Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 11.90 73 0.0207 0.80 12 17.3 0.25 8 1.8905 16.68 2 12.26 69 0.0201 0.81 12 19.7 0.28 10 1.9814 17.14 3 12.29 71 0.0205 0.80 12 19.2 0.29 10 1.9683 17.21 4 12.31 61 0.0208 0.81 9 18.0 0.29 8 1.9044 17.06 5 12.49 67 0.0211 0.81 8 18.1 0.28 9 1.9741 17.20 6 12.56 93 0.0205 0.80 7 21.5 0.29 6 1.8066 16.64 7 12.81 95 0.0205 0.72 8 21.2 0.28 6 1.8638 16.98 8 13.05 101 0.0212 0.80 9 22.5 0.28 6 1.7711 16.41 9 13.05 92 0.0212 0.80 15 20.8 0.29 4 1.7930 16.89 10 13.21 93 0.0214 0.81 14 23.1 0.29 6 1.8100 16.77 11 13.26 87 0.0210 0.81 13 21.7 0.28 4 1.7425 16.70 12 13.35 92 0.0211 0.80 13 22.5 0.28 4 1.8075 16.69 13 13.44 95 0.0216 0.81 12 22.7 0.28 4 1.7774 16.55 14 13.50 91 0.0207 0.83 9 22.2 0.29 4 1.8247 16.89 15 13.80 102 0.0214 0.80 10 22.2 0.29 6 1.8302 16.66 16 13.89 108 0.0217 0.79 12 22.6 0.29 6 1.7658 16.65 17 13.98 98 0.0219 0.83 15 22.5 0.28 4 1.7804 17.00 18 14.02 100 0.0211 0.83 13 25.1 0.29 6 1.8617 16.92 19 14.04 87 0.0218 0.81 13 21.9 0.28 4 1.8182 16.79 20 14.08 100 0.0216 0.80 13 23.2 0.29 7 1.8434 16.49 Ave 13.17 89 0.0211 0.80 11 21.4 0.28 6 1.8407 16.82 +/- 0.67 13 0.0005 0.02 2 1.9 0.01 2 0.0691 0.23 Min 11.90 61 0.0201 0.72 7 17.3 0.25 4 1.7425 16.41 Max 14.08 108 0.0219 0.83 15 25.1 0.29 10 1.9814 17.21 Cut 0.10 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 19 0.16 0.21 ++ ++++++++*++++++++ peak 705 Upper QD PHE 47 - QG1 VAL 388 4.75 20 0.15 0.20 +*++++++++++++++++++ peak 4111 Upper QE PHE 47 - QQD LEU 62 5.44 13 0.09 0.17 +++ +++*++++ ++ peak 2310 Upper QE PHE 47 - HG LEU 65 3.76 20 0.28 0.30 +++++++++++++++++*++ peak 317 Upper HZ PHE 47 - HB3 LEU 387 5.50 15 0.11 0.14 + + +++++++ + +*++ + peak 3105 Upper HZ PHE 47 - HB VAL 388 4.03 20 0.25 0.31 +++*++++++++++++++++ peak 290 Upper QD TYR 52 - QD1 LEU 396 4.32 20 0.53 0.58 ++++++++++++++++*+++ peak 251 Upper QE TYR 52 - QB ALA 395 4.23 20 0.35 0.44 *+++++++++++++++++++ peak 234 Upper QE TYR 52 - HB3 LEU 396 3.47 11 0.11 0.15 *+++ + + + +++ + peak 8330 Upper H GLY 57 - QG GLU 60 5.34 7 0.11 0.41 ++ + ++ *+ peak 824 Upper HD2 PRO 58 - QE2 GLN 59 4.24 14 0.11 0.16 +++ +++++++*+++ peak 843 Upper HA GLN 59 - H ALA 63 4.78 15 0.13 0.20 ++*++++++++++++ peak 2216 Upper QB GLN 59 - QB ALA 416 3.94 6 0.07 0.14 +* + + ++ peak 8137 Upper QG GLN 59 - QQD LEU 62 4.72 14 0.24 0.36 ++* +++++++++++ peak 2207 Upper QE2 GLN 59 - QQD LEU 62 4.46 15 0.09 0.14 +++*+++++++++++ peak 857 Upper H LEU 62 - HG LEU 62 3.15 20 0.43 0.77 *+++++++++++++++++++ peak 884 Upper H LEU 62 - QD1 LEU 62 3.84 15 0.19 0.26 ++++++++++*++++ peak 889 Upper HG LEU 62 - HG2 PRO 412 4.14 20 0.39 0.46 +++++++++++++*++++++ peak 3779 Upper QQD LEU 62 - HA LEU 389 4.05 15 0.17 0.24 +*+++++++++++++ peak 8214 Upper QQD LEU 62 - H PHE 392 4.57 10 0.08 0.13 *+ +++ ++ +++ peak 2317 Upper QD1 LEU 62 - QE PHE 392 4.09 15 0.25 0.35 +++++++++++++*+ peak 8307 Upper QQD LEU 62 - H LEU 393 4.96 15 0.11 0.17 +++++*+++++++++ peak 1173 Upper QD1 LEU 62 - HA ALA 416 5.50 20 0.20 0.29 ++++++++++*+++++++++ peak 3885 Upper QQD LEU 62 - H ALA 417 5.44 17 0.13 0.22 + ++++*+++++++++++ peak 1299 Upper H GLN 64 - QD2 LEU 65 5.50 19 0.15 0.19 +++++*++++++++++++ + peak 2407 Upper HA ARG 66 - QQD LEU 387 4.46 20 0.16 0.21 +++++*++++++++++++++ peak 2431 Upper QB ARG 66 - QQG VAL 388 2.98 8 0.08 0.13 +*+ + + + ++ peak 3145 Upper HG2 ARG 70 - HB2 LEU 73 4.94 7 0.09 0.13 *++ ++++ peak 1897 Upper H TRP 72 - QD2 LEU 73 5.50 20 0.26 0.50 ++++++*+++++++++++++ peak 1341 Upper HB2 TRP 72 - HB2 LEU 73 5.50 20 0.80 0.83 +++++++++++++++++*++ peak 2636 Upper HB2 TRP 72 - H ARG 74 5.50 20 0.25 0.34 +++++++++++++++++++* peak 2647 Upper HD1 TRP 72 - QQD LEU 73 4.22 20 0.33 0.52 ++++++++++++++++++*+ peak 227 Upper HZ2 TRP 72 - QQD LEU 387 3.94 17 0.14 0.18 +++ +++++ ++++++++ * peak 8227 Upper HH2 TRP 72 - H GLU 90 5.50 13 0.11 0.16 + + ++++++ * +++ + peak 402 Upper H LEU 73 - HD2 PRO 75 5.50 15 0.14 0.19 +++ + ++ ++++*+++ + peak 2707 Upper HB3 LEU 73 - H MET 83 5.50 14 0.11 0.25 +++ + +++++++ ++* peak 1076 Upper QD2 LEU 73 - QB LEU 384 4.59 14 0.21 0.49 +++++ +++++* +++ peak 2938 Upper QD2 LEU 73 - HG LEU 387 4.12 13 0.10 0.17 ++* + + +++ ++++ + peak 8184 Upper HD3 PRO 75 - HG LEU 384 3.73 7 0.11 0.34 * + ++++ + peak 2677 Upper QB LEU 84 - QD2 LEU 373 4.59 14 0.18 0.38 +++*+ ++++++ +++ peak 2938 Upper HG LEU 84 - HD3 PRO 375 3.73 7 0.12 0.40 + +* +++ + peak 2677 Upper H GLU 85 - QG1 VAL 88 5.50 20 0.28 0.34 ++++++++++*+++++++++ peak 1090 Upper H LEU 87 - QG1 VAL 88 5.50 20 0.19 0.22 +++++++++++++++++++* peak 1105 Upper HB3 LEU 87 - HZ PHE 347 5.50 14 0.11 0.14 + + ++++++++++* + peak 3105 Upper HG LEU 87 - QD2 LEU 373 4.12 14 0.11 0.18 ++* + ++ +++ ++++ + peak 8184 Upper QQD LEU 87 - HA ARG 366 4.46 19 0.16 0.20 ++++ +++++++++*+++++ peak 2431 Upper QQD LEU 87 - HZ2 TRP 372 3.94 18 0.14 0.18 + ++++++++++++*+++ + peak 8227 Upper HB VAL 88 - HZ PHE 347 4.03 20 0.25 0.31 *+++++++++++++++++++ peak 290 Upper QG1 VAL 88 - QD PHE 347 4.75 20 0.15 0.20 +*++++++++++++++++++ peak 4111 Upper QQG VAL 88 - QB ARG 366 2.98 7 0.07 0.12 ++++ + + * peak 3145 Upper HA LEU 89 - QQD LEU 362 4.05 15 0.17 0.25 +++++++++*+++++ peak 8214 Upper HB3 LEU 89 - HA PRO 112 5.46 14 0.10 0.15 + ++++++++++*++ peak 3741 Upper QD1 LEU 89 - H SER 111 4.59 9 0.08 0.16 ++ + +*++ ++ peak 1264 Upper H PHE 92 - QQD LEU 362 4.57 10 0.08 0.13 *++++ + ++ + + peak 2317 Upper QE PHE 92 - QD1 LEU 362 4.09 15 0.24 0.35 ++++*++++++++++ peak 8307 Upper HZ PHE 92 - H VAL 119 5.24 7 0.06 0.14 ++ + + + *+ peak 627 Upper H LEU 93 - QQD LEU 362 4.96 15 0.11 0.16 *++++++++++++++ peak 1173 Upper QB ALA 95 - QE TYR 352 4.23 20 0.37 0.45 +++++++++++++++++++* peak 234 Upper H LEU 96 - HA GLN 101 5.46 16 0.12 0.16 ++ + +++++++*+++++ peak 462 Upper HB3 LEU 96 - QE TYR 352 3.47 11 0.11 0.17 +*+++ + +++ + + peak 8330 Upper QD1 LEU 96 - HG12 ILE 100 5.50 10 0.09 0.21 +++*++ + + + + peak 3470 Upper QD1 LEU 96 - H ALA 102 5.50 20 0.14 0.18 +++*++++++++++++++++ peak 1212 Upper QD1 LEU 96 - QD TYR 352 4.32 20 0.53 0.60 ++++++++++++++++*+++ peak 251 Upper QD2 LEU 96 - H ILE 100 5.50 18 0.18 0.31 +++ +++++++++*+++++ peak 284 Upper H GLN 107 - QD2 LEU 118 5.50 6 0.07 0.12 + + + ++* peak 3915 Upper HG2 PRO 112 - HG LEU 362 4.14 20 0.40 0.48 +++++++++*++++++++++ peak 3779 Upper HA ALA 116 - QD1 LEU 362 5.50 20 0.20 0.27 ++++++++++++*+++++++ peak 3885 Upper QB ALA 116 - QB GLN 359 3.94 7 0.07 0.13 ++* + + ++ peak 8137 Upper H ALA 117 - QQD LEU 362 5.44 15 0.12 0.17 +++*+++++++++++ peak 1299 Upper H LEU 118 - QG1 VAL 119 5.50 7 0.07 0.21 + *+ + + ++ peak 8239 Upper H LEU 118 - QQG VAL 119 4.20 7 0.04 0.15 + ++ + + +* peak 8239 Upper H ARG 344 - HD2 ARG 344 5.50 18 0.16 0.24 ++ ++++++++++++*+++ peak 705 Upper QE PHE 347 - QQD LEU 362 5.44 14 0.09 0.16 +++ +++*+++++++ peak 2310 Upper QE PHE 347 - HG LEU 365 3.76 19 0.27 0.30 ++++ ++++++++++++*++ peak 317 Upper H GLY 357 - QG GLU 360 5.34 7 0.11 0.42 ++ + ++ * + peak 824 Upper HD2 PRO 358 - QE2 GLN 359 4.24 14 0.11 0.16 +++ +++*+++++++ peak 843 Upper HA GLN 359 - H ALA 363 4.78 15 0.13 0.19 ++++*++++++++++ peak 2216 Upper QG GLN 359 - QQD LEU 362 4.72 14 0.24 0.36 +++ ++++++++++* peak 2207 Upper QE2 GLN 359 - QQD LEU 362 4.46 15 0.09 0.14 +++*+++++++++++ peak 857 Upper H LEU 362 - HG LEU 362 3.15 20 0.43 0.77 *+++++++++++++++++++ peak 884 Upper H LEU 362 - QD1 LEU 362 3.84 15 0.19 0.26 +++++++++++*+++ peak 889 Upper H GLN 364 - QD2 LEU 365 5.50 17 0.14 0.17 + + ++*++++++++++++ peak 2407 Upper HG2 ARG 370 - HB2 LEU 373 4.94 9 0.09 0.12 +*++ +++++ peak 1897 Upper H TRP 372 - QD2 LEU 373 5.50 20 0.26 0.50 ++++++*+++++++++++++ peak 1341 Upper HB2 TRP 372 - HB2 LEU 373 5.50 20 0.80 0.83 +++++++++++++*++++++ peak 2636 Upper HB2 TRP 372 - H ARG 374 5.50 20 0.25 0.35 +++++++++++++++++++* peak 2647 Upper HD1 TRP 372 - QQD LEU 373 4.22 20 0.33 0.53 ++++++++++++++++++*+ peak 227 Upper HH2 TRP 372 - H GLU 390 5.50 17 0.11 0.15 + + ++++ +++*+++++++ peak 402 Upper H LEU 373 - HD2 PRO 375 5.50 15 0.14 0.20 +++ ++ +* ++++++ ++ peak 2707 Upper HB3 LEU 373 - H MET 383 5.50 11 0.10 0.18 +++ + + +++ +*+ peak 1076 Upper H GLU 385 - QG1 VAL 388 5.50 20 0.29 0.34 ++++++++++*+++++++++ peak 1090 Upper H LEU 387 - QG1 VAL 388 5.50 20 0.19 0.22 +++++++++*++++++++++ peak 1105 Upper HB3 LEU 389 - HA PRO 412 5.46 13 0.10 0.17 ++*+++++ +++++ peak 3741 Upper HZ PHE 392 - H VAL 419 5.24 12 0.08 0.14 +++++ ++++ *++ peak 627 Upper HZ PHE 392 - H ASP 420 5.33 9 0.08 0.13 +++* + + + ++ peak 628 Upper H LEU 396 - HA GLN 401 5.46 16 0.12 0.16 + +++++*+++++++++ peak 462 Upper QD1 LEU 396 - HG12 ILE 400 5.50 11 0.11 0.21 +++* + ++ +++ + peak 3470 Upper QD1 LEU 396 - H ALA 402 5.50 19 0.15 0.18 ++++*+++++++++++ +++ peak 1212 Upper QD2 LEU 396 - H ILE 400 5.50 17 0.16 0.22 ++ ++++++++++*++++ peak 284 Upper H GLN 407 - QD2 LEU 418 5.50 10 0.08 0.13 + +++ +++ *++ peak 3915 VdW HZ PHE 47 - HA VAL 388 2.00 13 0.21 0.23 +++ + + ++++* + ++ VdW CD1 LEU 62 - HB2 PRO 412 2.60 20 0.27 0.29 ++++++++*+++++++++++ VdW CD1 TRP 72 - C TRP 72 3.10 9 0.19 0.25 + +++++ ++* VdW O LEU 73 - C ARG 74 2.80 17 0.23 0.27 +++++ +*++++++ ++++ VdW HA VAL 88 - HZ PHE 347 2.00 12 0.21 0.25 ++++ * + + + + + ++ VdW HB3 LEU 96 - HD2 PRO 97 2.00 20 0.25 0.29 ++*+++++++++++++++++ VdW HB2 PRO 112 - CD1 LEU 362 2.60 20 0.27 0.29 ++++++++++++++*+++++ VdW CG1 VAL 119 - C VAL 119 2.90 7 0.07 0.21 + ++ * + ++ VdW CD1 TRP 372 - C TRP 372 3.10 8 0.19 0.25 + ++++ ++* VdW O LEU 373 - C ARG 374 2.80 17 0.22 0.25 +*+++ ++++++++ ++++ VdW HB2 LEU 389 - HD3 PRO 412 2.00 7 0.16 0.22 + ++++ * + VdW HB3 LEU 396 - HD2 PRO 397 2.00 20 0.26 0.29 ++*+++++++++++++++++ VdW H LEU 418 - CG LEU 418 2.55 10 0.18 0.22 + +*+ ++ + +++ Angle PSI PRO 97 132.20 154.90 20 16.70 17.13 ++++*+++++++++++++++ Angle PSI PRO 98 -46.00 -28.00 20 5.84 6.41 ++++++++++++++++*+++ Angle PHI ILE 100 -73.00 -53.00 11 5.04 5.99 +++ +++ + ++ + * Angle PSI PRO 397 132.20 154.90 20 16.80 17.21 ++*+++++++++++++++++ Angle PSI PRO 398 -46.00 -28.00 20 5.85 6.67 ++*+++++++++++++++++ Angle PHI ILE 400 -73.00 -53.00 11 5.09 6.68 +*+ +++ + ++ + + 100 violated distance constraints. 6 violated angle constraints. RMSDs for residues 40..122: Average backbone RMSD to mean : 0.26 +/- 0.09 A (0.15..0.45 A; 20 structures) Average heavy atom RMSD to mean : 0.63 +/- 0.06 A (0.51..0.75 A; 20 structures)