Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 11.09 41 0.0286 0.73 3 15.3 0.23 0 0.8600 4.80 2 11.15 47 0.0294 0.69 2 16.3 0.22 0 0.9180 4.92 3 11.45 38 0.0290 0.62 5 17.2 0.23 2 1.0218 8.13 4 11.58 42 0.0296 0.74 2 16.6 0.21 1 0.8788 5.10 5 11.60 37 0.0281 0.61 4 17.5 0.27 2 1.0265 8.44 6 11.68 42 0.0293 0.72 4 17.7 0.27 1 0.9559 5.14 7 11.71 42 0.0292 0.61 2 17.3 0.28 2 0.9733 7.80 8 11.74 37 0.0288 0.60 4 17.9 0.28 2 0.9638 7.91 9 11.90 39 0.0301 0.72 3 15.8 0.26 0 0.7950 4.45 10 11.91 39 0.0296 0.64 5 17.6 0.27 2 1.0132 8.27 11 11.93 39 0.0289 0.71 6 17.8 0.24 0 0.8841 4.72 12 11.95 41 0.0297 0.64 5 18.1 0.25 2 0.9832 8.10 13 11.96 52 0.0308 0.62 4 17.9 0.29 2 1.0438 9.01 14 12.06 37 0.0288 0.74 8 17.1 0.25 0 0.9336 4.96 15 12.14 41 0.0295 0.59 8 18.1 0.28 2 0.9483 8.41 16 12.15 39 0.0295 0.63 10 20.1 0.29 2 1.0297 8.34 17 12.26 49 0.0303 0.63 4 17.2 0.25 2 1.0858 9.02 18 12.27 49 0.0297 0.72 5 17.9 0.26 1 0.8791 5.14 19 12.29 49 0.0310 0.62 5 17.5 0.25 2 1.1022 5.47 20 12.36 46 0.0299 0.71 6 18.1 0.22 0 0.9168 4.64 Ave 11.86 42 0.0295 0.66 5 17.4 0.26 1 0.9606 6.64 +/- 0.35 5 0.0007 0.05 2 1.0 0.02 1 0.0776 1.74 Min 11.09 37 0.0281 0.59 2 15.3 0.21 0 0.7950 4.45 Max 12.36 52 0.0310 0.74 10 20.1 0.29 2 1.1022 9.02 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H GLU 41 - HB2 GLU 41 3.33 14 0.17 0.25 + +*+ + +++++ ++++ peak 736 Upper QD PHE 47 - QD1 LEU 65 4.39 20 0.39 0.53 ++++++*+++++++++++++ peak 2398 Upper QD PHE 47 - H ARG 70 4.91 20 0.46 0.62 ++++++++++++++++++*+ peak 97 Upper HZ PHE 47 - H CYS 69 4.91 17 0.26 0.33 ++ *++ +++++++++ +++ peak 86 Upper H TYR 52 - QD TYR 52 3.89 20 0.28 0.28 ++++++++++++++++++*+ peak 62 Upper QD TYR 52 - QD1 LEU 396 4.54 9 0.20 0.24 ++ ++ + ++ * + peak 251 Upper QD TYR 52 - HB ILE 400 4.46 13 0.21 0.27 +++++++ *+++ + + peak 8342 Upper QE TYR 52 - QB ALA 395 4.44 20 0.52 0.54 ++*+++++++++++++++++ peak 234 Upper QB GLU 53 - QB ALA 61 4.28 18 0.28 0.38 +++++ ++++++++*+++ + peak 8142 Upper QG GLU 53 - QB ALA 55 3.80 16 0.22 0.28 ++++*+++ +++++++ + peak 2077 Upper H GLN 59 - HG LEU 62 5.16 10 0.26 0.54 + + ++ + ++ +*+ peak 839 Upper QG GLN 59 - QQD LEU 62 4.17 6 0.13 0.32 + + + ++ * peak 2276 Upper H GLU 60 - QB ALA 63 4.66 14 0.28 0.51 + +++ ++ + ++++++ * peak 863 Upper H LEU 62 - HG LEU 62 3.31 11 0.32 0.64 + + ++ * ++ +++ + peak 884 Upper HA LEU 62 - QD1 LEU 62 3.57 9 0.12 0.28 ++ + + * + + + + peak 8304 Upper QD1 LEU 62 - H LEU 65 5.50 9 0.32 0.74 ++ * + + + + + + peak 2306 Upper QD2 LEU 62 - H GLU 413 5.09 11 0.19 0.39 + + ++ + ++ +++ * peak 2316 Upper QB TRP 72 - HZ3 TRP 72 4.23 20 0.41 0.42 +++++++*++++++++++++ peak 214 Upper QD PRO 75 - QE MET 83 4.09 6 0.19 0.28 ++ * ++ + peak 1641 Upper H ARG 78 - QG MET 83 4.80 7 0.23 0.65 + +* +++ + peak 1022 Upper HA MET 83 - QE MET 83 3.98 8 0.16 0.36 + ++ + +* + + peak 8130 Upper HA LEU 84 - HG LEU 87 4.76 8 0.19 0.30 ++* ++ ++ + peak 3128 Upper H LEU 87 - HG LEU 87 4.00 19 0.47 0.50 +++++++++++ ++*+++++ peak 3100 Upper H LEU 87 - QQD LEU 87 3.30 19 0.24 0.32 +++++++++++*+++ ++++ peak 1104 Upper H LEU 87 - QD1 LEU 87 3.77 20 0.51 0.54 ++++++++++++++++++*+ peak 1104 Upper QQG VAL 88 - HA CYS 369 4.20 17 0.26 0.39 +++*+++++ +++ +++++ peak 3150 Upper H PHE 92 - QB PRO 112 4.41 6 0.19 0.31 * + ++ ++ peak 1166 Upper QE PHE 92 - HA PRO 112 3.62 18 0.25 0.31 +++++++++++++++*++ peak 111 Upper QE PHE 92 - QG PRO 358 4.18 16 0.22 0.27 + ++ +++++ ++++++*+ peak 157 Upper H LEU 93 - HG LEU 93 3.91 6 0.13 0.48 + + + + + * peak 3285 Upper QB ALA 95 - QB HIS 351 3.91 11 0.20 0.26 ++ ++ + + ++ + + * peak 8174 Upper H LEU 96 - QG2 ILE 100 4.87 7 0.19 0.24 + + + + + *+ peak 1673 Upper H LEU 96 - HA GLN 101 5.10 19 0.28 0.33 +++++++++++++ *+++++ peak 462 Upper QQD LEU 96 - H GLN 105 4.90 11 0.23 0.34 ++ ++ ++ ++ +*+ peak 1220 Upper H ILE 100 - QD1 ILE 100 3.09 6 0.19 0.26 + + + * + + peak 232 Upper H GLN 101 - HG2 GLN 101 4.27 20 0.27 0.28 ++++++++++++++*+++++ peak 4109 Upper H GLN 101 - QG GLN 101 3.67 20 0.29 0.30 +++++++++++++*++++++ peak 4109 Upper HA VAL 104 - QD2 LEU 118 4.16 7 0.12 0.28 + + + * +++ peak 3938 Upper QB GLN 107 - H LEU 118 4.91 20 0.42 0.57 +++++*++++++++++++++ peak 3622 Upper H GLY 110 - QG GLU 114 4.46 19 0.23 0.25 +++++*++++++++++++ + peak 1253 Upper HG3 PRO 112 - QD2 LEU 362 5.34 18 0.29 0.37 +++ ++++ +++*+++++++ peak 8268 Upper HA GLU 113 - H ALA 117 4.46 19 0.30 0.41 +++++ +++++++++*++++ peak 575 Upper HA GLU 113 - QD1 LEU 362 4.41 8 0.18 0.29 ++ * + + + + + peak 3837 Upper H GLU 114 - QQD LEU 118 4.80 17 0.31 0.39 *+++ +++++++++ ++++ peak 1278 Upper QB GLU 114 - H ALA 117 4.27 20 0.43 0.48 *+++++++++++++++++++ peak 1292 Upper QB ALA 116 - QD1 LEU 362 3.61 6 0.15 0.24 + + + ++* peak 1619 Upper HA LEU 118 - QD1 LEU 118 3.80 6 0.19 0.33 ++ + + +* peak 886 Upper H VAL 119 - HB VAL 119 3.35 9 0.12 0.26 + ++++ + *++ peak 1309 Upper H LEU 122 - HB3 LEU 122 3.37 18 0.22 0.24 ++++++++*++++ +++++ peak 1327 Upper HA LEU 122 - QD1 LEU 122 3.63 6 0.18 0.23 + + ++ * + peak 933 VdW SG CYS 69 - C CYS 69 3.10 11 0.18 0.29 + ++ ++ +*++++ VdW CG TRP 72 - C TRP 72 2.90 9 0.19 0.21 + ++* ++ + ++ VdW CG1 VAL 88 - C VAL 88 2.90 14 0.21 0.24 +++ + ++++*++ + ++ VdW HA LEU 362 - CD1 LEU 362 2.60 17 0.21 0.28 +++ + *+ +++++++++++ Angle PSI PRO 58 -41.00 -31.00 11 5.69 9.02 + + ++ + ++ ++* + Angle PHI GLN 59 -77.00 -57.00 10 3.20 6.82 + + ++ + ++ ++* 50 violated distance constraints. 2 violated angle constraints. RMSDs for residues 40..120: Average backbone RMSD to mean : 0.32 +/- 0.12 A (0.18..0.60 A; 20 structures) Average heavy atom RMSD to mean : 0.78 +/- 0.10 A (0.68..1.08 A; 20 structures)