Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 125.60 18 0.0599 1.43 53 61.5 0.48 32 3.6689 19.62 2 128.62 18 0.0608 1.42 47 62.7 0.48 33 3.5845 20.15 3 134.73 19 0.0614 1.41 69 70.7 0.46 34 3.9637 22.70 4 134.74 24 0.0623 1.47 57 65.5 0.46 29 3.5769 21.35 5 135.47 18 0.0624 1.34 51 65.9 0.42 31 3.6241 20.13 6 135.94 22 0.0634 2.06 63 62.4 0.59 25 3.3374 20.80 7 135.98 19 0.0616 1.47 58 67.9 0.54 35 3.6643 19.34 8 136.16 21 0.0624 1.51 47 63.4 0.48 30 3.4078 21.20 9 136.36 22 0.0627 2.06 61 64.7 0.48 33 3.6347 21.12 10 137.17 21 0.0626 1.45 66 66.4 0.46 31 3.6831 20.90 11 137.71 23 0.0626 1.53 54 65.6 0.39 39 4.0122 24.20 12 137.72 20 0.0632 1.43 56 62.5 0.52 33 3.3863 19.94 13 137.81 20 0.0621 1.46 63 68.5 0.48 38 3.7077 21.18 14 138.16 22 0.0621 1.47 68 69.7 0.55 32 3.7422 19.30 15 138.31 14 0.0622 1.44 62 71.6 0.51 31 3.7913 19.78 16 138.46 25 0.0628 1.44 57 67.1 0.47 26 3.2422 18.83 17 138.62 21 0.0627 1.49 67 65.0 0.47 37 3.7203 20.12 18 138.65 27 0.0628 1.46 63 69.8 0.48 34 3.7833 18.61 19 138.68 16 0.0624 1.54 70 72.2 0.48 31 3.6141 20.23 20 138.96 21 0.0628 1.46 58 61.7 0.46 31 3.5242 22.08 Ave 136.19 21 0.0623 1.52 60 66.2 0.48 32 3.6335 20.58 +/- 3.33 3 0.0008 0.19 7 3.3 0.04 3 0.1871 1.31 Min 125.60 14 0.0599 1.34 47 61.5 0.39 25 3.2422 18.61 Max 138.96 27 0.0634 2.06 70 72.2 0.59 39 4.0122 24.20 Cut 0.90 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA ALA 55 - QG2 THR 56 4.28 11 0.94 1.15 +*+++ ++ ++ + + peak 2114 Upper H LEU 62 - HG LEU 62 3.15 10 0.65 1.31 ++++ + +++ *+ peak 884 Upper H LEU 62 - HA ALA 63 4.23 6 0.90 1.09 + ++ * + + peak 876 Upper HB3 ARG 74 - HA PRO 75 3.52 20 1.44 1.53 ++++++++++*+++++++++ peak 2693 Upper HB3 ARG 74 - HD3 PRO 75 3.73 16 0.91 1.28 +++++* +++++++ + + + peak 2677 Upper HB VAL 77 - HB3 ARG 78 4.22 10 1.01 2.06 + + * ++ ++ + + + peak 2776 Upper HA MET 83 - QD1 LEU 84 3.14 14 0.95 1.11 ++ +++++++++ +* + peak 8316 Upper QE MET 83 - QD1 LEU 84 2.57 16 1.04 1.41 +++++*+++++++ +++ peak 1636 Upper H LEU 87 - HA VAL 88 3.93 18 1.04 1.24 +++++++++ +++ +*++++ peak 376 Upper QD1 LEU 96 - HG12 ILE 100 4.01 12 0.78 1.19 +++ *+++++ + ++ peak 1291 H ALA 117 - HB VAL 119 Upper HB3 PRO 97 - HG13 ILE 100 3.89 16 1.03 1.24 ++ ++*+ ++ ++ ++++++ peak 3474 QB GLU 99 - HG13 ILE 100 Upper H LEU 118 - QG2 VAL 119 4.53 12 0.60 1.08 +++ + + + ++*++ + peak 8191 Upper HA ALA 355 - QG2 THR 356 4.28 12 0.93 1.22 *++ ++++++ + + + peak 2114 Upper H LEU 362 - HG LEU 362 3.15 8 0.52 1.32 +* + ++ +++ peak 884 Upper H LEU 362 - HA ALA 363 4.23 6 0.87 1.06 ++ *+ + + peak 876 Upper HB3 ARG 374 - HA PRO 375 3.52 20 1.44 1.51 +++++++*++++++++++++ peak 2693 Upper HB3 ARG 374 - HD3 PRO 375 3.73 15 0.89 1.28 ++ +*+++ ++++++ ++ peak 2677 Upper HB VAL 377 - HB3 ARG 378 4.22 13 0.90 1.10 ++ + ++ * +++++++ peak 2776 Upper HA MET 383 - QD1 LEU 384 3.14 16 0.95 1.19 +++++++++++ * + +++ peak 8316 Upper QE MET 383 - QD1 LEU 384 2.57 11 0.92 1.36 + + +*+ + +++ ++ peak 1636 Upper H LEU 387 - HA VAL 388 3.93 20 1.03 1.20 ++++*+++++++++++++++ peak 376 Upper H PHE 392 - HA LEU 393 4.33 9 0.87 1.01 ++ ++* + +++ peak 428 Upper H LEU 396 - HG LEU 396 3.38 6 0.29 0.97 + * ++ ++ peak 1185 Upper QD1 LEU 396 - HG12 ILE 400 4.01 12 0.81 1.12 + ++ + +++++ ++ * peak 1291 H ALA 417 - HB VAL 419 Upper HB3 PRO 397 - HG13 ILE 400 3.89 18 1.09 1.25 ++++++++++ *+++++++ peak 3474 QB GLU 399 - HG13 ILE 400 Upper H LEU 418 - QG2 VAL 419 4.53 9 0.50 1.07 + * ++ + ++++ peak 8191 VdW CB PRO 38 - H GLY 39 2.55 7 0.09 0.26 * ++ + ++ + VdW HA2 GLY 39 - CD PRO 40 2.60 9 0.13 0.22 ++ * + + + + ++ VdW HZ PHE 47 - HA VAL 388 2.00 7 0.16 0.28 ++ + + + +* VdW N HIS 51 - CG HIS 51 2.85 11 0.20 0.21 +++ + *+++ + + + VdW HE1 TYR 52 - HA PRO 58 2.00 6 0.12 0.33 + ++ ++ * VdW HA LEU 65 - CD1 LEU 65 2.60 6 0.08 0.33 + + + +* + VdW O ARG 66 - HB3 ARG 70 2.30 8 0.13 0.40 + + + +++* + VdW CG GLU 67 - C GLU 67 2.90 18 0.20 0.24 + +++++++ +++++++++* VdW CA LEU 68 - CD1 LEU 68 3.00 12 0.14 0.25 +++ ++ ++ ++ +*+ VdW HA LEU 68 - CD1 LEU 68 2.60 10 0.19 0.39 ++ ++ + *+ +++ VdW SG CYS 69 - HB3 LEU 384 2.80 13 0.21 0.35 + + + +++++*++ ++ VdW O ARG 70 - N ARG 74 2.75 8 0.18 0.32 *+ ++++ + + VdW CG TRP 72 - C TRP 72 2.90 8 0.19 0.23 ++ * ++ + ++ VdW O LEU 73 - C ARG 74 2.80 18 0.39 0.48 *+++ +++++ +++++++++ VdW O LEU 73 - O ARG 74 2.60 9 0.19 0.43 ++++ ++ +* + VdW HA ARG 74 - CD PRO 75 2.60 13 0.22 0.30 ++* +++++ + ++++ VdW HB3 ARG 74 - CG2 VAL 77 2.60 6 0.10 0.40 ++ +*++ VdW HB2 MET 83 - CE MET 83 2.60 6 0.15 0.25 + + +* + + VdW N LEU 84 - CD1 LEU 84 3.05 12 0.25 0.48 ++ + +++ ++++ +* VdW N LEU 84 - CD2 LEU 84 3.05 8 0.11 0.34 ++ *+ + + + + VdW CA LEU 84 - CD1 LEU 84 3.00 9 0.12 0.25 ++ +* +++ ++ VdW HB3 LEU 84 - SG CYS 369 2.80 12 0.23 0.37 +++ + +++ ++ ++* VdW O LEU 84 - HG LEU 87 2.30 11 0.19 0.40 ++++ ++ +* +++ VdW H LEU 87 - HG LEU 87 1.95 12 0.25 0.48 +*+ + + ++++ +++ VdW HA VAL 88 - HZ PHE 347 2.00 6 0.13 0.26 +++ * ++ VdW O VAL 88 - N PHE 92 2.75 8 0.17 0.41 ++ + * + ++ + VdW HB2 PHE 92 - CD1 LEU 365 2.60 6 0.12 0.32 ++* + + + VdW O LEU 96 - NE2 GLN 101 2.75 10 0.19 0.26 ++ + + + + +*+ + VdW HB2 PRO 97 - HD2 PRO 98 2.00 8 0.19 0.33 + + +++* + + VdW O PRO 97 - CB GLN 101 2.90 11 0.18 0.29 ++ + + + + *++++ VdW O GLU 114 - CD2 LEU 118 2.90 6 0.13 0.32 ++ ++ *+ VdW H LEU 118 - CG LEU 118 2.55 15 0.21 0.32 ++ + +++++++ ++++* VdW H LEU 118 - HG LEU 118 1.95 6 0.14 0.25 + ++ ++* VdW CB PRO 338 - H GLY 339 2.55 7 0.09 0.26 + ++ + *+ + VdW HA2 GLY 339 - CD PRO 340 2.60 9 0.13 0.22 ++ + +++ * + + VdW N HIS 351 - CG HIS 351 2.85 15 0.20 0.21 +++*++ ++++ ++ + + + VdW OG1 THR 356 - CG GLU 360 2.90 6 0.15 0.31 + + + + + * VdW O ARG 366 - HB3 ARG 370 2.30 7 0.13 0.46 + + +++ + * VdW CG GLU 367 - C GLU 367 2.90 17 0.19 0.24 *++++++ + +++++++++ VdW CA LEU 368 - CD1 LEU 368 3.00 10 0.13 0.26 + +++ + ++++ * VdW HA LEU 368 - CD1 LEU 368 2.60 9 0.17 0.37 + +++ ++*+ + VdW O ARG 370 - N ARG 374 2.75 6 0.16 0.37 ++ + + +* VdW CG TRP 372 - C TRP 372 2.90 9 0.19 0.24 ++ + +++ +* + VdW O LEU 373 - C ARG 374 2.80 18 0.36 0.48 ++++ ++++++++*+++++ VdW O LEU 373 - O ARG 374 2.60 10 0.19 0.46 + ++ +++ + +* + VdW HA ARG 374 - CD PRO 375 2.60 13 0.22 0.31 ++*+ + +++ + + +++ VdW HB2 MET 383 - CE MET 383 2.60 6 0.14 0.30 ++ ++ + * VdW N LEU 384 - CD1 LEU 384 3.05 12 0.24 0.52 ++++ ++*+++ ++ VdW N LEU 384 - CD2 LEU 384 3.05 6 0.09 0.32 ++++ + * VdW H LEU 384 - CG LEU 384 2.55 7 0.12 0.33 ++++ * + + VdW H LEU 384 - CD1 LEU 384 2.55 6 0.10 0.28 + * ++ + + VdW O LEU 384 - HG LEU 387 2.30 9 0.16 0.39 ++++ ++ +* + VdW HA LEU 386 - CD1 LEU 386 2.60 6 0.10 0.29 ++ *+ + + VdW H LEU 387 - HG LEU 387 1.95 10 0.22 0.46 +++ *++ + ++ + VdW O LEU 396 - NE2 GLN 401 2.75 11 0.19 0.28 +++ ++ + + ++* + VdW HB2 PRO 397 - HD2 PRO 398 2.00 6 0.18 0.33 ++ + +* + VdW O PRO 397 - CB GLN 401 2.90 13 0.20 0.28 +++* + + +++++++ VdW H GLU 399 - CG GLU 399 2.55 7 0.15 0.21 + + * ++ + + VdW O GLU 414 - CD2 LEU 418 2.90 6 0.14 0.26 + * ++ ++ VdW O ALA 415 - HG LEU 418 2.30 6 0.13 0.24 + *+ ++ + VdW H LEU 418 - CG LEU 418 2.55 15 0.21 0.33 + ++ ++++++*++ +++ VdW H LEU 418 - HG LEU 418 1.95 7 0.13 0.27 + ++++ + * Angle PSI PHE 50 120.00 140.00 6 4.09 8.17 * + + ++ + Angle PHI GLN 59 -77.00 -57.00 8 3.66 8.42 + + ++ + +* + Angle PSI VAL 77 -29.00 -5.00 7 4.62 9.35 + * +++ + + Angle PSI LYS 80 -48.00 -28.00 8 3.28 8.58 ++++ +* + + Angle PHI MET 83 -75.00 -55.00 7 3.72 9.27 + ++ * ++ + Angle PSI GLU 85 -54.00 -34.00 19 9.85 17.13 ++*+++ +++++++++++++ Angle PHI LEU 87 -77.00 -57.00 12 5.95 14.03 +++ + +*+ +++ + + Angle PSI LEU 87 -51.00 -31.00 9 4.56 15.10 + +++ + + * + + Angle PHI GLN 91 -74.00 -54.00 19 8.92 12.09 +++++++ +++++*++++++ Angle PSI PRO 97 132.20 154.90 20 20.23 24.20 ++++++++++*+++++++++ Angle PSI PRO 98 -46.00 -28.00 20 10.35 12.42 +*++++++++++++++++++ Angle PHI GLU 99 -76.00 -56.00 20 13.43 15.87 +*++++++++++++++++++ Angle PHI ILE 100 -73.00 -53.00 19 7.61 12.04 +++++++*++++++++ +++ Angle PHI GLN 101 -71.00 -51.00 8 4.29 6.63 + + ++ ++ *+ Angle PSI ALA 102 -51.00 -31.00 10 4.61 6.75 + ++*+ ++ ++ + Angle PHI GLU 114 -74.00 -54.00 13 5.68 9.75 ++*++ + +++ +++ + Angle PSI ALA 116 -50.00 -30.00 16 6.51 10.34 ++++ ++*++++ +++++ Angle PHI GLN 359 -77.00 -57.00 6 3.61 8.10 * ++ +++ Angle PHI LEU 362 -71.00 -51.00 10 4.10 9.11 ++ + * ++ ++++ Angle PSI VAL 377 -29.00 -5.00 9 4.92 11.30 + + ++ * + + ++ Angle PHI MET 383 -75.00 -55.00 9 3.87 14.27 + ++ ++ * +++ Angle PSI GLU 385 -54.00 -34.00 19 10.35 16.59 +++*++++ +++++++++++ Angle PHI LEU 387 -77.00 -57.00 12 5.89 13.18 +*++ + ++ + + +++ Angle PSI LEU 387 -51.00 -31.00 9 5.27 18.72 + +* + + + + ++ Angle PHI GLN 391 -74.00 -54.00 19 8.60 14.81 +++++++ +++++*++++++ Angle PSI PRO 397 132.20 154.90 20 20.12 24.17 ++++++++++*+++++++++ Angle PSI PRO 398 -46.00 -28.00 20 10.87 13.56 ++++*+++++++++++++++ Angle PHI GLU 399 -76.00 -56.00 20 13.75 16.23 +++++++++++++++++*++ Angle PHI ILE 400 -73.00 -53.00 18 7.37 11.67 ++++*++ ++++++++ +++ Angle PHI GLN 401 -71.00 -51.00 9 4.30 6.93 ++ + ++ ++ *+ Angle PSI ALA 402 -51.00 -31.00 11 4.51 6.22 + ++*++++ ++ + Angle PHI GLU 414 -74.00 -54.00 13 6.21 9.74 +++ * +++++ +++ + Angle PSI ALA 416 -50.00 -30.00 16 6.39 9.91 ++++ ++++++*++ +++ 26 violated distance constraints. 33 violated angle constraints. RMSDs for residues 40..122: Average backbone RMSD to mean : 0.85 +/- 0.34 A (0.36..1.94 A; 20 structures) Average heavy atom RMSD to mean : 1.19 +/- 0.33 A (0.77..2.30 A; 20 structures)