Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 9.67 37 0.0231 0.47 4 16.5 0.30 2 1.0438 5.59 2 10.05 33 0.0232 0.49 6 15.6 0.39 1 0.9969 5.78 3 10.12 37 0.0241 0.49 6 15.8 0.30 1 0.8597 5.29 4 10.35 39 0.0244 0.46 5 17.4 0.26 1 0.8792 5.83 5 10.48 38 0.0250 0.56 4 16.7 0.23 2 1.0492 6.10 6 10.59 38 0.0232 0.47 6 17.0 0.48 2 1.0023 5.39 7 10.64 32 0.0238 0.64 6 17.6 0.48 0 0.8807 4.71 8 10.66 35 0.0244 0.56 4 16.8 0.28 3 1.1584 7.36 9 10.72 31 0.0247 0.58 5 17.5 0.28 5 1.2127 7.45 10 10.75 38 0.0251 0.52 3 16.5 0.24 1 0.9497 5.79 11 10.79 32 0.0231 0.57 6 17.2 0.30 3 1.0615 7.40 12 10.81 35 0.0235 0.47 8 17.2 0.28 1 0.9058 5.47 13 10.85 38 0.0238 0.55 6 17.5 0.24 2 1.1014 5.38 14 10.88 32 0.0239 0.50 7 17.8 0.35 1 0.9686 5.44 15 10.91 40 0.0244 0.45 6 17.8 0.30 2 0.9568 5.22 16 11.23 35 0.0241 0.56 8 19.0 0.33 1 0.9923 5.89 17 11.25 33 0.0239 0.63 9 19.8 0.30 2 1.0154 6.09 18 11.29 29 0.0239 0.56 8 18.8 0.30 1 1.0384 6.09 19 11.34 38 0.0249 0.54 5 18.4 0.40 2 0.9513 5.71 20 11.37 36 0.0258 0.58 4 18.1 0.22 2 1.1556 7.50 Ave 10.74 35 0.0241 0.53 6 17.5 0.31 2 1.0090 5.98 +/- 0.44 3 0.0007 0.05 2 1.0 0.07 1 0.0944 0.80 Min 9.67 29 0.0231 0.45 3 15.6 0.22 0 0.8597 4.71 Max 11.37 40 0.0258 0.64 9 19.8 0.48 5 1.2127 7.50 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H LEU 45 - HG LEU 45 3.62 8 0.13 0.24 + + *+ ++ + + peak 686 Upper QD PHE 47 - H GLN 391 5.20 20 0.34 0.45 ++++++++++++*+++++++ peak 97 Upper HA PHE 50 - HB2 HIS 51 5.28 16 0.28 0.35 ++ +*++++ + +++ ++++ peak 2041 Upper QE PHE 50 - H LEU 62 5.17 11 0.22 0.28 ++++*+ + + + + + peak 78 Upper QD TYR 52 - HG2 PRO 397 3.96 20 0.33 0.39 +++++++++++*++++++++ peak 243 Upper QE TYR 52 - QG PRO 397 3.52 16 0.23 0.28 +++*+++++ +++ ++ ++ peak 231 Upper QB GLU 53 - QB ALA 61 4.54 14 0.21 0.31 + +++++ + +++*++ + peak 8142 Upper QG GLU 53 - QB ALA 55 3.99 20 0.27 0.57 ++++++++++*+++++++++ peak 1710 Upper HB THR 56 - HG3 GLU 60 4.93 16 0.21 0.28 ++++ +++*++++ ++++ peak 2105 Upper H GLU 60 - QG GLU 60 3.73 15 0.22 0.28 +++++++ + ++++ +*+ peak 860 Upper H LEU 62 - HB3 LEU 65 5.50 19 0.27 0.41 +++++++* +++++++++++ peak 4222 Upper HG LEU 62 - H ALA 63 4.10 20 0.33 0.38 +++++++++++++++*++++ peak 1399 Upper HA ALA 63 - H GLU 67 4.15 19 0.32 0.48 +++++++++ +++*++++++ peak 214 Upper HG2 GLN 64 - H LEU 65 4.98 15 0.22 0.34 ++++ +++++*+++++ peak 939 Upper HA CYS 69 - H ARG 74 5.50 8 0.19 0.33 +++ + + + *+ peak 4237 Upper H TRP 72 - QD1 LEU 73 5.50 18 0.28 0.38 +++++++*+++++++ +++ peak 283 Upper H TRP 72 - QD2 LEU 73 5.50 8 0.14 0.28 + ++ + ++* + peak 1341 Upper QD1 LEU 73 - QE MET 83 4.25 11 0.16 0.31 +*+ ++++++ + + peak 4258 Upper QQD LEU 73 - QE MET 83 3.37 14 0.25 0.49 +* ++ +++++ +++ ++ peak 4258 Upper H ARG 78 - QG MET 83 5.11 20 0.41 0.64 ++++++*+++++++++++++ peak 1022 Upper H MET 83 - HG2 MET 83 3.73 9 0.14 0.30 ++ + *++ + + + peak 1068 Upper HA MET 83 - QE MET 83 3.96 8 0.15 0.39 ++ *+ + + ++ peak 4334 Upper HA MET 83 - QD1 LEU 373 5.25 7 0.18 0.40 +++ *+++ peak 4113 Upper QB LEU 84 - QD1 LEU 373 4.97 8 0.16 0.35 + ++ +++* + peak 2939 Upper QQD LEU 84 - H LEU 87 4.86 15 0.20 0.37 ++++ ++ ++++++ *++ peak 8320 Upper QQD LEU 84 - HG LEU 373 2.88 17 0.35 0.56 +++++ ++++++++* +++ peak 8349 Upper H LEU 87 - HG LEU 87 3.44 11 0.25 0.47 ++ ++*++ ++ ++ peak 1109 Upper H PHE 92 - HA LEU 93 4.84 20 0.42 0.58 +++++++++++++++++++* peak 428 Upper QD2 LEU 96 - HB3 GLN 101 5.50 19 0.26 0.31 +++ ++++++++++++++*+ peak 4418 Upper HA GLU 99 - H ALA 102 3.58 20 0.36 0.38 +*++++++++++++++++++ peak 484 Upper HA ARG 103 - QQG VAL 104 4.43 8 0.20 0.25 ++ ++ * + ++ peak 3578 Upper HB VAL 104 - H GLN 105 3.66 20 0.33 0.37 +*++++++++++++++++++ peak 1444 Upper QQG VAL 104 - QG ARG 108 4.39 9 0.19 0.46 + + ++* +++ + peak 4452 Upper QQG VAL 104 - QD ARG 108 3.43 6 0.13 0.35 + + + + + * peak 4457 Upper QB GLN 107 - H LEU 118 5.31 20 0.35 0.49 +*++++++++++++++++++ peak 3622 Upper H GLY 110 - QG GLU 114 4.72 9 0.18 0.24 + + + ++ *++ + peak 1253 Upper QG PRO 112 - HG LEU 362 4.59 6 0.11 0.46 +*++ + + peak 3779 Upper HA LEU 118 - QQD LEU 118 3.04 10 0.12 0.26 + ++ + + ++*+ + peak 4488 Upper HA LEU 122 - QD1 LEU 122 3.23 20 0.29 0.35 +++++++++++*++++++++ peak 565 VdW HD1 TYR 52 - HD3 PRO 397 2.00 8 0.12 0.24 + + ++ * ++ + VdW HD2 TYR 52 - HD3 PRO 397 2.00 7 0.10 0.25 +++ + + + * VdW HA PRO 75 - CE MET 83 2.60 8 0.17 0.25 + *++ + ++ + VdW HA ARG 108 - CD PRO 109 2.60 6 0.12 0.28 ++ *+++ VdW CA LEU 122 - CD2 LEU 122 3.00 9 0.20 0.22 + +++ + ++ +* VdW SG CYS 369 - C CYS 369 3.10 15 0.22 0.30 ++++++++ ++ ++++* VdW CD1 TRP 372 - C TRP 372 3.10 9 0.16 0.24 + ++*++ ++ + VdW O LEU 373 - C ARG 374 2.80 6 0.16 0.48 +* + +++ VdW HA ARG 408 - CD PRO 409 2.60 6 0.11 0.28 +* ++++ Angle PHI GLU 99 -76.00 -56.00 18 5.51 6.09 ++++++ ++++++ ++*+++ 39 violated distance constraints. 1 violated angle constraint. RMSDs for residues 40..120: Average backbone RMSD to mean : 0.46 +/- 0.12 A (0.24..0.71 A; 20 structures) Average heavy atom RMSD to mean : 0.88 +/- 0.08 A (0.74..1.01 A; 20 structures)