Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 12.30 40 0.0295 0.71 5 15.9 0.24 4 1.6834 16.80 2 12.66 38 0.0293 0.71 7 16.4 0.27 3 1.6704 17.29 3 12.68 50 0.0313 0.70 4 17.0 0.25 3 1.6580 17.21 4 12.81 45 0.0307 0.73 4 15.3 0.24 3 1.6843 17.38 5 12.82 45 0.0304 0.69 7 16.8 0.27 5 1.7131 17.19 6 12.93 44 0.0308 0.74 7 16.8 0.26 3 1.6707 17.55 7 12.99 45 0.0305 0.68 6 16.4 0.28 5 1.7357 17.45 8 13.04 39 0.0297 0.70 5 17.3 0.25 3 1.6814 17.40 9 13.12 45 0.0310 0.71 5 16.7 0.24 3 1.6895 17.57 10 13.54 47 0.0304 0.70 6 17.0 0.32 3 1.7001 17.40 11 13.67 47 0.0312 0.72 6 18.0 0.24 3 1.6852 17.40 12 13.77 47 0.0306 0.70 6 17.1 0.27 5 1.6911 16.95 13 13.90 42 0.0308 0.69 7 18.3 0.26 5 1.8406 17.44 14 14.01 48 0.0313 0.73 5 17.7 0.22 3 1.7320 17.59 15 14.05 51 0.0312 0.72 7 17.5 0.28 3 1.6637 17.21 16 14.05 46 0.0318 0.73 5 16.6 0.24 3 1.6674 17.08 17 14.11 48 0.0322 0.73 4 16.0 0.25 4 1.7894 17.35 18 14.12 44 0.0304 0.69 7 17.2 0.24 5 1.6878 17.23 19 14.36 48 0.0308 0.68 7 18.6 0.35 4 1.7026 17.46 20 14.45 46 0.0317 0.71 6 19.6 0.26 4 1.7239 17.16 Ave 13.47 45 0.0308 0.71 6 17.1 0.26 4 1.7035 17.31 +/- 0.64 3 0.0007 0.02 1 1.0 0.03 1 0.0435 0.20 Min 12.30 38 0.0293 0.68 4 15.3 0.22 3 1.6580 16.80 Max 14.45 51 0.0322 0.74 7 19.6 0.35 5 1.8406 17.59 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 HA LEU 45 - QQD LEU 45 2.94 11 0.15 0.28 ++ + * +++++ ++ peak 764 Upper QD PHE 47 - QD1 LEU 65 4.39 20 0.38 0.53 +++++++++++++*++++++ peak 2398 Upper QD PHE 47 - H ARG 70 4.91 20 0.44 0.56 ++++++++*+++++++++++ peak 97 Upper HZ PHE 47 - H CYS 69 4.91 19 0.28 0.35 +++++++++++++ +++++* peak 86 Upper H TYR 52 - QD TYR 52 3.89 20 0.28 0.29 ++++++++++++*+++++++ peak 62 Upper QD TYR 52 - HB ILE 400 4.46 20 0.27 0.31 +++++++++++++++*++++ peak 8342 Upper QE TYR 52 - QB ALA 395 4.44 20 0.56 0.60 +++++++*++++++++++++ peak 234 Upper QB GLU 53 - QB ALA 61 4.28 13 0.22 0.39 + + + + +++ +++ *++ peak 8142 Upper QG GLU 53 - QB ALA 55 3.80 12 0.19 0.27 +++* ++ +++ ++ + peak 2077 Upper H GLU 60 - QB ALA 63 4.66 11 0.25 0.46 ++++ + ++ +++* peak 863 Upper HA LEU 62 - QD1 LEU 62 3.57 15 0.20 0.28 ++++ + +++*+ ++++ + peak 8304 Upper QD1 LEU 62 - H LEU 65 5.50 15 0.54 0.74 ++++ * +++++ ++++ + peak 2306 Upper HA ARG 66 - QQD LEU 387 4.17 9 0.19 0.29 ++ +++ + + * + peak 2431 Upper QB ARG 66 - H VAL 388 5.12 7 0.18 0.30 + + +++ +* peak 2448 Upper QB TRP 72 - HZ3 TRP 72 4.23 20 0.41 0.41 ++++++++*+++++++++++ peak 214 Upper HA MET 83 - QE MET 83 3.98 11 0.21 0.43 + +++ * ++ ++++ peak 8130 Upper HA GLU 85 - QG1 VAL 88 3.95 8 0.19 0.25 + + + + +* + + peak 3032 Upper HA LEU 86 - H GLU 90 4.59 10 0.20 0.31 + + + + ++*++ + peak 3087 Upper H LEU 87 - HG LEU 87 4.00 19 0.46 0.50 +++++++ +*++++++++++ peak 3100 Upper H LEU 87 - QQD LEU 87 3.31 14 0.22 0.32 +++++ +*++ + + +++ peak 1104 Upper H LEU 87 - QD1 LEU 87 3.78 20 0.51 0.56 ++++++++++*+++++++++ peak 1104 Upper QQG VAL 88 - HA CYS 369 4.20 19 0.25 0.34 +++++++++ +++*++++++ peak 3150 Upper H PHE 92 - QB PRO 112 4.41 8 0.21 0.33 ++ ++ * ++ + peak 1166 Upper QE PHE 92 - HA PRO 112 3.62 19 0.25 0.36 +++ +++++++++++++*++ peak 111 Upper QE PHE 92 - QG PRO 358 4.18 11 0.21 0.25 +*+ + ++++ ++ + peak 157 Upper H LEU 93 - HG LEU 93 3.91 6 0.13 0.49 + ++ +* + peak 2718 Upper QB ALA 95 - QB HIS 351 3.91 19 0.24 0.31 ++ +++++++++*+++++++ peak 8174 Upper H LEU 96 - QG2 ILE 100 4.88 20 0.28 0.33 +++++++++++++++++++* peak 1673 Upper H LEU 96 - HA GLN 101 5.10 20 0.32 0.38 +++++++++*++++++++++ peak 462 Upper HG LEU 96 - QQG VAL 119 3.59 6 0.16 0.37 +* + + + + peak 3952 Upper QQD LEU 96 - H GLN 105 4.90 20 0.34 0.42 ++++++++++++++++*+++ peak 1220 Upper HA PRO 98 - HA GLN 101 4.79 20 0.69 0.70 ++++++++++++++++*+++ peak 3433 Upper H ILE 100 - HG12 ILE 100 3.94 20 0.28 0.30 +++++++++++++++++*++ peak 3492 Upper H ILE 100 - QD1 ILE 100 3.09 10 0.20 0.24 + + ++*+++ + + peak 232 Upper H GLN 101 - HG2 GLN 101 4.28 20 0.24 0.26 ++++++++*+++++++++++ peak 4109 Upper H GLN 101 - QG GLN 101 3.67 20 0.30 0.30 ++++++++++*+++++++++ peak 4109 Upper HA VAL 104 - QD2 LEU 118 4.16 10 0.17 0.29 +++ ++++++ * peak 3938 Upper HB VAL 104 - QQD LEU 118 2.75 8 0.19 0.25 + + +++* ++ peak 3930 Upper QB GLN 107 - H LEU 118 4.91 20 0.41 0.54 +++++++*++++++++++++ peak 3622 Upper H GLY 110 - QG GLU 114 4.46 19 0.22 0.24 +*++++++++++++ +++++ peak 1253 Upper HG3 PRO 112 - QD2 LEU 362 5.35 17 0.27 0.34 ++ +++++++ +* ++++++ peak 8268 Upper HA GLU 113 - H ALA 117 4.46 19 0.29 0.34 *+++++++++++++++ +++ peak 575 Upper HA GLU 113 - QD1 LEU 362 4.41 12 0.19 0.28 ++ + + *++ + +++ + peak 3837 Upper H GLU 114 - QQD LEU 118 4.80 20 0.34 0.44 +++++++++++++++++*++ peak 1278 Upper QB GLU 114 - H ALA 117 4.27 20 0.43 0.47 +++++*++++++++++++++ peak 1292 Upper HA ALA 115 - QQG VAL 119 3.77 6 0.09 0.28 ++ + + * + peak 3959 Upper QB ALA 116 - QD1 LEU 362 3.61 11 0.17 0.24 *+ +++ + + ++ ++ peak 1619 Upper H LEU 122 - HB3 LEU 122 3.37 12 0.21 0.24 *++ +++ + + ++++ peak 1327 Upper HA LEU 122 - QD1 LEU 122 3.63 7 0.20 0.24 +* +++ + + peak 933 VdW CG GLU 67 - C GLU 67 2.90 7 0.20 0.24 + + ++ + * + VdW SG CYS 69 - C CYS 69 3.10 13 0.20 0.28 ++ ++++ * + ++ ++ + VdW CG TRP 72 - C TRP 72 2.90 8 0.20 0.22 + +++ ++ +* VdW CG1 VAL 88 - C VAL 88 2.90 15 0.20 0.22 ++++++++++ + ++ +* VdW HB3 LEU 96 - HD2 PRO 97 2.00 10 0.20 0.24 *++ + ++ +++ + VdW O PRO 97 - CB GLN 101 2.90 10 0.19 0.25 + ++++++*+ + VdW CG2 ILE 100 - C ILE 100 2.90 16 0.20 0.21 ++++ +++++*+++ +++ VdW HA LEU 362 - CD1 LEU 362 2.60 15 0.19 0.28 ++ +++*+++ + ++ +++ Angle PSI PRO 97 132.20 154.90 20 17.31 17.59 +++++++++++++*++++++ Angle PHI ILE 100 -73.00 -53.00 20 6.97 7.63 +++++++++++++*++++++ Angle PSI PRO 397 132.20 154.90 20 14.98 15.54 +++++++++*++++++++++ 50 violated distance constraints. 3 violated angle constraints. RMSDs for residues 40..120: Average backbone RMSD to mean : 0.29 +/- 0.08 A (0.17..0.57 A; 20 structures) Average heavy atom RMSD to mean : 0.77 +/- 0.09 A (0.62..0.99 A; 20 structures)