Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 10.16 29 0.0244 0.65 5 16.3 0.24 1 1.0267 5.58 2 11.09 30 0.0253 0.79 9 17.3 0.28 1 0.9226 5.71 3 11.54 35 0.0271 1.01 7 17.1 0.36 0 0.9251 4.68 4 11.59 34 0.0255 0.82 5 16.8 0.31 1 0.9879 5.40 5 11.65 31 0.0263 0.64 8 18.1 0.24 1 1.0315 5.02 6 11.71 36 0.0247 0.72 9 16.0 0.29 1 1.1017 6.44 7 11.99 29 0.0254 0.72 11 16.8 0.36 4 1.1377 6.29 8 12.09 34 0.0261 0.74 4 17.0 0.39 1 1.0900 6.56 9 12.12 39 0.0262 0.67 8 18.1 0.26 0 1.0021 4.98 10 12.21 39 0.0272 0.86 7 19.1 0.29 0 0.9439 4.24 11 12.24 38 0.0277 0.85 4 17.9 0.24 1 1.0349 8.16 12 12.25 42 0.0280 0.81 10 18.4 0.33 0 0.9865 4.85 13 12.27 38 0.0264 0.66 9 18.4 0.26 4 1.0778 6.47 14 12.27 38 0.0262 0.79 7 17.8 0.33 0 0.9383 4.76 15 12.31 33 0.0259 0.63 9 18.5 0.46 3 1.1496 6.27 16 12.41 37 0.0272 0.64 10 17.7 0.27 0 0.9417 4.59 17 12.42 35 0.0259 0.78 8 16.8 0.25 1 1.0912 5.56 18 12.50 34 0.0280 0.83 7 18.3 0.32 0 0.9172 4.42 19 12.56 36 0.0273 0.66 7 18.1 0.33 1 1.0799 5.38 20 12.71 39 0.0274 0.74 8 18.4 0.32 1 1.0778 7.48 Ave 12.00 35 0.0264 0.75 8 17.6 0.31 1 1.0232 5.64 +/- 0.58 4 0.0010 0.09 2 0.8 0.06 1 0.0734 1.01 Min 10.16 29 0.0244 0.63 4 16.0 0.24 0 0.9172 4.24 Max 12.71 42 0.0280 1.01 11 19.1 0.46 4 1.1496 8.16 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 0.29 0.36 ++*+++++++++++++++++ peak 97 Upper HA PHE 50 - HB2 HIS 51 5.28 15 0.27 0.36 + ++ +++ + +++++*++ peak 2041 Upper QE PHE 50 - H LEU 62 5.17 9 0.19 0.29 + ++++ +++ * 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 7 0.19 0.26 ++ + + + + * peak 231 Upper QB GLU 53 - QB ALA 61 4.54 14 0.22 0.28 ++++*++ + +++ + ++ peak 8142 Upper QG GLU 53 - QB ALA 55 3.99 17 0.24 0.35 ++++++ ++++ +++++*+ peak 1710 Upper HB THR 56 - HG3 GLU 60 4.93 16 0.20 0.26 ++++ + +++++++++ +* peak 2105 Upper H GLU 60 - QG GLU 60 3.73 20 0.23 0.31 ++++*+++++++++++++++ peak 860 Upper HG2 GLU 60 - H GLN 64 5.50 6 0.17 0.31 + ++ + + * peak 2244 Upper H LEU 62 - HB3 LEU 65 5.50 20 0.29 0.42 ++++*+++++++++++++++ peak 4222 Upper HG LEU 62 - H ALA 63 4.10 13 0.22 0.26 *++ + +++++ + + ++ peak 1399 Upper QD1 LEU 62 - H LEU 65 5.50 20 0.54 0.62 +++++++++++++++++*++ peak 2306 Upper HA ALA 63 - H GLU 67 4.15 19 0.27 0.38 ++++ +*+++++++++++++ peak 214 Upper HG2 GLN 64 - H LEU 65 4.98 13 0.22 0.34 ++++ + ++ ++++ *+ peak 939 Upper HA GLU 67 - HD3 ARG 70 5.23 9 0.13 0.25 +++ * + + ++ + peak 2591 Upper HA CYS 69 - H ARG 74 5.50 15 0.23 0.31 + + ++++*+ +++++ ++ peak 4237 Upper QG ARG 70 - H ARG 74 3.60 8 0.18 0.28 ++ ++ + + * + peak 997 Upper H TRP 72 - QD1 LEU 73 5.50 6 0.17 0.44 ++ ++*+ peak 283 Upper HD1 TRP 72 - QD1 LEU 73 4.67 20 0.74 1.01 ++*+++++++++++++++++ peak 226 Upper HE3 TRP 72 - QD2 LEU 387 4.67 8 0.14 0.25 ++ +* + + ++ peak 208 Upper H LEU 73 - HD2 PRO 75 5.50 6 0.17 0.31 ++ * ++ + peak 2707 Upper QQD LEU 73 - QE MET 83 3.37 10 0.20 0.49 +*++ ++ ++ + + peak 4258 Upper QD1 LEU 73 - QE MET 83 4.25 13 0.23 0.36 + ++++ + + +++ +*+ peak 4258 Upper QQD LEU 73 - QB LEU 84 4.93 20 0.58 0.74 +++++++++++*++++++++ peak 2939 Upper H GLU 76 - QB LYS 380 4.23 7 0.14 0.30 + ++ +* ++ peak 1014 Upper H ARG 78 - QG MET 83 5.11 19 0.43 0.66 + ++++++++++++++++*+ peak 1022 Upper QG LYS 80 - QE MET 83 3.94 7 0.17 0.39 + *+ ++++ peak 8123 Upper H MET 83 - HG2 MET 83 3.73 8 0.15 0.31 * ++ + + + ++ peak 1068 Upper HA MET 83 - QD1 LEU 373 5.25 16 0.27 0.39 ++++++ ++*+++ ++ ++ peak 4113 Upper QB LEU 84 - H ARG 370 5.01 6 0.15 0.35 + *++ ++ peak 8249 Upper QQD LEU 84 - HG LEU 373 2.88 17 0.37 0.56 ++++++ +++++++ *+ ++ peak 8349 Upper H LEU 87 - HG LEU 87 3.44 14 0.25 0.48 + + + +++ ++++*+ ++ peak 1109 Upper H LEU 87 - QD1 LEU 87 4.08 8 0.20 0.24 + + + + + + *+ peak 1104 Upper QQD LEU 87 - HG LEU 373 3.48 17 0.24 0.42 + +++++++++ ++*+++ + peak 8229 Upper H PHE 92 - HA LEU 93 4.84 20 0.42 0.53 +++++++*++++++++++++ peak 428 Upper QD2 LEU 96 - HB3 GLN 101 5.50 20 0.25 0.32 ++++++++++*+++++++++ peak 4418 Upper HA GLU 99 - H ALA 102 3.58 20 0.37 0.39 +++++++++++*++++++++ peak 484 Upper H GLN 101 - HE22 GLN 101 5.50 13 0.21 0.24 ++ + ++ + *++++++ peak 482 Upper H VAL 104 - HB VAL 104 3.22 8 0.16 0.39 + + ++ + + + * peak 728 Upper HB VAL 104 - H GLN 105 3.66 9 0.12 0.27 + + + + * + ++ + peak 1444 Upper H LEU 122 - HG LEU 122 3.22 6 0.10 0.26 + + ++ + * peak 1324 Upper HA LEU 122 - QD1 LEU 122 3.23 11 0.15 0.30 ++++ ++ +++ + * peak 565 VdW CA LEU 62 - CD2 LEU 62 3.00 20 0.22 0.23 ++++++++++*+++++++++ VdW CD1 TRP 72 - C TRP 72 3.10 19 0.26 0.36 ++*+++++++ +++++++++ VdW HA PRO 75 - CE MET 83 2.60 11 0.18 0.26 + +++ + *++++ + VdW CA LEU 122 - CD2 LEU 122 3.00 18 0.21 0.23 +++++++++*++++++++ VdW SG CYS 369 - C CYS 369 3.10 10 0.15 0.30 + ++ ++++ *++ VdW CD1 TRP 372 - C TRP 372 3.10 10 0.18 0.27 +++ ++ +* + + + VdW O LEU 373 - C ARG 374 2.80 6 0.18 0.46 + + ++ + * Angle PHI GLU 76 -78.00 -58.00 6 4.14 6.56 + ++ * + + 43 violated distance constraints. 1 violated angle constraint. RMSDs for residues 40..120: Average backbone RMSD to mean : 0.45 +/- 0.21 A (0.23..1.13 A; 20 structures) Average heavy atom RMSD to mean : 0.88 +/- 0.14 A (0.68..1.34 A; 20 structures)