Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 105.48 6 0.0538 1.12 54 63.5 0.40 32 3.5995 21.53 2 108.62 7 0.0545 1.07 58 63.9 0.44 30 3.5635 21.03 3 109.47 9 0.0552 1.13 55 63.8 0.39 32 3.3181 19.67 4 109.57 7 0.0559 1.25 45 58.4 0.41 23 3.1748 19.50 5 112.51 8 0.0555 1.09 58 64.8 0.43 29 3.3925 18.80 6 112.63 9 0.0555 1.08 50 63.8 0.45 27 3.4789 20.91 7 113.55 10 0.0568 1.34 47 58.1 0.43 22 3.2515 20.80 8 114.13 5 0.0557 1.07 54 67.4 0.37 33 3.6126 19.77 9 114.85 10 0.0564 1.16 55 64.4 0.47 31 3.6312 20.63 10 115.15 10 0.0573 1.25 43 64.2 0.42 37 3.5941 21.00 11 115.26 8 0.0560 1.16 65 67.9 0.44 28 3.3880 19.95 12 116.74 12 0.0574 1.11 64 65.7 0.37 16 2.9617 18.34 13 117.33 10 0.0576 1.16 50 65.0 0.39 20 2.9141 18.44 14 117.67 6 0.0568 1.22 54 69.8 0.39 33 3.6483 20.20 15 117.79 9 0.0577 1.23 61 67.3 0.38 32 3.5775 21.42 16 118.02 9 0.0567 1.06 68 71.1 0.49 30 3.4796 18.85 17 118.22 8 0.0564 1.07 57 67.8 0.61 33 3.6982 21.73 18 119.26 12 0.0572 1.09 68 68.9 0.45 29 3.4329 20.03 19 119.33 13 0.0572 1.47 60 68.2 0.45 34 3.6158 16.37 20 119.83 10 0.0576 1.07 58 68.0 0.47 26 3.5921 20.23 Ave 114.77 9 0.0564 1.16 56 65.6 0.43 29 3.4462 19.96 +/- 3.93 2 0.0011 0.10 7 3.3 0.05 5 0.2176 1.28 Min 105.48 5 0.0538 1.06 43 58.1 0.37 16 2.9141 16.37 Max 119.83 13 0.0577 1.47 68 71.1 0.61 37 3.6982 21.73 Cut 0.90 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper QB GLN 59 - H LEU 62 3.64 7 0.78 0.99 +* ++++ + peak 3001 QB LEU 84 - HB VAL 88 Upper H LEU 62 - HG LEU 62 3.15 9 0.51 1.13 ++ + + *+ +++ peak 884 Upper H LEU 62 - HA ALA 63 4.23 15 0.96 1.11 ++ +++ +++*+ +++++ peak 876 Upper HA MET 83 - QD1 LEU 84 3.14 14 1.00 1.25 + +* + +++ ++++ + ++ peak 8316 Upper H LEU 87 - HA VAL 88 3.93 20 1.05 1.10 +++++++++*++++++++++ peak 376 Upper H LEU 362 - HA ALA 363 4.23 14 0.94 1.09 + + ++ +++*+ ++ +++ peak 876 Upper HA MET 383 - QD1 LEU 384 3.14 15 1.00 1.23 +++++ ++++ +++* ++ peak 8316 Upper H LEU 387 - HA VAL 388 3.93 20 1.06 1.13 ++++++++*+++++++++++ peak 376 Upper H LEU 418 - QG2 VAL 419 4.53 6 0.35 1.16 + + + *+ + peak 8191 VdW CB PRO 38 - H GLY 39 2.55 7 0.09 0.27 + ++ +*+ + VdW HB2 PHE 47 - HB3 LEU 68 2.00 6 0.13 0.29 * + + ++ + VdW HZ PHE 47 - HA VAL 388 2.00 7 0.17 0.38 + ++ ++ *+ VdW N HIS 51 - CG HIS 51 2.85 16 0.20 0.22 ++ + +++++++++++ * + VdW OG1 THR 56 - CB GLU 60 2.90 7 0.18 0.31 + + + ++ *+ VdW OG1 THR 56 - CD GLU 60 2.80 9 0.19 0.30 + + ++ +++ *+ VdW H GLN 64 - CG GLN 64 2.55 7 0.18 0.30 + + * ++++ VdW CD1 LEU 65 - HB2 PHE 392 2.60 6 0.14 0.34 + ++ + + * VdW CG GLU 67 - C GLU 67 2.90 14 0.17 0.24 +++++ + + ++ +++*+ VdW CA LEU 68 - CD1 LEU 68 3.00 11 0.14 0.26 + + + +*+++++ + VdW HA LEU 68 - CD1 LEU 68 2.60 9 0.19 0.47 + + ++ *+ ++ + VdW HA CYS 69 - HE3 TRP 72 2.00 11 0.17 0.32 +++ + + +* +++ + VdW SG CYS 69 - N ARG 70 3.25 7 0.15 0.38 + + + + *+ + VdW SG CYS 69 - HB3 LEU 384 2.80 6 0.13 0.29 + + + * + + VdW CD ARG 70 - C ARG 70 3.10 6 0.09 0.28 +++ ++ * VdW CG TRP 72 - C TRP 72 2.90 13 0.21 0.25 +++ ++ ++ ++ *++ + VdW CD1 TRP 72 - C TRP 72 3.10 11 0.20 0.28 ++ ++ +* + +++ + VdW CG GLU 76 - C GLU 76 2.90 17 0.20 0.24 ++++ +++++*+++++ + + VdW N LEU 84 - CD1 LEU 84 3.05 9 0.18 0.48 + + + ++ +*++ VdW HB3 LEU 84 - SG CYS 369 2.80 7 0.16 0.34 + +* + + + + VdW O LEU 84 - HG LEU 87 2.30 9 0.16 0.45 + ++ + *++++ VdW CA LEU 86 - CD2 LEU 86 3.00 6 0.14 0.25 + + +* + + VdW HA VAL 88 - HZ PHE 347 2.00 7 0.17 0.40 + +* + ++ + VdW HB2 LEU 89 - HD3 PRO 112 2.00 6 0.16 0.36 + + *+ ++ VdW HB2 PHE 92 - CD1 LEU 365 2.60 8 0.15 0.32 + +* ++ ++ + VdW CG PHE 92 - C PHE 92 2.90 15 0.21 0.24 +++ +++++ ++ ++* + + VdW O LEU 96 - NE2 GLN 101 2.75 7 0.09 0.26 ++ ++ * + + VdW O PRO 97 - HB2 GLN 101 2.30 7 0.17 0.44 ++ * + + ++ VdW H GLU 114 - CG GLU 114 2.55 10 0.19 0.41 +++*+ ++ +++ VdW H LEU 118 - CG LEU 118 2.55 16 0.22 0.35 +++++ ++ ++++++ ++* VdW H LEU 118 - HG LEU 118 1.95 7 0.17 0.26 + ++ ++ +* VdW CB PRO 338 - H GLY 339 2.55 7 0.09 0.26 * ++ +++ + VdW HB2 PHE 347 - HB3 LEU 368 2.00 6 0.11 0.32 + + * ++ + VdW N HIS 351 - CG HIS 351 2.85 15 0.18 0.22 ++ + +++++++ +*+ + + VdW OG1 THR 356 - CB GLU 360 2.90 7 0.16 0.26 + ++ + + *+ VdW OG1 THR 356 - CD GLU 360 2.80 7 0.19 0.29 + +++ ++ * VdW N GLN 364 - HG2 GLN 364 2.45 8 0.11 0.31 ++ +* + ++ + VdW H GLN 364 - CG GLN 364 2.55 8 0.17 0.28 + + ++ *+ ++ VdW CG GLU 367 - C GLU 367 2.90 14 0.16 0.24 +++++ + + +*+++++ VdW CA LEU 368 - CD1 LEU 368 3.00 8 0.11 0.26 +++ + *+ ++ VdW HA LEU 368 - CD1 LEU 368 2.60 9 0.16 0.42 +++ * + + ++ + VdW HA CYS 369 - HE3 TRP 372 2.00 10 0.18 0.33 + + + + ++ +*+ + VdW SG CYS 369 - N ARG 370 3.25 9 0.18 0.36 + + + + + +*+ + VdW CD ARG 370 - C ARG 370 3.10 6 0.09 0.25 ++* +++ VdW CG TRP 372 - C TRP 372 2.90 14 0.20 0.25 ++++++ * ++ + +++ + VdW CD1 TRP 372 - C TRP 372 3.10 14 0.21 0.28 +++ ++ +* + + ++++ + VdW CG GLU 376 - C GLU 376 2.90 18 0.20 0.23 +++++++++++++++*+ + VdW N LEU 384 - CD1 LEU 384 3.05 10 0.19 0.49 + + ++ ++*++ + VdW CA LEU 386 - CD2 LEU 386 3.00 7 0.13 0.24 + + + * + + + VdW CG1 VAL 388 - C VAL 388 2.90 8 0.15 0.27 + +* + ++ ++ VdW HB2 LEU 389 - HD3 PRO 412 2.00 8 0.20 0.32 + * ++++ ++ VdW CG PHE 392 - C PHE 392 2.90 13 0.20 0.24 +++ *+++ + ++ ++ + VdW HE2 PHE 392 - CB ALA 415 2.60 6 0.10 0.26 * + + ++ + VdW HB2 PRO 397 - HD2 PRO 398 2.00 6 0.17 0.24 ++ ++ + * VdW O PRO 397 - CB GLN 401 2.90 7 0.14 0.21 + * ++ +++ VdW O PRO 397 - HB2 GLN 401 2.30 11 0.24 0.61 +++ ++ + + ++* + VdW H GLU 414 - CG GLU 414 2.55 11 0.21 0.40 +++*+ + ++ +++ VdW H LEU 418 - CG LEU 418 2.55 16 0.23 0.33 +++++ + +++*++++++ VdW H LEU 418 - HG LEU 418 1.95 9 0.19 0.27 +++ + +*+ + + Angle PHI ALA 55 -80.00 -58.00 11 4.81 6.00 + +* + +++ ++ ++ Angle PHI GLN 59 -77.00 -57.00 8 3.47 7.97 + + + + *+ ++ Angle PSI VAL 77 -29.00 -5.00 18 6.52 10.58 ++++ ++++++ +*++++++ Angle PSI LYS 80 -48.00 -28.00 6 3.53 10.48 * + ++ + + Angle PHI MET 83 -75.00 -55.00 8 4.56 13.30 + + ++ *++ + Angle PSI GLU 85 -54.00 -34.00 13 7.47 17.94 + ++ *++++ +++++ Angle PHI LEU 87 -77.00 -57.00 8 4.01 8.01 + + ++ +++* Angle PSI LEU 87 -51.00 -31.00 8 4.60 10.60 ++*+++ + + Angle PSI VAL 88 -55.00 -35.00 9 4.78 10.34 + + *+ + ++ ++ Angle PSI PRO 97 132.20 154.90 20 19.35 21.53 *+++++++++++++++++++ Angle PSI PRO 98 -46.00 -28.00 17 8.69 12.97 +++++++++++ ++ *+++ Angle PHI GLU 99 -76.00 -56.00 17 11.07 16.93 +++++++++++ ++ *+++ Angle PHI ILE 100 -73.00 -53.00 20 9.64 11.59 *+++++++++++++++++++ Angle PHI GLN 101 -71.00 -51.00 16 6.33 10.11 +++++++++++ ++ *+ + Angle PSI ALA 116 -50.00 -30.00 12 5.62 9.55 ++ + +* ++ ++ + ++ Angle PHI ALA 355 -80.00 -58.00 11 5.08 6.45 ++ ++ ++ + +* ++ Angle PHI GLN 359 -77.00 -57.00 10 4.16 9.09 + * ++ + +++++ Angle PHI GLN 371 -76.00 -56.00 7 3.45 6.92 *+ + ++ + + Angle PHI VAL 377 -118.00 -86.00 11 5.52 9.17 + ++++++ ++ * + Angle PSI VAL 377 -29.00 -5.00 18 7.42 10.67 ++++++++*++ +++++ ++ Angle PSI LYS 380 -48.00 -28.00 6 3.28 10.47 *++ ++ + Angle PHI MET 383 -75.00 -55.00 7 4.19 7.09 + + + + + * + Angle PSI GLU 385 -54.00 -34.00 11 6.11 20.71 +++ +* ++ + + + + Angle PHI LEU 387 -77.00 -57.00 8 3.63 9.51 + * + ++ +++ Angle PSI LEU 387 -51.00 -31.00 11 5.24 10.73 ++ + + + + + ++*+ Angle PSI VAL 388 -55.00 -35.00 7 4.47 10.23 + + *+ ++ + Angle PSI LEU 389 -57.00 -37.00 9 3.87 8.72 + + +++ ++ +* Angle PHI GLN 391 -74.00 -54.00 9 4.52 8.87 + ++ ++ *+++ Angle PSI PRO 397 132.20 154.90 20 19.70 21.73 ++++++++++++++++*+++ Angle PSI PRO 398 -46.00 -28.00 19 9.49 12.44 +++ ++++++++++++++*+ Angle PHI GLU 399 -76.00 -56.00 19 12.02 14.36 +++ +++++*++++++++++ Angle PHI ILE 400 -73.00 -53.00 20 9.76 13.62 +++*++++++++++++++++ Angle PHI GLN 401 -71.00 -51.00 15 6.60 10.04 +++ ++++++ +++*+ + Angle PSI ALA 416 -50.00 -30.00 14 5.86 9.44 ++ + + + ++ +* +++++ 9 violated distance constraints. 34 violated angle constraints. RMSDs for residues 40..122: Average backbone RMSD to mean : 0.63 +/- 0.26 A (0.36..1.40 A; 20 structures) Average heavy atom RMSD to mean : 0.99 +/- 0.19 A (0.71..1.58 A; 20 structures)