Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 23.77 93 0.0341 0.84 15 29.6 0.24 8 2.2660 17.94 2 24.52 96 0.0343 0.85 18 31.2 0.26 10 2.3205 18.36 3 24.83 102 0.0348 0.80 17 30.5 0.26 9 2.3272 17.58 4 24.91 102 0.0352 0.83 15 29.6 0.26 8 2.3240 18.10 5 24.97 105 0.0351 0.78 12 30.2 0.26 9 2.3394 17.98 6 25.59 99 0.0354 0.85 19 31.3 0.27 8 2.2911 18.18 7 26.08 98 0.0348 0.83 23 33.8 0.30 10 2.4047 18.56 8 26.11 108 0.0359 0.85 16 32.7 0.28 9 2.3024 17.98 9 26.31 110 0.0354 0.82 18 33.5 0.28 10 2.4014 18.47 10 26.33 108 0.0362 0.78 15 30.6 0.25 8 2.3946 17.78 11 26.34 104 0.0353 0.84 20 33.9 0.32 9 2.3477 18.59 12 26.37 112 0.0357 0.84 15 33.3 0.33 8 2.3269 17.79 13 26.40 103 0.0359 0.83 18 31.7 0.36 9 2.3879 18.43 14 26.46 108 0.0358 0.82 20 32.2 0.27 10 2.3719 17.98 15 26.65 108 0.0354 0.82 23 33.3 0.28 11 2.4879 17.85 16 26.69 104 0.0356 0.86 18 34.4 0.30 12 2.4122 17.49 17 26.71 98 0.0347 0.85 22 34.3 0.30 13 2.5746 18.66 18 26.81 108 0.0360 0.81 18 32.4 0.27 11 2.4474 17.82 19 26.87 113 0.0362 0.82 17 32.3 0.27 10 2.4181 17.75 20 26.96 108 0.0356 0.84 23 33.4 0.28 11 2.4578 18.06 Ave 25.98 104 0.0354 0.83 18 32.2 0.28 10 2.3802 18.07 +/- 0.88 5 0.0006 0.02 3 1.5 0.03 1 0.0728 0.33 Min 23.77 93 0.0341 0.78 12 29.6 0.24 8 2.2660 17.49 Max 26.96 113 0.0362 0.86 23 34.4 0.36 13 2.5746 18.66 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H GLU 41 - HB2 GLU 41 3.33 14 0.17 0.25 *+ + +++++++++ ++ peak 736 Upper HA LEU 45 - QQD LEU 45 2.94 10 0.12 0.27 *+ ++ ++ ++ + + peak 764 Upper QD PHE 47 - QD1 LEU 65 4.39 17 0.39 0.57 +++++*+++ ++ ++ ++++ peak 2398 Upper QD PHE 47 - H ARG 70 4.91 20 0.42 0.54 +++++++++++++++*++++ peak 97 Upper HZ PHE 47 - H CYS 69 4.91 20 0.33 0.50 ++++++++++++*+++++++ peak 86 Upper HZ PHE 47 - HA GLN 391 4.64 9 0.20 0.34 +++ +++ +* + peak 87 Upper HB2 PHE 50 - QB ALA 395 5.03 6 0.18 0.32 + + *+ + + peak 11714 Upper QB HIS 51 - QB ALA 395 3.89 7 0.20 0.26 ++ + + + +* peak 18174 Upper H TYR 52 - QD TYR 52 3.89 20 0.28 0.29 +++++*++++++++++++++ peak 62 Upper QD TYR 52 - HB ILE 400 4.46 20 0.26 0.34 ++++++++++++*+++++++ peak 8342 Upper QE TYR 52 - QB ALA 395 4.44 20 0.58 0.65 +++++*++++++++++++++ peak 234 Upper QE TYR 52 - HG LEU 396 4.66 9 0.16 0.29 +*+ + +++ ++ peak 8331 Upper QB GLU 53 - QB ALA 61 4.28 16 0.31 0.44 ++++++++*++++ ++ + peak 8142 Upper QG GLU 53 - QB ALA 55 3.80 16 0.26 0.40 +++++++++++++ *+ + peak 2077 Upper H GLY 57 - QG GLU 60 4.87 7 0.19 0.27 + + + *++ + peak 824 Upper QG PRO 58 - QE PHE 392 4.18 18 0.22 0.26 +++*++ ++++++++++ ++ peak 10157 Upper H GLN 59 - HG LEU 62 5.16 20 0.81 0.86 +++++++++++++++*++++ peak 839 Upper HA GLN 59 - HB3 LEU 62 4.22 9 0.19 0.24 + ++ +*+ ++ + peak 1873 Upper QB GLN 59 - QB ALA 416 3.31 15 0.27 0.38 +++ +++++ ++ +++ *+ peak 18137 Upper H GLU 60 - QB ALA 63 4.66 20 0.37 0.45 +++++++++++++*++++++ peak 863 Upper QB ALA 61 - HZ PHE 392 4.37 20 0.28 0.35 ++++++++++++++++*+++ peak 10171 Upper H LEU 62 - HG LEU 62 3.31 20 0.67 0.70 ++++++++++*+++++++++ peak 884 Upper QQD LEU 62 - QG GLU 413 3.78 19 0.22 0.25 +++++++++++* +++++++ peak 8211 Upper QD2 LEU 62 - HG3 PRO 412 5.35 20 0.48 0.50 +++++++++++*++++++++ peak 18268 Upper QB ARG 66 - H VAL 388 5.12 19 0.30 0.39 +++++++*++++ +++++++ peak 2448 Upper H GLU 67 - H ARG 70 4.50 9 0.20 0.27 * ++ ++ + +++ peak 195 Upper HA CYS 69 - QQG VAL 388 4.20 20 0.34 0.45 ++++++++++++*+++++++ peak 13150 Upper QB TRP 72 - HZ3 TRP 72 4.23 20 0.41 0.42 ++++*+++++++++++++++ peak 214 Upper HZ2 TRP 72 - HG LEU 86 4.16 6 0.11 0.39 * +++ + + peak 3564 Upper HA PRO 75 - QQD LEU 384 4.13 10 0.21 0.34 ++ + +++ +* ++ peak 13007 Upper HD2 PRO 75 - HG LEU 384 4.02 7 0.16 0.39 + ++ *++ + peak 2684 Upper HA MET 83 - QE MET 83 3.98 11 0.19 0.30 ++++ * + ++ ++ + peak 8130 Upper HG LEU 84 - HD2 PRO 375 4.02 10 0.18 0.37 *+ + + +++++ + peak 12684 Upper QQD LEU 84 - HA PRO 375 4.13 9 0.19 0.33 *+ ++++ + + + peak 3007 Upper HA LEU 86 - H GLU 90 4.59 16 0.27 0.43 ++++++++ +++ +*++ + peak 3087 Upper H LEU 87 - HG LEU 87 4.00 20 0.49 0.61 ++++++++*+++++++++++ peak 3100 Upper H LEU 87 - QQD LEU 87 3.31 12 0.21 0.26 ++ ++ + ++* ++ ++ peak 1104 Upper H LEU 87 - QD1 LEU 87 3.78 19 0.50 0.56 ++++++++ +++++++*+++ peak 1104 Upper H VAL 88 - QB ARG 366 5.12 19 0.27 0.37 ++++++++*+++++++ +++ peak 12448 Upper QQG VAL 88 - QD PHE 92 3.89 9 0.19 0.23 + ++ + ++ + *+ peak 150 Upper QQG VAL 88 - HA CYS 369 4.20 20 0.32 0.42 +++++++++++++++++*++ peak 3150 Upper H PHE 92 - QB PRO 112 4.41 14 0.22 0.29 + ++++++ + + ++ *++ peak 1166 Upper QE PHE 92 - HA PRO 112 3.62 20 0.33 0.39 +++*++++++++++++++++ peak 111 Upper QE PHE 92 - QG PRO 358 4.18 12 0.21 0.24 ++++++ + + + *++ peak 157 Upper HZ PHE 92 - QB ALA 361 4.37 20 0.31 0.37 +++++++++*++++++++++ peak 171 Upper H LEU 93 - HG LEU 93 3.91 7 0.16 0.49 +++++ * + peak 2718 Upper QB ALA 95 - QE TYR 352 4.44 20 0.60 0.66 ++++++++*+++++++++++ peak 10234 Upper H LEU 96 - QG2 ILE 100 4.88 13 0.22 0.30 +++ + + + + ++* +++ peak 1673 Upper H LEU 96 - HA GLN 101 5.10 17 0.27 0.34 + +++*++++++++ ++++ peak 462 Upper HG LEU 96 - QE TYR 352 4.66 13 0.20 0.29 ++++*+++++++ + peak 18331 Upper QQD LEU 96 - H GLN 105 4.90 20 0.29 0.44 +++++++++++++++++++* peak 1220 Upper HA PRO 98 - HA GLN 101 4.79 20 0.69 0.72 +++++*++++++++++++++ peak 3433 Upper H ILE 100 - HG12 ILE 100 3.94 20 0.27 0.29 ++++++++++++++*+++++ peak 3492 Upper H ILE 100 - QD1 ILE 100 3.09 7 0.18 0.26 * ++ + +++ peak 232 Upper HB ILE 100 - QD TYR 352 4.46 17 0.25 0.31 ++*+++++++++++ + + + peak 18342 Upper H GLN 101 - HG2 GLN 101 4.28 20 0.25 0.27 +++++*++++++++++++++ peak 4109 Upper H GLN 101 - QG GLN 101 3.67 20 0.29 0.30 ++++++++++++++*+++++ peak 4109 Upper H VAL 104 - QB LEU 118 4.85 9 0.17 0.30 ++ ++*++ + + peak 3909 Upper HA VAL 104 - QD2 LEU 118 4.16 6 0.10 0.25 + + ++ +* peak 3938 Upper QB GLN 107 - H LEU 118 4.91 15 0.25 0.36 + ++++ +++++*+ +++ peak 3622 Upper H GLY 110 - QG GLU 114 4.46 20 0.23 0.32 ++++++++++*+++++++++ peak 1253 Upper HG3 PRO 112 - QD2 LEU 362 5.35 20 0.48 0.51 +++++++++++++++++++* peak 8268 Upper HA GLU 113 - H ALA 117 4.46 20 0.33 0.45 +++++++++++++++*++++ peak 575 Upper QG GLU 113 - QQD LEU 362 3.78 20 0.22 0.23 ++++++++++++*+++++++ peak 18211 Upper QB GLU 114 - H ALA 117 4.27 20 0.44 0.49 ++++++++++*+++++++++ peak 1292 Upper H ALA 115 - QQD LEU 362 4.63 6 0.18 0.22 + + + + *+ peak 1288 Upper QB ALA 116 - QB GLN 359 3.31 15 0.26 0.36 + ++ +++ ++++++*++ peak 8137 Upper HA LEU 118 - QD1 LEU 118 3.80 15 0.28 0.33 ++++++++++++ +* + peak 886 Upper H VAL 119 - HB VAL 119 3.35 6 0.08 0.26 + ++ *++ peak 1309 Upper H LEU 122 - HB3 LEU 122 3.37 20 0.22 0.27 +++++++++++++++++*++ peak 1327 Upper H GLU 341 - HB2 GLU 341 3.33 12 0.15 0.25 +++++ + * + ++ ++ peak 10736 Upper HA LEU 345 - QQD LEU 345 2.94 11 0.14 0.27 ++ +++++ + * ++ peak 10764 Upper QD PHE 347 - QD1 LEU 365 4.39 16 0.35 0.54 +++ + +++++*++ ++++ peak 12398 Upper QD PHE 347 - H ARG 370 4.91 20 0.44 0.50 ++++++++++++++*+++++ peak 10097 Upper HZ PHE 347 - H CYS 369 4.91 20 0.35 0.40 +++*++++++++++++++++ peak 10086 Upper H TYR 352 - QD TYR 352 3.89 20 0.28 0.29 +++++++++++++++++++* peak 10062 Upper QB GLU 353 - QB ALA 361 4.28 16 0.30 0.46 +++++++++ ++++ +* + peak 18142 Upper QG GLU 353 - QB ALA 355 3.80 15 0.26 0.44 ++++*++++ ++++ + + peak 12077 Upper HA THR 356 - QG2 THR 356 2.99 6 0.20 0.21 ++ + + *+ peak 10704 Upper H GLY 357 - QG GLU 360 4.87 7 0.19 0.26 ++ + + + +* peak 10824 Upper H GLN 359 - HG LEU 362 5.16 20 0.81 0.85 ++++++++++++++++*+++ peak 10839 Upper HA GLN 359 - HB3 LEU 362 4.22 7 0.20 0.27 + + + + + +* peak 11873 Upper H GLU 360 - QB ALA 363 4.66 20 0.37 0.48 ++++++++++++++++++*+ peak 10863 Upper H LEU 362 - HG LEU 362 3.31 20 0.67 0.71 +++++++++++++++++*++ peak 10884 Upper H GLU 367 - H ARG 370 4.50 7 0.19 0.24 + + + + *++ peak 10195 Upper QB TRP 372 - HZ3 TRP 372 4.23 20 0.41 0.41 +++++++++++*++++++++ peak 10214 Upper HA MET 383 - QE MET 383 3.98 12 0.18 0.30 +++ + ++++ ++ * + peak 18130 Upper HA LEU 386 - H GLU 390 4.59 15 0.28 0.42 +++* +++++++++++ peak 13087 Upper H LEU 387 - HG LEU 387 4.00 20 0.50 0.62 +++++++*++++++++++++ peak 13100 Upper H LEU 387 - QQD LEU 387 3.31 9 0.20 0.26 ++ + * ++ + ++ peak 11104 Upper H LEU 387 - QD1 LEU 387 3.78 18 0.47 0.54 +++*++ ++++++++++++ peak 11104 Upper QQG VAL 388 - QD PHE 392 3.89 11 0.21 0.42 +++ ++++ +* + + peak 10150 Upper H PHE 392 - QB PRO 412 4.41 16 0.23 0.29 +++++++ +*++++ +++ peak 11166 Upper QE PHE 392 - HA PRO 412 3.62 20 0.33 0.39 ++++*+++++++++++++++ peak 10111 Upper H LEU 393 - HG LEU 393 3.91 8 0.18 0.48 ++++ + +* + peak 12718 Upper H LEU 396 - QG2 ILE 400 4.88 16 0.23 0.29 ++*+ ++ +++++++ +++ peak 11673 Upper H LEU 396 - HA GLN 401 5.10 20 0.28 0.37 +++++++++++++*++++++ peak 10462 Upper HG LEU 396 - QQG VAL 419 3.59 7 0.16 0.40 ++ + ++ * + peak 13952 Upper QQD LEU 396 - H GLN 405 4.90 19 0.29 0.46 ++++++++++++++*+++ + peak 11220 Upper HA PRO 398 - HA GLN 401 4.79 20 0.69 0.72 +++*++++++++++++++++ peak 13433 Upper H ILE 400 - HG12 ILE 400 3.94 20 0.27 0.29 *+++++++++++++++++++ peak 13492 Upper H ILE 400 - QD1 ILE 400 3.09 7 0.19 0.25 + ++ + +* + peak 10232 Upper H GLN 401 - QG GLN 401 3.67 20 0.29 0.30 +++++++++++++++*++++ peak 14109 Upper H GLN 401 - HG2 GLN 401 4.28 20 0.25 0.27 +++++*++++++++++++++ peak 14109 Upper H VAL 404 - QB LEU 418 4.85 9 0.11 0.26 *+++ + + +++ peak 13909 Upper HA VAL 404 - QD2 LEU 418 4.16 6 0.13 0.25 +++ * ++ peak 13938 Upper HB VAL 404 - QQD LEU 418 2.75 7 0.10 0.29 ++* ++ + + peak 13930 Upper QB GLN 407 - H LEU 418 4.91 15 0.28 0.43 +++ ++ ++++++* ++ + peak 13622 Upper H GLY 410 - QG GLU 414 4.46 20 0.23 0.32 ++++++++++++++++*+++ peak 11253 Upper HA GLU 413 - H ALA 417 4.46 20 0.32 0.43 ++++++++++++++++++*+ peak 10575 Upper H GLU 414 - QQD LEU 418 4.80 10 0.25 0.42 +++ * +++ + + + peak 11278 Upper QB GLU 414 - H ALA 417 4.27 20 0.45 0.50 +++++++*++++++++++++ peak 11292 Upper HA ALA 415 - QQG VAL 419 3.77 7 0.13 0.44 *+ + ++ + + peak 13959 Upper HA LEU 418 - QD1 LEU 418 3.80 10 0.24 0.33 ++++ * + + +++ peak 10886 Upper H VAL 419 - HB VAL 419 3.35 7 0.09 0.26 +++ * + + + peak 11309 Upper H LEU 422 - HB3 LEU 422 3.37 20 0.23 0.28 ++++++++++*+++++++++ peak 11327 Upper HA LEU 422 - QD1 LEU 422 3.63 6 0.14 0.24 + * + + + + peak 10933 VdW HB2 TYR 52 - C ALA 395 2.50 10 0.20 0.26 +++ + *+ ++++ VdW O PRO 58 - CD2 LEU 62 2.90 20 0.24 0.26 ++++*+++++++++++++++ VdW CD1 LEU 62 - HB2 PRO 412 2.60 20 0.24 0.27 ++++++++*+++++++++++ VdW CG GLU 67 - C GLU 67 2.90 9 0.20 0.24 + +++ + +* + + VdW SG CYS 69 - C CYS 69 3.10 11 0.18 0.27 +++ *++ ++ ++ + VdW CG TRP 72 - C TRP 72 2.90 7 0.19 0.23 +++ + + *+ VdW CA LEU 84 - CD1 LEU 84 3.00 9 0.13 0.23 ++ + + ++ + * + VdW CG1 VAL 88 - C VAL 88 2.90 19 0.22 0.25 ++++++++*+++++++ +++ VdW C ALA 95 - HB2 TYR 352 2.50 6 0.19 0.24 + + ++ + * VdW HB3 LEU 96 - HD2 PRO 97 2.00 19 0.23 0.27 ++++ ++++++++++*++++ VdW O PRO 97 - CB GLN 101 2.90 6 0.18 0.25 ++ ++ * + VdW HB2 PRO 112 - CD1 LEU 362 2.60 20 0.24 0.26 +++++++++++++++*++++ VdW H LEU 118 - CG LEU 118 2.55 15 0.23 0.29 ++++++++++++ +* + VdW O PRO 358 - CD2 LEU 362 2.90 20 0.24 0.26 ++++++++++*+++++++++ VdW CG GLU 367 - C GLU 367 2.90 11 0.20 0.24 + *+ +++++ + + + VdW SG CYS 369 - C CYS 369 3.10 17 0.21 0.27 ++++ +++*++++++ + ++ VdW CG TRP 372 - C TRP 372 2.90 6 0.20 0.22 * ++ ++ + VdW N LEU 384 - CD1 LEU 384 3.05 6 0.11 0.24 * ++ + + + VdW CA LEU 384 - CD1 LEU 384 3.00 12 0.16 0.24 +++ ++++ + +* ++ VdW CG1 VAL 388 - C VAL 388 2.90 19 0.21 0.25 ++++++++++*+ +++++++ VdW HB3 LEU 396 - HD2 PRO 397 2.00 20 0.24 0.27 +++++++++++++++*++++ VdW H LEU 418 - CG LEU 418 2.55 11 0.20 0.28 ++++ * +++ +++ Angle PSI PRO 58 -41.00 -31.00 20 11.88 13.58 ++++++++++++*+++++++ Angle PHI GLN 59 -77.00 -57.00 20 9.38 10.72 ++++++++++++++++++*+ Angle PSI PRO 97 132.20 154.90 20 17.94 18.66 ++++++++++++++++*+++ Angle PHI ILE 100 -73.00 -53.00 20 8.33 9.37 +++++++++++++++*++++ Angle PHI VAL 104 -77.00 -57.00 6 3.43 6.11 ++ * + + + Angle PSI PRO 358 -41.00 -31.00 20 11.97 13.32 +++++++++++++++*++++ Angle PHI GLN 359 -77.00 -57.00 20 9.29 10.66 +++++++++++++++++++* Angle PSI PRO 397 132.20 154.90 20 17.83 18.47 ++++++++*+++++++++++ Angle PHI ILE 400 -73.00 -53.00 20 7.95 8.84 ++++++++++++++++*+++ 117 violated distance constraints. 9 violated angle constraints. RMSDs for residues 40..120: Average backbone RMSD to mean : 0.33 +/- 0.07 A (0.22..0.44 A; 20 structures) Average heavy atom RMSD to mean : 0.81 +/- 0.07 A (0.71..0.97 A; 20 structures)