Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 9.88 36 0.0249 0.72 7 15.9 0.28 1 0.9514 5.06 2 10.20 31 0.0250 0.79 5 18.0 0.28 1 0.9391 5.64 3 10.59 34 0.0246 0.71 8 16.0 0.29 2 1.0404 5.83 4 10.64 35 0.0260 0.53 7 15.5 0.31 0 0.9532 4.37 5 10.73 31 0.0256 0.77 7 17.2 0.29 0 0.8040 4.05 6 10.85 38 0.0251 0.54 8 15.3 0.35 0 0.8665 4.03 7 10.92 34 0.0259 0.78 7 17.9 0.24 2 1.1101 5.56 8 10.94 35 0.0270 0.66 6 17.4 0.28 2 1.0715 5.78 9 11.00 32 0.0261 0.73 7 18.6 0.27 2 1.0676 6.08 10 11.01 33 0.0262 0.84 8 17.4 0.34 2 1.0778 5.70 11 11.05 39 0.0257 0.56 6 18.3 0.29 2 0.9379 5.19 12 11.06 31 0.0248 0.73 9 16.9 0.28 3 1.1438 6.09 13 11.07 34 0.0250 0.73 8 16.2 0.33 1 1.0003 5.15 14 11.08 38 0.0260 0.72 7 16.1 0.30 1 0.9935 5.20 15 11.12 37 0.0259 0.71 6 17.5 0.26 0 0.9089 4.43 16 11.30 34 0.0250 0.68 10 17.1 0.31 1 0.9753 5.15 17 11.41 36 0.0268 0.82 5 17.5 0.29 0 0.9311 4.40 18 11.76 31 0.0271 0.71 7 19.2 0.30 0 0.9479 4.94 19 11.81 37 0.0277 0.73 8 16.1 0.32 1 0.9381 5.80 20 11.91 33 0.0246 0.65 10 18.0 0.38 1 1.1109 7.45 Ave 11.02 34 0.0258 0.70 7 17.1 0.30 1 0.9885 5.29 +/- 0.48 2 0.0009 0.08 1 1.1 0.03 1 0.0861 0.80 Min 9.88 31 0.0246 0.53 5 15.3 0.24 0 0.8040 4.03 Max 11.91 39 0.0277 0.84 10 19.2 0.38 3 1.1438 7.45 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H ARG 44 - HD2 ARG 44 5.50 6 0.13 0.40 ++ * + + + peak 4152 Upper H LEU 45 - HG LEU 45 3.62 10 0.16 0.28 ++ ++*+ + + ++ peak 686 Upper QD PHE 47 - H GLN 391 5.20 20 0.32 0.41 ++++*+++++++++++++++ peak 97 Upper HA PHE 50 - HB2 HIS 51 5.28 17 0.29 0.35 *++++++++++++ + +++ peak 2041 Upper QE PHE 50 - H LEU 62 5.17 10 0.20 0.30 + + ++ +*++ ++ peak 78 Upper QD TYR 52 - HG2 PRO 397 3.96 20 0.38 0.44 +++++++*++++++++++++ peak 243 Upper QE TYR 52 - QG PRO 397 3.52 13 0.21 0.27 + +++ *+++ +++++ peak 231 Upper QB GLU 53 - QB ALA 61 4.54 17 0.22 0.25 ++ +++++++++*+ + +++ peak 8142 Upper QG GLU 53 - QB ALA 55 3.99 14 0.22 0.26 ++++*+ ++ +++ + ++ peak 1710 Upper HB THR 56 - HG3 GLU 60 4.93 16 0.21 0.24 +++++ +++*+ ++++ ++ peak 2105 Upper H GLU 60 - QG GLU 60 3.73 20 0.22 0.27 ++++++++++++++++*+++ peak 860 Upper HG2 GLU 60 - H GLN 64 5.50 8 0.19 0.28 + + +++*++ peak 2244 Upper H LEU 62 - HB3 LEU 65 5.50 20 0.29 0.41 ++++++++++++*+++++++ peak 4222 Upper HG LEU 62 - H ALA 63 4.10 14 0.22 0.28 + + +++++ + + ++*++ peak 1399 Upper QD1 LEU 62 - H LEU 65 5.50 20 0.53 0.58 ++++*+++++++++++++++ peak 2306 Upper HA ALA 63 - H GLU 67 4.15 20 0.29 0.38 ++++++++*+++++++++++ peak 214 Upper HG2 GLN 64 - H LEU 65 4.98 14 0.23 0.35 ++++++ + + +*++++ peak 939 Upper HA CYS 69 - H ARG 74 5.50 10 0.22 0.38 ++* + + + + ++ + peak 4237 Upper H TRP 72 - QD2 LEU 73 5.50 14 0.24 0.48 ++++ + + ++++++ *+ peak 1341 Upper HD1 TRP 72 - QD1 LEU 73 4.67 20 0.69 0.84 +++++++++*++++++++++ peak 226 Upper HD1 TRP 72 - QD1 LEU 86 4.55 8 0.16 0.40 ++ + * ++ ++ peak 3080 Upper HE3 TRP 72 - QD2 LEU 387 4.67 8 0.14 0.24 ++ + + + + * + peak 208 Upper HZ2 TRP 72 - HG LEU 86 4.50 8 0.12 0.36 + + ++++ * + peak 3564 Upper HZ2 TRP 72 - QD1 LEU 86 4.61 6 0.12 0.30 + * + ++ + peak 194 Upper H LEU 73 - HD2 PRO 75 5.50 6 0.16 0.37 + + * +++ peak 2707 Upper QD1 LEU 73 - H MET 83 5.50 6 0.11 0.39 + + + ++ * peak 1421 Upper QD1 LEU 73 - QE MET 83 4.25 14 0.22 0.30 ++++ ++ ++*+++++ peak 4258 Upper QQD LEU 73 - QB LEU 84 4.93 20 0.54 0.73 ++++++++++++++++++*+ peak 2939 Upper H ARG 78 - QG MET 83 5.11 20 0.52 0.66 +++++++*++++++++++++ peak 1022 Upper QG LYS 80 - QE MET 83 3.94 13 0.29 0.51 + *+++++ + ++ +++ peak 8123 Upper H MET 83 - HG2 MET 83 3.73 6 0.11 0.33 + * + + + + peak 1068 Upper HA MET 83 - QD1 LEU 373 5.25 13 0.21 0.37 +++ + + + +++++ +* peak 4113 Upper HA MET 83 - QQD LEU 373 4.28 7 0.17 0.49 ++ * + + + + peak 2973 Upper QQD LEU 84 - H LEU 87 4.86 7 0.15 0.32 +* + +++ + peak 8320 Upper QQD LEU 84 - HA PRO 375 4.46 7 0.18 0.36 ++ +* + + + peak 3007 Upper H LEU 86 - HG LEU 86 4.00 6 0.11 0.30 + + + * ++ peak 3075 Upper H LEU 87 - HG LEU 87 3.44 18 0.36 0.54 +++++++*+++++++ +++ peak 1109 Upper H LEU 87 - QD1 LEU 87 4.08 12 0.20 0.23 + + +++ +* ++ + ++ peak 1104 Upper QQD LEU 87 - HG LEU 373 3.48 15 0.18 0.30 *++ +++ ++ +++++ ++ peak 8229 Upper H PHE 92 - HA LEU 93 4.84 20 0.37 0.46 +++++++++*++++++++++ peak 428 Upper H LEU 96 - HA GLN 101 5.44 9 0.19 0.24 + + + + *+ + ++ peak 462 Upper HA GLU 99 - H ALA 102 3.58 20 0.34 0.37 +++++++*++++++++++++ peak 484 Upper H ILE 100 - QD1 ILE 100 3.30 11 0.20 0.24 ++ * +++++++ + peak 232 Upper H VAL 104 - HB VAL 104 3.22 10 0.19 0.39 + + +* +++ + ++ peak 728 Upper HB VAL 104 - H GLN 105 3.66 8 0.11 0.26 + + + ++ + * + peak 1444 Upper HA LEU 122 - QD1 LEU 122 3.23 11 0.15 0.29 ++++ + +++ + + * peak 565 VdW HD1 TYR 52 - HD3 PRO 397 2.00 6 0.08 0.25 ++* + ++ VdW HD2 TYR 52 - HD3 PRO 397 2.00 11 0.14 0.22 +++++ +*+ + + + VdW CA LEU 62 - CD2 LEU 62 3.00 20 0.22 0.23 *+++++++++++++++++++ VdW CD1 TRP 72 - C TRP 72 3.10 12 0.22 0.34 + + + +* +++ +++ + VdW HB3 LEU 73 - SD MET 83 2.80 10 0.14 0.32 + ++++ + + + + * VdW HA PRO 75 - CE MET 83 2.60 6 0.18 0.30 + + ++ + * VdW CA LEU 122 - CD2 LEU 122 3.00 20 0.22 0.24 +++++++++++++++*++++ VdW SG CYS 369 - C CYS 369 3.10 17 0.23 0.30 + ++++++++++++ ++*+ VdW CD1 TRP 372 - C TRP 372 3.10 6 0.15 0.29 + + + ++ * Angle PHI GLU 76 -78.00 -58.00 7 3.76 7.45 + + + + + + * 46 violated distance constraints. 1 violated angle constraint. RMSDs for residues 40..120: Average backbone RMSD to mean : 0.47 +/- 0.23 A (0.24..1.17 A; 20 structures) Average heavy atom RMSD to mean : 0.89 +/- 0.18 A (0.71..1.49 A; 20 structures)