Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 38.09 41 0.0388 1.46 29 43.4 0.45 17 2.9522 22.41 2 41.85 49 0.0389 1.37 37 45.5 0.47 17 2.9551 20.70 3 41.93 53 0.0401 1.13 40 47.1 0.33 24 3.0120 20.94 4 43.31 50 0.0410 1.63 35 44.5 0.41 19 3.0228 21.08 5 43.87 56 0.0414 1.50 36 47.9 0.41 23 2.9941 21.15 6 44.50 46 0.0403 1.74 37 47.2 0.49 28 3.2332 20.72 7 45.52 49 0.0414 1.12 39 46.3 0.43 20 3.1758 21.38 8 45.93 50 0.0411 1.72 32 46.9 0.70 19 3.3630 20.57 9 46.48 58 0.0416 1.37 39 49.7 0.44 21 2.9235 21.03 10 46.88 57 0.0411 1.04 46 55.0 0.45 23 3.1216 21.02 11 46.96 46 0.0410 1.48 42 46.1 0.44 20 3.1164 21.02 12 47.13 59 0.0416 1.18 47 52.9 0.43 22 3.1941 20.93 13 47.98 49 0.0424 1.74 38 46.5 0.40 23 3.1381 20.92 14 48.13 45 0.0429 1.46 37 50.2 0.43 19 3.2030 22.00 15 48.37 72 0.0433 1.12 55 52.5 0.45 26 3.1298 20.98 16 48.73 43 0.0444 1.59 37 49.4 0.35 20 3.1322 21.82 17 48.91 48 0.0422 1.46 40 50.2 0.46 26 3.4994 22.39 18 48.95 56 0.0448 1.73 35 47.0 0.43 19 2.8432 20.70 19 49.20 50 0.0404 1.43 43 55.3 0.69 28 3.5333 20.77 20 49.27 56 0.0438 1.48 46 49.2 0.44 20 3.0790 20.90 Ave 46.10 52 0.0416 1.44 40 48.6 0.45 22 3.1311 21.17 +/- 2.94 7 0.0016 0.22 6 3.2 0.09 3 0.1746 0.53 Min 38.09 41 0.0388 1.04 29 43.4 0.33 17 2.8432 20.57 Max 49.27 72 0.0448 1.74 55 55.3 0.70 28 3.5333 22.41 Cut 0.30 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H ARG 44 - HD2 ARG 44 5.50 11 0.30 0.41 ++ + + ++++*++ peak 705 Upper QD PHE 47 - QG1 VAL 388 4.75 7 0.36 1.07 + + + *+ + + peak 4111 Upper HZ PHE 47 - HB VAL 388 4.03 13 0.37 0.64 ++ +*+ ++++ + ++ + peak 290 Upper HZ PHE 47 - QG1 VAL 388 3.76 7 0.24 0.80 + + * ++ + + peak 293 Upper H TYR 52 - HG LEU 396 5.22 19 0.50 1.46 +++++++ +++++*++++++ peak 793 Upper QE TYR 52 - QB ALA 395 4.23 20 0.91 1.02 ++++++++++++++++*+++ peak 234 Upper QE TYR 52 - HB3 LEU 396 3.47 15 0.37 0.96 ++ +++ ++ + +++*+++ peak 8330 Upper HA GLU 54 - HA THR 56 5.50 20 0.37 0.38 +++++++++++++++*++++ peak 2111 Upper H GLN 59 - HG LEU 62 4.91 11 0.59 1.17 + ++++ ++*+ + + peak 839 Upper H LEU 62 - HG LEU 62 3.15 11 0.46 0.88 + ++++ *+++ + + peak 884 Upper HG LEU 62 - HG3 PRO 412 4.14 9 0.62 1.48 ++ + + + + ++* peak 3779 Upper QD1 LEU 62 - QG1 VAL 388 3.37 18 0.60 1.06 +++ ++*+++++++++++ + peak 8300 Upper QD1 LEU 62 - HZ PHE 392 3.73 9 0.25 0.66 ++ + * + + +++ peak 8306 Upper QD1 LEU 62 - H ALA 415 5.09 10 0.20 0.42 + +*++ +++ + + peak 1288 Upper H GLN 64 - HB3 LEU 65 5.50 12 0.31 0.38 ++* ++++ +++ + + peak 2390 Upper QD2 LEU 65 - H GLN 391 4.71 7 0.17 0.48 ++ *+ + + + peak 1153 Upper HE1 TRP 72 - HA LEU 87 5.50 14 0.33 0.52 +++++ ++*+ + +++ + peak 250 Upper QD1 LEU 73 - H MET 383 5.50 17 0.37 0.55 +++++++ +++* ++ ++++ peak 1073 Upper QD1 LEU 73 - HG LEU 387 3.42 9 0.19 0.58 + + + ++ +*++ peak 8278 Upper H MET 83 - QD1 LEU 373 5.50 16 0.35 0.60 +++ ++++++*++++ ++ peak 1073 Upper QB LEU 84 - H LEU 86 4.36 6 0.21 0.50 ++++ * + peak 3009 Upper QB LEU 84 - QD2 LEU 87 3.08 19 0.65 0.94 +++++++*++ +++++++++ peak 3114 Upper HG LEU 87 - QD1 LEU 373 3.42 12 0.27 0.70 +++*+ +++ ++ + + peak 8278 Upper HG LEU 87 - QD2 LEU 373 4.12 7 0.22 0.54 + +++ + + * peak 8184 Upper QD2 LEU 87 - H GLU 390 4.96 19 0.65 1.10 ++ ++++++++++++*++++ peak 3092 Upper H VAL 88 - HB VAL 88 3.12 9 0.18 0.44 ++++ + *++ + peak 1117 Upper HA VAL 88 - HB3 PRO 112 4.96 7 0.17 0.39 ++++ *+ + peak 3139 Upper HB VAL 88 - H LEU 89 3.24 9 0.42 0.99 *+++ + +++ + peak 1130 Upper HB VAL 88 - HZ PHE 347 4.03 11 0.32 0.62 + +++ + + +++*+ peak 290 Upper QG1 VAL 88 - QD PHE 347 4.75 9 0.38 0.97 ++++ + *++ + peak 4111 Upper QG1 VAL 88 - HZ PHE 347 3.76 9 0.29 0.77 ++++ + *++ + peak 293 Upper QG1 VAL 88 - QD1 LEU 362 3.37 16 0.61 0.95 +++++ ++++++++* + + peak 8300 Upper H GLU 90 - QD2 LEU 387 4.96 19 0.74 1.15 ++ ++++++++++*++++++ peak 3092 Upper H GLN 91 - QD PHE 92 5.50 12 0.36 0.49 + +++ ++ ++ * + ++ peak 1149 Upper H GLN 91 - QD2 LEU 365 4.71 9 0.21 0.49 + + + * +++ ++ peak 1153 Upper H PHE 92 - HB3 PRO 112 4.29 7 0.20 0.45 +*++ ++ + peak 1166 Upper HZ PHE 92 - QD1 LEU 362 3.73 9 0.25 0.66 * + ++ + + + ++ peak 8306 Upper QB ALA 95 - QE TYR 352 4.23 20 0.90 0.99 +++++++++++++++*++++ peak 234 Upper H LEU 96 - HG3 GLN 101 5.50 19 0.34 0.38 ++++++++++++++++*+ + peak 4101 Upper HB3 LEU 96 - QE TYR 352 3.47 13 0.37 0.96 ++ +++ +++ +*++ + peak 8330 Upper HG LEU 96 - H TYR 352 5.22 18 0.49 1.40 *+++++++++++++++ + + peak 793 Upper QD2 LEU 96 - H ILE 100 4.86 20 0.62 1.47 +++++++++++++++*++++ peak 284 Upper HA GLN 101 - HE22 GLN 101 4.97 12 0.33 0.71 + +++++ +++ +*+ peak 477 Upper HG3 PRO 112 - HG LEU 362 4.14 9 0.62 1.48 + + ++ * + + ++ peak 3779 Upper H ALA 115 - QD1 LEU 362 5.09 9 0.18 0.41 + ++ + + *+ + + peak 1288 Upper H ARG 344 - HD2 ARG 344 5.50 10 0.32 0.42 ++ + + + ++ ++* peak 705 Upper HA GLU 354 - HA THR 356 5.50 20 0.36 0.38 +++++++++++++*++++++ peak 2111 Upper H GLN 359 - HG LEU 362 4.91 11 0.60 1.18 ++++ + + *+ + + + peak 839 Upper H LEU 362 - HG LEU 362 3.15 11 0.46 0.94 ++++ + * ++ + + + peak 884 Upper H GLN 364 - HB3 LEU 365 5.50 9 0.31 0.41 +++ + +*+ + + peak 2390 Upper HE1 TRP 372 - HA LEU 387 5.50 12 0.32 0.44 ++++ ++*+ + + ++ peak 250 Upper QB LEU 384 - QD2 LEU 387 3.08 19 0.61 0.97 +++++++++*+++++++++ peak 3114 Upper H VAL 388 - HB VAL 388 3.12 7 0.15 0.45 + + + *+ + + peak 1117 Upper HB VAL 388 - H LEU 389 3.24 7 0.31 0.98 + + + +* + + peak 1130 Upper H GLN 391 - QD PHE 392 5.50 13 0.34 0.46 *+ ++ ++++++ +++ peak 1149 Upper H LEU 396 - HG3 GLN 401 5.50 19 0.34 0.38 ++++*++ ++++++++++++ peak 4101 Upper QD2 LEU 396 - H ILE 400 4.86 20 0.63 1.46 ++++++++++++++++*+++ peak 284 Upper HA GLN 401 - HE22 GLN 401 4.97 15 0.34 0.68 ++ ++ +*++ +++ ++++ peak 477 VdW HZ PHE 47 - HA VAL 388 2.00 20 0.29 0.36 ++++++++++++++++*+++ VdW N HIS 51 - CG HIS 51 2.85 10 0.12 0.21 *+ ++ + ++ ++ + VdW O PRO 58 - CD2 LEU 62 2.90 10 0.13 0.28 + ++++ +* + + + VdW CD1 LEU 62 - HB2 PRO 412 2.60 11 0.21 0.34 + ++++ +*++ + + VdW CD2 LEU 62 - HB2 PRO 412 2.60 9 0.15 0.36 ++ + + + + +*+ VdW HA LEU 65 - CD1 LEU 65 2.60 10 0.14 0.34 ++ *+ + ++++ + VdW CG GLU 67 - C GLU 67 2.90 19 0.23 0.24 +++++++++++++*++ +++ VdW HA LEU 68 - CD1 LEU 68 2.60 10 0.18 0.41 +* +++ + ++ ++ VdW CG TRP 72 - C TRP 72 2.90 17 0.22 0.24 +++++++ ++++ +* ++++ VdW CD1 TRP 72 - C TRP 72 3.10 7 0.18 0.27 + + + ++ +* VdW HA GLU 81 - CD2 LEU 84 2.60 8 0.11 0.34 + ++++* + + VdW N LEU 84 - CD1 LEU 84 3.05 11 0.24 0.49 *+ +++++ + + ++ VdW H LEU 84 - CG LEU 84 2.55 7 0.14 0.34 + ++* + + + VdW O GLU 85 - HG3 PRO 112 2.30 8 0.14 0.32 ++++ + * + + VdW H VAL 88 - CG1 VAL 88 2.55 7 0.12 0.37 *+++ + + + VdW HA VAL 88 - HZ PHE 347 2.00 20 0.30 0.40 ++++++++*+++++++++++ VdW CG2 VAL 88 - C VAL 88 2.90 8 0.11 0.30 *+++ + ++ + VdW HB2 LEU 89 - HD3 PRO 112 2.00 11 0.19 0.27 +++ * + +++ + ++ VdW HB3 LEU 96 - HD2 PRO 97 2.00 18 0.28 0.33 +++++++++*++++ ++++ VdW HB2 PRO 97 - HD2 PRO 98 2.00 16 0.21 0.26 *++++++ ++ ++++++ + VdW CG2 ILE 100 - C ILE 100 2.90 20 0.21 0.27 ++++++++++++++++++*+ VdW HB2 PRO 112 - CD1 LEU 362 2.60 11 0.20 0.34 ++++ + + ++ * + + VdW HB2 PRO 112 - CD2 LEU 362 2.60 9 0.15 0.35 + + +* + + + ++ VdW O ALA 115 - HG LEU 118 2.30 6 0.16 0.25 ++*+ + + VdW H LEU 118 - CG LEU 118 2.55 18 0.23 0.27 ++++++++++ ++++*+ ++ VdW N HIS 351 - CG HIS 351 2.85 10 0.11 0.22 ++ ++ + *+ ++ + VdW O PRO 358 - CD2 LEU 362 2.90 8 0.12 0.27 +++ + + + + * VdW HA LEU 365 - CD1 LEU 365 2.60 11 0.16 0.35 *++ + + ++ ++ ++ VdW CG GLU 367 - C GLU 367 2.90 19 0.23 0.24 ++++++++ +++++++++*+ VdW HA LEU 368 - CD1 LEU 368 2.60 10 0.18 0.47 * ++ + + ++ ++ + VdW CG TRP 372 - C TRP 372 2.90 15 0.21 0.24 +++ ++++++++* + ++ VdW CD1 TRP 372 - C TRP 372 3.10 9 0.19 0.29 + + + *+++ + + VdW HA GLU 381 - CD2 LEU 384 2.60 7 0.09 0.27 ++ + *+ + + VdW N LEU 384 - CD1 LEU 384 3.05 10 0.22 0.48 ++ * + ++ ++++ VdW H LEU 384 - CG LEU 384 2.55 6 0.14 0.31 +++ + + * VdW O GLU 385 - HG3 PRO 412 2.30 7 0.15 0.36 + * +++ + + VdW HB2 LEU 389 - HD3 PRO 412 2.00 6 0.16 0.28 ++ + * + + VdW HB3 LEU 396 - HD2 PRO 397 2.00 18 0.28 0.33 *++++++++++++ ++ +++ VdW HB2 PRO 397 - HD2 PRO 398 2.00 14 0.21 0.26 + + ++ +++++++*++ VdW CG2 ILE 400 - C ILE 400 2.90 19 0.21 0.26 ++++++*++++++++++++ VdW O ALA 415 - HG LEU 418 2.30 7 0.16 0.24 *+ + + + + + VdW H LEU 418 - CG LEU 418 2.55 18 0.24 0.27 ++++++ ++++++*+++++ Angle PSI PRO 58 -41.00 -31.00 11 6.71 13.01 + ++++ +*++ + + Angle PHI GLN 59 -77.00 -57.00 11 7.49 11.61 + +++* ++++ + + Angle PHI GLN 64 -78.00 -58.00 18 6.36 7.87 +++++++++++ ++++ +*+ Angle PSI LYS 80 -48.00 -28.00 6 3.83 8.84 + +* + + + Angle PHI GLU 85 -75.00 -55.00 9 3.71 8.50 ++ + + + ++ * + Angle PSI GLU 85 -54.00 -34.00 8 4.22 17.63 + +* + ++++ Angle PSI LEU 87 -51.00 -31.00 12 5.16 10.83 + +*+ + + + +++++ Angle PHI GLN 91 -74.00 -54.00 10 4.81 8.32 +++* + ++ + ++ Angle PSI GLN 91 -46.00 -26.00 13 5.30 8.53 +*+ ++++ ++ ++ ++ Angle PSI PRO 97 132.20 154.90 20 20.90 22.41 *+++++++++++++++++++ Angle PSI PRO 98 -46.00 -28.00 20 8.80 18.97 ++++++++++++++++++*+ Angle PHI GLU 99 -76.00 -56.00 20 9.28 18.51 ++++++++++++++++++*+ Angle PHI ILE 100 -73.00 -53.00 18 6.33 13.76 +++++++ ++++++ +++*+ Angle PSI THR 356 -15.00 15.00 6 4.34 6.05 + + * + + + Angle PSI PRO 358 -41.00 -31.00 11 6.91 11.59 *+++ + + ++ + + + Angle PHI GLN 359 -77.00 -57.00 11 7.58 12.51 ++++ + + ++ + + * Angle PHI GLN 364 -78.00 -58.00 15 5.96 8.48 * + ++++++ +++++++ Angle PSI LYS 380 -48.00 -28.00 6 3.98 10.59 + + + *++ Angle PSI GLU 385 -54.00 -34.00 11 7.22 19.56 + ++++ + *++ ++ Angle PSI LEU 387 -51.00 -31.00 14 6.01 10.63 ++ +++ ++*+++ ++ + Angle PHI GLN 391 -74.00 -54.00 10 5.16 8.37 + + + +++ + *+ + Angle PSI GLN 391 -46.00 -26.00 10 4.80 9.12 + + +*++ +++ + Angle PSI PRO 397 132.20 154.90 20 20.83 22.39 ++++++++++++++++*+++ Angle PSI PRO 398 -46.00 -28.00 20 8.81 18.88 +++++++*++++++++++++ Angle PHI GLU 399 -76.00 -56.00 20 9.26 18.19 +++++++*++++++++++++ Angle PHI ILE 400 -73.00 -53.00 18 6.03 12.20 +++++++*++++++ ++ ++ 58 violated distance constraints. 26 violated angle constraints. RMSDs for residues 40..122: Average backbone RMSD to mean : 0.32 +/- 0.09 A (0.14..0.55 A; 20 structures) Average heavy atom RMSD to mean : 0.71 +/- 0.08 A (0.56..0.86 A; 20 structures)