.1 0.35 7 1.8173 9.26 9 10.55 35 0.0337 1.00 10 17.6 0.30 7 2.1388 15.24 10 10.70 28 0.0300 0.65 17 21.0 0.30 8 2.3186 14.36 11 10.77 30 0.0316 0.96 12 19.4 0.33 5 2.4677 20.29 12 10.80 24 0.0314 0.95 14 20.8 0.31 3 2.1127 15.97 13 10.81 34 0.0335 0.64 11 19.2 0.30 5 2.0504 13.63 14 10.87 28 0.0320 0.97 10 20.2 0.33 6 2.2574 15.48 15 10.89 33 0.0321 0.65 13 19.7 0.33 9 2.0029 10.95 16 11.07 28 0.0318 0.94 14 19.2 0.31 10 2.4006 16.08 17 11.11 29 0.0336 1.00 11 19.0 0.31 8 2.1718 15.37 18 11.15 36 0.0337 0.66 15 19.9 0.30 9 1.9212 9.90 19 11.25 29 0.0332 0.71 12 20.0 0.39 11 2.2645 14.66 20 11.29 38 0.0329 0.67 13 21.2 0.32 8 2.0457 11.90 Ave 10.55 29 0.0320 0.78 12 19.4 0.33 8 2.0868 13.18 +/- 0.58 4 0.0012 0.15 2 1.2 0.04 2 0.1966 2.88 Min 8.94 22 0.0296 0.64 8 16.9 0.30 3 1.7381 9.26 Max 11.29 38 0.0337 1.03 17 21.2 0.44 11 2.4677 20.29 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 15 0.36 0.58 ++++++++ ++++ + * + peak 222 Upper QD PHE 21 - QQG VAL 71 3.47 6 0.15 0.31 + +++ + * peak 3330 Upper QD PHE 21 - H GLY 73 4.33 8 0.16 0.31 + ++ + ++ *+ peak 1907 Upper QG2 ILE 42 - H LYS 74 4.47 10 0.14 0.26 *+ + +++ + +++ peak 2011 Upper QD1 ILE 42 - H VAL 43 4.54 20 0.31 0.39 +++++++++++++++++*++ peak 3258 Upper QG1 VAL 43 - H VAL 75 4.53 20 0.50 0.57 +++++++++++++++*++++ peak 2946 Upper QQG VAL 43 - H ASP 106 4.37 6 0.16 0.32 + + * + ++ peak 455 Upper H ALA 45 - H THR 46 4.11 6 0.17 0.27 + + + * ++ peak 507 Upper H THR 46 - QB GLU 105 5.24 17 0.24 0.31 ++++++ +++* + ++++++ peak 2072 Upper HB THR 46 - QQG VAL 103 3.76 7 0.14 0.41 + + *+ + ++ peak 3043 Upper QG2 THR 46 - HG2 PRO 48 3.85 20 0.40 0.47 +++++++++++++++++++* peak 2479 Upper QQD LEU 47 - HA VAL 100 4.11 9 0.15 0.30 ++++ + + * ++ peak 2171 Upper H PHE 50 - HA PRO 65 4.78 8 0.18 0.24 +*+ + + + + + peak 370 Upper QE PHE 50 - H VAL 98 5.03 10 0.18 0.31 + +++ *+++ ++ peak 1873 Upper QD2 LEU 59 - QD TYR 95 4.71 7 0.14 0.46 + + + * + + + peak 701 Upper H ILE 63 - HG12 ILE 63 4.65 8 0.13 0.37 + + ++ ++ *+ peak 979 Upper H GLU 70 - H VAL 71 4.09 6 0.18 0.29 + ++ + *+ peak 442 Upper H LEU 76 - HG LEU 76 4.00 17 0.29 0.36 + ++ *+++++++++++ ++ peak 683 Upper QB LEU 76 - H MET 77 3.40 17 0.23 0.30 + ++ +++++++++*++ ++ peak 91 Upper QQG VAL 79 - QQD LEU 87 2.88 14 0.26 0.45 +++ + +++ ++* + +++ peak 2174 Upper H LEU 87 - HG LEU 87 4.30 6 0.18 0.27 +* + + ++ peak 1819 Upper HA LEU 87 - QD2 LEU 87 3.38 14 0.31 0.43 ++ +++++++ + * ++ + peak 4040 Upper HG LEU 87 - QB GLU 94 3.18 8 0.19 0.32 + + + + * +++ peak 1818 Upper H GLU 94 - H TYR 95 4.06 7 0.09 0.31 + * + + + + + peak 1212 Upper HB3 TYR 95 - QD TYR 116 3.95 8 0.14 0.47 *+++ + + ++ peak 92 Upper QD TYR 95 - HA TYR 116 4.15 15 0.32 0.56 ++++++ ++ + +++*+ + peak 748 Upper QQG VAL 103 - H ASP 106 5.03 11 0.19 0.29 +++++ + + + + * + peak 1988 Upper QQG VAL 103 - HA SER 108 3.09 7 0.34 1.03 * + ++ + ++ peak 4034 Upper H ARG 104 - H GLU 109 4.25 13 0.33 0.52 *+++++ + + + + +++ peak 251 Upper QD ARG 104 - QD2 ASN 107 4.69 6 0.10 0.39 + + + + +* peak 1763 Upper H ASP 106 - H SER 108 4.31 14 0.45 0.72 *+++++ + ++ + + +++ peak 2020 Upper H ASN 107 - H SER 108 3.12 13 0.19 0.45 ++++++ + + + + +*+ peak 424 Upper HB ILE 119 - QD1 ILE 119 3.01 10 0.10 0.21 ++ + +*++ ++ + peak 2001 Upper H LEU 138 - QD1 LEU 138 3.98 8 0.13 0.30 + ++++ + + * peak 3154 Upper QB LEU 138 - HE1 HIS 139 4.23 7 0.12 0.36 + + ++ * + + peak 729 Upper QE LYS 141 - HA ILE 144 4.19 9 0.14 0.52 + + + +*++ + + peak 2844 Upper QD1 ILE 144 - H GLU 145 4.31 11 0.20 0.42 +*+ +++++ + + + peak 2091 VdW CB GLN 16 - H LEU 17 2.55 9 0.13 0.27 ++*+ + + ++ + VdW HA ASP 28 - CD PRO 29 2.60 20 0.29 0.31 +++*++++++++++++++++ VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 +++++++++*++++++++++ VdW N VAL 43 - CG2 VAL 43 2.85 16 0.21 0.23 +++++ ++++++ * ++ ++ VdW CG2 ILE 63 - C ILE 63 2.90 13 0.21 0.33 + ++ ++++++*++ + VdW N TYR 95 - CG TYR 95 2.85 6 0.09 0.21 +++ + * + VdW HA ARG 97 - O THR 115 2.30 9 0.20 0.32 + + + +++++ * VdW O ASP 106 - CB ASN 107 2.90 7 0.11 0.31 * + ++ + ++ VdW HD21 ASN 107 - C ASN 107 2.45 6 0.07 0.23 * + + + ++ VdW HA TRP 118 - CE3 TRP 118 2.60 7 0.15 0.27 + +++ * + + VdW HG LEU 138 - ND1 HIS 139 2.50 6 0.08 0.23 * ++ + + + VdW CG2 ILE 144 - C ILE 144 2.90 18 0.26 0.32 *+++ +++++++ +++++++ Angle PSI THR 39 120.00 150.00 8 4.40 7.71 +* + + ++ ++ Angle PHI VAL 43 -130.00 -110.00 7 4.41 5.64 + + + + ++* Angle PSI LEU 47 94.00 144.00 20 11.72 15.03 ++++++++++++++++*+++ Angle PSI TYR 95 142.00 162.00 7 4.03 11.29 + + * + +++ Angle PHI GLU 96 -157.00 -125.00 11 6.00 14.36 ++++ + * + ++++ Angle PSI GLU 105 -55.00 -35.00 6 2.04 7.82 + * + + ++ Angle PHI ASP 106 -81.00 -55.00 12 4.44 11.13 ++++++ + + + +*+ Angle PSI ASP 106 -48.00 -12.00 7 5.67 20.29 + + *+ + ++ Angle PHI SER 108 -88.00 -50.00 13 6.02 8.00 ++++++ + + + + +*+ Angle PHI TYR 116 -125.00 -97.00 18 7.22 11.90 ++++++ ++++ +++++++* 37 violated distance constraints. 10 violated angle constraints. RMSDs for residues 18..123: Average backbone RMSD to mean : 1.08 +/- 0.28 A (0.71..1.92 A; 20 structures) Average heavy atom RMSD to mean : 1.64 +/- 0.26 A (1.27..2.41 A; 20 structures)