Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 6.88 26 0.0205 0.56 5 13.9 0.23 0 0.8245 3.94 2 7.80 23 0.0231 0.63 6 14.4 0.25 0 0.8746 4.93 3 7.97 22 0.0221 0.69 8 14.5 0.29 2 0.8673 5.38 4 8.36 28 0.0223 0.57 5 14.1 0.27 0 0.8547 4.08 5 8.45 23 0.0217 0.58 8 15.4 0.28 0 0.7765 4.86 6 8.47 31 0.0240 0.73 4 14.9 0.27 0 0.8104 4.44 7 8.49 29 0.0226 0.59 4 14.4 0.22 0 0.8159 4.23 8 8.50 32 0.0244 0.76 1 14.7 0.22 1 0.8252 5.95 9 8.69 31 0.0232 0.70 6 16.0 0.37 0 0.9430 4.15 10 8.72 28 0.0227 0.67 8 16.6 0.34 1 0.9426 6.34 11 8.73 26 0.0225 0.64 4 15.7 0.29 0 0.8612 4.05 12 8.78 23 0.0226 0.83 5 15.7 0.33 1 0.8938 5.31 13 8.97 21 0.0250 1.18 4 14.4 0.25 1 0.7865 5.63 14 9.04 25 0.0223 0.61 8 16.5 0.27 3 1.0277 6.04 15 9.05 22 0.0225 0.56 9 16.5 0.32 0 0.9568 4.26 16 9.08 22 0.0218 0.60 7 14.9 0.34 2 0.8733 6.21 17 9.16 23 0.0221 0.69 8 16.1 0.33 0 0.8834 4.69 18 9.17 28 0.0234 0.57 7 16.8 0.25 0 0.8797 4.69 19 9.35 24 0.0240 0.69 5 15.2 0.22 0 0.9797 4.91 20 9.43 24 0.0229 0.72 6 14.9 0.33 2 0.8852 5.63 Ave 8.65 26 0.0228 0.68 6 15.3 0.28 1 0.8781 4.99 +/- 0.58 3 0.0010 0.14 2 0.9 0.05 1 0.0638 0.76 Min 6.88 21 0.0205 0.56 1 13.9 0.22 0 0.7765 3.94 Max 9.43 32 0.0250 1.18 9 16.8 0.37 3 1.0277 6.34 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 - H GLN 391 5.20 20 0.34 0.43 +++++++++++++++++++* peak 97 Upper HA PHE 50 - HB2 HIS 51 5.28 17 0.29 0.34 ++++++*++++ +++ +++ peak 2041 Upper QE PHE 50 - H LEU 62 5.17 15 0.22 0.32 +++++++ ++ + +++ +* peak 78 Upper QD TYR 52 - HG2 PRO 397 3.96 20 0.36 0.40 ++++++++*+++++++++++ peak 243 Upper QE TYR 52 - QG PRO 397 3.52 14 0.23 0.28 + + + +++++ *+++++ peak 231 Upper QB GLU 53 - QB ALA 61 4.54 19 0.23 0.27 +++++++++ +++++*++++ peak 8142 Upper QG GLU 53 - QB ALA 55 3.99 19 0.25 0.44 ++++++ ++*++++++++++ peak 1710 Upper HB THR 56 - HG3 GLU 60 4.93 14 0.21 0.28 ++ + +++++* +++++ peak 2105 Upper H GLU 60 - QG GLU 60 3.73 20 0.23 0.25 ++++++*+++++++++++++ peak 860 Upper H LEU 62 - HB3 LEU 65 5.50 19 0.28 0.38 +*+++++ ++++++++++++ peak 4222 Upper HG LEU 62 - H ALA 63 4.10 12 0.21 0.35 + +++++* ++ + ++ peak 1399 Upper QD1 LEU 62 - H LEU 65 5.50 20 0.56 0.76 +++++++*++++++++++++ peak 2306 Upper HA ALA 63 - H GLU 67 4.15 18 0.27 0.50 ++++++++++++++++ *+ peak 214 Upper HG2 GLN 64 - H LEU 65 4.98 12 0.20 0.35 + + ++++++* + + + peak 939 Upper H GLU 67 - H ARG 70 4.80 7 0.17 0.32 + * +++ + + peak 195 Upper HA GLU 67 - HD3 ARG 70 5.23 6 0.11 0.29 + * + + + + peak 2591 Upper HA CYS 69 - QG1 VAL 388 5.50 9 0.20 0.26 ++ ++* + + ++ peak 2555 Upper QG ARG 70 - H ARG 74 3.61 6 0.16 0.25 +* ++ + + peak 997 Upper HD1 TRP 72 - QD1 LEU 73 4.73 19 0.61 0.83 +++++ +++++*++++++++ peak 226 Upper HZ2 TRP 72 - HG LEU 86 4.50 11 0.17 0.35 + +++++ *+ ++ + peak 3564 Upper QD1 LEU 73 - H MET 83 5.50 12 0.24 0.51 ++ + ++ + ++ *+ + + peak 1421 Upper HA MET 83 - QE MET 83 4.23 8 0.19 0.34 + +++ ++ + * peak 8130 Upper H LEU 87 - HG LEU 87 3.44 18 0.35 1.18 +++++ ++++++*++ ++++ peak 1109 Upper QQD LEU 87 - HA ARG 366 4.79 14 0.22 0.33 ++++ +++++ ++ *++ peak 8273 Upper QQD LEU 87 - HZ2 TRP 372 4.12 8 0.17 0.27 ++ ++ + + +* peak 8227 Upper H VAL 104 - HB VAL 104 3.22 6 0.12 0.39 + + + + * + peak 728 Upper HA LEU 122 - QD1 LEU 122 3.23 14 0.20 0.38 ++ +++++ +++ ++ *+ peak 565 VdW HD1 TYR 52 - HD3 PRO 397 2.00 7 0.11 0.25 ++ ++* ++ VdW HD2 TYR 52 - HD3 PRO 397 2.00 8 0.10 0.23 + ++* ++++ VdW CA LEU 62 - CD2 LEU 62 3.00 19 0.21 0.23 +++++++ +++++++++*++ VdW CD1 TRP 72 - C TRP 72 3.10 17 0.26 0.37 ++++++ *++++++++ ++ VdW CA LEU 122 - CD2 LEU 122 3.00 16 0.20 0.25 ++++* + +++ ++++++ + VdW SG CYS 369 - C CYS 369 3.10 9 0.16 0.29 ++ ++ +* + ++ 27 violated distance constraints. 6 violated van der Waals constraints. 0 violated angle constraints. RMSDs for residues 40..120: Average backbone RMSD to mean : 0.49 +/- 0.17 A (0.22..0.78 A; 20 structures) Average heavy atom RMSD to mean : 0.90 +/- 0.11 A (0.73..1.08 A; 20 structures)