Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 20.03 76 0.0301 0.76 14 26.3 0.28 8 1.6928 10.45 2 20.48 80 0.0298 0.75 20 29.5 0.31 9 1.6180 9.52 3 20.58 71 0.0300 0.77 18 27.5 0.30 9 1.7334 9.84 4 20.76 78 0.0304 0.77 19 29.9 0.30 9 1.6662 9.96 5 21.63 80 0.0304 0.79 15 29.1 0.32 10 1.7426 8.85 6 21.77 73 0.0302 0.76 16 29.6 0.31 6 1.6957 9.52 7 21.90 85 0.0309 0.79 17 31.2 0.35 7 1.7269 9.53 8 21.95 78 0.0312 0.81 21 31.0 0.36 14 1.8336 9.94 9 22.12 85 0.0317 0.76 13 29.8 0.33 10 1.8693 11.09 10 22.15 81 0.0309 0.76 13 29.9 0.31 10 1.7657 10.25 11 22.30 92 0.0311 0.78 14 28.8 0.30 8 1.5994 8.69 12 22.36 70 0.0307 0.76 17 31.6 0.31 8 1.6137 9.86 13 22.44 90 0.0312 0.76 15 28.7 0.31 10 1.7541 9.38 14 22.48 93 0.0315 0.76 22 32.3 0.30 6 1.5596 9.30 15 22.53 82 0.0305 0.75 17 31.7 0.33 8 1.6844 8.95 16 22.62 84 0.0312 0.77 14 30.5 0.35 11 1.7342 9.34 17 22.69 79 0.0323 0.74 18 30.4 0.30 8 1.7007 8.84 18 22.75 81 0.0306 0.77 20 30.3 0.33 9 1.8168 10.37 19 22.82 82 0.0316 0.78 12 29.1 0.33 8 1.7064 9.47 20 22.85 87 0.0309 0.76 17 31.2 0.32 5 1.5739 9.10 Ave 21.96 81 0.0309 0.77 17 29.9 0.32 9 1.7044 9.61 +/- 0.83 6 0.0006 0.02 3 1.4 0.02 2 0.0816 0.60 Min 20.03 70 0.0298 0.74 12 26.3 0.28 5 1.5596 8.69 Max 22.85 93 0.0323 0.81 22 32.3 0.36 14 1.8693 11.09 Cut 0.20 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 6 0.11 0.34 * + + + ++ peak 4152 Upper HA ARG 44 - QE PHE 47 5.50 13 0.21 0.35 + ++++ ++* +++ ++ peak 1843 Upper H LEU 45 - HG LEU 45 3.62 7 0.18 0.25 +*+ +++ + peak 686 Upper QD PHE 47 - H GLN 391 5.20 20 0.47 0.58 +++++++++++++++*++++ peak 97 Upper HZ PHE 47 - HA GLN 391 4.92 16 0.25 0.32 ++++++++*++ +++ + + peak 87 Upper HA PHE 50 - HB2 HIS 51 5.28 13 0.25 0.39 ++ ++ *++ ++ +++ + peak 2041 Upper QE PHE 50 - H LEU 62 5.17 17 0.24 0.40 + ++++++++ ++++*+++ peak 78 Upper QD TYR 52 - HG2 PRO 397 3.96 20 0.47 0.50 +++++++++++++++++++* peak 243 Upper QE TYR 52 - QB ALA 395 4.87 20 0.29 0.35 +++++++*++++++++++++ peak 18176 Upper QE TYR 52 - QG PRO 397 3.52 15 0.22 0.27 +++ ++++++ +++++* peak 231 Upper QB GLU 53 - QB ALA 61 4.54 19 0.29 0.34 ++++++* ++++++++++++ peak 8142 Upper QG GLU 53 - QB ALA 55 3.99 19 0.26 0.35 +++++++ *+++++++++++ peak 1710 Upper HB THR 56 - HG3 GLU 60 4.93 17 0.22 0.27 +++++ +*+ +++++++ ++ peak 2105 Upper H GLN 59 - HG LEU 62 5.50 20 0.46 0.51 +++++++++++*++++++++ peak 839 Upper H GLU 60 - QG GLU 60 3.73 20 0.25 0.28 +++++++*++++++++++++ peak 860 Upper HG2 GLU 60 - H GLN 64 5.50 12 0.21 0.34 +++++ +*+ +++ + peak 2244 Upper H LEU 62 - HG LEU 62 3.53 20 0.45 0.50 +++++++++++++++*++++ peak 884 Upper H LEU 62 - HB3 LEU 65 5.50 18 0.24 0.32 *++++++++ +++++++ ++ peak 4222 Upper H LEU 62 - QQG VAL 388 5.28 17 0.25 0.33 ++*+++ ++++++ ++++ + peak 886 Upper HG LEU 62 - H ALA 63 4.10 20 0.76 0.81 +++++++*++++++++++++ peak 1399 Upper QD2 LEU 62 - HG3 PRO 412 5.50 20 0.37 0.41 +++++++++++*++++++++ peak 18268 Upper HA ALA 63 - H GLU 67 4.15 10 0.22 0.48 + + + ++ ++*+ + peak 214 Upper H GLN 64 - QQD LEU 68 5.44 9 0.19 0.25 + + + +++ * + + peak 2513 Upper HG2 GLN 64 - H LEU 65 4.98 12 0.19 0.33 *++++ +++ +++ + peak 939 Upper HA ARG 66 - QQD LEU 387 4.51 20 0.59 0.72 ++++*+++++++++++++++ peak 2431 Upper H GLU 67 - H ARG 70 4.80 12 0.21 0.34 ++++ + *++ + +++ peak 195 Upper HA CYS 69 - H ARG 74 5.50 18 0.34 0.51 ++ ++++*++++++++ +++ peak 4237 Upper HA CYS 69 - QG1 VAL 388 4.59 20 0.68 0.77 ++*+++++++++++++++++ peak 2555 Upper HA ARG 70 - HB3 LEU 73 5.50 9 0.18 0.32 + ++ ++ *+ ++ peak 1904 Upper H TRP 72 - QD2 LEU 73 5.50 19 0.27 0.45 ++*++++ ++++++++++++ peak 1341 Upper HD1 TRP 72 - QQD LEU 73 4.16 7 0.17 0.25 ++ + + +*+ peak 226 Upper HD1 TRP 72 - QD1 LEU 73 4.73 14 0.25 0.43 + + *+ +++ +++++++ peak 226 Upper HD1 TRP 72 - QD1 LEU 86 4.55 7 0.13 0.36 + ++ + + *+ peak 3080 Upper QD1 LEU 73 - H MET 83 5.50 20 0.56 0.74 ++*+++++++++++++++++ peak 1421 Upper QD1 LEU 73 - H LEU 86 5.50 20 0.47 0.62 ++++++++++++++++++*+ peak 1100 Upper QD2 LEU 73 - H LEU 384 5.50 18 0.31 0.41 +++++++++++++++ ++ * peak 11082 Upper QD2 LEU 73 - HG LEU 387 4.59 9 0.20 0.29 + +++ +++* + peak 8184 Upper HD2 PRO 75 - HG LEU 384 4.35 14 0.25 0.48 +++++ ++++ +*+++ peak 2684 Upper H GLU 76 - QB LYS 380 4.23 6 0.19 0.38 + + +*+ + peak 1014 Upper QB LYS 80 - H GLU 376 4.23 7 0.20 0.47 + * +++ + + peak 11014 Upper HA MET 83 - QE MET 83 4.23 15 0.22 0.32 +++++*++ ++ +++ ++ peak 8130 Upper H LEU 84 - QD2 LEU 373 5.50 19 0.32 0.45 +++++++++++++++++* + peak 1082 Upper HG LEU 84 - HD2 PRO 375 4.35 15 0.26 0.58 ++++* ++++ + +++++ peak 12684 Upper HA GLU 85 - QG1 VAL 88 4.27 9 0.19 0.35 ++++ ++ * + + peak 3032 Upper H LEU 86 - HG LEU 86 4.00 7 0.12 0.34 ++ ++ + *+ peak 3075 Upper H LEU 86 - HB2 LEU 87 5.50 11 0.21 0.28 ++ + ++* ++ +++ peak 3105 Upper HA LEU 86 - H GLU 90 4.93 11 0.19 0.35 + + + +++ ++ ++* peak 408 Upper H LEU 87 - HG LEU 87 3.44 10 0.19 0.32 *+ + ++++ + ++ peak 1109 Upper HG LEU 87 - QD2 LEU 373 4.59 13 0.21 0.36 + ++ + + ++++*++ + peak 18184 Upper QQD LEU 87 - HA ARG 366 4.51 20 0.60 0.73 ++++*+++++++++++++++ peak 12431 Upper QQG VAL 88 - QD PHE 92 4.12 20 0.42 0.49 +++++++++*++++++++++ peak 150 Upper QQG VAL 88 - H LEU 362 5.28 16 0.25 0.33 ++++++ ++*+++ +++ + peak 10886 Upper QG1 VAL 88 - HA CYS 369 4.59 20 0.67 0.77 ++*+++++++++++++++++ peak 12555 Upper H GLN 91 - QD PHE 347 5.20 20 0.47 0.61 +++++++++++*++++++++ peak 10097 Upper HA GLN 91 - HZ PHE 347 4.92 16 0.25 0.32 ++*++ +++++ ++++ + + peak 10087 Upper H PHE 92 - QB PRO 112 4.70 15 0.22 0.30 + +++++ + ++++*+++ peak 1166 Upper QB ALA 95 - QE TYR 352 4.87 20 0.30 0.35 +++++++*++++++++++++ peak 8176 Upper QQD LEU 96 - H ILE 100 4.68 20 0.25 0.27 ++*+++++++++++++++++ peak 234 Upper HG2 PRO 97 - QD TYR 352 3.96 20 0.46 0.51 +++++++++++++++++++* peak 10243 Upper QG PRO 97 - QE TYR 352 3.52 17 0.23 0.28 +++++++++++++++ +* peak 10231 Upper HG3 PRO 112 - QD2 LEU 362 5.50 20 0.37 0.42 ++++++++++++*+++++++ peak 8268 Upper HA LEU 122 - QD1 LEU 122 3.23 20 0.28 0.32 ++++++++++++++++++*+ peak 565 Upper HA ARG 344 - QE PHE 347 5.50 12 0.20 0.34 + +++ + ++* ++ ++ peak 11843 Upper H LEU 345 - HG LEU 345 3.62 7 0.17 0.26 *+ +++ + + peak 10686 Upper HA PHE 350 - HB2 HIS 351 5.28 14 0.25 0.40 ++ ++ *++ ++ +++++ peak 12041 Upper QE PHE 350 - H LEU 362 5.17 14 0.21 0.34 + + +++++ ++++*+ + peak 10078 Upper QB GLU 353 - QB ALA 361 4.54 19 0.26 0.31 ++*++++ ++++++++++++ peak 18142 Upper QG GLU 353 - QB ALA 355 3.99 19 0.29 0.45 ++++++* ++++++++++++ peak 11710 Upper HB THR 356 - HG3 GLU 360 4.93 18 0.22 0.26 +++++ +*+ ++++++++++ peak 12105 Upper H GLN 359 - HG LEU 362 5.50 20 0.51 0.56 ++++*+++++++++++++++ peak 10839 Upper H GLU 360 - QG GLU 360 3.73 20 0.25 0.28 +++++++*++++++++++++ peak 10860 Upper HG2 GLU 360 - H GLN 364 5.50 7 0.19 0.29 ++ +* + + + peak 12244 Upper H LEU 362 - HG LEU 362 3.53 20 0.45 0.50 +++++*++++++++++++++ peak 10884 Upper H LEU 362 - HB3 LEU 365 5.50 19 0.24 0.30 ++++++++++++*++++++ peak 14222 Upper HG LEU 362 - H ALA 363 4.10 20 0.77 0.80 +++++++*++++++++++++ peak 11399 Upper HA ALA 363 - H GLU 367 4.15 11 0.22 0.50 + +++ ++ ++*+ + peak 10214 Upper H GLN 364 - QQD LEU 368 5.44 8 0.18 0.24 + + ++ + + * + peak 12513 Upper HG2 GLN 364 - H LEU 365 4.98 12 0.20 0.33 +*+++ + + ++++ + peak 10939 Upper H GLU 367 - H ARG 370 4.80 11 0.20 0.40 ++++ * +++ + + + peak 10195 Upper HA CYS 369 - H ARG 374 5.50 16 0.33 0.51 ++ ++ ++ +++++++ ++* peak 14237 Upper HA ARG 370 - HB3 LEU 373 5.50 11 0.20 0.32 + ++ ++ *++ +++ peak 11904 Upper H TRP 372 - QD2 LEU 373 5.50 19 0.27 0.43 ++*++++ ++++++++++++ peak 11341 Upper HD1 TRP 372 - QQD LEU 373 4.16 6 0.17 0.24 + + + *++ peak 10226 Upper HD1 TRP 372 - QD1 LEU 373 4.73 16 0.26 0.44 ++ ++ *+++ + +++++++ peak 10226 Upper HD1 TRP 372 - QD1 LEU 386 4.55 6 0.12 0.36 + * ++ ++ peak 13080 Upper HZ2 TRP 372 - HG LEU 386 4.50 6 0.12 0.28 * + ++ ++ peak 13564 Upper QD1 LEU 373 - H MET 383 5.50 20 0.55 0.74 ++*+++++++++++++++++ peak 11421 Upper QD1 LEU 373 - H LEU 386 5.50 20 0.49 0.63 ++++++++*+++++++++++ peak 11100 Upper H ARG 378 - QG MET 383 5.11 6 0.14 0.57 + + +++ * peak 11022 Upper HA MET 383 - QE MET 383 4.23 14 0.21 0.30 +++++*++ + + +++ + peak 18130 Upper HA GLU 385 - QG1 VAL 388 4.27 8 0.18 0.33 +*+ + + + + + peak 13032 Upper H LEU 386 - HG LEU 386 4.00 7 0.11 0.34 + * + ++ ++ peak 13075 Upper H LEU 386 - HB2 LEU 387 5.50 14 0.22 0.29 ++ +++ +* +++ ++++ peak 13105 Upper HA LEU 386 - H GLU 390 4.93 12 0.20 0.29 + ++ + +++ ++ *++ peak 10408 Upper H LEU 387 - HG LEU 387 3.44 8 0.18 0.28 +* ++++ ++ peak 11109 Upper QQG VAL 388 - QD PHE 392 4.12 20 0.41 0.47 ++++++++++++++*+++++ peak 10150 Upper H PHE 392 - QB PRO 412 4.70 12 0.22 0.30 ++ +++++ + +++* peak 11166 Upper QQD LEU 396 - H ILE 400 4.68 20 0.26 0.29 ++++++++*+++++++++++ peak 10234 Upper HA LEU 422 - QD1 LEU 422 3.23 20 0.28 0.31 ++++++++++++++++++*+ peak 10565 VdW CG HIS 51 - C HIS 51 2.90 7 0.12 0.24 ++ + + + * + VdW HD1 TYR 52 - HD3 PRO 397 2.00 9 0.13 0.30 + + + * + ++ + + VdW HD2 TYR 52 - HD3 PRO 397 2.00 11 0.16 0.30 + + + ++* +++ + + VdW CD1 LEU 62 - HB2 PRO 412 2.60 18 0.23 0.26 +++ *+++ +++++++++++ VdW SG CYS 69 - C CYS 69 3.10 12 0.16 0.27 ++*+ +++ +++ ++ VdW SG CYS 69 - N ARG 70 3.25 7 0.10 0.31 + + *+ ++ + VdW CD1 TRP 72 - C TRP 72 3.10 17 0.28 0.36 +++++++* + + +++++++ VdW HB3 PRO 75 - SD MET 83 2.80 11 0.18 0.30 ++*++ + ++ + ++ VdW HD3 PRO 97 - HD1 TYR 352 2.00 10 0.15 0.31 + ++ * + ++ +++ VdW HD3 PRO 97 - HD2 TYR 352 2.00 10 0.15 0.30 ++ *+ ++ ++ + + VdW HB2 PRO 112 - CD1 LEU 362 2.60 20 0.24 0.26 ++++*+++++++++++++++ VdW CA LEU 122 - CD2 LEU 122 3.00 19 0.20 0.21 ++++++++*+++++++++ + VdW CG HIS 351 - C HIS 351 2.90 6 0.12 0.24 ++ + + + * VdW H GLN 364 - HG2 GLN 364 1.95 6 0.07 0.21 * + ++++ VdW SG CYS 369 - C CYS 369 3.10 13 0.16 0.28 +++ +++ ++++ *++ VdW SG CYS 369 - N ARG 370 3.25 6 0.10 0.29 + + + + * + VdW CD1 TRP 372 - C TRP 372 3.10 17 0.28 0.35 +++++++* + + +++++++ VdW HB3 PRO 375 - SD MET 383 2.80 10 0.16 0.29 ++*++ + + +++ VdW CA LEU 384 - CD2 LEU 384 3.00 6 0.12 0.26 ++ + + + * VdW CD1 LEU 389 - C LEU 389 3.10 8 0.14 0.25 + + + ++ ++ * VdW CA LEU 422 - CD2 LEU 422 3.00 19 0.20 0.21 ++++++++++*+++++++ + Angle PHI GLN 59 -77.00 -57.00 20 9.61 11.09 ++++++++*+++++++++++ Angle PHI ALA 63 -76.00 -56.00 20 8.12 8.90 ++++++*+++++++++++++ Angle PSI PRO 98 -46.00 -28.00 18 5.28 5.87 ++++++++ ++++++++*+ Angle PSI PRO 358 -41.00 -31.00 13 5.13 6.28 ++++ +*+++ + + ++ Angle PHI GLN 359 -77.00 -57.00 20 7.50 9.06 +++++++++++++++++*++ Angle PHI ALA 363 -76.00 -56.00 20 8.08 8.69 ++++++++++*+++++++++ Angle PSI GLN 382 -48.00 -28.00 8 4.38 8.72 * + + ++ + + + Angle PSI PRO 398 -46.00 -28.00 16 5.23 5.80 ++*+++++++ ++++ ++ Angle PHI ILE 400 -73.00 -53.00 8 4.72 5.57 + ++ * + + ++ 99 violated distance constraints. 9 violated angle constraints. RMSDs for residues 40..120: Average backbone RMSD to mean : 0.34 +/- 0.08 A (0.19..0.58 A; 20 structures) Average heavy atom RMSD to mean : 0.79 +/- 0.05 A (0.68..0.91 A; 20 structures)