Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 9.45 37 0.0280 0.71 6 16.2 0.26 3 1.4538 17.65 2 9.67 38 0.0285 0.70 4 14.8 0.27 4 1.5539 17.91 3 10.04 37 0.0280 0.68 6 16.8 0.38 3 1.6494 18.16 4 10.07 41 0.0293 0.70 4 15.7 0.27 3 1.6424 17.90 5 10.09 42 0.0287 0.75 6 16.8 0.26 3 1.5222 17.91 6 10.38 41 0.0294 0.68 5 16.6 0.24 6 1.6928 18.38 7 10.94 47 0.0307 0.72 4 16.2 0.28 4 1.6175 18.04 8 10.97 34 0.0282 0.72 5 20.2 0.30 5 1.8195 18.04 9 11.01 42 0.0299 0.72 8 19.0 0.26 3 1.5531 17.85 10 11.11 43 0.0291 0.74 9 19.6 0.30 3 1.5008 17.96 11 11.15 43 0.0301 0.70 6 18.3 0.27 3 1.6277 18.09 12 11.15 40 0.0291 0.70 6 18.5 0.28 4 1.7135 18.44 13 11.17 42 0.0301 0.74 8 17.5 0.29 3 1.5871 17.56 14 11.23 42 0.0302 0.71 6 18.8 0.27 3 1.5631 17.94 15 11.24 44 0.0303 0.72 7 17.7 0.27 4 1.6999 18.00 16 11.30 41 0.0296 0.69 9 19.3 0.30 4 1.5971 18.35 17 11.39 53 0.0305 0.72 8 18.3 0.26 3 1.6178 17.66 18 11.75 49 0.0307 0.67 6 20.3 0.25 4 1.6943 18.08 19 11.81 50 0.0309 0.68 9 19.3 0.30 5 1.6182 17.44 20 11.83 44 0.0306 0.71 4 19.7 0.29 5 1.7626 18.35 Ave 10.89 43 0.0296 0.71 6 18.0 0.28 4 1.6243 17.99 +/- 0.68 4 0.0009 0.02 2 1.5 0.03 1 0.0872 0.27 Min 9.45 34 0.0280 0.67 4 14.8 0.24 3 1.4538 17.44 Max 11.83 53 0.0309 0.75 9 20.3 0.38 6 1.8195 18.44 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 11 0.13 0.25 * + + +++++++ + peak 736 Upper H GLU 41 - HB3 GLU 41 3.33 7 0.09 0.25 +* + + +++ peak 733 Upper HA LEU 45 - QQD LEU 45 2.94 10 0.13 0.27 ++ * ++ + + ++ + peak 764 Upper QD PHE 47 - QD1 LEU 65 4.39 20 0.39 0.54 ++++++++++++++++++*+ peak 2398 Upper QD PHE 47 - H ARG 70 4.91 20 0.38 0.54 +++++*++++++++++++++ peak 97 Upper HZ PHE 47 - H CYS 69 4.91 18 0.25 0.32 ++++++++++++*++++ + peak 86 Upper H TYR 52 - QD TYR 52 3.89 20 0.27 0.29 ++++++*+++++++++++++ peak 62 Upper QE TYR 52 - QB ALA 395 4.44 20 0.43 0.50 ++++++++++++++*+++++ peak 234 Upper HA THR 56 - QG2 THR 56 2.99 11 0.20 0.21 + ++ + ++++ + + * peak 704 Upper H GLY 57 - QG GLU 60 4.87 7 0.18 0.24 + + *+ + ++ peak 824 Upper HA LEU 62 - QD1 LEU 62 3.57 18 0.24 0.29 +++++++++*+++++++ + peak 8304 Upper QD1 LEU 62 - H LEU 65 5.50 19 0.66 0.75 ++++*+++++++++++++ + peak 2306 Upper QB TRP 72 - HZ3 TRP 72 4.23 20 0.41 0.41 +++++++++++++*++++++ peak 214 Upper HZ2 TRP 72 - QQD LEU 387 4.02 6 0.15 0.31 + + + * ++ peak 192 Upper H GLU 76 - QE MET 83 4.07 7 0.18 0.42 + + * + +++ peak 1012 Upper HA MET 83 - QE MET 83 3.98 7 0.21 0.42 + + + ++* + peak 8130 Upper HA LEU 84 - HG LEU 87 4.76 10 0.17 0.37 +++ ++ +* ++ + peak 3128 Upper HA GLU 85 - HG2 GLU 85 3.45 6 0.08 0.29 + + ++ + * peak 326 Upper HA GLU 85 - QG1 VAL 88 3.95 9 0.17 0.27 ++* ++ + + + + peak 3032 Upper H LEU 87 - HG LEU 87 4.00 15 0.36 0.62 ++++ ++ ++++++ ++* peak 3100 Upper H LEU 87 - QD1 LEU 87 3.78 19 0.48 0.55 ++*++++++++++++++++ peak 1104 Upper QQG VAL 88 - QD PHE 92 3.89 16 0.24 0.38 + ++ ++ +++++++++ +* peak 150 Upper H GLU 90 - QD PRO 112 4.99 6 0.17 0.26 + + ++ + * peak 411 Upper QE PHE 92 - HA PRO 112 3.62 6 0.19 0.26 + ++ +* + peak 111 Upper QE PHE 92 - QG PRO 358 4.18 13 0.22 0.33 + + + + ++* ++ ++++ peak 157 Upper H LEU 93 - HG LEU 93 3.91 6 0.12 0.46 + + + + *+ peak 2718 Upper H LEU 96 - QG2 ILE 100 4.88 17 0.22 0.25 +++++ +* ++ ++++++++ peak 1673 Upper H LEU 96 - HA GLN 101 5.10 17 0.27 0.34 +++*++++++++ ++ ++ + peak 462 Upper QQD LEU 96 - H GLN 105 4.90 20 0.29 0.41 +*++++++++++++++++++ peak 1220 Upper HA PRO 98 - HA GLN 101 4.79 20 0.67 0.69 +++++++++++++++*++++ peak 3433 Upper H ILE 100 - HG12 ILE 100 3.94 20 0.28 0.29 ++++++++++++++++*+++ peak 3492 Upper H ILE 100 - QD1 ILE 100 3.09 6 0.18 0.25 ++ + + *+ peak 232 Upper H GLN 101 - QG GLN 101 3.67 20 0.29 0.30 ++++++++++++++++++*+ peak 4109 Upper H GLN 101 - HG2 GLN 101 4.28 20 0.26 0.27 +++++++++++*++++++++ peak 4109 Upper H VAL 104 - QB LEU 118 4.85 6 0.08 0.34 + * + + + + peak 3909 Upper HA VAL 104 - QD2 LEU 118 4.16 7 0.16 0.23 * + + + +++ peak 3938 Upper HB VAL 104 - QQD LEU 118 2.75 9 0.14 0.27 + *+ + ++ +++ peak 3930 Upper QB GLN 107 - H LEU 118 4.91 17 0.32 0.39 + +*+++++++++++ +++ peak 3622 Upper H GLY 110 - QG GLU 114 4.46 20 0.24 0.28 +++++*++++++++++++++ peak 1253 Upper HG3 PRO 112 - QD2 LEU 362 5.35 18 0.24 0.34 +*+++ +++++ ++++++++ peak 8268 Upper HA GLU 113 - H ALA 117 4.46 20 0.38 0.46 ++++++++*+++++++++++ peak 575 Upper H GLU 114 - QQD LEU 118 4.80 14 0.23 0.36 + +++ +* ++ +++ +++ peak 1278 Upper QB GLU 114 - H ALA 117 4.27 20 0.40 0.46 +++++++*++++++++++++ peak 1292 Upper HA LEU 118 - QD1 LEU 118 3.80 6 0.20 0.33 * + + + + + peak 886 Upper H VAL 119 - HB VAL 119 3.35 10 0.13 0.27 + + + *+ ++ +++ peak 1309 Upper H LEU 122 - HB3 LEU 122 3.37 13 0.21 0.28 * ++ + +++++++ ++ peak 1327 Upper HA LEU 122 - QD1 LEU 122 3.63 8 0.19 0.28 + * +++ +++ peak 933 VdW SG CYS 69 - C CYS 69 3.10 10 0.17 0.29 + + + + ++* + + + VdW CG TRP 72 - C TRP 72 2.90 6 0.19 0.22 + *+ ++ + VdW HB3 LEU 96 - HD2 PRO 97 2.00 11 0.21 0.26 ++ +++ ++ + ++ * VdW CG2 ILE 100 - C ILE 100 2.90 8 0.20 0.21 + + + + ++ + * VdW HA LEU 362 - CD1 LEU 362 2.60 7 0.19 0.23 ++ + *+ ++ Angle PSI PRO 97 132.20 154.90 20 17.99 18.44 +++++++++++*++++++++ Angle PHI ILE 100 -73.00 -53.00 20 7.47 8.20 +*++++++++++++++++++ Angle PSI PRO 397 132.20 154.90 19 7.56 10.64 +++*++ +++++++++++++ 47 violated distance constraints. 3 violated angle constraints. RMSDs for residues 40..120: Average backbone RMSD to mean : 0.51 +/- 0.14 A (0.28..0.83 A; 20 structures) Average heavy atom RMSD to mean : 0.91 +/- 0.09 A (0.77..1.13 A; 20 structures)