Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 11.85 39 0.0283 0.80 5 16.2 0.30 1 0.9576 5.37 2 12.22 40 0.0291 0.84 5 16.0 0.30 1 0.9245 5.21 3 12.39 37 0.0284 0.84 5 17.5 0.31 1 1.0044 5.64 4 12.76 46 0.0288 0.87 7 17.9 0.31 1 1.0163 5.11 5 12.83 40 0.0288 0.87 7 19.5 0.26 3 1.0688 6.02 6 12.93 34 0.0286 0.81 10 19.6 0.26 1 0.9745 5.42 7 13.08 35 0.0276 0.77 11 18.8 0.35 3 1.1009 5.62 8 13.09 41 0.0287 0.77 6 16.8 0.31 4 1.2136 6.87 9 13.12 32 0.0270 0.77 7 17.9 0.43 0 1.0124 4.96 10 13.17 40 0.0285 0.76 10 19.3 0.24 2 1.2309 6.36 11 13.23 43 0.0311 1.05 5 16.1 0.31 1 0.7972 5.16 12 13.43 39 0.0288 0.83 5 17.7 0.25 2 1.0462 6.09 13 13.47 47 0.0295 0.96 8 17.9 0.26 3 1.1296 7.05 14 13.48 43 0.0290 0.76 11 19.1 0.26 3 1.0344 5.52 15 13.54 38 0.0287 0.79 9 18.6 0.39 2 0.9869 5.57 16 13.54 38 0.0284 0.88 8 18.7 0.26 2 1.0217 5.47 17 13.55 39 0.0298 0.85 9 19.2 0.30 1 1.0566 5.40 18 13.59 38 0.0284 0.77 12 20.2 0.39 2 1.1914 7.66 19 13.67 38 0.0281 0.77 12 21.1 0.37 6 1.2622 6.72 20 13.74 44 0.0296 0.90 9 18.9 0.33 1 1.0324 6.79 Ave 13.13 40 0.0288 0.83 8 18.4 0.31 2 1.0531 5.90 +/- 0.50 4 0.0008 0.07 2 1.3 0.05 1 0.1090 0.74 Min 11.85 32 0.0270 0.76 5 16.0 0.24 0 0.7972 4.96 Max 13.74 47 0.0311 1.05 12 21.1 0.43 6 1.2622 7.66 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 9 0.13 0.28 +++* ++ ++ + peak 686 Upper QD PHE 47 - H GLN 391 5.20 19 0.28 0.34 ++++ +++++++++*+++++ peak 97 Upper HA PHE 50 - HB2 HIS 51 5.28 16 0.28 0.36 +++++ + ++++++++*+ peak 2041 Upper QE PHE 50 - H LEU 62 5.17 11 0.22 0.35 + ++++ ++ +++ * peak 78 Upper QD TYR 52 - HG2 PRO 397 3.96 20 0.38 0.42 +++++++++++++++++*++ peak 243 Upper QE TYR 52 - QG PRO 397 3.52 13 0.22 0.32 + +++ + +++++++ * peak 231 Upper QB GLU 53 - QB ALA 61 4.54 16 0.19 0.27 +++++++ + ++ ++*++ + peak 8142 Upper QG GLU 53 - QB ALA 55 3.99 15 0.20 0.42 +++++++ + ++ +++ +* peak 1710 Upper HB THR 56 - HG3 GLU 60 4.93 15 0.22 0.30 ++++ +++ *+ + + ++++ peak 2105 Upper H GLU 60 - QG GLU 60 3.73 18 0.23 0.28 +++++++ + ++*+++++++ peak 860 Upper HG2 GLU 60 - H GLN 64 5.50 6 0.16 0.30 + + + +*+ peak 2244 Upper H LEU 62 - HB3 LEU 65 5.50 18 0.27 0.36 ++++++ +++++ ++++*++ peak 4222 Upper HG LEU 62 - H ALA 63 4.10 10 0.22 0.34 + +*+ +++ +++ peak 1399 Upper QD1 LEU 62 - H LEU 65 5.50 20 0.57 0.77 +++++++++++++++++++* peak 2306 Upper HA ALA 63 - H GLU 67 4.15 20 0.32 0.55 ++++*+++++++++++++++ peak 214 Upper HG2 GLN 64 - H LEU 65 4.98 10 0.16 0.34 +*++ ++ + + + + peak 939 Upper HA GLU 67 - HD3 ARG 70 5.23 8 0.14 0.29 ++*+ + +++ peak 2591 Upper HA CYS 69 - H ARG 74 5.50 14 0.24 0.42 + ++++ + +++ +*+ + + peak 4237 Upper H TRP 72 - QD2 LEU 73 5.50 11 0.24 0.47 + + + +++++*+ + peak 1341 Upper HD1 TRP 72 - QD1 LEU 73 4.67 20 0.80 1.05 ++++++++++*+++++++++ peak 226 Upper HD1 TRP 72 - QD1 LEU 86 4.55 8 0.14 0.31 + ++ + * + + + peak 225 Upper HE3 TRP 72 - QD2 LEU 387 4.67 6 0.14 0.28 + + +* ++ peak 208 Upper HZ2 TRP 72 - HG LEU 86 4.50 13 0.22 0.45 + ++ ++ + + + +++*+ peak 3564 Upper H LEU 73 - HD2 PRO 75 5.50 7 0.16 0.29 ++ + + ++* peak 2707 Upper QQD LEU 73 - QE MET 83 3.37 7 0.15 0.50 + +++ *+ + peak 4258 Upper QD1 LEU 73 - QE MET 83 4.25 14 0.23 0.34 +*+ +++++ + ++++ + peak 4258 Upper QQD LEU 73 - QB LEU 84 4.93 20 0.59 0.90 +++++++++++++++++++* peak 2939 Upper H ARG 78 - QG MET 83 5.11 20 0.48 0.65 +++++*++++++++++++++ peak 1022 Upper QG LYS 80 - QE MET 83 3.94 9 0.23 0.53 ++ * ++ +++ + peak 8123 Upper H MET 83 - HG2 MET 83 3.73 7 0.13 0.28 + ++++ *+ peak 1068 Upper HA MET 83 - QD2 LEU 86 4.63 6 0.11 0.32 + + + + +* peak 2975 Upper HA MET 83 - QD1 LEU 373 5.25 16 0.24 0.45 ++ ++ ++++*+++++ ++ peak 4113 Upper QB LEU 84 - H ARG 370 5.01 6 0.17 0.33 + * ++ + + peak 8249 Upper QQD LEU 84 - H LEU 87 4.86 8 0.15 0.39 + + + *+ + ++ peak 8320 Upper QQD LEU 84 - HG LEU 373 2.88 18 0.38 0.62 ++ ++++++++++*+++ ++ peak 8349 Upper QQD LEU 84 - HA PRO 375 4.46 8 0.18 0.31 + + + +++* + peak 3007 Upper H LEU 87 - HG LEU 87 3.44 16 0.32 0.50 ++ + +++++ ++++ +*++ peak 1109 Upper QQD LEU 87 - HG LEU 373 3.48 14 0.21 0.37 ++ +++++ + ++++ *+ peak 8229 Upper H PHE 92 - HA LEU 93 4.84 20 0.39 0.57 ++*+++++++++++++++++ peak 428 Upper H LEU 96 - QG2 ILE 100 5.27 18 0.25 0.33 ++++ +++++++++++*+ + peak 1673 Upper H LEU 96 - HA GLN 101 5.44 14 0.21 0.25 ++ + + +++++*+ +++ peak 462 Upper HB3 PRO 97 - HG12 ILE 100 5.33 20 0.76 0.77 ++++*+++++++++++++++ peak 4263 Upper HA GLU 99 - H ALA 102 3.58 20 0.26 0.29 ++++*+++++++++++++++ peak 484 Upper H ILE 100 - QD1 ILE 100 3.30 20 0.35 0.37 ++++*+++++++++++++++ peak 232 Upper H VAL 104 - HB VAL 104 3.22 8 0.16 0.39 * ++ + ++ + + peak 728 Upper HB VAL 104 - H GLN 105 3.66 11 0.16 0.29 +* + ++++ + ++ + peak 1444 Upper HA LEU 122 - QD1 LEU 122 3.23 7 0.13 0.67 ++ + +*+ + peak 565 VdW HD1 TYR 52 - HD3 PRO 397 2.00 6 0.08 0.24 + + + *++ VdW HD2 TYR 52 - HD3 PRO 397 2.00 12 0.15 0.26 +++++ + ++ ++*+ VdW CA LEU 62 - CD2 LEU 62 3.00 18 0.20 0.23 +++++++ +*+++++++++ VdW CD1 TRP 72 - C TRP 72 3.10 12 0.22 0.31 +*++ + +++ ++ ++ VdW HB3 LEU 73 - SD MET 83 2.80 6 0.09 0.28 + + + ++ * VdW HA PRO 75 - CE MET 83 2.60 8 0.18 0.31 + + +* + + ++ VdW CG GLU 85 - C GLU 85 2.90 6 0.08 0.24 + ++ + *+ VdW CA LEU 122 - CD2 LEU 122 3.00 17 0.20 0.24 + +++++++ +++++++*+ VdW SG CYS 369 - C CYS 369 3.10 14 0.22 0.30 ++ ++++++ ++ *+++ Angle PHI GLU 99 -76.00 -56.00 15 5.29 6.72 ++ +++++ +++++++ * 47 violated distance constraints. 9 violated van der Waals constraints. 1 violated angle constraint. RMSDs for residues 40..120: Average backbone RMSD to mean : 0.44 +/- 0.13 A (0.24..0.81 A; 20 structures) Average heavy atom RMSD to mean : 0.90 +/- 0.10 A (0.77..1.19 A; 20 structures)