Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 39.67 48 0.0396 1.09 28 43.7 0.38 17 3.0112 20.66 2 43.08 49 0.0416 1.49 33 44.7 0.42 17 3.0535 20.23 3 44.22 44 0.0398 1.38 41 48.6 0.44 18 3.0561 20.28 4 49.26 59 0.0417 1.36 44 55.1 0.47 22 3.1852 20.20 5 50.05 59 0.0429 1.45 46 55.6 0.45 19 3.0394 20.74 6 50.07 54 0.0427 1.41 50 53.5 0.44 25 3.0743 20.39 7 50.64 63 0.0435 1.20 56 55.8 0.45 21 3.1253 21.07 8 51.47 66 0.0450 1.47 49 50.8 0.47 21 2.9433 20.61 9 51.98 60 0.0448 1.42 51 55.3 0.45 20 3.0612 20.87 10 51.99 73 0.0458 1.47 45 51.0 0.44 20 3.0379 20.85 11 52.87 73 0.0471 1.36 41 53.3 0.45 15 2.8492 20.50 12 54.75 69 0.0452 1.34 61 56.3 0.49 25 3.3153 20.55 13 55.90 65 0.0455 1.19 57 55.5 0.51 23 3.1464 20.72 14 56.74 63 0.0428 1.26 54 55.6 0.65 23 3.6710 21.50 15 56.91 59 0.0480 1.42 51 54.3 0.48 21 3.1605 22.49 16 57.00 70 0.0466 1.24 59 59.9 0.48 36 3.4599 20.77 17 57.01 68 0.0476 1.49 48 55.3 0.34 21 3.0551 20.42 18 57.11 69 0.0471 1.13 52 56.1 0.49 30 3.3814 21.13 19 57.54 61 0.0462 1.47 60 60.0 0.47 28 3.3373 20.76 20 57.59 69 0.0465 1.41 62 57.9 0.46 24 3.1929 20.85 Ave 52.29 62 0.0445 1.35 49 53.9 0.46 22 3.1578 20.78 +/- 5.08 8 0.0025 0.12 9 4.2 0.06 5 0.1876 0.50 Min 39.67 44 0.0396 1.09 28 43.7 0.34 15 2.8492 20.20 Max 57.59 73 0.0480 1.49 62 60.0 0.65 36 3.6710 22.49 Cut 0.30 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H LEU 45 - HG LEU 45 3.23 7 0.15 0.52 + + + ++ + * peak 686 Upper QD PHE 47 - QG1 VAL 388 4.75 13 0.45 1.07 + +++++ +++ ++*+ peak 4111 Upper QD PHE 47 - QG2 VAL 388 4.17 7 0.25 0.88 ++* ++ + + peak 3165 Upper HZ PHE 47 - HB VAL 388 4.03 9 0.24 0.66 ++++* ++ ++ peak 290 Upper HZ PHE 47 - QG1 VAL 388 3.76 11 0.34 0.73 *+++ ++ +++++ peak 293 Upper QE PHE 50 - HG LEU 65 4.06 9 0.23 0.63 + ++ + + * +++ peak 270 Upper QE TYR 52 - QB ALA 395 4.23 20 0.92 1.13 +++++++++++++++++*++ peak 234 Upper QE TYR 52 - HB3 LEU 396 3.47 20 0.49 0.60 +++*++++++++++++++++ peak 8330 Upper HB2 PRO 58 - H VAL 419 5.29 6 0.23 0.42 + ++ ++* peak 2171 Upper H GLN 59 - HG LEU 62 4.91 11 0.63 1.24 + ++++ +++ * ++ peak 839 Upper HB3 GLU 60 - HE21 GLN 64 4.53 7 0.21 0.38 + + + *+ + + peak 916 Upper H LEU 62 - HG LEU 62 3.15 11 0.43 0.82 + ++++ *++ + ++ peak 884 Upper HG LEU 62 - HG3 PRO 412 4.14 9 0.62 1.49 +++++ + + * + peak 3779 Upper QD1 LEU 62 - QG1 VAL 388 3.37 18 0.66 1.26 ++ +++++++++++ +++*+ 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 9 0.19 0.48 +++* +++ + + peak 1288 Upper QD2 LEU 62 - HG2 GLU 413 4.10 8 0.25 0.42 + * + ++ + ++ peak 8211 Upper HE22 GLN 64 - QD1 LEU 68 5.50 10 0.29 0.42 ++ *+ + ++ + ++ peak 929 Upper QD1 LEU 65 - H GLU 67 5.50 20 0.51 0.69 ++*+++++++++++++++++ peak 957 Upper QD1 LEU 65 - HA GLN 391 4.86 9 0.32 0.64 + *+ + + + +++ peak 3219 Upper QD1 LEU 65 - HG2 PRO 412 5.44 7 0.25 0.57 + + + * +++ peak 3790 Upper HB2 TRP 72 - H ARG 74 5.50 9 0.24 0.49 ++ +* +++ ++ peak 2647 Upper HZ2 TRP 72 - QD2 LEU 387 3.96 10 0.28 0.67 ++++++ ++*+ peak 8227 Upper HA LEU 73 - H MET 83 5.50 15 0.44 0.83 +++++++++ +*+ +++ peak 1066 Upper HG LEU 73 - HB2 LEU 86 4.08 6 0.24 0.44 ++ + * ++ peak 1912 Upper QD1 LEU 73 - H MET 383 5.50 15 0.44 0.86 +++++++++ +*+ +++ peak 1073 Upper QD1 LEU 73 - HG LEU 387 3.42 9 0.25 0.67 +++++ + *+ + peak 8278 Upper QD2 LEU 73 - HG LEU 387 4.12 12 0.25 0.45 ++++++ +++ * + + peak 8184 Upper HD3 PRO 75 - HG LEU 384 3.73 14 0.46 0.79 ++ + +++++ +++ +*+ peak 2677 Upper H GLU 76 - QG1 VAL 77 5.13 9 0.26 0.59 +++ * +++ + + peak 2770 Upper HG2 GLU 76 - QG1 VAL 77 3.30 9 0.43 1.03 +++ + ++* + + peak 2779 Upper HB VAL 77 - H ARG 78 3.67 9 0.16 0.43 +++ + ++* + + peak 1024 Upper H MET 83 - QD1 LEU 373 5.50 17 0.47 0.71 +++++++ ++ ++++++ +* peak 1073 Upper HB2 MET 83 - QE MET 83 3.66 14 0.31 0.47 + ++*++++ + + ++++ peak 2977 Upper QB LEU 84 - QD2 LEU 87 3.08 13 0.58 1.47 +++ + ++*+++ +++ peak 3114 Upper QB LEU 84 - HA VAL 88 5.50 9 0.26 0.60 + + ++++ ++* peak 3138 Upper HG LEU 84 - HD3 PRO 375 3.73 13 0.39 0.76 +++ * +++++++ ++ peak 2677 Upper QD2 LEU 87 - HZ2 TRP 372 3.96 9 0.27 0.62 + + ++ + +++* peak 8227 Upper HB VAL 88 - H LEU 89 3.24 7 0.31 0.98 + + ++*++ peak 1130 Upper HB VAL 88 - HZ PHE 347 4.03 13 0.34 0.58 ++++ + ++++*+++ peak 290 Upper QG1 VAL 88 - QD PHE 347 4.75 9 0.41 1.01 * + ++++ + ++ peak 4111 Upper QG1 VAL 88 - HZ PHE 347 3.76 7 0.25 0.71 + + +++*+ peak 293 Upper QG1 VAL 88 - QD1 LEU 362 3.37 15 0.54 1.06 + +++++ + + ++ ++++* peak 8300 Upper H GLN 91 - QD PHE 92 5.50 17 0.42 0.56 ++++++ +++*++++ +++ peak 1149 Upper HA GLN 91 - QD1 LEU 365 4.86 6 0.28 0.66 + + *++ + peak 3219 Upper HZ PHE 92 - QD1 LEU 362 3.73 12 0.33 0.67 + ++ +++*+ ++ + + peak 8306 Upper QB ALA 95 - QE TYR 352 4.23 20 0.92 1.08 +++++++++++++++++*++ peak 234 Upper HB3 LEU 96 - QE TYR 352 3.47 19 0.51 1.15 +++++++++++++ *+++++ peak 8330 Upper HG LEU 96 - QG2 VAL 119 3.83 12 0.44 0.71 + ++ +++++* ++ + peak 3956 Upper QD1 LEU 96 - HG12 ILE 100 5.49 7 0.26 0.33 + + ++* + + peak 3468 Upper QD2 LEU 96 - HB3 GLN 101 5.50 18 0.40 0.89 ++++++++++++*++++ + peak 4064 Upper HG3 PRO 112 - HG LEU 362 4.14 12 0.83 1.48 + ++ +++++ ++ * + peak 3779 Upper HG2 GLU 113 - QD2 LEU 362 4.10 6 0.23 0.42 + + + + * + peak 8211 Upper HA ALA 116 - HB VAL 119 3.56 11 0.49 0.96 + ++ ++++ ++* + peak 3960 Upper H LEU 118 - QG2 VAL 119 4.53 9 0.44 1.04 +++ + + + ++* peak 8191 Upper HA LEU 122 - QD2 LEU 122 2.85 13 0.39 0.67 +++ + +++ ++++*+ peak 565 Upper QD2 LEU 122 - H ARG 124 4.35 6 0.18 0.55 + +++ *+ peak 3079 Upper H LEU 345 - HG LEU 345 3.23 7 0.17 0.95 + +* ++ ++ peak 686 Upper QE PHE 350 - HG LEU 365 4.06 6 0.15 0.52 + + +*+ + peak 270 Upper H GLN 359 - HG LEU 362 4.91 8 0.45 1.20 + ++ + + + + * peak 839 Upper HB3 GLU 360 - HE21 GLN 364 4.53 7 0.23 0.39 + + + + * + + peak 916 Upper H LEU 362 - HG LEU 362 3.15 8 0.32 0.82 + +* + + + + + peak 884 Upper H GLN 364 - HB3 LEU 365 5.50 7 0.28 0.38 + + +* + + + peak 2390 Upper HE22 GLN 364 - QD1 LEU 368 5.50 8 0.26 0.42 + + + +* + + + peak 929 Upper QD1 LEU 365 - H GLU 367 5.50 19 0.54 0.69 ++*+++++ +++++++++++ peak 957 Upper HB2 TRP 372 - H ARG 374 5.50 12 0.29 0.49 +++ ++ ++ ++ *++ peak 2647 Upper HA LEU 373 - H MET 383 5.50 17 0.43 0.64 ++++*++ ++ ++++++ ++ peak 1066 Upper HG LEU 373 - HB2 LEU 386 4.08 8 0.28 0.52 + + ++ ++ +* peak 1912 Upper HB2 MET 383 - QE MET 383 3.66 14 0.33 0.47 +++++++ +++++ *+ peak 2977 Upper QB LEU 384 - QD2 LEU 387 3.08 18 0.71 1.49 +*+++++++++++++ ++ + peak 3114 Upper QB LEU 384 - HA VAL 388 5.50 10 0.29 0.59 + ++++ +++ * + peak 3138 Upper HB VAL 388 - H LEU 389 3.24 11 0.52 1.01 +++* ++ +++++ peak 1130 Upper H GLN 391 - QD PHE 392 5.50 13 0.39 0.57 +++*++ ++ ++ + ++ peak 1149 Upper HG LEU 396 - QG2 VAL 419 3.83 16 0.50 0.70 ++++ +*+++++++++ + peak 3956 Upper QD1 LEU 396 - HG12 ILE 400 5.49 9 0.30 0.35 ++ * + + ++ ++ peak 3468 Upper QD2 LEU 396 - HB3 GLN 401 5.50 19 0.37 0.46 ++++++++++++*++++++ peak 4064 Upper HA ALA 416 - HB VAL 419 3.56 13 0.59 0.96 +++ +++++++ +* + peak 3960 Upper H LEU 418 - QG2 VAL 419 4.53 7 0.35 1.03 ++ + + *++ peak 8191 Upper HA LEU 422 - QD2 LEU 422 2.85 13 0.38 0.66 +++++ * + +++ +++ peak 565 VdW HZ PHE 47 - HA VAL 388 2.00 20 0.29 0.43 +++++++++++++++++++* VdW HB2 PRO 58 - CB ALA 416 2.60 13 0.21 0.36 +++ +++++++ *+ + VdW O PRO 58 - CD2 LEU 62 2.90 11 0.14 0.28 + ++++ +++ + *+ VdW CD1 LEU 62 - HB2 PRO 412 2.60 11 0.23 0.39 + ++++ +++ * ++ VdW CD2 LEU 62 - HB2 PRO 412 2.60 9 0.16 0.39 +++++ + + + * VdW N GLN 64 - CG GLN 64 2.85 9 0.19 0.21 ++*+ + + +++ VdW H GLN 64 - CG GLN 64 2.55 18 0.27 0.35 +++ +*+++++++++++++ VdW H GLN 64 - HG2 GLN 64 1.95 17 0.27 0.34 + + +*+++++++++++++ VdW CA LEU 65 - CD1 LEU 65 3.00 9 0.12 0.26 + ++ + + + *++ VdW HA LEU 65 - CD1 LEU 65 2.60 9 0.19 0.47 + ++ + + + +*+ VdW CG GLU 67 - C GLU 67 2.90 20 0.24 0.24 ++++*+++++++++++++++ VdW HA LEU 68 - CD1 LEU 68 2.60 8 0.15 0.46 + ++ +* + ++ VdW O ARG 70 - N ARG 74 2.75 8 0.20 0.28 ++* ++ + ++ VdW O LEU 73 - C ARG 74 2.80 20 0.30 0.36 ++++*+++++++++++++++ VdW N LEU 84 - CD1 LEU 84 3.05 7 0.18 0.48 + + +*+ ++ VdW H LEU 84 - CG LEU 84 2.55 8 0.14 0.30 + +*+ + + ++ VdW H LEU 84 - CD2 LEU 84 2.55 7 0.11 0.41 + + +++ *+ VdW O LEU 84 - HG LEU 87 2.30 6 0.16 0.46 + + ++* + VdW O LEU 84 - CG1 VAL 88 2.90 7 0.11 0.42 + * +++++ VdW H LEU 87 - HG LEU 87 1.95 6 0.14 0.48 + + *++ + VdW HA VAL 88 - HZ PHE 347 2.00 17 0.26 0.38 ++ +++++++++++ ++*+ VdW HB3 LEU 96 - HD2 PRO 97 2.00 14 0.21 0.32 +++++++ ++++* + + VdW HB2 PRO 97 - HD2 PRO 98 2.00 8 0.19 0.27 + + + + * +++ VdW CG2 ILE 100 - C ILE 100 2.90 19 0.24 0.27 +++++++++++++* +++++ VdW HB2 PRO 112 - CD1 LEU 362 2.60 8 0.18 0.40 + +* + + + + + VdW HB2 PRO 112 - CD2 LEU 362 2.60 12 0.21 0.37 + *+ +++++ ++ + + VdW CB ALA 116 - HB2 PRO 358 2.60 10 0.20 0.34 + ++ ++*+ ++ + VdW H LEU 118 - CG LEU 118 2.55 11 0.23 0.31 + ++ +++* +++ + VdW CG1 VAL 119 - C VAL 119 2.90 9 0.11 0.25 +++ + + + *++ VdW CG2 THR 356 - C THR 356 2.90 7 0.18 0.22 +++ + +* + VdW O PRO 358 - CD2 LEU 362 2.90 8 0.11 0.29 + +* + + + + + VdW N GLN 364 - CG GLN 364 2.85 10 0.20 0.21 + + +++ +* ++ + VdW H GLN 364 - CG GLN 364 2.55 17 0.28 0.36 ++* ++++ +++ +++++++ VdW H GLN 364 - HG2 GLN 364 1.95 19 0.29 0.35 ++++++++++++ *++++++ VdW CA LEU 365 - CD1 LEU 365 3.00 6 0.08 0.26 + + +++ * VdW HA LEU 365 - CD1 LEU 365 2.60 6 0.12 0.47 + + +++ * VdW CG GLU 367 - C GLU 367 2.90 20 0.24 0.24 ++++++++++++*+++++++ VdW HA LEU 368 - CD1 LEU 368 2.60 7 0.13 0.41 + +++ + + * VdW O ARG 370 - N ARG 374 2.75 9 0.19 0.24 +++ + ++* + + VdW CG TRP 372 - C TRP 372 2.90 14 0.20 0.23 ++ + ++ + ++++++ +* VdW O LEU 373 - C ARG 374 2.80 20 0.30 0.38 ++++*+++++++++++++++ VdW HB3 PRO 375 - SD MET 383 2.80 7 0.17 0.24 ++ *+ + + + VdW H LEU 384 - CG LEU 384 2.55 10 0.14 0.30 + *++++ + + ++ VdW O LEU 384 - HG LEU 387 2.30 6 0.14 0.49 ++ ++*+ VdW O LEU 384 - CG1 VAL 388 2.90 11 0.19 0.47 ++++ ++ ++*++ VdW H LEU 387 - HG LEU 387 1.95 7 0.14 0.47 *+ +++++ VdW N VAL 388 - CG1 VAL 388 2.85 7 0.10 0.24 +++ +* + + VdW H VAL 388 - CG1 VAL 388 2.55 7 0.17 0.44 +++ ++ + * VdW CG2 VAL 388 - C VAL 388 2.90 8 0.15 0.33 +++ +* + + + VdW HB2 LEU 389 - HD3 PRO 412 2.00 10 0.19 0.24 + +++++ + * ++ VdW HB3 LEU 396 - HD2 PRO 397 2.00 17 0.22 0.28 ++++++++++++++*+ + VdW HB2 PRO 397 - HD2 PRO 398 2.00 8 0.20 0.22 + + ++ *+ ++ VdW CG2 ILE 400 - C ILE 400 2.90 20 0.24 0.26 ++++++++++++*+++++++ VdW H LEU 418 - CG LEU 418 2.55 13 0.24 0.31 +++ ++++*++ ++ + VdW CG1 VAL 419 - C VAL 419 2.90 7 0.09 0.26 ++ * + +++ Angle PSI PRO 58 -41.00 -31.00 11 7.01 11.58 + +++* +++ + ++ Angle PHI GLN 59 -77.00 -57.00 12 6.84 12.54 ++ ++++ ++* + ++ Angle PHI GLN 64 -78.00 -58.00 18 6.80 9.47 + ++* ++++++++++++++ Angle PHI GLU 76 -78.00 -58.00 14 6.26 9.16 +*++ +++++ +++ ++ Angle PSI VAL 77 -29.00 -5.00 7 4.71 6.68 ++* + ++ + Angle PHI GLU 81 -73.00 -53.00 8 3.91 12.72 + + + *++ ++ Angle PHI MET 83 -75.00 -55.00 9 4.64 11.58 + +++ +*+++ Angle PHI GLU 85 -75.00 -55.00 6 2.79 8.44 * + + +++ Angle PSI GLU 85 -54.00 -34.00 10 6.13 11.69 ++ +++ ++++* Angle PSI LEU 87 -51.00 -31.00 6 4.35 14.09 + *++ + + Angle PSI PRO 97 132.20 154.90 20 20.47 22.49 ++++++++++++++*+++++ Angle PSI PRO 98 -46.00 -28.00 20 9.43 21.50 +++++++++++++*++++++ Angle PHI GLU 99 -76.00 -56.00 20 9.31 21.35 +++++++++++++*++++++ Angle PHI ILE 100 -73.00 -53.00 20 6.51 10.70 +++++++++++++*++++++ Angle PSI PRO 358 -41.00 -31.00 8 6.16 14.13 + *+ + + + + + Angle PHI GLN 359 -77.00 -57.00 10 5.75 11.94 + ++ + *+ + +++ Angle PHI GLN 364 -78.00 -58.00 17 6.92 10.05 ++ +++ *+++++++++++ Angle PHI GLU 376 -78.00 -58.00 10 4.94 7.06 +++ +++++ +* Angle PHI MET 383 -75.00 -55.00 8 4.28 8.39 + + + + +++ * Angle PSI LEU 384 -52.00 -32.00 6 2.65 8.56 + + ++ +* Angle PHI GLU 385 -75.00 -55.00 7 3.95 10.90 ++ *+ + + + Angle PSI GLU 385 -54.00 -34.00 12 7.71 12.56 +++++ +++ +*++ Angle PHI LEU 386 -74.00 -54.00 6 3.57 10.30 *+ + ++ + Angle PSI LEU 387 -51.00 -31.00 10 5.76 13.66 *+++++ + ++ + Angle PSI PRO 397 132.20 154.90 20 20.61 21.27 ++++++++++++++*+++++ Angle PSI PRO 398 -46.00 -28.00 20 8.53 9.06 ++++++++++++++++++*+ Angle PHI GLU 399 -76.00 -56.00 20 8.43 9.99 ++++++++++++++++++*+ Angle PHI ILE 400 -73.00 -53.00 18 6.11 7.72 +++++ +++++++ *+++++ 79 violated distance constraints. 28 violated angle constraints. RMSDs for residues 40..122: Average backbone RMSD to mean : 0.46 +/- 0.15 A (0.23..0.76 A; 20 structures) Average heavy atom RMSD to mean : 0.80 +/- 0.09 A (0.65..0.99 A; 20 structures)