Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 11.31 41 0.0269 0.76 7 17.0 0.24 2 0.9999 5.36 2 11.34 38 0.0263 0.75 5 16.8 0.24 0 0.9497 4.43 3 11.60 43 0.0269 0.76 8 17.4 0.29 0 1.0379 4.72 4 11.69 35 0.0258 0.73 7 17.9 0.26 2 1.0532 6.11 5 11.75 35 0.0264 0.81 8 18.5 0.31 1 0.9795 5.59 6 11.80 41 0.0267 0.84 8 17.9 0.30 2 1.1040 5.72 7 11.82 38 0.0269 0.73 5 16.7 0.31 0 1.0653 4.84 8 12.12 37 0.0269 0.77 8 19.3 0.29 2 1.1051 5.57 9 12.24 43 0.0264 0.76 6 18.2 0.31 4 1.3278 7.36 10 12.42 40 0.0264 0.72 6 19.9 0.29 1 1.0269 5.80 11 12.44 39 0.0256 0.69 10 19.8 0.37 4 1.1977 5.79 12 12.46 31 0.0259 0.65 10 18.5 0.25 8 1.4109 7.42 13 12.53 41 0.0260 0.74 10 19.6 0.29 2 1.1103 5.55 14 12.54 36 0.0259 0.73 9 18.0 0.31 3 1.3032 7.73 15 12.58 41 0.0265 0.74 7 18.1 0.46 0 0.9949 4.72 16 12.63 41 0.0280 0.83 7 18.3 0.26 3 1.0222 5.69 17 12.78 39 0.0273 0.84 6 19.5 0.34 1 0.9019 5.45 18 12.84 38 0.0276 0.76 3 17.5 0.30 2 1.1807 6.47 19 12.85 37 0.0284 0.75 9 19.3 0.25 2 1.0435 5.36 20 12.93 34 0.0271 0.87 8 17.5 0.40 1 1.0259 6.35 Ave 12.23 38 0.0267 0.76 7 18.3 0.30 2 1.0920 5.80 +/- 0.50 3 0.0007 0.05 2 1.0 0.05 2 0.1284 0.88 Min 11.31 31 0.0256 0.65 3 16.7 0.24 0 0.9019 4.43 Max 12.93 43 0.0284 0.87 10 19.9 0.46 8 1.4109 7.73 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 8 0.15 0.30 ++ + + *+ ++ peak 4152 Upper H LEU 45 - HG LEU 45 3.62 9 0.17 0.27 ++ ++ + +* ++ peak 686 Upper QD PHE 47 - H GLN 391 5.20 20 0.29 0.35 ++++++++++++*+++++++ peak 97 Upper HA PHE 50 - HB2 HIS 51 5.28 18 0.30 0.36 ++++ ++ ++++++++++*+ peak 2041 Upper QE PHE 50 - H LEU 62 5.17 15 0.22 0.30 + ++ ++++++ + ++*+ + peak 78 Upper QD TYR 52 - HG2 PRO 397 3.96 20 0.36 0.42 +++++++++++++++++++* peak 243 Upper QE TYR 52 - QG PRO 397 3.52 10 0.20 0.27 + +++ * ++ + ++ peak 231 Upper QB GLU 53 - QB ALA 61 4.54 13 0.19 0.31 ++++++ + ++ + ++ * peak 8142 Upper QG GLU 53 - QB ALA 55 3.99 16 0.23 0.39 ++++++++++ + ++++* peak 1710 Upper HB THR 56 - HG3 GLU 60 4.93 15 0.21 0.27 +++ ++ ++++*++++ + peak 2105 Upper H GLU 60 - QG GLU 60 3.73 17 0.23 0.31 ++++++++ ++ + ++++*+ peak 860 Upper H LEU 62 - HB3 LEU 65 5.50 19 0.27 0.36 +++++++++++ ++++++*+ peak 4222 Upper HG LEU 62 - H ALA 63 4.10 15 0.22 0.30 +++++++ ++++ *+ ++ peak 1399 Upper QD1 LEU 62 - H LEU 65 5.50 20 0.55 0.65 +++++++++++++++++++* peak 2306 Upper HA ALA 63 - H GLU 67 4.15 19 0.31 0.52 +++++++++++++++++* + peak 214 Upper HG2 GLN 64 - H LEU 65 4.98 13 0.21 0.37 +++++++ +* + + + + peak 939 Upper HA GLU 67 - HD3 ARG 70 5.23 7 0.13 0.27 + ++ + + + * peak 2591 Upper HA CYS 69 - H ARG 74 5.50 11 0.21 0.37 + + ++ +++ + ++* peak 4237 Upper QG ARG 70 - H ARG 74 3.60 8 0.15 0.27 + ++ + + + *+ peak 997 Upper H TRP 72 - QD2 LEU 73 5.50 8 0.19 0.34 ++ ++ + +* + peak 1341 Upper HD1 TRP 72 - QD1 LEU 73 4.67 20 0.75 0.87 +++++++++++++++++++* peak 226 Upper HE3 TRP 72 - QD2 LEU 387 4.67 12 0.18 0.27 ++ + + +++ +*+++ peak 208 Upper H LEU 73 - HD2 PRO 75 5.50 8 0.14 0.31 +++ * +++ + peak 2707 Upper QD1 LEU 73 - QE MET 83 4.25 17 0.23 0.35 +++++ +*++ ++++ ++++ peak 4258 Upper QQD LEU 73 - QE MET 83 3.37 9 0.16 0.50 + + + +++ * ++ peak 4258 Upper QQD LEU 73 - QB LEU 84 4.93 20 0.62 0.76 *+++++++++++++++++++ peak 2939 Upper H GLU 76 - QB LYS 380 4.23 6 0.12 0.28 *+ +++ + peak 1014 Upper H ARG 78 - QG MET 83 5.11 20 0.47 0.59 ++*+++++++++++++++++ peak 1022 Upper H SER 79 - H MET 83 4.95 7 0.08 0.26 +++ + * + + peak 320 Upper QG LYS 80 - QE MET 83 3.94 9 0.20 0.42 +*+ + + +++ + peak 8123 Upper H MET 83 - HG2 MET 83 3.73 11 0.17 0.33 + ++ +++ +++* + peak 1068 Upper HA MET 83 - QD2 LEU 86 4.63 8 0.19 0.44 +++ + *+ + + peak 2975 Upper HA MET 83 - QD1 LEU 373 5.25 14 0.21 0.34 ++++ +++ +++ *+++ peak 4113 Upper QQD LEU 84 - H LEU 87 4.86 8 0.16 0.35 + + +*+ + + + peak 8320 Upper QQD LEU 84 - HG LEU 373 2.88 17 0.29 0.47 +++++++++ +++++++* peak 8349 Upper QQD LEU 84 - HA PRO 375 4.46 7 0.18 0.26 + +* + + ++ peak 3007 Upper H LEU 87 - HG LEU 87 3.44 15 0.28 0.49 ++ ++++++ * ++++++ peak 1109 Upper QQD LEU 87 - HG LEU 373 3.48 14 0.21 0.28 ++++ + + +*++++ ++ peak 8229 Upper H PHE 92 - HA LEU 93 4.84 20 0.42 0.53 +++++++++++++++*++++ peak 428 Upper H LEU 93 - HG LEU 93 4.23 7 0.12 0.25 + ++ + *+ + peak 3285 Upper QD2 LEU 96 - HB3 GLN 101 5.50 17 0.24 0.29 ++++ ++++ + +*++++++ peak 4418 Upper HA GLU 99 - H ALA 102 3.58 20 0.37 0.40 *+++++++++++++++++++ peak 484 Upper H GLN 101 - HE22 GLN 101 5.50 13 0.21 0.23 ++ + ++ + + *++++ + peak 482 Upper HA ARG 103 - QQG VAL 104 4.43 7 0.20 0.28 + + + *+ ++ peak 3578 Upper HB VAL 104 - H GLN 105 3.66 20 0.28 0.36 +++++++++*++++++++++ peak 1444 Upper QB GLN 107 - H LEU 118 5.31 6 0.18 0.39 + + +* + + peak 3622 Upper HG3 PRO 112 - QD2 LEU 362 5.50 6 0.13 0.22 *+ + + ++ peak 8268 Upper HA LEU 122 - QD1 LEU 122 3.23 14 0.20 0.33 * +++++++++++ ++ peak 565 VdW HD1 TYR 52 - HD3 PRO 397 2.00 6 0.10 0.23 ++ + *+ + VdW HD2 TYR 52 - HD3 PRO 397 2.00 7 0.10 0.24 + *+ ++ + + VdW CA LEU 62 - CD2 LEU 62 3.00 19 0.22 0.23 ++++++++*++++++++++ VdW CD1 TRP 72 - C TRP 72 3.10 16 0.24 0.31 + +++++ +++++* + +++ VdW HB3 LEU 73 - SD MET 83 2.80 6 0.08 0.24 ++* + + + VdW HA PRO 75 - CE MET 83 2.60 6 0.16 0.26 +* + ++ + VdW CG GLU 85 - C GLU 85 2.90 7 0.08 0.24 * + + +++ + VdW CA LEU 122 - CD2 LEU 122 3.00 15 0.20 0.24 +++++ + ++++++* ++ VdW SG CYS 369 - C CYS 369 3.10 15 0.22 0.30 +++ +++++++ ++++ * VdW CD1 TRP 372 - C TRP 372 3.10 6 0.15 0.28 + ++ * + + Angle PHI GLU 76 -78.00 -58.00 7 4.06 7.09 + +++* ++ Angle PHI GLU 99 -76.00 -56.00 8 4.94 5.89 + ++ +*+ + + 48 violated distance constraints. 10 violated van der Waals constraints. 2 violated angle constraints. RMSDs for residues 40..120: Average backbone RMSD to mean : 0.41 +/- 0.14 A (0.18..0.84 A; 20 structures) Average heavy atom RMSD to mean : 0.87 +/- 0.09 A (0.68..1.12 A; 20 structures)