Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 149.79 15 0.0626 1.70 104 84.2 0.56 52 5.2100 25.54 2 150.62 14 0.0640 1.76 88 82.0 0.60 47 4.6393 20.94 3 151.77 16 0.0631 1.59 96 82.2 0.69 36 5.0146 20.79 4 153.64 13 0.0647 1.98 86 77.7 0.51 49 4.8781 21.69 5 153.65 17 0.0645 1.71 87 81.5 0.61 50 4.6919 20.69 6 154.75 17 0.0642 1.57 91 82.3 0.65 42 4.4573 20.82 7 155.17 16 0.0640 1.99 98 81.6 0.74 43 4.7651 20.29 8 155.57 23 0.0646 1.88 93 80.4 0.68 46 4.9517 20.82 9 156.45 18 0.0635 1.53 106 84.5 0.68 45 4.8430 26.19 10 156.96 10 0.0630 2.12 111 86.7 0.63 40 5.4661 34.91 11 157.00 24 0.0658 1.46 76 80.4 0.60 41 4.7232 27.35 12 157.11 16 0.0638 1.99 103 87.8 0.58 41 5.2196 25.58 13 157.15 18 0.0642 1.94 92 85.2 0.66 49 5.2847 20.93 14 157.37 19 0.0654 2.04 89 81.3 0.54 52 4.9862 24.47 15 157.64 18 0.0657 1.67 94 80.3 0.58 46 4.6475 24.02 16 157.71 16 0.0636 1.57 115 87.3 0.67 37 5.2768 30.72 17 158.21 24 0.0658 1.63 94 83.5 0.65 36 4.8976 31.32 18 158.80 19 0.0654 1.61 97 78.6 0.63 49 4.8634 24.57 19 159.02 16 0.0645 1.96 105 89.0 0.63 42 4.9634 22.85 20 159.38 16 0.0641 1.50 113 85.9 0.66 48 5.1964 26.60 Ave 155.89 17 0.0643 1.76 97 83.1 0.63 45 4.9488 24.55 +/- 2.68 3 0.0009 0.20 10 3.0 0.06 5 0.2551 4.00 Min 149.79 10 0.0626 1.46 76 77.7 0.51 36 4.4573 20.29 Max 159.38 24 0.0658 2.12 115 89.0 0.74 52 5.4661 34.91 Cut 0.90 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper QD TYR 52 - H THR 56 4.14 7 0.76 1.09 ++ +* + + + peak 1785 QD2 LEU 73 - HA LEU 86 Upper HA ALA 55 - QG2 THR 56 4.28 6 0.62 1.13 ++ + + + * peak 2114 Upper QD2 LEU 68 - H GLN 71 3.57 7 0.78 1.06 + + + + *+ + peak 47 H GLN 71 - HB3 LEU 73 QE TYR 52 - HA THR 56 QE TYR 52 - HB THR 56 Upper HB2 TRP 72 - HZ3 TRP 72 4.00 11 0.91 1.09 + +++ + * +++++ peak 212 Upper HB3 TRP 72 - HZ3 TRP 72 4.11 20 1.68 2.04 +++++++++++++*++++++ peak 214 Upper HD1 TRP 72 - HB3 LEU 73 4.09 7 0.80 1.00 ++ ++ * + + peak 224 Upper HB3 ARG 74 - HA PRO 75 3.52 20 1.45 1.54 +++*++++++++++++++++ peak 2693 Upper HD2 PRO 75 - H ARG 78 4.92 9 0.84 0.96 *+ + + + ++ ++ peak 301 H ARG 78 - HB3 SER 79 Upper QD2 LEU 86 - QD1 LEU 87 2.40 13 0.89 1.50 + + +++ * + ++++ ++ peak 3049 Upper H GLN 91 - QD PHE 92 4.79 14 0.94 1.20 + + + +*++++ + ++++ peak 1149 Upper H ILE 100 - HB3 GLN 101 2.77 20 1.29 1.45 +++++++++*++++++++++ peak 241 H ARG 103 - HB VAL 104 Upper HA ALA 355 - QG2 THR 356 4.28 9 0.71 1.14 + * + + ++++ + peak 2114 Upper HB2 TRP 372 - HZ3 TRP 372 4.00 12 0.92 1.05 + + ++ *++ ++++ + peak 212 Upper HB3 TRP 372 - HZ3 TRP 372 4.11 20 1.66 2.12 +++++++++*++++++++++ peak 214 Upper HB3 ARG 374 - HA PRO 375 3.52 20 1.46 1.55 ++++++++++++*+++++++ peak 2693 Upper HD2 PRO 375 - H ARG 378 4.92 8 0.86 0.99 ++ * + + ++ + peak 301 H ARG 378 - HB3 SER 379 Upper QD2 LEU 386 - QD1 LEU 387 2.40 11 0.75 1.38 + * +++ ++ + +++ peak 3049 Upper H GLN 391 - QD PHE 392 4.79 9 0.91 1.27 + ++ + * +++ + peak 1149 Upper H LEU 396 - HG LEU 396 3.38 6 0.38 1.23 + + + + * + peak 1185 Upper H ILE 400 - HB3 GLN 401 2.77 20 1.26 1.37 +++++++++*++++++++++ peak 241 H ARG 403 - HB VAL 404 VdW HA2 GLY 39 - CD PRO 40 2.60 9 0.19 0.22 + +++ + + *+ + VdW HB2 PHE 47 - CB LEU 68 2.60 8 0.13 0.30 * + + + +++ + VdW HB2 PHE 47 - HB3 LEU 68 2.00 9 0.21 0.35 ++ +*+ + +++ VdW N HIS 51 - CG HIS 51 2.85 11 0.17 0.22 ++*+ + + ++ + ++ VdW OG1 THR 56 - CB GLU 60 2.90 6 0.10 0.24 + + +* + + VdW O LEU 65 - SG CYS 69 3.10 7 0.13 0.37 + + ++*+ + VdW CG GLU 67 - C GLU 67 2.90 20 0.23 0.24 ++*+++++++++++++++++ VdW CA LEU 68 - CD1 LEU 68 3.00 11 0.13 0.26 ++ *+++ + +++ + VdW HA LEU 68 - CD1 LEU 68 2.60 11 0.20 0.44 ++ +*++ + +++ + VdW CG TRP 72 - C TRP 72 2.90 14 0.18 0.26 +++ +++ ++ ++*+++ VdW CG TRP 72 - N LEU 73 3.05 12 0.19 0.32 ++ +++ ++ ++*++ VdW CD1 TRP 72 - C TRP 72 3.10 15 0.46 0.69 ++* +++ +++ ++++++ VdW CD1 TRP 72 - N LEU 73 3.05 15 0.27 0.48 +++ +++ +++ ++*+++ VdW HD1 TRP 72 - C TRP 72 2.50 15 0.34 0.61 +++ +++ *++ ++++++ VdW HD1 TRP 72 - O TRP 72 2.30 15 0.29 0.52 +++ +++ *++ ++++++ VdW CH2 TRP 72 - HG LEU 87 2.60 6 0.10 0.27 ++ + * ++ VdW HA ARG 74 - CD PRO 75 2.60 10 0.17 0.31 *+++ ++ ++++ VdW C ARG 74 - H GLU 76 2.45 9 0.20 0.38 + +++ + + *++ VdW O MET 83 - HB3 LEU 86 2.30 10 0.16 0.39 ++ ++* + ++ ++ VdW O LEU 84 - CG2 VAL 88 2.90 12 0.25 0.42 +++ +* ++ ++++ + VdW HA GLU 85 - HB VAL 88 2.00 11 0.18 0.32 +++ *+ ++ +++ + VdW CG GLU 85 - C GLU 85 2.90 6 0.11 0.24 ++ + + +* VdW CG LEU 86 - N LEU 87 3.05 10 0.15 0.34 + + ++ +++ +*+ VdW HG LEU 86 - N LEU 87 2.45 10 0.18 0.50 + + + + +++ *++ VdW HG LEU 86 - CD1 LEU 87 2.60 9 0.18 0.47 ++ * + +++ ++ VdW CD1 LEU 86 - C LEU 86 3.10 7 0.16 0.47 + + + +++ * VdW H LEU 87 - CD2 LEU 87 2.55 14 0.19 0.51 +++*+++ + ++++++ VdW H LEU 87 - HD23 LEU 87 1.95 6 0.13 0.50 + + ++ * + VdW CD2 LEU 87 - C LEU 87 3.10 8 0.17 0.52 + +* +++ ++ VdW CD2 LEU 87 - N VAL 88 3.05 14 0.27 0.52 + + +++ +* +++++++ VdW HD22 LEU 87 - N VAL 88 2.45 7 0.11 0.35 + + +++ * + VdW HG13 VAL 88 - C VAL 88 2.50 6 0.12 0.44 ++ + ++* VdW O LEU 93 - NE2 GLN 101 2.75 7 0.18 0.28 * ++ + + + + VdW CG PRO 97 - CG1 ILE 100 3.20 11 0.23 0.38 ++ + +++ +++ + * VdW HG2 PRO 97 - CB ILE 100 2.60 6 0.14 0.24 + + * + + + VdW HG2 PRO 97 - CG1 ILE 100 2.60 20 0.38 0.52 +++++++++++++++++++* VdW HG2 PRO 97 - HG12 ILE 100 2.00 10 0.22 0.57 + + +++ +++ + * VdW HD2 PRO 97 - HB ILE 100 2.00 16 0.24 0.34 +++++ *+++++++ + ++ VdW O PRO 97 - CB GLN 101 2.90 10 0.16 0.27 ++ ++++ *+++ VdW O PRO 97 - HB3 GLN 101 2.30 7 0.15 0.38 + + + + +* + VdW CB GLN 107 - N ARG 108 2.85 7 0.11 0.20 * +++ + + + VdW CB GLN 107 - H ARG 108 2.55 11 0.21 0.40 * + +++ +++ + ++ VdW CB SER 111 - HD2 PRO 112 2.60 13 0.20 0.28 + + + +++ +* +++ ++ VdW H LEU 118 - CG LEU 118 2.55 16 0.23 0.34 +++++++++*+++ + + + VdW H LEU 118 - HG LEU 118 1.95 7 0.16 0.25 + + + * + + + VdW HA2 GLY 339 - CD PRO 340 2.60 10 0.19 0.23 +++ + + + + *+ + VdW HB2 PHE 347 - HB3 LEU 368 2.00 8 0.17 0.37 + + + + +*+ + VdW CG PHE 347 - C PHE 347 2.90 8 0.17 0.25 +++ ++ + + * VdW N HIS 351 - CG HIS 351 2.85 11 0.17 0.22 +++ * + ++ + + ++ VdW HE1 TYR 352 - C GLY 357 2.50 6 0.09 0.27 + *+ + + + VdW HG3 GLU 360 - C GLU 360 2.50 6 0.18 0.48 +* + + ++ VdW CG GLU 367 - C GLU 367 2.90 20 0.23 0.24 +++++++*++++++++++++ VdW CA LEU 368 - CD1 LEU 368 3.00 10 0.12 0.26 + + + +* +++++ VdW HA LEU 368 - CD1 LEU 368 2.60 10 0.18 0.48 + + + +* +++++ VdW CG TRP 372 - C TRP 372 2.90 16 0.20 0.26 ++* ++ ++ ++++++++ + VdW CG TRP 372 - N LEU 373 3.05 14 0.20 0.32 +*+ ++ + ++++ +++ + VdW CD1 TRP 372 - C TRP 372 3.10 16 0.50 0.68 +++ ++ *+ ++++++++ + VdW CD1 TRP 372 - N LEU 373 3.05 16 0.30 0.47 +++ ++ *+ ++++++++ + VdW HD1 TRP 372 - C TRP 372 2.50 16 0.37 0.61 +++ ++ *+ ++++++++ + VdW HD1 TRP 372 - O TRP 372 2.30 16 0.31 0.52 +++ ++ +* ++++++++ + VdW HA ARG 374 - CD PRO 375 2.60 9 0.19 0.30 * + +++ + +++ VdW C ARG 374 - H GLU 376 2.45 8 0.19 0.36 +++ * ++++ VdW CB ARG 378 - H SER 379 2.55 6 0.12 0.32 + * ++ + + VdW O LYS 380 - HB2 LEU 384 2.30 7 0.13 0.35 + + * ++ ++ VdW O GLU 381 - HB2 GLU 385 2.30 10 0.18 0.38 + + + *+++ ++ + VdW CB MET 383 - CE MET 383 3.00 11 0.16 0.24 +* + +++ + ++ + + VdW O MET 383 - HB3 LEU 386 2.30 11 0.20 0.53 + + + + + + *+ +++ VdW O LEU 384 - CG2 VAL 388 2.90 12 0.22 0.42 ++ + + ++ + ++ ++* VdW HA GLU 385 - HB VAL 388 2.00 8 0.15 0.33 ++ + + * + ++ VdW CG LEU 386 - N LEU 387 3.05 9 0.14 0.35 + + + + +* + + + VdW HG LEU 386 - N LEU 387 2.45 10 0.17 0.53 * + + + ++ + ++ + VdW HG LEU 386 - CD1 LEU 387 2.60 10 0.19 0.46 + + + + *+++ + + VdW CD1 LEU 386 - C LEU 386 3.10 7 0.15 0.47 + + + ++ + * VdW N LEU 387 - CD2 LEU 387 3.05 6 0.15 0.38 + + * ++ + VdW H LEU 387 - CD1 LEU 387 2.55 6 0.09 0.36 + + + + + * VdW H LEU 387 - CD2 LEU 387 2.55 14 0.22 0.49 +++ ++*++++ + +++ VdW H LEU 387 - HD22 LEU 387 1.95 6 0.14 0.74 +*+ + ++ VdW CD2 LEU 387 - N VAL 388 3.05 11 0.20 0.40 + + + + ++ * ++++ VdW HD22 LEU 387 - N VAL 388 2.45 6 0.08 0.32 + + +*+ + VdW CG1 VAL 388 - C VAL 388 2.90 7 0.15 0.27 * ++ + + + + VdW HG13 VAL 388 - C VAL 388 2.50 7 0.12 0.44 + + + + ++ * VdW HB2 LEU 389 - HD3 PRO 412 2.00 6 0.16 0.26 + + ++ +* VdW CG PRO 397 - CG1 ILE 400 3.20 11 0.22 0.33 + + ++++ *++ + + VdW HG2 PRO 397 - CB ILE 400 2.60 8 0.16 0.26 + +* + + +++ VdW HG2 PRO 397 - CG1 ILE 400 2.60 20 0.36 0.48 ++++++++*+++++++++++ VdW HG2 PRO 397 - HG12 ILE 400 2.00 11 0.21 0.47 + + ++++ +++ + * VdW HD2 PRO 397 - HB ILE 400 2.00 16 0.25 0.34 ++++++++ *++++ + ++ VdW O PRO 397 - CB GLN 401 2.90 9 0.16 0.26 + +++ + + +* + VdW O PRO 397 - HB3 GLN 401 2.30 6 0.14 0.31 + + + + * + VdW CG1 VAL 404 - C VAL 404 2.90 7 0.14 0.33 ++ * + ++ + VdW CB GLN 407 - N ARG 408 2.85 8 0.11 0.20 ++* ++ + ++ VdW CB GLN 407 - H ARG 408 2.55 11 0.21 0.40 + + ++* +++ + ++ VdW CB SER 411 - HD2 PRO 412 2.60 9 0.17 0.24 + + +++ +* + + VdW H LEU 418 - CG LEU 418 2.55 18 0.28 0.34 ++ ++++++++*+ ++++++ VdW H LEU 418 - HG LEU 418 1.95 13 0.20 0.25 *+ ++ ++ + ++++++ VdW O LEU 418 - N LEU 422 2.75 6 0.15 0.34 + + + + * + Angle PHI GLN 59 -77.00 -57.00 7 2.45 6.28 ++ + + ++ * Angle PHI LEU 62 -71.00 -51.00 9 4.19 10.59 + ++* +++ + + Angle PHI ALA 63 -76.00 -56.00 7 3.86 6.66 + *++ ++ + Angle PSI LEU 68 -52.00 -32.00 8 3.86 8.33 ++ *+ + +++ Angle PSI ARG 70 -51.00 -31.00 8 3.90 9.49 ++ ++ +*+ + Angle PSI SER 79 155.00 175.00 7 3.70 10.71 * + + + + ++ Angle PHI LYS 80 -69.00 -49.00 15 8.43 18.40 ++ * ++ ++++++++++ Angle PSI LYS 80 -48.00 -28.00 6 4.70 16.16 ++ + +* + Angle PSI GLU 81 -50.00 -30.00 10 4.54 11.66 + ++++ + *+ ++ Angle PHI GLN 82 -76.00 -56.00 6 3.69 13.24 * ++ ++ + Angle PHI MET 83 -75.00 -55.00 12 5.81 15.92 + + +++ +++ ++ +* Angle PSI MET 83 -52.00 -32.00 8 4.43 14.78 + *+ + + +++ Angle PSI LEU 84 -52.00 -32.00 15 7.06 15.66 ++*+++++ + +++ + ++ Angle PSI GLU 85 -54.00 -34.00 19 17.95 24.57 +++++++ +++++++++*++ Angle PSI LEU 86 -51.00 -31.00 10 7.02 16.51 +++ ++ + ++* + Angle PHI LEU 87 -77.00 -57.00 20 18.72 34.91 +++++++++*++++++++++ Angle PSI LEU 87 -51.00 -31.00 17 12.64 23.31 +++ +++ +*+ ++++++++ Angle PHI VAL 88 -78.00 -58.00 6 2.94 9.79 *++ ++ + Angle PSI GLU 90 -52.00 -32.00 6 3.69 10.37 + + ++ *+ Angle PHI GLN 91 -74.00 -54.00 17 9.55 14.49 +++*++++++ ++ ++ +++ Angle PSI PRO 97 132.20 154.90 20 19.63 21.82 +++++++++++*++++++++ Angle PSI PRO 98 -46.00 -28.00 19 7.74 18.42 +++++++++++++ ++*+++ Angle PHI GLU 99 -76.00 -56.00 20 14.72 18.06 ++++++*+++++++++++++ Angle PHI ILE 100 -73.00 -53.00 20 18.25 31.32 ++++++++++++++++*+++ Angle PHI GLN 101 -71.00 -51.00 13 5.46 9.19 + +++ ++ + ++* +++ Angle PSI ALA 102 -51.00 -31.00 6 4.15 7.63 + + + + * + Angle PHI GLU 113 -75.00 -55.00 18 7.43 10.96 +++* ++++ ++++++++++ Angle PSI ALA 115 -49.00 -29.00 12 5.56 8.13 + ++++ + +++ ++* Angle PSI ALA 116 -50.00 -30.00 8 4.31 7.51 + ++ ++* + + Angle PSI CYS 349 -51.00 -5.00 7 3.29 6.76 + ++ * + + + Angle PSI THR 356 -15.00 15.00 7 3.82 10.07 ++ + +*+ + Angle PHI LEU 362 -71.00 -51.00 11 5.09 11.16 ++ +*+ + +++ ++ Angle PHI GLU 367 -79.00 -59.00 6 4.37 16.86 * + +++ + Angle PSI LEU 368 -52.00 -32.00 11 5.34 13.28 +++ ++ ++ *++ + Angle PSI SER 379 155.00 175.00 8 3.85 8.96 +++ + + + * + Angle PHI LYS 380 -69.00 -49.00 15 6.48 10.76 ++ ++ ++ +++++*+++ Angle PSI LYS 380 -48.00 -28.00 8 5.10 17.81 ++ + +* + ++ Angle PSI GLU 381 -50.00 -30.00 12 5.34 11.63 ++ + +*+ + ++ +++ Angle PHI GLN 382 -76.00 -56.00 8 4.61 12.81 ++ +*+ + + + Angle PHI MET 383 -75.00 -55.00 11 5.95 16.41 + * + + +++ + +++ Angle PSI LEU 384 -52.00 -32.00 16 7.52 17.22 +* +++++++ +++ ++++ Angle PSI GLU 385 -54.00 -34.00 20 17.85 27.35 ++++++++++*+++++++++ Angle PSI LEU 386 -51.00 -31.00 12 7.39 16.79 ++ +++ + + + *+++ Angle PHI LEU 387 -77.00 -57.00 19 17.03 30.72 +++++++ +++++++*++++ Angle PSI LEU 387 -51.00 -31.00 14 10.62 20.45 +++ +++ +* + + ++++ Angle PHI VAL 388 -78.00 -58.00 8 3.77 10.37 * + + + + +++ Angle PSI GLU 390 -52.00 -32.00 8 4.18 8.92 ++ + + ++ * + Angle PHI GLN 391 -74.00 -54.00 18 9.20 15.11 *++++ ++++++++++ +++ Angle PSI GLN 391 -46.00 -26.00 8 4.45 8.99 + ++ * + + ++ Angle PSI PRO 397 132.20 154.90 20 19.53 22.16 +++++++++++*++++++++ Angle PSI PRO 398 -46.00 -28.00 19 7.15 17.03 ++++++++ +++++++*+++ Angle PHI GLU 399 -76.00 -56.00 20 14.27 17.98 +++++++*++++++++++++ Angle PHI ILE 400 -73.00 -53.00 20 17.28 27.46 ++++++++++++++++*+++ Angle PHI GLN 401 -71.00 -51.00 11 4.96 7.01 + + +* + ++++ ++ Angle PSI GLN 401 -51.00 -31.00 7 4.43 15.11 ++ + + + * + Angle PHI GLU 413 -75.00 -55.00 18 7.34 10.82 ++++++++++++++++ *+ Angle PSI ALA 415 -49.00 -29.00 14 5.91 9.73 + ++++*+ +++++ + + Angle PSI ALA 416 -50.00 -30.00 12 5.31 8.97 +++++ + + * ++ ++ 20 violated distance constraints. 58 violated angle constraints. RMSDs for residues 40..122: Average backbone RMSD to mean : 0.52 +/- 0.13 A (0.33..0.83 A; 20 structures) Average heavy atom RMSD to mean : 0.95 +/- 0.10 A (0.81..1.18 A; 20 structures)