Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 11.24 15 0.0322 0.39 6 14.1 0.32 20 5.1041 43.96 2 11.60 20 0.0417 0.70 4 16.6 0.28 14 4.9874 43.65 3 11.63 8 0.0320 0.60 8 13.6 0.30 19 5.2810 44.35 4 12.42 22 0.0381 0.51 10 13.9 0.28 20 5.3815 41.19 5 12.99 18 0.0418 0.58 8 15.9 0.34 25 5.2461 46.34 6 13.28 25 0.0393 0.48 15 20.3 0.31 19 5.0344 42.26 7 13.73 18 0.0448 0.60 10 18.9 0.30 22 5.2109 40.41 8 13.76 17 0.0265 0.27 16 18.4 0.34 19 5.4371 34.97 9 13.76 24 0.0450 0.50 5 18.5 0.30 19 5.3592 44.49 10 13.80 15 0.0356 0.56 10 17.3 0.33 22 5.4971 34.87 11 13.95 18 0.0349 0.49 14 17.1 0.41 24 5.5851 35.24 12 14.07 22 0.0464 0.55 16 18.3 0.35 24 5.2734 43.35 13 14.19 18 0.0444 0.65 16 18.6 0.52 19 4.9851 34.10 14 14.27 24 0.0496 0.71 17 18.6 0.35 17 5.2125 43.15 15 14.43 29 0.0570 0.95 7 16.6 0.40 19 5.3825 43.45 16 14.55 29 0.0386 0.31 15 17.6 0.32 23 5.6952 36.00 17 14.82 29 0.0585 0.78 9 15.9 0.39 22 5.3883 43.53 18 14.86 21 0.0453 0.90 14 18.4 0.34 23 5.4760 39.17 19 14.88 33 0.0582 0.66 10 18.0 0.32 22 5.2871 43.46 20 14.88 15 0.0438 0.76 15 19.0 0.47 23 5.4012 29.21 Ave 13.66 21 0.0427 0.60 11 17.3 0.35 21 5.3113 40.36 +/- 1.11 6 0.0084 0.17 4 1.8 0.06 3 0.1849 4.54 Min 11.24 8 0.0265 0.27 4 13.6 0.28 14 4.9851 29.21 Max 14.88 33 0.0585 0.95 17 20.3 0.52 25 5.6952 46.34 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HB3 LEU 17 - HB3 HIS 18 5.50 10 0.18 0.48 ++*+ + ++ + + + peak 105 Upper HA ASN 19 - HD3 ARG 97 4.92 6 0.09 0.34 + + + + * + peak 114 Upper H VAL 20 - HA ALA 112 5.50 6 0.09 0.58 +*+ ++ + peak 805 Upper H PHE 21 - QG2 VAL 113 3.66 8 0.19 0.95 + + ++ + * + + peak 650 Upper HB VAL 31 - H ILE 32 3.45 9 0.11 0.38 + + ++ + +++* peak 382 Upper QG1 VAL 31 - HA ILE 32 5.10 7 0.09 0.35 + + + + + + * peak 1425 Upper HA ILE 32 - H VAL 34 4.24 9 0.10 0.25 ++ ++ + +++ * peak 402 Upper H ASN 33 - HD3 PRO 124 4.22 10 0.14 0.56 + + + +* + +++ + peak 345 Upper H VAL 34 - H ASP 125 4.65 10 0.17 0.60 ++ * ++ ++ +++ peak 1099 Upper HG LEU 47 - QD PHE 50 3.47 6 0.09 0.72 + + + ++* peak 176 Upper H GLY 49 - H PHE 50 3.19 7 0.20 0.78 + + + + *+ + peak 365 Upper QD TYR 95 - QG2 ILE 119 4.01 7 0.07 0.21 + ++ + + * + peak 78 Upper HA GLU 96 - HB ILE 119 5.50 7 0.09 0.27 + +* + + + + peak 1996 Upper HB3 ASN 107 - H SER 108 4.24 6 0.09 0.39 + * ++ ++ peak 610 Upper HB3 MET 111 - H VAL 113 5.46 6 0.09 0.33 +*+ ++ + peak 904 Upper HA TYR 116 - QE TYR 116 5.50 9 0.05 0.15 + + +*+ ++++ peak 661 Upper HB2 PHE 132 - HG2 GLU 145 5.50 10 0.09 0.24 ++* ++ + + + + + peak 1166 Upper H GLU 133 - HG3 GLU 133 3.82 6 0.07 0.32 ++ * + ++ peak 987 Upper HB3 GLU 133 - HA ILE 150 4.86 18 0.20 0.45 ++++++++++ ++ +++++* peak 1827 Upper HG3 GLU 133 - HA ILE 150 5.06 10 0.13 0.31 ++ ++ +* ++ + + peak 986 Upper H ILE 144 - HA GLU 145 4.58 9 0.09 0.27 + ++ ++ + + + * peak 1086 VdW CG1 VAL 31 - C VAL 31 2.90 7 0.09 0.26 + + *+ + ++ VdW HA VAL 64 - CD PRO 65 2.60 8 0.17 0.25 + ++++ + +* VdW HA ASP 123 - CD PRO 124 2.60 6 0.14 0.31 +* ++ ++ VdW HA LYS 141 - CB GLU 145 2.60 8 0.17 0.33 + + + + + + + * VdW HG2 LYS 141 - C LYS 141 2.50 12 0.20 0.30 ++++ +* + + + + + + VdW CB PHE 143 - H ILE 144 2.55 15 0.24 0.31 ++++*++ + + ++++++ VdW CG2 ILE 150 - C ILE 150 2.90 7 0.13 0.31 * ++ + + + + Angle PSI PRO 48 133.00 147.00 6 3.18 13.64 + + ++ * + Angle PSI VAL 64 146.00 170.00 8 3.52 9.05 + ++++ + +* Angle PSI LYS 114 134.00 164.00 8 5.18 18.87 *+ +++++ + Angle PHI THR 115 -163.00 -113.00 6 4.54 18.75 * + +++ + Angle PSI TYR 116 108.00 138.00 7 3.87 7.83 + + + +* + + Angle PHI MET 117 -145.00 -107.00 9 3.57 6.83 + + * ++ + ++ + Angle PSI GLU 133 -50.00 -30.00 11 6.30 15.76 + +++++ *+ ++ + Angle PSI LYS 136 -52.00 -32.00 6 4.29 14.81 + *+ + + + Angle PSI ARG 137 -51.00 -31.00 20 13.29 15.62 ++++++++++++*+++++++ Angle PHI LEU 138 -91.00 -71.00 13 5.86 10.25 + + +*+ ++ + +++ ++ Angle PSI LEU 138 -45.00 -15.00 20 15.07 24.75 +++++++++*++++++++++ Angle PHI HIS 139 -107.00 -71.00 20 16.06 28.98 ++++++++++*+++++++++ Angle PSI HIS 139 -41.00 -1.00 9 4.70 9.60 + + ++ * + ++ + Angle PSI LYS 141 -51.00 -31.00 8 4.12 8.61 + ++++ + +* Angle PHI LYS 142 -75.00 -55.00 8 7.89 25.48 ++ ++ + + + * Angle PHI PHE 143 -76.00 -56.00 14 5.82 9.68 +++++++ + + ++ ++* Angle PSI PHE 143 -54.00 -34.00 20 40.18 46.34 ++++*+++++++++++++++ Angle PHI ILE 144 -73.00 -53.00 20 35.35 39.81 ++++++++++++++++++*+ Angle PHI GLU 145 -71.00 -51.00 11 4.91 8.18 +++ ++ + + ++ + * Angle PSI GLU 145 -51.00 -31.00 10 6.15 14.52 ++ + +* + +++ + Angle PHI THR 146 -79.00 -59.00 15 6.32 14.81 ++++++* + ++++ +++ Angle PSI THR 146 -48.00 -28.00 15 7.69 15.22 ++++ *++++ + +++++ Angle PHI PHE 147 -77.00 -57.00 17 11.45 21.31 ++*++++ +++++++ +++ Angle PSI LYS 148 -48.00 -28.00 13 5.73 13.95 + + +++*++++ + + + Angle PHI LYS 149 -74.00 -54.00 6 3.95 12.02 + ++ + * + 21 violated distance constraints. 25 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 9.10 +/- 1.23 A (7.13..11.20 A) Average heavy atom RMSD to mean : 9.80 +/- 1.31 A (7.69..12.00 A)