Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 18.90 24 0.0208 1.22 0 0.0037 0.02 31 33.6 0.50 9 1.9011 13.44 2 19.24 20 0.0216 1.22 0 0.0054 0.03 22 34.0 0.53 7 1.6506 10.14 3 19.31 17 0.0220 1.23 0 0.0123 0.10 31 33.3 0.52 3 1.2713 6.13 4 19.47 15 0.0208 1.23 0 0.0083 0.04 36 34.1 0.51 4 1.6708 8.91 5 19.75 20 0.0218 1.23 0 0.0107 0.06 25 34.4 0.53 5 1.7024 10.52 6 20.28 21 0.0219 1.24 0 0.0070 0.04 29 35.7 0.49 9 1.8513 9.13 7 20.51 20 0.0216 1.21 0 0.0054 0.03 33 37.2 0.53 10 1.8556 10.19 8 20.54 18 0.0221 1.22 0 0.0098 0.06 30 35.8 0.53 2 1.5690 9.51 9 21.40 22 0.0226 1.23 0 0.0059 0.03 37 36.9 0.53 4 1.5742 9.36 10 21.43 21 0.0223 1.21 0 0.0059 0.03 36 36.5 0.50 3 1.4895 10.05 11 21.49 21 0.0243 1.61 0 0.0056 0.04 28 33.8 0.53 6 1.7564 9.26 12 21.64 22 0.0225 1.21 0 0.0091 0.04 36 36.2 0.52 7 1.7020 8.40 13 21.64 19 0.0234 1.42 0 0.0070 0.03 28 35.8 0.50 5 1.6278 9.85 14 21.69 20 0.0228 1.21 0 0.0116 0.07 41 36.2 0.52 3 1.4478 8.31 15 21.78 23 0.0230 1.22 0 0.0121 0.06 36 37.2 0.50 3 1.4682 7.02 16 21.87 18 0.0227 1.20 0 0.0102 0.05 35 37.1 0.54 3 1.6467 10.43 17 21.90 29 0.0241 1.24 0 0.0094 0.08 34 35.8 0.52 2 1.2529 7.20 18 22.20 20 0.0225 1.21 0 0.0050 0.03 36 38.5 0.52 7 1.7847 10.65 19 22.42 29 0.0247 1.48 0 0.0123 0.10 33 35.5 0.52 4 1.3269 7.17 20 22.44 28 0.0247 1.23 0 0.0075 0.05 31 35.6 0.49 3 1.4315 8.06 Ave 20.99 21 0.0226 1.26 0 0.0082 0.05 32 35.7 0.52 5 1.5990 9.19 +/- 1.11 4 0.0011 0.11 0 0.0027 0.02 4 1.4 0.01 2 0.1864 1.61 Min 18.90 15 0.0208 1.20 0 0.0037 0.02 22 33.3 0.49 2 1.2529 6.13 Max 22.44 29 0.0247 1.61 0 0.0123 0.10 41 38.5 0.54 10 1.9011 13.44 Cut 0.30 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H MET 46 - QG2 VAL 53 4.65 7 0.20 0.56 + + + *+ + + peak 10713 Upper HG2 MET 46 - HB2 PRO 52 5.29 7 0.17 0.45 *+ + +++ + peak 10715 Upper QE MET 46 - HB VAL 53 3.55 13 0.39 0.59 *+ + ++++ ++++ ++ peak 10489 Upper QE MET 46 - HE3 LYS 114 5.67 6 0.23 0.43 + + ++* + peak 10481 Upper QG1 VAL 71 - QE TYR 112 6.80 10 0.30 0.46 ++ ++ + ++ * + + peak 8529 Upper HB3 GLU 81 - QD1 LEU 87 3.79 18 0.58 0.82 ++++++++++ +++*+++ + peak 10061 Upper QG1 VAL 82 - HB3 LEU 87 3.45 18 1.11 1.42 ++++++++++ +*+++++ + peak 8808 Upper QG2 VAL 82 - H LEU 87 4.16 14 0.28 0.39 +++ + ++ + + +*+++ + peak 8876 Upper HA LYS 85 - QD2 LEU 87 4.01 20 0.39 0.43 ++++++++++++++*+++++ peak 8904 Upper HB2 LYS 86 - HE3 LYS 86 3.95 20 0.39 0.48 ++++++++++++++++++*+ peak 2760 Upper H SER 100 - HB ILE 101 4.53 8 0.21 0.36 ++ + ++ + * + peak 9166 Upper HD2 ARG 109 - QE TYR 117 6.80 18 0.39 0.60 ++++++ +++ +*+++++++ peak 10736 Upper HB2 TYR 112 - HB2 TYR 115 6.80 6 0.15 0.54 +*+ ++ + peak 10727 Upper QE MET 113 - QG2 ILE 136 3.01 14 0.35 0.68 + +++*++ + ++ ++++ peak 9332 Upper H LYS 114 - QE TYR 115 4.19 20 0.43 0.55 +++++++++++++++++++* peak 9311 Upper HA LYS 114 - HD3 LYS 114 3.84 9 0.29 0.70 +++ +++ + *+ peak 3737 Upper HD2 LYS 114 - QD TYR 115 5.22 9 0.25 0.46 +*+ ++++ ++ peak 10207 Upper HD2 LYS 114 - QE TYR 115 4.16 6 0.22 0.49 +++ *+ + peak 9342 Upper HB3 TYR 115 - QD1 LEU 116 4.75 9 0.22 0.50 +++ + + +*+ + peak 10684 Upper H ASN 128 - HB2 GLU 131 3.75 20 0.67 0.71 ++++++++++++++*+++++ peak 9500 Upper O GLU 131 - H ALA 135 2.00 13 0.31 0.38 ++++++ ++++* + + Upper HA ARG 140 - HG2 ARG 140 3.04 11 0.33 0.67 ++ ++*+ +++ + + peak 4707 VdW HA MET 11 - CD PRO 12 2.60 16 0.23 0.29 ++++++++ ++ +*+ +++ VdW CA LEU 26 - CD2 LEU 26 3.00 11 0.20 0.24 ++++++ ++* ++ VdW HA LEU 26 - CD2 LEU 26 2.60 19 0.28 0.37 + ++++++++++++++*+++ VdW HA ASP 32 - CD PRO 33 2.60 6 0.16 0.25 *+ + + ++ VdW N LYS 34 - HG2 LYS 34 2.45 16 0.23 0.26 +++ ++++++++++++* VdW HG2 LYS 36 - C LYS 36 2.50 9 0.16 0.27 ++ + + + + ++* VdW CG GLN 47 - C GLN 47 2.90 13 0.21 0.24 *+++ + + +++++++ VdW N ARG 49 - HG2 ARG 49 2.45 10 0.16 0.27 ++++ ++ * ++ + VdW H ARG 49 - CG ARG 49 2.55 9 0.19 0.32 ++ + + * ++++ VdW HA ILE 56 - CD PRO 57 2.60 20 0.27 0.28 ++++++++++++++++++*+ VdW H VAL 63 - CG1 VAL 63 2.55 14 0.23 0.37 + ++ + ++*++ ++++ + VdW CG2 VAL 63 - C VAL 63 2.90 17 0.23 0.30 + ++++ ++*++ +++++++ VdW HA VAL 82 - CD2 LEU 87 2.60 18 0.36 0.45 ++++++++++ +++*+++ + VdW CG1 VAL 82 - CD2 LEU 87 3.20 17 0.24 0.30 +++++++++* + +++++ + VdW CG1 VAL 82 - HD23 LEU 87 2.60 6 0.09 0.23 + * + + + + VdW O VAL 82 - N LYS 86 2.75 16 0.21 0.28 ++++++ +++ +*+++ + + VdW N LEU 87 - CD2 LEU 87 3.05 16 0.19 0.21 ++ +++++++ + +*+++ + VdW H LEU 87 - CD2 LEU 87 2.55 18 0.26 0.31 ++++++*+++ +++++++ + VdW HD23 LEU 87 - C LEU 87 2.50 9 0.11 0.28 + ++ + ++ ++* VdW O LEU 95 - CB ASN 96 2.90 20 0.52 0.54 +++++++++++++++*++++ VdW O LEU 95 - HB3 ASN 96 2.30 19 0.27 0.31 +++++ +++++*++++++++ VdW HA LEU 97 - CD PRO 98 2.60 15 0.23 0.29 +++++ ++*+ +++++ + VdW O THR 110 - HG3 LYS 114 2.30 9 0.16 0.26 +* ++ ++ ++ + VdW O GLN 111 - HD1 TYR 115 2.30 6 0.12 0.31 + + + + *+ VdW CB LYS 114 - CE LYS 114 3.00 15 0.23 0.33 ++ *++++++++ +++ + VdW HB3 LYS 114 - CE LYS 114 2.60 11 0.16 0.34 + + + +++*+++ + VdW N TYR 115 - CD1 TYR 115 3.05 11 0.16 0.31 +++ ++ ++*++ + VdW N TYR 115 - HD1 TYR 115 2.45 8 0.12 0.32 ++ + ++*+ + VdW N TYR 117 - HD2 PRO 118 2.45 8 0.18 0.23 + +++ +* ++ VdW H TYR 117 - HD2 PRO 118 1.95 20 0.46 0.51 +++++++++++*++++++++ VdW CB TYR 117 - CD PRO 118 3.20 20 0.30 0.36 +++++++++++++++++*++ VdW HB3 TYR 117 - CD PRO 118 2.60 20 0.40 0.45 +*++++++++++++++++++ VdW HB3 TYR 117 - HD3 PRO 118 2.00 20 0.43 0.48 ++++++++++++++++++*+ Angle PSI TYR 27 -54.00 -30.00 6 4.26 7.01 *+ +++ + Angle PHI ASP 30 -117.00 -69.00 7 4.07 6.10 ++ + +* + + Angle PSI THR 51 70.00 202.00 8 4.77 7.94 ++ * +++ + + Angle PSI THR 110 -57.60 -23.40 10 5.19 9.13 ++ + *+ ++ + + + Angle PSI TYR 115 -49.80 2.80 18 8.26 13.44 *+++++++++++++++ ++ Angle PSI LYS 123 -35.70 15.40 10 4.40 7.11 ++ + *+ ++ +++ 22 violated distance restraints. 33 violated van der Waals restraints. 6 violated angle restraints. RMSDs for residues 25..141: Average backbone RMSD to mean : 0.34 +/- 0.05 A (0.24..0.48 A; 20 structures) Average heavy atom RMSD to mean : 0.77 +/- 0.09 A (0.65..1.00 A; 20 structures)