Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 9.69 42 0.0362 0.66 5 11.1 0.32 7 1.6531 15.80 2 10.40 43 0.0362 0.66 7 12.2 0.33 8 1.7617 16.32 3 10.49 38 0.0365 0.66 6 12.8 0.33 8 1.8026 16.81 4 10.98 47 0.0375 0.66 9 11.9 0.32 9 1.8111 16.49 5 11.32 52 0.0385 0.73 6 13.6 0.32 9 1.7785 16.04 6 11.42 48 0.0378 0.65 9 14.4 0.33 10 1.8076 16.40 7 11.65 38 0.0390 1.01 10 12.9 0.33 8 1.8462 16.30 8 11.85 41 0.0362 0.66 15 16.0 0.45 8 1.8676 16.28 9 11.90 47 0.0388 0.65 9 15.0 0.33 8 1.7700 17.10 10 12.15 46 0.0367 0.67 14 15.4 0.45 10 1.9547 16.17 11 12.19 49 0.0389 0.66 9 13.7 0.34 12 1.9167 16.88 12 12.28 48 0.0388 0.65 11 14.4 0.31 9 1.8025 16.74 13 12.38 41 0.0367 0.67 14 16.3 0.44 11 1.9610 16.41 14 12.49 50 0.0392 0.67 9 15.1 0.33 11 1.9468 16.82 15 12.50 37 0.0380 0.87 14 16.1 0.39 8 1.7935 15.84 16 12.77 57 0.0409 0.68 8 14.1 0.39 7 1.7419 15.78 17 12.84 40 0.0352 0.67 17 17.3 0.48 10 2.1664 16.05 18 12.84 49 0.0391 0.83 13 15.0 0.39 6 1.8408 16.42 19 12.95 51 0.0404 1.04 11 15.2 0.33 8 1.8012 16.19 20 13.12 47 0.0401 1.01 12 14.3 0.43 10 1.9218 16.08 Ave 11.91 46 0.0380 0.74 10 14.3 0.37 9 1.8473 16.35 +/- 0.92 5 0.0015 0.13 3 1.5 0.05 1 0.1062 0.37 Min 9.69 37 0.0352 0.65 5 11.1 0.31 6 1.6531 15.78 Max 13.12 57 0.0409 1.04 17 17.3 0.48 12 2.1664 17.10 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 13 0.16 0.26 ++++ + ++ + +++* + peak 736 Upper HB3 PHE 47 - QD2 LEU 68 5.24 13 0.25 0.48 +* + + ++ +++++ ++ peak 2508 Upper QD PHE 47 - H ARG 70 4.91 18 0.28 0.38 ++++++ ++*+++++++++ peak 97 Upper QE PHE 47 - HG LEU 68 5.50 6 0.15 0.32 + + + + + * peak 2527 Upper QE PHE 50 - QD TYR 52 3.63 14 0.23 0.38 +++ +++++ *+++ + + peak 60 Upper QE PHE 50 - H LEU 62 4.88 6 0.13 0.22 + ++ + * + peak 78 Upper QD TYR 52 - QB PRO 58 3.68 20 0.33 0.46 ++++++++++++*+++++++ peak 245 Upper QE TYR 52 - QB ALA 61 3.54 12 0.18 0.27 ++++ + + + + ++* + peak 1664 Upper HA THR 56 - HB THR 56 2.40 12 0.22 0.24 + ++ +*+ + +++++ peak 110 Upper H GLY 57 - H GLU 60 5.28 11 0.21 0.30 + ++ ++* + ++++ peak 398 Upper H GLY 57 - QG GLU 60 4.87 17 0.23 0.30 ++++++++* +++++++ + peak 824 Upper QB GLN 59 - H LEU 62 4.22 20 0.49 1.01 +++++++++++++++++++* peak 881 Upper H GLU 60 - QB ALA 63 4.66 10 0.18 0.45 + ++ ++* + +++ peak 863 Upper H LEU 62 - HG LEU 62 3.31 16 0.42 0.63 ++++ +++++ +++++ + * peak 884 Upper QB ALA 63 - H LEU 65 4.20 9 0.18 0.32 + + ++* + +++ peak 1698 Upper QQD LEU 65 - H LEU 68 4.58 17 0.20 0.26 +++++++++++ ++++*+ peak 979 Upper H LEU 68 - HG LEU 68 4.23 8 0.12 0.24 + + + ++ + +* peak 2528 Upper H LEU 68 - QD1 LEU 68 3.92 6 0.12 0.24 + * + + ++ peak 971 Upper H TRP 72 - HA ARG 74 4.99 20 0.45 1.04 ++++++++++++++++++*+ peak 2671 Upper QB TRP 72 - HZ3 TRP 72 4.12 20 0.54 0.59 ++++++++++++++++*+++ peak 212 Upper H ARG 74 - QQD LEU 84 4.40 10 0.23 0.56 + + + ++* ++ + + peak 3026 Upper QE LYS 80 - H GLN 82 5.20 7 0.12 0.31 *+ + ++ ++ peak 1054 Upper HA LEU 84 - HG LEU 84 3.46 11 0.15 0.26 ++*+++ + + + ++ peak 317 Upper QB LEU 84 - H LEU 86 4.06 20 0.39 0.43 ++++++++*+++++++++++ peak 3009 Upper H GLU 85 - HB VAL 88 3.32 20 0.51 0.56 ++++++++++*+++++++++ peak 1084 Upper H LEU 86 - HB VAL 88 3.96 16 0.26 0.31 +++*+++ + ++ +++ +++ peak 1092 Upper QQD LEU 87 - H LEU 89 3.87 16 0.27 0.35 +++++++ + ++ ++* +++ peak 1132 Upper H GLU 90 - QD PRO 112 4.99 13 0.21 0.30 + +++ +*++++ +++ peak 411 Upper HA LEU 93 - QB ALA 95 4.52 20 0.37 0.42 ++++++++++++*+++++++ peak 3274 Upper QQD LEU 96 - H GLN 105 4.90 11 0.23 0.32 ++ + ++ * +++ + + peak 1220 Upper QD2 LEU 96 - HB3 GLN 101 5.50 10 0.20 0.24 ++ +*+ ++ + ++ peak 4064 Upper QD PRO 97 - H ILE 100 3.39 20 0.32 0.35 +++++++++++++++*++++ peak 240 Upper HD3 PRO 97 - H ILE 100 4.21 20 0.66 0.67 +++++++++++++++++++* peak 240 Upper HA PRO 98 - H GLN 101 3.71 20 0.42 0.46 +++++++++++++++*++++ peak 469 Upper H GLN 101 - HG2 GLN 101 4.27 20 0.24 0.25 ++++++++*+++++++++++ peak 4109 Upper H GLN 101 - QG GLN 101 3.67 20 0.28 0.29 ++++++++++++++*+++++ peak 4109 Upper H GLN 105 - QG GLN 105 3.51 12 0.17 0.37 + +++ + ++ *+ + ++ peak 1215 Upper HA GLU 113 - H ALA 115 4.27 20 0.39 0.42 ++++++++++++++*+++++ peak 567 Upper HA GLU 113 - QB ALA 117 4.46 20 0.43 0.53 +++++++++++++++*++++ peak 1696 Upper HA GLU 114 - H ALA 116 3.79 20 0.38 0.43 +++++++++++++++*++++ peak 3874 Upper QB GLU 114 - H ALA 117 4.27 20 0.31 0.40 *+++++++++++++++++++ peak 1292 Upper H ALA 115 - QD2 LEU 118 4.29 19 0.22 0.29 *+++++++++++++ +++++ peak 3917 Upper QB ALA 115 - H ALA 117 3.90 20 0.52 0.55 +++++++++++*++++++++ peak 1295 Upper H ALA 116 - HG LEU 118 3.97 20 0.34 0.37 ++++++++++++*+++++++ peak 974 Upper HA ALA 116 - QG1 VAL 119 4.19 11 0.15 0.31 ++ ++ + ++++*+ peak 3959 Upper H ALA 117 - QB ASP 120 4.80 9 0.18 0.24 ++ + + + ++*+ peak 1289 Upper QQD LEU 118 - H GLY 121 4.36 20 0.55 0.60 ++++++++++++++++++*+ peak 1322 Upper H LEU 122 - HB3 LEU 122 3.37 19 0.25 0.28 ++++++ +*+++++++++++ peak 1327 Upper HA ARG 123 - HG2 ARG 123 3.53 14 0.24 0.38 ++ + +*+++++ ++++ peak 1231 VdW CG GLU 67 - C GLU 67 2.90 17 0.20 0.22 +++++++++++ ++ +++* VdW CG TRP 72 - C TRP 72 2.90 20 0.23 0.25 ++++++++++++++*+++++ VdW HA ARG 74 - CD PRO 75 2.60 11 0.15 0.30 ++ +++ + +++ * + VdW CG1 VAL 88 - C VAL 88 2.90 20 0.31 0.33 ++++++++++++++++*+++ VdW O PRO 97 - CB GLN 101 2.90 20 0.28 0.30 ++++++++++++++*+++++ Angle PHI GLU 76 -78.00 -58.00 9 4.29 6.47 + +++ + + *+ + Angle PHI GLU 85 -75.00 -55.00 20 7.18 8.61 +++++++++++++++*++++ Angle PSI GLU 85 -54.00 -34.00 6 5.21 8.89 * ++++ + Angle PSI LEU 86 -51.00 -31.00 18 6.22 10.23 ++++++++++++* +++ ++ Angle PHI LEU 87 -77.00 -57.00 20 7.00 14.86 ++++++++++++++++*+++ Angle PSI PRO 97 132.20 154.90 20 16.35 17.10 ++++++++*+++++++++++ Angle PSI PRO 98 -46.00 -28.00 20 7.98 8.86 +++++++++++++++++*++ Angle PHI GLU 99 -76.00 -56.00 20 10.39 11.28 ++++++++++++++*+++++ Angle PHI ILE 100 -73.00 -53.00 17 6.01 6.79 +*+++++ +++++++ + ++ 49 violated distance constraints. 9 violated angle constraints. RMSDs for residues 40..120: Average backbone RMSD to mean : 4.16 +/- 1.85 A (2.44..10.01 A; 20 structures) Average heavy atom RMSD to mean : 4.72 +/- 2.01 A (2.86..10.87 A; 20 structures)