Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 3.88 9 0.0190 0.32 2 8.7 0.26 14 2.6296 14.79 2 4.80 15 0.0235 0.33 8 11.2 0.33 15 2.4749 12.37 3 5.00 13 0.0207 0.31 8 10.1 0.47 16 2.5169 15.02 4 5.09 13 0.0196 0.30 8 12.2 0.39 16 2.4906 13.85 5 5.43 16 0.0235 0.33 8 10.6 0.47 20 2.7963 12.24 6 5.58 16 0.0319 0.63 9 13.0 0.29 14 2.5086 17.22 7 5.58 11 0.0212 0.31 10 11.9 0.46 11 2.6455 16.43 8 5.68 10 0.0194 0.33 15 13.3 0.44 17 2.4237 11.42 9 5.86 13 0.0193 0.23 10 13.7 0.31 18 2.8416 17.13 10 6.00 14 0.0303 0.54 8 12.2 0.47 20 2.6430 12.62 11 6.07 17 0.0294 0.43 10 14.5 0.29 14 2.7307 14.66 12 6.19 20 0.0327 0.44 9 13.6 0.36 13 2.4764 13.65 13 6.20 13 0.0310 0.64 8 11.3 0.30 20 3.0589 19.93 14 6.29 14 0.0218 0.32 11 13.8 0.32 27 3.1528 12.59 15 6.39 13 0.0255 0.48 11 13.3 0.45 18 2.7161 10.96 16 6.48 15 0.0262 0.42 11 11.9 0.38 24 3.0868 14.83 17 6.55 12 0.0264 0.41 6 13.2 0.35 20 3.0194 15.03 18 6.76 11 0.0233 0.43 17 14.3 0.47 13 2.6271 14.95 19 6.86 18 0.0389 0.68 10 13.8 0.45 16 2.6572 12.47 20 6.96 14 0.0272 0.42 11 13.2 0.28 22 3.2606 15.46 Ave 5.88 14 0.0255 0.42 10 12.5 0.38 17 2.7378 14.38 +/- 0.75 3 0.0053 0.12 3 1.5 0.08 4 0.2461 2.16 Min 3.88 9 0.0190 0.23 2 8.7 0.26 11 2.4237 10.96 Max 6.96 20 0.0389 0.68 17 14.5 0.47 27 3.2606 19.93 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H LEU 36 - H ARG 38 4.37 7 0.06 0.25 + + + + *+ + peak 1638 Upper QB LEU 47 - HA PHE 50 5.34 10 0.18 0.68 + ++ + ++ +++* peak 1520 Upper QQD LEU 47 - H VAL 64 5.44 7 0.10 0.35 + ++ + ++ * peak 1323 Upper H GLY 49 - QQG VAL 71 5.11 6 0.12 0.54 + + + * + + peak 1181 Upper H PHE 50 - QQG VAL 71 3.94 6 0.07 0.24 + + *+ + + peak 355 Upper H GLU 67 - QB GLU 85 4.60 6 0.09 0.31 ++ + + + * peak 1471 Upper H GLY 69 - HG LEU 84 5.43 7 0.08 0.33 + * ++ + ++ peak 641 Upper H GLU 96 - HA ASN 120 5.50 12 0.15 0.42 + + + ++++ ++ *+ + peak 888 Upper HA GLU 96 - H ASN 120 5.50 12 0.11 0.30 ++* ++ + ++++ ++ peak 1371 Upper QB ARG 97 - H THR 115 3.94 9 0.11 0.32 + + + + * ++ + + peak 544 Upper HA ASP 123 - H ASP 125 3.89 7 0.07 0.19 + * + ++ + + peak 1087 Upper QB PRO 124 - H ASP 125 3.72 6 0.09 0.28 + + + +* + peak 1092 Upper HB2 PHE 132 - H LYS 149 5.50 14 0.11 0.17 *++++ +++++ + ++ + peak 968 Upper HA PHE 143 - QG GLU 145 4.09 7 0.08 0.20 ++ + ++* + peak 1173 Upper H ILE 144 - HB THR 146 4.87 13 0.12 0.21 +* + ++ ++++ ++++ peak 1086 VdW N ASP 28 - HD2 PRO 29 2.45 6 0.08 0.24 + + * + + + VdW CB ASP 28 - CD PRO 29 3.20 7 0.09 0.27 *+ + + + + + VdW HA THR 39 - CD PRO 40 2.60 6 0.19 0.30 + + *+ + + VdW HA LEU 47 - CD PRO 48 2.60 13 0.23 0.31 + +*+ ++ ++ +++ ++ VdW O PRO 48 - C GLY 49 2.80 12 0.25 0.47 *++ ++ + + + ++++ VdW CB TYR 60 - CD PRO 61 3.20 6 0.08 0.28 + + ++* + VdW CG2 ILE 119 - C ILE 119 2.90 9 0.15 0.33 + + + + + +*++ VdW CG2 ILE 144 - CD1 ILE 144 3.00 19 0.24 0.26 *+++++++++++++ +++++ VdW HG22 ILE 144 - CD1 ILE 144 2.60 6 0.09 0.23 + + +* ++ VdW HG23 ILE 144 - CD1 ILE 144 2.60 6 0.07 0.23 + ++ * + + Angle PSI PRO 48 133.00 147.00 12 5.89 10.57 ++++ ++ + + +*+ + Angle PHI GLU 96 -153.00 -121.00 6 4.55 19.93 + +*++ + Angle PSI TYR 116 108.00 138.00 11 6.06 11.86 + + + +++ *+ ++ + Angle PHI MET 117 -145.00 -107.00 10 5.35 11.07 + + + ++ *+ ++ + Angle PSI TRP 118 117.00 157.00 13 5.84 13.79 +++ + ++++ ++ *+ + Angle PHI ILE 119 -72.00 -52.00 10 4.89 14.83 + + + +++ ++ * + Angle PSI TRP 135 -52.00 -32.00 13 5.89 9.45 ++ ++ +*+ +++++ + Angle PSI LYS 136 -52.00 -32.00 20 6.73 9.48 ++++++++++*+++++++++ Angle PSI ARG 137 -51.00 -31.00 13 4.99 8.11 ++ +++ + + +++*+ + Angle PHI LEU 138 -91.00 -71.00 15 5.92 10.33 ++++++++ + +++*+ + Angle PSI HIS 139 -41.00 -1.00 20 12.87 17.22 +++++*++++++++++++++ Angle PHI LYS 140 -70.00 -50.00 20 6.98 8.28 ++++++++*+++++++++++ Angle PHI LYS 142 -75.00 -55.00 15 6.36 13.86 +++ ++++++ ++*+++ Angle PSI LYS 142 -49.00 -29.00 15 7.49 14.79 *+ +++++++ +++++ + Angle PHI PHE 143 -76.00 -56.00 15 5.59 10.27 *+ +++++++ +++++ + Angle PSI PHE 143 -54.00 -34.00 18 7.85 15.03 +++++ +++++++++*+++ Angle PHI ILE 144 -73.00 -53.00 11 6.07 11.02 +++ + + +++*+ + Angle PHI GLU 145 -71.00 -51.00 20 9.13 10.74 *+++++++++++++++++++ Angle PSI THR 146 -48.00 -28.00 19 7.58 14.66 ++++++++++* ++++++++ Angle PHI PHE 147 -77.00 -57.00 19 6.45 9.00 ++++++*++++ ++++++++ 15 violated distance constraints. 20 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 8.10 +/- 1.95 A (5.23..11.95 A) Average heavy atom RMSD to mean : 8.68 +/- 1.92 A (5.80..12.41 A)