Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 9.91 18 0.0072 0.22 16 21.6 0.36 16 2.8368 16.66 2 10.24 22 0.0082 0.27 19 23.2 0.36 16 2.7307 15.92 3 10.30 31 0.0086 0.27 17 22.0 0.36 16 2.7083 16.11 4 10.34 22 0.0072 0.23 20 23.2 0.36 19 2.9054 16.15 5 10.36 24 0.0078 0.23 18 22.0 0.36 18 2.7640 16.56 6 10.46 26 0.0077 0.22 20 21.9 0.36 20 2.8897 16.36 7 10.60 25 0.0092 0.52 17 21.0 0.36 17 2.7691 16.46 8 10.60 28 0.0082 0.23 16 22.2 0.36 18 2.8642 16.88 9 10.84 27 0.0090 0.28 18 23.0 0.36 18 2.8737 16.52 10 10.88 24 0.0095 0.51 14 21.2 0.36 17 2.9203 16.76 11 10.99 25 0.0080 0.24 19 22.4 0.36 16 2.8844 16.12 12 11.04 27 0.0087 0.36 17 23.6 0.36 17 2.8941 16.94 13 11.10 31 0.0082 0.22 19 24.6 0.35 18 2.9701 16.32 14 11.16 27 0.0085 0.29 18 23.7 0.36 17 2.9509 17.26 15 11.24 36 0.0106 0.39 24 25.4 0.33 16 2.7125 15.64 16 11.28 38 0.0095 0.32 16 25.4 0.35 18 2.9834 17.34 17 11.28 39 0.0093 0.31 17 24.5 0.36 20 2.9992 17.10 18 11.31 30 0.0080 0.21 18 24.6 0.35 20 2.9696 15.11 19 11.41 35 0.0111 0.51 17 22.3 0.36 17 2.8164 15.91 20 11.42 28 0.0092 0.26 16 23.2 0.36 17 2.9311 17.18 Ave 10.84 28 0.0087 0.30 18 23.1 0.36 18 2.8687 16.46 +/- 0.44 5 0.0010 0.10 2 1.3 0.01 1 0.0896 0.56 Min 9.91 18 0.0072 0.21 14 21.0 0.33 16 2.7083 15.11 Max 11.42 39 0.0111 0.52 24 25.4 0.36 20 2.9992 17.34 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper QD PHE 47 - HG LEU 65 4.76 17 0.11 0.14 ++++* ++++++++++++ peak 305 Upper QE PHE 47 - HG LEU 68 5.50 20 0.19 0.23 ++++++++++++++*+++++ peak 2527 Upper HA GLN 59 - QD1 LEU 62 4.98 7 0.09 0.15 + * + + + ++ peak 2290 Upper QD1 LEU 62 - H ALA 115 5.50 20 0.17 0.20 +++++++++++++++*++++ peak 1288 Upper QD2 LEU 62 - HG3 PRO 112 5.50 20 0.19 0.24 ++++++++*+++++++++++ peak 3749 Upper H GLN 64 - QD2 LEU 65 5.50 17 0.12 0.15 +* +++++++ ++++++++ peak 2407 Upper HA LEU 65 - QD1 LEU 65 3.74 20 0.13 0.14 ++++++++++++*+++++++ peak 167 Upper H LEU 96 - HA GLN 101 5.50 8 0.10 0.14 +*+ + ++ ++ peak 3521 Upper QD1 LEU 96 - HG12 ILE 100 5.50 8 0.10 0.14 + * ++ + ++ + peak 3470 Upper QD2 LEU 96 - HB3 GLN 101 5.50 17 0.13 0.15 + +++++++++++*+ +++ peak 4064 Upper HB VAL 119 - H GLY 121 5.50 7 0.06 0.18 + + + +* + + peak 1317 Upper H ARG 123 - QG ARG 123 3.57 15 0.11 0.22 +++++++ ++++ + + +* peak 1301 Upper QD PHE 347 - HG LEU 365 4.76 15 0.10 0.12 ++++++++ +*+++++ peak 305 Upper QE PHE 347 - HG LEU 368 5.50 20 0.21 0.25 ++++++++++++++++++*+ peak 2527 Upper HA PHE 350 - HB3 HIS 351 5.50 7 0.05 0.15 * +++ + ++ peak 2038 Upper HA GLN 359 - QD1 LEU 362 4.98 6 0.08 0.14 + + * + ++ peak 2290 Upper QD1 LEU 362 - H ALA 415 5.50 20 0.17 0.23 ++++++++++++++++*+++ peak 1288 Upper QD2 LEU 362 - HG3 PRO 412 5.50 20 0.20 0.24 ++++++++*+++++++++++ peak 3749 Upper H GLN 364 - QD2 LEU 365 5.50 20 0.12 0.15 ++++++++*+++++++++++ peak 2407 Upper HA LEU 365 - QD1 LEU 365 3.74 20 0.13 0.14 +++++++++++++++++*++ peak 167 Upper H LEU 389 - HG2 PRO 412 5.50 7 0.09 0.14 + +++ +*+ peak 3813 Upper H LEU 396 - HA GLN 401 5.50 13 0.10 0.13 +*+ ++ + +++ ++++ peak 3521 Upper QD1 LEU 396 - HG12 ILE 400 5.50 9 0.10 0.11 + +++ ++++* peak 3470 Upper QD2 LEU 396 - HB3 GLN 401 5.50 18 0.13 0.15 ++++++++++++++++ *+ peak 4064 Upper HB VAL 419 - H GLY 421 5.50 7 0.06 0.18 + + +* ++ + peak 1317 Upper H ARG 423 - QG ARG 423 3.57 14 0.11 0.22 +++++++ ++++ + +* peak 1301 VdW CG TRP 72 - C TRP 72 2.90 20 0.25 0.25 ++++++++++++++++++*+ VdW HA ARG 74 - CD PRO 75 2.60 20 0.23 0.24 ++++++++++++++++++*+ VdW C ARG 74 - H GLU 76 2.45 18 0.22 0.30 +++++++++ +++++*+ ++ VdW O LEU 84 - HD21 LEU 87 2.30 7 0.10 0.31 +++ + +*+ VdW O LEU 84 - HD23 LEU 87 2.30 7 0.10 0.31 + +++ * + + VdW N LEU 87 - CD1 LEU 87 3.05 20 0.27 0.33 +*++++++++++++++++++ VdW H LEU 87 - CD1 LEU 87 2.55 20 0.35 0.36 ++++++*+++++++++++++ VdW H LEU 87 - HD21 LEU 87 1.95 7 0.08 0.25 +++ + ++* VdW H LEU 87 - HD23 LEU 87 1.95 8 0.09 0.23 + + +*+ + + + VdW CG1 VAL 88 - C VAL 88 2.90 6 0.19 0.22 + + + + + * VdW O PRO 97 - CB GLN 101 2.90 13 0.20 0.22 + +++++*++ + ++ + VdW CG TRP 372 - C TRP 372 2.90 20 0.25 0.25 ++++++++++++++++++*+ VdW HA ARG 374 - CD PRO 375 2.60 20 0.23 0.25 ++++++++++++++++++*+ VdW C ARG 374 - H GLU 376 2.45 18 0.22 0.30 +++++++++ +++++*+ ++ VdW O LEU 384 - HD23 LEU 387 2.30 7 0.10 0.31 * +++ + + + VdW N LEU 387 - CD1 LEU 387 3.05 20 0.29 0.32 ++*+++++++++++++++++ VdW H LEU 387 - CD1 LEU 387 2.55 20 0.35 0.36 ++++++++*+++++++++++ VdW H LEU 387 - HD21 LEU 387 1.95 7 0.08 0.26 +++ + +*+ VdW H LEU 387 - HD22 LEU 387 1.95 6 0.07 0.27 +* + + ++ VdW H LEU 387 - HD23 LEU 387 1.95 7 0.08 0.26 * +++ + + + VdW O PRO 397 - CB GLN 401 2.90 12 0.20 0.23 + ++++++*+ ++ + Angle PSI SER 79 155.00 175.00 18 6.28 8.66 +++++++++ +++++++* + Angle PHI LYS 80 -69.00 -49.00 19 6.22 6.61 +++++++++*+++++ ++++ Angle PSI LEU 84 -52.00 -32.00 20 7.51 9.91 ++++++++++++*+++++++ Angle PSI GLU 85 -54.00 -34.00 20 10.79 11.74 ++++++++++++*+++++++ Angle PSI LEU 86 -51.00 -31.00 20 15.35 16.36 +++++*++++++++++++++ Angle PHI LEU 87 -77.00 -57.00 20 16.30 17.34 +++++++++++++++*++++ Angle PSI LEU 87 -51.00 -31.00 19 7.87 9.27 + +++*++++++++++++++ Angle PSI PRO 97 132.20 154.90 20 12.47 13.22 ++++++++++++++*+++++ Angle PHI ILE 100 -73.00 -53.00 13 5.11 5.88 + +++++++ ++ ++ * Angle PSI SER 379 155.00 175.00 17 6.13 8.57 ++++++ ++ +++++++* + Angle PHI LYS 380 -69.00 -49.00 19 6.28 6.70 +++++++++*+++++ ++++ Angle PSI LEU 384 -52.00 -32.00 20 7.12 9.07 +++++++++++++++++*++ Angle PSI GLU 385 -54.00 -34.00 20 10.44 11.68 ++++++++++*+++++++++ Angle PSI LEU 386 -51.00 -31.00 20 15.03 16.32 ++++++++++++*+++++++ Angle PHI LEU 387 -77.00 -57.00 20 16.08 17.13 +++++++++++++++*++++ Angle PSI LEU 387 -51.00 -31.00 19 7.08 8.84 ++++++++++*+++++++ + Angle PSI PRO 397 132.20 154.90 20 12.45 13.17 ++++++++++++++*+++++ Angle PHI ILE 400 -73.00 -53.00 7 5.02 5.73 ++ ++ + *+ 26 violated distance constraints. 18 violated angle constraints. RMSDs for residues 40..122: Average backbone RMSD to mean : 0.17 +/- 0.04 A (0.12..0.25 A; 20 structures) Average heavy atom RMSD to mean : 0.58 +/- 0.04 A (0.48..0.64 A; 20 structures)