Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 8.44 31 0.0241 0.71 7 14.2 0.26 0 0.8275 4.73 2 8.60 27 0.0230 0.76 6 14.6 0.35 0 0.8640 4.02 3 8.71 26 0.0243 0.70 3 15.0 0.23 0 0.8401 4.55 4 8.77 20 0.0228 0.76 7 15.3 0.30 0 0.7839 3.62 5 8.89 24 0.0232 0.72 4 14.6 0.31 0 0.8784 4.67 6 9.04 25 0.0214 0.60 7 15.8 0.24 1 1.0141 5.67 7 9.13 25 0.0246 0.70 6 15.4 0.31 1 0.9862 5.06 8 9.18 22 0.0227 0.64 7 16.6 0.29 2 1.0045 5.89 9 9.23 27 0.0240 0.67 9 16.5 0.25 0 1.0030 4.70 10 9.36 26 0.0228 0.75 4 15.3 0.23 1 0.8424 5.55 11 9.37 31 0.0232 0.69 5 16.5 0.31 2 1.0037 5.44 12 9.38 26 0.0230 0.62 6 15.9 0.22 1 1.0415 5.34 13 9.42 23 0.0232 0.60 5 15.0 0.23 2 1.0270 6.94 14 9.53 28 0.0234 0.62 7 17.1 0.23 1 0.8745 5.02 15 9.59 25 0.0229 0.73 6 16.6 0.33 2 0.9766 5.55 16 9.60 31 0.0230 0.53 6 17.2 0.23 2 1.0908 5.81 17 9.63 24 0.0228 0.75 8 15.7 0.27 0 0.8071 3.83 18 9.68 28 0.0253 0.74 6 17.0 0.27 0 0.9273 4.90 19 9.76 29 0.0242 0.60 7 17.2 0.24 0 0.9210 4.46 20 9.78 26 0.0222 0.56 7 17.4 0.30 2 1.0557 6.55 Ave 9.26 26 0.0233 0.67 6 16.0 0.27 1 0.9385 5.12 +/- 0.39 3 0.0009 0.07 1 1.0 0.04 1 0.0905 0.83 Min 8.44 20 0.0214 0.53 3 14.2 0.22 0 0.7839 3.62 Max 9.78 31 0.0253 0.76 9 17.4 0.35 2 1.0908 6.94 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper QD PHE 47 - HB2 CYS 69 5.50 6 0.09 0.40 + +++ +* peak 2547 Upper QD PHE 47 - H GLN 391 5.20 20 0.34 0.41 ++++++++++++*+++++++ peak 97 Upper HZ PHE 47 - H CYS 69 5.20 6 0.14 0.32 * +++ ++ peak 86 Upper HA PHE 50 - HB2 HIS 51 5.28 17 0.29 0.37 *++++ ++ ++++++++++ peak 2041 Upper QE PHE 50 - H LEU 62 5.17 8 0.19 0.30 + + + + +*++ peak 78 Upper QD TYR 52 - HG2 PRO 397 3.96 20 0.36 0.41 +*++++++++++++++++++ peak 243 Upper QE TYR 52 - QG PRO 397 3.52 11 0.22 0.32 +++ *+++ + ++ + peak 231 Upper QB GLU 53 - QB ALA 61 4.54 15 0.21 0.26 ++ *++++++++ + ++ + peak 8142 Upper QG GLU 53 - QB ALA 55 3.99 16 0.22 0.30 ++++ +++*+++ ++++ + peak 1710 Upper HB THR 56 - HG3 GLU 60 4.93 17 0.21 0.31 +++++ + ++++*+ +++++ peak 2105 Upper H GLU 60 - QG GLU 60 3.73 19 0.22 0.26 +++++++++++++++++*+ peak 860 Upper H LEU 62 - HB3 LEU 65 5.50 20 0.29 0.40 +++++++++++++*++++++ peak 4222 Upper HG LEU 62 - H ALA 63 4.10 12 0.21 0.29 + + +++ +* ++ +++ peak 1399 Upper QD1 LEU 62 - H LEU 65 5.50 20 0.55 0.75 +++++++++*++++++++++ peak 2306 Upper HA ALA 63 - H GLU 67 4.15 16 0.27 0.40 ++++ + ++++++++*++ peak 214 Upper HG2 GLN 64 - H LEU 65 4.98 12 0.20 0.34 +++++ + *+ + +++ peak 939 Upper H GLU 67 - H ARG 70 4.80 9 0.18 0.34 + + ++*+ + ++ peak 195 Upper HA GLU 67 - HD3 ARG 70 5.23 9 0.13 0.33 ++ +++ +*++ peak 2591 Upper HA CYS 69 - QG1 VAL 388 5.50 8 0.20 0.30 + + * + +++ + peak 2555 Upper HD1 TRP 72 - QD1 LEU 73 4.73 19 0.63 0.76 ++ *++++++++++++++++ peak 226 Upper HD1 TRP 72 - QD1 LEU 86 4.55 6 0.14 0.30 ++ + * ++ peak 3080 Upper HZ2 TRP 72 - HG LEU 86 4.50 9 0.14 0.34 + ++++ *++ + peak 3564 Upper QD1 LEU 73 - H MET 83 5.50 16 0.27 0.42 ++ ++ ++ +++*++++++ peak 1421 Upper H GLU 76 - QE MET 83 4.34 8 0.20 0.30 + + ++ *+ ++ peak 1012 Upper H ARG 78 - QG MET 83 5.11 6 0.19 0.58 + ++ + + * peak 1022 Upper HA MET 83 - QE MET 83 4.23 9 0.16 0.34 + +++ + ++* + peak 8130 Upper H LEU 87 - HG LEU 87 3.44 16 0.28 0.45 +++ + ++ +++++*++++ peak 1109 Upper QQD LEU 87 - HA ARG 366 4.79 10 0.19 0.29 + + *++ ++ +++ peak 8273 Upper H VAL 104 - HB VAL 104 3.22 7 0.13 0.39 *+ ++ + + + peak 728 Upper HA PRO 112 - HG LEU 362 4.05 6 0.11 0.31 + + + * ++ peak 3742 Upper HA ALA 116 - QD2 LEU 362 5.50 6 0.13 0.50 + + *+ ++ peak 3886 Upper HA LEU 122 - QD1 LEU 122 3.23 18 0.25 0.42 +++ *+++++++++++ +++ peak 565 VdW HD1 TYR 52 - HD3 PRO 397 2.00 9 0.12 0.24 ++ ++ * + + ++ VdW CA LEU 62 - CD2 LEU 62 3.00 19 0.21 0.24 +++++++++ +++++++++* VdW SG CYS 69 - C CYS 69 3.10 8 0.13 0.25 ++ + + + + *+ VdW CD1 TRP 72 - C TRP 72 3.10 17 0.24 0.35 +*+++ +++++++++ +++ VdW CA LEU 122 - CD2 LEU 122 3.00 16 0.19 0.23 + + ++++++++ ++*+++ VdW SG CYS 369 - C CYS 369 3.10 7 0.15 0.30 + ++ ++ + * VdW CD1 TRP 372 - C TRP 372 3.10 7 0.17 0.23 ++ * + ++ + Angle PHI ALA 63 -76.00 -56.00 7 4.58 5.89 * ++ +++ + 32 violated distance constraints. 1 violated angle constraint. RMSDs for residues 40..120: Average backbone RMSD to mean : 0.50 +/- 0.16 A (0.29..0.94 A; 20 structures) Average heavy atom RMSD to mean : 0.92 +/- 0.12 A (0.78..1.23 A; 20 structures)