Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 38.42 21 0.0306 1.35 49 52.4 0.52 26 3.7932 19.60 2 41.24 38 0.0358 1.44 49 53.2 0.49 27 3.6252 19.31 3 41.82 27 0.0316 1.29 57 56.4 0.51 30 3.8981 19.69 4 41.96 36 0.0369 1.43 47 51.9 0.50 29 3.5807 20.54 5 41.99 33 0.0363 1.38 52 53.3 0.43 34 3.8984 20.66 6 42.10 39 0.0353 1.46 46 52.1 0.54 32 3.7896 19.99 7 42.44 29 0.0338 1.38 55 56.5 0.51 24 3.7666 21.90 8 43.08 40 0.0374 1.45 52 52.8 0.48 26 3.4928 19.30 9 44.25 38 0.0352 1.52 52 53.3 0.51 28 4.1022 21.07 10 44.34 46 0.0366 1.45 57 56.4 0.54 30 3.8200 19.23 11 44.91 49 0.0385 1.43 54 53.2 0.56 31 4.0039 21.39 12 46.05 43 0.0392 1.63 48 52.0 0.49 30 3.8256 20.49 13 46.06 39 0.0361 1.39 58 58.9 0.48 33 3.7854 19.71 14 46.40 40 0.0368 1.51 58 56.4 0.51 28 4.1101 21.21 15 46.77 37 0.0372 1.48 58 55.8 0.52 33 3.9862 21.24 16 46.91 44 0.0399 1.47 49 53.1 0.56 32 4.0097 20.78 17 47.24 51 0.0391 1.46 48 53.3 0.52 28 3.8893 21.37 18 47.55 48 0.0410 1.46 48 52.3 0.46 31 3.7578 20.99 19 48.66 38 0.0387 1.40 53 57.9 0.58 28 3.7979 20.35 20 49.38 48 0.0390 1.42 67 56.6 0.56 27 3.7332 17.96 Ave 44.58 39 0.0367 1.44 53 54.4 0.51 29 3.8333 20.34 +/- 2.80 7 0.0026 0.07 5 2.1 0.04 3 0.1573 0.95 Min 38.42 21 0.0306 1.29 46 51.9 0.43 24 3.4928 17.96 Max 49.38 51 0.0410 1.63 67 58.9 0.58 34 4.1101 21.90 Cut 0.30 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper QB ALA 43 - HE1 TRP 72 5.50 20 0.51 0.56 ++++*+++++++++++++++ peak 258 Upper HA ARG 44 - HD1 TRP 72 5.50 9 0.29 0.35 + +++ + + ++* peak 1842 Upper QE PHE 50 - HG LEU 65 4.06 8 0.17 0.50 ++++ * + ++ peak 270 Upper H TYR 52 - HG LEU 96 5.22 6 0.33 0.99 * + + +++ peak 793 Upper HG2 PRO 58 - H GLY 121 4.45 8 0.18 0.45 + + +++ * + + peak 1317 HB VAL 119 - H GLY 121 Upper H GLN 59 - HG LEU 62 4.91 12 0.93 1.63 + + + + ++*+ +++ + peak 839 Upper H LEU 62 - HG LEU 62 3.15 12 0.44 0.77 + + + + ++++ ++* + peak 884 Upper HG LEU 62 - HG3 PRO 112 4.13 8 0.54 1.39 + + + + + *+ + peak 3779 Upper QD1 LEU 62 - HG2 PRO 112 5.50 8 0.18 0.42 + * +++ ++ + peak 3750 Upper QD1 LEU 62 - HG3 PRO 112 4.85 8 0.20 0.46 + * +++ ++ + peak 3748 Upper QD1 LEU 62 - H ALA 115 5.09 12 0.23 0.44 + + + * ++++ +++ + peak 1288 Upper H GLN 64 - HB3 LEU 65 5.50 13 0.30 0.35 ++ + + ++*+ +++++ peak 2390 Upper HB3 TRP 72 - H ARG 74 5.50 20 0.40 0.49 +++++++++++++++++*++ peak 993 Upper HE1 TRP 72 - QD1 LEU 86 5.50 9 0.25 0.59 +*+ +++ + ++ peak 260 Upper HZ2 TRP 72 - QD2 LEU 86 4.70 11 0.46 0.70 +++ *+++ + ++ + peak 193 Upper QD1 LEU 73 - QE MET 83 3.11 20 0.40 0.48 ++++++++*+++++++++++ peak 1635 Upper QD2 LEU 73 - HA LEU 86 5.50 8 0.31 0.47 + + * ++ + ++ peak 1785 Upper H GLU 76 - QD1 LEU 84 5.50 19 0.53 0.74 *++++++++++++++++++ peak 1008 Upper HA LEU 84 - HG LEU 87 4.53 8 0.27 0.37 +++ +*+ + + peak 3128 Upper H LEU 86 - HG LEU 86 3.52 20 0.57 0.73 ++++++++++++++*+++++ peak 3075 Upper QD2 LEU 87 - H GLU 90 5.50 12 0.32 0.44 ++++ +*+ ++ ++ + peak 3092 Upper HG LEU 96 - QG1 VAL 119 3.43 7 0.30 0.91 + * + +++ + peak 3952 Upper HA ALA 116 - HB VAL 119 4.23 6 0.12 0.39 + ++ + + * peak 3960 Upper H VAL 119 - HB VAL 119 3.19 7 0.14 0.42 * + +++ + + peak 1309 Upper QG2 VAL 119 - HG LEU 122 3.83 8 0.21 0.62 * + +++ + + + peak 3955 Upper QB ALA 343 - HE1 TRP 372 5.50 20 0.51 0.57 +++++++++++++++++*++ peak 258 Upper HA ARG 344 - HD1 TRP 372 5.50 8 0.29 0.41 ++ + + +++* peak 1842 Upper QE PHE 350 - HG LEU 365 4.06 7 0.15 0.45 ++* + + ++ peak 270 Upper H TYR 352 - HG LEU 396 5.22 7 0.38 0.93 + + *+++ + peak 793 Upper H GLN 359 - HG LEU 362 4.91 13 0.99 1.52 + + *+++++++++ + peak 839 Upper H LEU 362 - HG LEU 362 3.15 13 0.47 0.77 + + +++*++++++ + peak 884 Upper HG LEU 362 - HG3 PRO 412 4.13 7 0.47 1.40 + +++ ++ * peak 3779 Upper QD1 LEU 362 - HG3 PRO 412 4.85 8 0.20 0.43 + + *++ + ++ peak 3748 Upper QD1 LEU 362 - H ALA 415 5.09 13 0.26 0.49 + + *+++++++++ + peak 1288 Upper H GLN 364 - HB3 LEU 365 5.50 12 0.31 0.34 +++ +++ *+ + ++ + peak 2390 Upper HB3 TRP 372 - H ARG 374 5.50 20 0.40 0.50 +++++*++++++++++++++ peak 993 Upper HE1 TRP 372 - QD1 LEU 386 5.50 8 0.23 0.69 ++ + + +++* peak 260 Upper HZ2 TRP 372 - QD2 LEU 386 4.70 13 0.50 0.87 +++ ++ + +++++ +* peak 193 Upper QD1 LEU 373 - QE MET 383 3.11 20 0.41 0.50 +++++++++++++++++++* peak 1635 Upper QD2 LEU 373 - HA LEU 386 5.50 10 0.31 0.44 + + ++ * + +++ + peak 1785 Upper H GLU 376 - QD1 LEU 384 5.50 18 0.54 0.75 +++++++* ++++ ++++++ peak 1008 Upper HA LEU 384 - HG LEU 387 4.53 6 0.26 0.37 ++ + + * + peak 3128 Upper H LEU 386 - HG LEU 386 3.52 20 0.56 0.79 ++++++++++++++++++*+ peak 3075 Upper QD2 LEU 387 - H GLU 390 5.50 12 0.32 0.41 +++ ++ + ++++* + peak 3092 Upper H ALA 395 - QD1 LEU 396 5.13 6 0.10 0.36 + + * ++ + peak 1113 Upper H LEU 396 - HG LEU 396 3.38 6 0.32 1.09 + + * ++ + peak 1185 Upper QD2 LEU 396 - QD1 ILE 400 3.41 6 0.43 0.93 + + + +* + peak 3472 Upper QD2 LEU 396 - HB3 GLN 401 5.50 6 0.29 0.59 + + + *+ + peak 4064 Upper HA GLU 399 - QD1 ILE 400 5.40 6 0.13 0.34 + * + ++ + peak 2034 Upper HG LEU 418 - HA VAL 419 5.25 7 0.25 0.43 + + + ++ + * peak 3943 VdW N HIS 51 - CG HIS 51 2.85 16 0.17 0.21 +++++ +++++ +*++ ++ VdW CG2 THR 56 - C THR 56 2.90 7 0.19 0.21 ++ ++ + + * VdW HB2 PRO 58 - CB ALA 116 2.60 8 0.18 0.33 + + ++ + ++ * VdW O PRO 58 - CD2 LEU 62 2.90 7 0.13 0.28 + * ++ +++ VdW CD1 LEU 62 - HB2 PRO 112 2.60 9 0.19 0.31 * + ++++ ++ + VdW CD2 LEU 62 - HB2 PRO 112 2.60 8 0.13 0.33 + + + * + ++ + VdW CA LEU 65 - CD1 LEU 65 3.00 8 0.09 0.24 ++++ * + ++ VdW HA LEU 65 - CD1 LEU 65 2.60 8 0.14 0.38 ++++ * + ++ VdW CG GLU 67 - C GLU 67 2.90 20 0.24 0.24 ++++++++*+++++++++++ VdW CA LEU 68 - CD1 LEU 68 3.00 8 0.13 0.27 + + ++ * + + + VdW HA LEU 68 - CD1 LEU 68 2.60 11 0.25 0.50 +++ ++ + + * + ++ VdW CG TRP 72 - C TRP 72 2.90 20 0.25 0.25 +++*++++++++++++++++ VdW CD1 TRP 72 - C TRP 72 3.10 20 0.39 0.42 ++++++++++++++*+++++ VdW CZ3 TRP 72 - HG LEU 87 2.60 20 0.25 0.30 +++++++++++++++++++* VdW C ARG 74 - H GLU 76 2.45 20 0.35 0.38 +++++++*++++++++++++ VdW O LYS 80 - HB2 LEU 84 2.30 8 0.16 0.32 ++ + + ++ +* VdW O GLU 81 - CB GLU 85 2.90 10 0.17 0.30 + + +++ *++ + + VdW O MET 83 - CB LEU 86 2.90 9 0.18 0.32 +*+ +++ + ++ VdW O MET 83 - HB3 LEU 86 2.30 11 0.30 0.56 +++ ++++ + *+ + VdW O LEU 84 - HD21 LEU 87 2.30 7 0.17 0.51 *+ + + +++ VdW O LEU 84 - HD22 LEU 87 2.30 7 0.17 0.51 ++ + * +++ VdW O LEU 84 - HD23 LEU 87 2.30 6 0.14 0.51 + + + ++* VdW O LEU 84 - CG2 VAL 88 2.90 19 0.29 0.36 *+++++ +++++++++++++ VdW HA GLU 85 - HB VAL 88 2.00 16 0.22 0.31 +++ ++* ++++++++++ VdW HG LEU 86 - N LEU 87 2.45 11 0.17 0.36 +++ ++*+ + ++ + VdW N LEU 87 - CD1 LEU 87 3.05 10 0.19 0.27 ++++ *++ + ++ VdW H LEU 87 - CD1 LEU 87 2.55 17 0.28 0.39 + +++*+ +++++++++++ VdW H LEU 87 - HD22 LEU 87 1.95 6 0.09 0.32 *+ + +++ VdW CD2 LEU 87 - N VAL 88 3.05 19 0.27 0.38 ++++++*+++++++++++ + VdW HD21 LEU 87 - N VAL 88 2.45 7 0.10 0.29 ++ + + ++* VdW HD22 LEU 87 - N VAL 88 2.45 6 0.07 0.28 + + * +++ VdW HD23 LEU 87 - N VAL 88 2.45 6 0.09 0.28 + * + +++ VdW HG2 PRO 97 - CG1 ILE 100 2.60 19 0.24 0.26 ++*++++++++++++ ++++ VdW H LEU 118 - CG LEU 118 2.55 11 0.21 0.30 + ++ + * ++ ++ ++ VdW H LEU 118 - HG LEU 118 1.95 8 0.17 0.24 + ++* ++ ++ VdW HA2 GLY 339 - CD PRO 340 2.60 6 0.20 0.25 +*+ + ++ VdW N HIS 351 - CG HIS 351 2.85 18 0.20 0.21 ++++++++++* ++++ +++ VdW CG2 THR 356 - C THR 356 2.90 7 0.19 0.22 + ++ ++ + * VdW HB2 PRO 358 - CB ALA 416 2.60 8 0.20 0.32 + * +++ ++ + VdW O PRO 358 - CD2 LEU 362 2.90 10 0.15 0.28 + + +++*++ + + VdW CD1 LEU 362 - HB2 PRO 412 2.60 10 0.20 0.32 * + +++ ++ ++ + VdW CD2 LEU 362 - HB2 PRO 412 2.60 7 0.11 0.33 + *++ ++ + VdW CA LEU 365 - CD1 LEU 365 3.00 7 0.08 0.23 +*+ + + ++ VdW HA LEU 365 - CD1 LEU 365 2.60 7 0.12 0.37 +++ * + ++ VdW CG GLU 367 - C GLU 367 2.90 20 0.24 0.24 +++++++++++++++*++++ VdW CA LEU 368 - CD1 LEU 368 3.00 8 0.12 0.27 + ++ ++ * + + VdW HA LEU 368 - CD1 LEU 368 2.60 10 0.23 0.50 + +* +++ + + + + VdW CG TRP 372 - C TRP 372 2.90 20 0.25 0.25 ++++++++++++++++++*+ VdW CD1 TRP 372 - C TRP 372 3.10 20 0.39 0.46 ++++++++++++++++++*+ VdW CZ3 TRP 372 - HG LEU 387 2.60 19 0.24 0.28 ++++++++++++++++*++ VdW C ARG 374 - H GLU 376 2.45 20 0.35 0.38 +++++++++++*++++++++ VdW O LYS 380 - N LEU 384 2.75 7 0.15 0.27 + + + * + ++ VdW O LYS 380 - HB2 LEU 384 2.30 11 0.19 0.39 + + +++ +++ ++ * VdW O GLU 381 - CB GLU 385 2.90 10 0.17 0.29 * + ++ +++ +++ VdW O MET 383 - CB LEU 386 2.90 8 0.16 0.36 ++ + + +++* VdW O MET 383 - HB3 LEU 386 2.30 12 0.29 0.56 +++ ++ + *++++ + VdW O LEU 384 - HD21 LEU 387 2.30 9 0.20 0.51 *+ ++ +++ ++ VdW O LEU 384 - HD23 LEU 387 2.30 7 0.16 0.51 + + +*+++ VdW O LEU 384 - CG2 VAL 388 2.90 19 0.29 0.34 +++++++++++++*++++ + VdW HA GLU 385 - HB VAL 388 2.00 15 0.20 0.26 ++++ ++ ++++++*+ + VdW HG LEU 386 - N LEU 387 2.45 12 0.18 0.35 ++* ++ + +++++ + VdW HG LEU 386 - CD1 LEU 387 2.60 8 0.13 0.29 + + ++ + ++ * VdW N LEU 387 - CD1 LEU 387 3.05 8 0.18 0.28 ++ + + +++* VdW H LEU 387 - CD1 LEU 387 2.55 14 0.24 0.35 + ++ +++*++++ +++ VdW H LEU 387 - HD21 LEU 387 1.95 7 0.12 0.44 ++ ++ + + * VdW H LEU 387 - HD23 LEU 387 1.95 7 0.09 0.31 + + +++*+ VdW CD2 LEU 387 - N VAL 388 3.05 19 0.25 0.31 ++*+++++++++++++++ + VdW HD22 LEU 387 - N VAL 388 2.45 7 0.09 0.26 + + ++++* VdW HD23 LEU 387 - N VAL 388 2.45 8 0.10 0.30 ++ ++ +++ * VdW HG2 PRO 397 - CG1 ILE 400 2.60 17 0.24 0.27 +++ ++++ ++++++++ *+ VdW CG2 ILE 400 - CD1 ILE 400 3.00 6 0.20 0.28 + * + ++ + VdW H LEU 418 - CG LEU 418 2.55 11 0.22 0.32 +++++ *+ + + + + VdW H LEU 418 - HG LEU 418 1.95 7 0.18 0.24 ++ +* + + + Angle PSI PRO 58 -41.00 -31.00 12 7.89 13.53 + + + + +*++ +++ + Angle PHI GLN 59 -77.00 -57.00 8 3.79 11.75 + + + + *+ + + Angle PHI GLN 64 -78.00 -58.00 15 5.86 8.36 ++++++*++ +++ +++ Angle PSI SER 79 155.00 175.00 14 6.07 9.12 +++ + ++++ ++++*+ Angle PSI GLU 81 -50.00 -30.00 20 11.23 13.57 +++++++++++++*++++++ Angle PHI GLN 82 -76.00 -56.00 16 10.30 17.13 +++ +++++++ ++++ +* Angle PHI MET 83 -75.00 -55.00 11 5.13 8.63 + + +++ *++ +++ Angle PSI LEU 84 -52.00 -32.00 17 7.21 11.05 + ++++* +++++++++++ Angle PSI GLU 85 -54.00 -34.00 20 12.90 17.76 *+++++++++++++++++++ Angle PSI LEU 86 -51.00 -31.00 19 9.66 12.55 ++++*+ +++++++++++++ Angle PHI LEU 87 -77.00 -57.00 20 18.34 21.90 ++++++*+++++++++++++ Angle PSI LEU 87 -51.00 -31.00 19 8.90 12.67 ++++++++*+++++++++ + Angle PHI VAL 88 -78.00 -58.00 6 3.93 7.73 + * + + ++ Angle PSI PRO 97 132.20 154.90 20 18.78 21.39 ++++++++++*+++++++++ Angle PSI PRO 98 -46.00 -28.00 15 6.26 9.69 +++ + +++++++*+++ Angle PHI GLU 99 -76.00 -56.00 20 9.57 11.19 +++++++++++++++*++++ Angle PHI ILE 100 -73.00 -53.00 20 6.87 8.08 ++++++++++++++++*+++ Angle PSI PRO 358 -41.00 -31.00 13 8.71 13.42 + + +++++*++++ + Angle PHI GLN 359 -77.00 -57.00 8 3.73 10.47 + + ++ +* + + Angle PHI GLN 364 -78.00 -58.00 12 5.69 9.50 + ++++++ + ++ +* Angle PSI SER 379 155.00 175.00 12 6.08 9.78 + + +++ +++ +++* Angle PSI GLU 381 -50.00 -30.00 20 10.53 12.89 ++++++++++++++++++*+ Angle PHI GLN 382 -76.00 -56.00 16 9.87 19.16 +++ +++ *+++ ++++ ++ Angle PHI MET 383 -75.00 -55.00 10 4.62 8.08 * + ++ +++ +++ Angle PSI LEU 384 -52.00 -32.00 17 7.08 9.78 + +++++++++ +++*+++ Angle PSI GLU 385 -54.00 -34.00 20 13.69 20.35 ++++++++++++++++++*+ Angle PSI LEU 386 -51.00 -31.00 19 9.16 12.69 +++++++++*++++++++ + Angle PHI LEU 387 -77.00 -57.00 20 18.30 20.16 ++++++*+++++++++++++ Angle PSI LEU 387 -51.00 -31.00 19 8.91 12.33 ++++++++++++++*+++ + Angle PSI PRO 397 132.20 154.90 20 18.91 21.24 ++++++++++++++*+++++ Angle PSI PRO 398 -46.00 -28.00 18 6.53 10.18 +++++ +*+++++++++++ Angle PHI GLU 399 -76.00 -56.00 20 9.60 11.69 ++++++++++++++*+++++ Angle PHI ILE 400 -73.00 -53.00 20 7.02 8.57 +++++++++++++++++*++ 50 violated distance constraints. 33 violated angle constraints. RMSDs for residues 40..122: Average backbone RMSD to mean : 0.24 +/- 0.04 A (0.17..0.32 A; 20 structures) Average heavy atom RMSD to mean : 0.65 +/- 0.05 A (0.57..0.74 A; 20 structures)