Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 11.83 38 0.0269 0.79 10 17.3 0.30 1 0.9660 6.17 2 11.99 43 0.0286 0.78 7 17.0 0.30 1 0.9709 6.28 3 12.19 42 0.0284 0.81 7 18.9 0.33 3 1.0524 6.40 4 12.35 40 0.0279 0.85 7 17.7 0.32 2 1.1548 7.47 5 12.79 42 0.0282 0.75 8 17.3 0.32 3 1.1273 6.37 6 12.80 36 0.0274 0.75 12 18.6 0.26 1 1.0901 6.11 7 12.84 37 0.0283 0.85 7 17.5 0.28 1 1.0553 6.51 8 13.11 42 0.0271 0.76 9 19.4 0.33 3 1.0995 6.10 9 13.33 39 0.0295 0.81 11 18.1 0.31 2 1.1096 6.24 10 13.40 39 0.0281 0.80 11 19.3 0.24 3 1.1747 7.25 11 13.42 43 0.0288 0.74 4 17.0 0.27 2 1.0670 5.80 12 13.57 42 0.0289 0.76 11 18.9 0.31 3 1.1683 7.45 13 13.65 47 0.0288 0.77 5 18.0 0.26 2 1.0653 6.56 14 13.69 42 0.0304 0.81 7 18.6 0.28 1 0.9483 5.77 15 13.75 46 0.0291 0.82 7 18.6 0.23 3 1.1304 6.30 16 13.76 44 0.0302 0.76 7 18.1 0.24 4 1.1752 8.45 17 13.87 40 0.0292 0.82 7 19.7 0.31 3 1.1353 7.33 18 13.93 39 0.0275 0.76 13 19.6 0.26 5 1.1338 6.41 19 13.95 48 0.0315 0.89 9 18.9 0.25 1 0.9970 7.82 20 14.03 39 0.0274 0.74 10 20.4 0.42 5 1.1914 6.76 Ave 13.21 41 0.0286 0.79 8 18.4 0.29 2 1.0906 6.68 +/- 0.67 3 0.0011 0.04 2 0.9 0.04 1 0.0723 0.70 Min 11.83 36 0.0269 0.74 4 17.0 0.23 1 0.9483 5.77 Max 14.03 48 0.0315 0.89 13 20.4 0.42 5 1.1914 8.45 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H ARG 44 - HD2 ARG 44 5.50 8 0.13 0.31 + + +++ + +* peak 4152 Upper H LEU 45 - HG LEU 45 3.62 9 0.15 0.28 + + + + * ++ ++ peak 686 Upper QD PHE 47 - H GLN 391 5.20 20 0.30 0.35 +++++++++++++++*++++ peak 97 Upper HA PHE 50 - HB2 HIS 51 5.28 16 0.29 0.36 +++ + ++++++ *++++ + peak 2041 Upper QE PHE 50 - H LEU 62 5.17 11 0.20 0.32 +++ + ++ + + *++ peak 78 Upper QD TYR 52 - HG2 PRO 397 3.96 20 0.37 0.44 +++*++++++++++++++++ peak 243 Upper QB GLU 53 - QB ALA 61 4.54 14 0.20 0.27 + + + ++++ +++ *+++ peak 8142 Upper QG GLU 53 - QB ALA 55 3.99 16 0.23 0.35 ++++++++ ++ *+++++ peak 1710 Upper HB THR 56 - HG3 GLU 60 4.93 19 0.21 0.26 +++++++++++*+ ++++++ peak 2105 Upper H GLU 60 - QG GLU 60 3.73 18 0.22 0.32 +++++++++++ +*+ ++++ peak 860 Upper H LEU 62 - HB3 LEU 65 5.50 20 0.27 0.41 +++++++++++++*++++++ peak 4222 Upper HG LEU 62 - H ALA 63 4.10 14 0.22 0.30 ++++++ ++ *+ ++ ++ peak 1399 Upper QD1 LEU 62 - H LEU 65 5.50 20 0.54 0.63 +++++++++++++*++++++ peak 2306 Upper HA ALA 63 - H GLU 67 4.15 20 0.32 0.48 ++++++++*+++++++++++ peak 214 Upper HA GLN 64 - HG3 GLU 67 5.01 7 0.17 0.28 + + + + +* + peak 2453 Upper HG2 GLN 64 - H LEU 65 4.98 12 0.20 0.35 ++ +*++ +++ ++ + peak 939 Upper HA GLU 67 - HD3 ARG 70 5.23 15 0.18 0.28 +++*+ +++ ++++++ + peak 2591 Upper HA CYS 69 - H ARG 74 5.50 13 0.22 0.29 + *+ +++ + +++++ + peak 4237 Upper QG ARG 70 - H ARG 74 3.60 13 0.21 0.30 ++ +++ ++ ++++ *+ peak 997 Upper H TRP 72 - QD1 LEU 73 5.50 6 0.17 0.45 ++ + + + * peak 283 Upper H TRP 72 - QD2 LEU 73 5.50 7 0.18 0.40 + + + ++*+ peak 1341 Upper HD1 TRP 72 - QD1 LEU 73 4.67 20 0.77 0.89 ++++++++++++++++++*+ peak 226 Upper HE3 TRP 72 - QD2 LEU 387 4.67 11 0.17 0.27 ++ +++ +++ *+ + peak 208 Upper QD1 LEU 73 - QE MET 83 4.25 16 0.23 0.46 ++ +++++++++++*++ peak 4258 Upper QQD LEU 73 - QE MET 83 3.37 10 0.17 0.38 + ++ ++++ + +* peak 4258 Upper QQD LEU 73 - QB LEU 84 4.93 20 0.61 0.76 ++*+++++++++++++++++ peak 2939 Upper H GLU 76 - QB LYS 380 4.23 8 0.18 0.32 + +*+ + + + + peak 1014 Upper H ARG 78 - QG MET 83 5.11 20 0.49 0.60 +++++++++++++++*++++ peak 1022 Upper QG LYS 80 - QE MET 83 3.94 10 0.22 0.41 +*+ + + +++ + + peak 8123 Upper H MET 83 - HG2 MET 83 3.73 12 0.16 0.44 +++ ++++ + *+ + + peak 1068 Upper HA MET 83 - QD2 LEU 86 4.63 7 0.16 0.31 *+ + + + + + peak 2975 Upper HA MET 83 - QD1 LEU 373 5.25 16 0.23 0.41 +++++++++ +++++* + peak 4113 Upper QB LEU 84 - H ARG 370 5.01 6 0.15 0.32 + + + * + + peak 8249 Upper QQD LEU 84 - HG LEU 373 2.88 19 0.39 0.80 +++++++++*+++ ++++++ peak 8349 Upper QQD LEU 84 - HA PRO 375 4.46 6 0.15 0.29 ++ + +* + peak 3007 Upper H LEU 87 - HG LEU 87 3.44 16 0.29 0.47 ++ +++ *++++ ++++++ peak 1109 Upper H LEU 87 - QD1 LEU 87 4.08 8 0.19 0.23 +++ + + * ++ peak 1104 Upper QQD LEU 87 - HG LEU 373 3.48 16 0.21 0.31 +++++++*+ +++++ ++ peak 8229 Upper H PHE 92 - HA LEU 93 4.84 20 0.39 0.52 +++++++++++++++++++* peak 428 Upper H LEU 96 - QG2 ILE 100 5.27 20 0.34 0.43 ++++++++++++++++++*+ peak 1673 Upper QD2 LEU 96 - HB3 GLN 101 5.50 19 0.24 0.34 ++++++++++++++++*+ + peak 4418 Upper HB3 PRO 97 - HG12 ILE 100 5.33 20 0.75 0.77 ++++++++++++++++++*+ peak 4263 Upper HA GLU 99 - H ALA 102 3.58 20 0.28 0.35 ++++++++++++++++++*+ peak 484 Upper H ILE 100 - QD1 ILE 100 3.30 20 0.33 0.36 +++++++++++++++++++* peak 232 Upper H GLN 101 - HE22 GLN 101 5.50 16 0.22 0.24 +++ +++*+ +++++ ++ + peak 482 Upper H VAL 104 - HB VAL 104 3.22 6 0.12 0.39 + + * + + + peak 728 Upper HB VAL 104 - H GLN 105 3.66 10 0.15 0.29 + +*++ + + + ++ peak 1444 Upper HA LEU 122 - QD1 LEU 122 3.23 12 0.17 0.35 + +++++ +++* + + peak 565 VdW HD1 TYR 52 - HD3 PRO 397 2.00 10 0.12 0.24 + + +++ *++ ++ VdW HD2 TYR 52 - HD3 PRO 397 2.00 8 0.09 0.27 *+ ++ ++ + + VdW CA LEU 62 - CD2 LEU 62 3.00 20 0.22 0.24 ++*+++++++++++++++++ VdW CD1 TRP 72 - C TRP 72 3.10 19 0.26 0.33 ++*+++++++++++++ +++ VdW HB3 LEU 73 - SD MET 83 2.80 7 0.08 0.27 ++ + + + * + VdW HA PRO 75 - CE MET 83 2.60 8 0.18 0.27 + ++*+ + + + VdW CA LEU 122 - CD2 LEU 122 3.00 17 0.20 0.24 ++++++ +++ + +++*+++ VdW SG CYS 369 - C CYS 369 3.10 13 0.21 0.30 ++* + +++ + + ++++ VdW CD1 TRP 372 - C TRP 372 3.10 10 0.18 0.29 + * +++ + + + + + Angle PHI GLU 99 -76.00 -56.00 20 6.35 7.82 ++++++++++++++++++*+ 48 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..0.71 A; 20 structures) Average heavy atom RMSD to mean : 0.87 +/- 0.09 A (0.69..1.04 A; 20 structures)