Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 8.00 22 0.0234 0.58 3 14.3 0.28 0 0.7634 4.06 2 8.46 29 0.0229 0.54 3 15.7 0.28 0 0.7528 3.60 3 8.51 30 0.0244 0.83 5 14.3 0.28 0 0.6586 3.34 4 8.70 25 0.0246 0.78 3 14.6 0.24 0 0.8331 4.46 5 9.22 25 0.0234 0.75 6 15.7 0.28 1 0.9783 5.46 6 9.29 30 0.0250 0.60 3 15.9 0.29 0 0.8315 4.47 7 9.34 33 0.0241 0.81 7 15.9 0.26 0 0.7761 3.86 8 9.46 31 0.0237 0.53 5 15.7 0.27 1 0.9298 5.42 9 9.63 30 0.0242 0.59 4 16.1 0.24 0 0.8312 4.37 10 9.75 32 0.0256 0.62 5 16.8 0.22 1 0.8111 5.38 11 9.86 25 0.0230 0.58 7 17.6 0.28 2 0.9001 5.64 12 9.92 35 0.0258 0.69 4 14.2 0.22 1 0.9176 6.10 13 9.94 28 0.0251 0.69 4 16.7 0.23 2 0.9876 6.26 14 9.95 24 0.0249 0.85 9 17.0 0.30 0 0.7134 3.68 15 10.06 31 0.0243 0.71 7 15.7 0.28 0 0.9210 4.14 16 10.09 35 0.0259 0.54 6 16.6 0.27 3 0.9145 5.82 17 10.17 32 0.0257 0.72 7 15.6 0.26 1 0.9761 6.19 18 10.24 36 0.0253 0.61 7 16.8 0.28 0 0.8099 3.78 19 10.30 30 0.0239 0.75 6 16.1 0.28 0 0.8952 4.47 20 10.31 32 0.0264 0.58 6 16.9 0.27 0 0.8266 4.80 Ave 9.56 30 0.0246 0.67 5 15.9 0.27 1 0.8514 4.76 +/- 0.66 4 0.0010 0.10 2 1.0 0.02 1 0.0890 0.92 Min 8.00 22 0.0229 0.53 3 14.2 0.22 0 0.6586 3.34 Max 10.31 36 0.0264 0.85 9 17.6 0.30 3 0.9876 6.26 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H LEU 45 - HG LEU 45 3.62 12 0.18 0.28 * +++++ +++ + ++ peak 686 Upper QD PHE 47 - H GLN 391 5.20 19 0.29 0.38 ++++++++++* ++++++++ peak 97 Upper HA PHE 50 - HB2 HIS 51 5.28 15 0.25 0.37 ++++ *++++ ++ ++++ peak 2041 Upper QD PHE 50 - QG GLU 53 4.78 10 0.20 0.26 +*+++ + ++ + + peak 4125 Upper QE PHE 50 - H LEU 62 5.17 6 0.17 0.29 ++ * + + + peak 78 Upper QD TYR 52 - HG2 PRO 397 3.96 19 0.29 0.37 *++++++++ ++++++++++ peak 243 Upper QE TYR 52 - QG PRO 397 3.52 7 0.18 0.26 + + *+ + + + peak 231 Upper HB THR 56 - HG3 GLU 60 4.93 19 0.22 0.27 ++++++++++*++++++++ peak 2105 Upper H GLU 60 - QG GLU 60 3.73 18 0.22 0.24 + ++++++++++++++*+ + peak 860 Upper HG2 GLU 60 - H GLN 64 5.50 6 0.16 0.26 +++ + * + peak 2244 Upper H LEU 62 - HB3 LEU 65 5.50 19 0.27 0.40 ++ +++++*+++++++++++ peak 4222 Upper HG LEU 62 - H ALA 63 4.10 15 0.25 0.35 ++++ +++ + ++++++* peak 1399 Upper QD1 LEU 62 - H LEU 65 5.50 20 0.53 0.61 +++++++++++++++++*++ peak 2306 Upper HA ALA 63 - H GLU 67 4.15 20 0.34 0.66 ++++++++++++*+++++++ peak 214 Upper HG2 GLN 64 - H LEU 65 4.98 14 0.23 0.35 +++ ++ + * +++++++ peak 939 Upper HA CYS 69 - H ARG 74 5.50 15 0.26 0.42 ++++ + +++++ ++ *++ peak 4237 Upper H TRP 72 - QD2 LEU 73 5.50 10 0.26 0.53 ++ + + *+ + + + + peak 1341 Upper HD1 TRP 72 - QD1 LEU 73 4.67 20 0.60 0.85 +++++++++++++*++++++ peak 226 Upper QD1 LEU 73 - H MET 83 5.50 10 0.20 0.47 ++ * + + ++ + + + peak 1421 Upper QQD LEU 73 - QB LEU 84 4.93 20 0.47 0.60 +++*++++++++++++++++ peak 2939 Upper H GLU 76 - QB LYS 380 4.23 9 0.19 0.29 + + +++ + * ++ peak 1014 Upper H ARG 78 - QG MET 83 5.11 20 0.44 0.61 +++++++++*++++++++++ peak 1022 Upper HA LYS 80 - QE MET 83 3.41 14 0.20 0.32 +++* +++++++ + + + peak 1639 Upper HA MET 83 - QQD LEU 373 4.28 8 0.16 0.52 + ++ +* +++ peak 2973 Upper QQD LEU 84 - HA PRO 375 4.46 8 0.18 0.30 * ++ +++++ peak 3007 Upper H LEU 86 - HG LEU 86 4.00 6 0.14 0.31 + ++ * ++ peak 3075 Upper H LEU 86 - HB2 LEU 87 5.50 11 0.19 0.30 ++ ++++ +++ *+ peak 3105 Upper H LEU 87 - QD1 LEU 87 4.08 12 0.19 0.26 +++ ++++ + + +* + peak 1104 Upper H PHE 92 - HA LEU 93 4.84 20 0.40 0.51 +++++++++++++++*++++ peak 428 Upper HA GLU 99 - H ALA 102 3.58 20 0.34 0.38 +++++*++++++++++++++ peak 484 Upper H ILE 100 - QD1 ILE 100 3.30 13 0.20 0.22 +++ +*+ +++++ ++ peak 232 Upper H VAL 104 - HB VAL 104 3.22 7 0.14 0.39 + + + +* + + peak 728 Upper HB VAL 104 - H GLN 105 3.66 10 0.13 0.27 + + *++ + +++ + peak 1444 Upper HA LEU 122 - QD1 LEU 122 3.23 15 0.22 0.39 ++ +*+ ++ ++ ++++++ peak 565 VdW CA LEU 62 - CD2 LEU 62 3.00 19 0.23 0.26 +++++++*++++++++ +++ VdW SG CYS 69 - C CYS 69 3.10 14 0.19 0.29 +++ +*++ ++ +++ ++ VdW CD1 TRP 72 - C TRP 72 3.10 8 0.18 0.30 + + ++ *+ + + VdW HB3 LEU 73 - SD MET 83 2.80 8 0.14 0.28 +*++ + + + + VdW CA LEU 122 - CD2 LEU 122 3.00 17 0.19 0.24 +++ ++++*+++++++++ 34 violated distance constraints. 0 violated angle constraints. RMSDs for residues 40..120: Average backbone RMSD to mean : 0.54 +/- 0.25 A (0.25..1.10 A; 20 structures) Average heavy atom RMSD to mean : 0.95 +/- 0.18 A (0.69..1.34 A; 20 structures)