Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 6.56 22 0.0205 0.53 3 12.1 0.27 1 0.7418 5.11 2 6.79 20 0.0203 0.58 5 13.1 0.28 1 0.7394 5.11 3 7.22 19 0.0211 0.53 6 13.7 0.27 0 0.7473 4.59 4 7.27 18 0.0212 0.70 3 14.9 0.28 0 0.9682 4.59 5 7.38 20 0.0224 0.66 3 13.0 0.29 1 1.0119 6.04 6 7.57 18 0.0209 0.72 4 14.6 0.31 1 0.8785 5.27 7 7.68 24 0.0221 0.55 4 14.3 0.27 1 0.8541 5.26 8 7.82 28 0.0236 0.64 3 14.2 0.30 1 1.0011 7.83 9 7.96 20 0.0225 0.68 4 13.9 0.28 0 0.7571 4.46 10 8.02 22 0.0212 0.66 4 13.3 0.30 0 0.6798 4.30 11 8.03 23 0.0218 0.65 10 13.9 0.27 0 0.7358 4.76 12 8.05 23 0.0220 0.63 6 14.2 0.27 1 0.9488 6.12 13 8.06 28 0.0221 0.51 3 15.3 0.26 2 0.8758 5.86 14 8.12 20 0.0204 0.58 7 14.2 0.27 1 0.7968 5.13 15 8.15 21 0.0215 0.62 9 16.2 0.27 0 0.8430 4.96 16 8.17 22 0.0220 0.75 9 14.8 0.34 0 0.7280 4.10 17 8.17 14 0.0194 0.67 8 15.0 0.29 0 0.8488 4.89 18 8.18 19 0.0225 0.77 5 14.8 0.28 0 0.7714 4.30 19 8.36 33 0.0233 0.66 3 13.9 0.27 1 0.8073 6.20 20 8.47 24 0.0230 0.65 4 15.4 0.27 1 0.8853 5.17 Ave 7.80 22 0.0217 0.64 5 14.2 0.28 1 0.8310 5.20 +/- 0.50 4 0.0011 0.07 2 0.9 0.02 1 0.0947 0.85 Min 6.56 14 0.0194 0.51 3 12.1 0.26 0 0.6798 4.10 Max 8.47 33 0.0236 0.77 10 16.2 0.34 2 1.0119 7.83 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper QB ALA 43 - QE PHE 47 5.50 20 0.31 0.38 +++++++++++*++++++++ peak 1988 Upper H LEU 45 - HG LEU 45 3.62 14 0.19 0.31 ++ ++*++ ++++ +++ peak 686 Upper QD PHE 47 - H GLN 391 5.20 19 0.31 0.51 ++++++ ++++++++++++* peak 97 Upper QE PHE 47 - QQD LEU 62 5.44 10 0.19 0.25 ++ ++++ +*+ + peak 2310 Upper HZ PHE 47 - HA GLN 391 4.92 15 0.25 0.40 + ++ + +*+++ + +++++ peak 87 Upper QD TYR 52 - HG2 PRO 397 3.96 20 0.45 0.48 ++++++*+++++++++++++ peak 243 Upper QE TYR 52 - QB ALA 395 4.70 20 0.35 0.39 +++++++++++++++++++* peak 234 Upper QE TYR 52 - QG PRO 397 3.52 19 0.25 0.32 +++++++++++*+++++ ++ peak 231 Upper QD1 LEU 62 - H LEU 65 5.50 20 0.51 0.66 ++++++++++++++++++*+ peak 2306 Upper H GLU 67 - QD2 LEU 68 5.09 10 0.21 0.31 ++ + ++ + ++ *+ peak 956 Upper QG ARG 70 - H ARG 74 3.61 7 0.14 0.27 ++ + + +*+ peak 997 Upper H TRP 72 - QD2 LEU 73 5.50 9 0.18 0.38 +++ + + *++ + peak 1341 Upper HD1 TRP 72 - QD1 LEU 73 4.73 19 0.59 0.75 +++++++++++++++*+ ++ peak 226 Upper QD1 LEU 73 - H MET 83 5.50 15 0.27 0.43 *++++++++ ++++ ++ peak 1421 Upper QD2 LEU 73 - HG LEU 387 4.59 6 0.09 0.25 + ++ + *+ peak 8184 Upper H ARG 78 - QG MET 83 5.11 6 0.13 0.43 + + + ++* peak 1022 Upper HA MET 83 - QE MET 83 4.23 13 0.18 0.30 + *+ +++ +++ + ++ + peak 8130 Upper H LEU 86 - HG LEU 86 4.00 7 0.10 0.30 ++ * + + ++ peak 3075 Upper H LEU 87 - HG LEU 87 3.44 20 0.36 0.47 ++*+++++++++++++++++ peak 1109 Upper QQD LEU 87 - HA ARG 366 4.79 15 0.22 0.28 +++ ++++ ++++*+ ++ peak 8273 Upper QQD LEU 87 - HZ2 TRP 372 4.12 6 0.17 0.24 + + * ++ + peak 8227 Upper QQG VAL 88 - HA CYS 369 4.54 6 0.10 0.26 + + ++ + * peak 3150 Upper H LEU 96 - HA GLN 101 5.44 12 0.20 0.25 ++ ++ +++*+ + ++ peak 462 Upper QB GLN 107 - H LEU 118 5.31 9 0.17 0.28 +++ +* + + + + peak 3622 Upper HA LEU 122 - QD1 LEU 122 3.23 15 0.22 0.37 +++++ *+++ ++++ + + peak 565 VdW HD1 TYR 52 - HD3 PRO 397 2.00 7 0.10 0.30 ++++ * ++ VdW HD2 TYR 52 - HD3 PRO 397 2.00 13 0.18 0.29 *++ +++++++++ + VdW CA LEU 62 - CD2 LEU 62 3.00 19 0.21 0.24 ++++++++++*+++++++ + VdW CD1 TRP 72 - C TRP 72 3.10 9 0.20 0.34 ++ +++ ++*+ VdW CA LEU 122 - CD2 LEU 122 3.00 14 0.18 0.22 +++ + ++ +++++* ++ VdW SG CYS 369 - C CYS 369 3.10 8 0.14 0.29 ++ + + +++* Angle PHI ALA 63 -76.00 -56.00 8 4.88 6.20 ++ ++ ++ *+ 25 violated distance constraints. 1 violated angle constraint. RMSDs for residues 40..120: Average backbone RMSD to mean : 0.46 +/- 0.18 A (0.24..0.90 A; 20 structures) Average heavy atom RMSD to mean : 0.91 +/- 0.10 A (0.75..1.15 A; 20 structures)