Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 20.48 51 0.0419 2.16 4 19.1 0.26 3 1.2339 7.95 2 20.81 54 0.0426 2.23 8 20.9 0.30 3 1.1557 8.00 3 21.00 58 0.0420 2.24 8 22.7 0.28 5 1.3372 8.64 4 21.35 50 0.0420 2.15 7 21.9 0.27 6 1.2587 7.71 5 21.36 65 0.0428 2.08 10 22.7 0.28 6 1.2331 6.59 6 21.42 60 0.0409 2.05 9 23.9 0.35 5 1.2517 7.13 7 21.60 71 0.0429 1.99 7 23.9 0.33 5 1.5178 11.84 8 21.68 61 0.0416 2.13 11 23.6 0.32 4 1.2631 5.96 9 22.07 65 0.0416 1.86 9 24.5 0.35 7 1.5741 11.09 10 22.08 61 0.0424 2.16 7 23.1 0.27 3 1.2768 7.69 11 22.22 65 0.0443 2.37 8 21.3 0.29 2 1.2482 9.00 12 22.42 57 0.0418 2.11 9 23.9 0.32 3 1.3234 6.72 13 22.61 58 0.0431 2.18 11 24.8 0.34 8 1.4341 8.13 14 22.62 67 0.0449 2.24 5 22.2 0.28 4 1.2677 8.53 15 22.68 59 0.0430 2.29 8 24.5 0.28 9 1.6213 9.81 16 22.72 66 0.0424 2.12 12 25.4 0.30 4 1.2340 7.26 17 22.72 55 0.0434 2.18 9 24.0 0.32 2 1.2286 8.31 18 22.76 63 0.0416 1.93 10 24.3 0.32 7 1.5608 11.65 19 22.81 74 0.0428 1.87 8 26.7 0.36 6 1.5708 12.17 20 22.84 62 0.0441 2.22 10 23.6 0.28 4 1.3423 9.27 Ave 22.01 61 0.0426 2.13 9 23.4 0.31 5 1.3467 8.67 +/- 0.73 6 0.0010 0.13 2 1.7 0.03 2 0.1404 1.76 Min 20.48 50 0.0409 1.86 4 19.1 0.26 2 1.1557 5.96 Max 22.84 74 0.0449 2.37 12 26.7 0.36 9 1.6213 12.17 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 9 0.11 0.25 * + ++ + + +++ peak 736 Upper H GLU 41 - HB3 GLU 41 3.33 8 0.12 0.25 *+ + + + +++ peak 733 Upper QB ALA 43 - HD1 TRP 72 3.97 7 0.16 0.30 +++ *++ + peak 1651 Upper QD PHE 47 - QD1 LEU 65 4.39 20 0.43 0.54 +++++++++++++*++++++ peak 2398 Upper QD PHE 47 - H ARG 70 4.91 20 0.42 0.50 *+++++++++++++++++++ peak 97 Upper HZ PHE 47 - H CYS 69 4.91 20 0.27 0.38 ++++++*+++++++++++++ peak 86 Upper HZ PHE 47 - HA CYS 69 5.04 15 0.28 0.43 ++ +++++ * +++++++ peak 285 Upper H TYR 52 - QD TYR 52 3.89 20 0.28 0.28 ++++++++++++++*+++++ peak 62 Upper QD TYR 52 - QD1 LEU 396 4.54 6 0.18 0.23 * ++ ++ + peak 251 Upper QD TYR 52 - HB ILE 400 4.46 20 0.24 0.30 ++++++++++++++++++*+ peak 8342 Upper QE TYR 52 - QB ALA 395 4.44 20 0.56 0.58 ++++++++++++++++++*+ peak 234 Upper QB GLU 53 - QB ALA 61 4.28 18 0.31 0.47 ++++++++++++++ + +*+ peak 8142 Upper QG GLU 53 - QB ALA 55 3.80 19 0.24 0.29 ++++++++*+++++ +++++ peak 2077 Upper H GLN 59 - HG LEU 62 5.16 8 0.21 0.55 ++ + +++ *+ peak 839 Upper QG GLN 59 - QQD LEU 62 4.17 6 0.14 0.31 ++ + + * + peak 2276 Upper H GLU 60 - QB ALA 63 4.66 13 0.28 0.48 +*+++ +++ +++ ++ peak 863 Upper H LEU 62 - HG LEU 62 3.31 10 0.27 0.64 ++++ + +*+ ++ peak 884 Upper H LEU 62 - QQG VAL 388 4.96 9 0.20 0.46 + +++ ++ + +* peak 886 Upper HA LEU 62 - QD1 LEU 62 3.57 9 0.13 0.28 + + + +++ *++ peak 8304 Upper QD1 LEU 62 - H LEU 65 5.50 9 0.33 0.76 + + + +++ *++ peak 2306 Upper QD2 LEU 62 - H GLU 413 5.09 11 0.22 0.50 +++* + + +++ ++ peak 2316 Upper H GLU 67 - H ARG 70 4.50 7 0.19 0.24 ++* + ++ + peak 195 Upper QB TRP 72 - HZ3 TRP 72 4.23 20 0.40 0.41 ++++++*+++++++++++++ peak 214 Upper HZ2 TRP 72 - HA LEU 87 4.65 8 0.18 0.29 + * ++ ++++ peak 121 Upper HZ2 TRP 72 - QQD LEU 387 4.02 10 0.18 0.51 + +++ ++ * ++ + peak 192 Upper H LEU 73 - HD2 PRO 75 5.30 14 0.20 0.28 ++ ++ + ++ +*+ ++++ peak 2707 Upper QD1 LEU 73 - HA MET 83 4.81 11 0.22 0.57 ++ + ++ + ++++* peak 1924 Upper QQD LEU 73 - HG LEU 387 3.43 9 0.20 0.52 ++ + +* + ++ + peak 8278 Upper HD2 PRO 75 - HG LEU 384 4.02 11 0.25 0.57 + * + ++ ++ ++ + + peak 2684 Upper H GLU 76 - QB LYS 380 3.98 14 0.23 0.33 + ++++++ + + ++*++ peak 1014 Upper H GLU 76 - QQD LEU 384 5.28 9 0.17 0.30 ++ + + * +++ + peak 1008 Upper H ARG 78 - QG MET 83 4.80 8 0.28 0.71 + + + * ++ ++ peak 1022 Upper QD LYS 80 - QQD LEU 84 4.75 8 0.16 0.35 *+ + + ++ + + peak 2853 Upper HA LEU 84 - HG LEU 84 3.46 12 0.17 0.27 ++++++ + ++*++ peak 317 Upper QB LEU 84 - H ARG 370 4.72 6 0.15 0.38 + * ++ + + peak 8249 Upper HA GLU 85 - QG1 VAL 88 3.95 16 0.26 0.50 ++++++ + *+++++++ + peak 3032 Upper H LEU 86 - HB2 LEU 87 5.22 8 0.22 0.47 + ++ ++ * ++ peak 3105 Upper HA LEU 86 - H GLU 90 4.59 20 0.63 0.83 ++++++++++++++++*+++ peak 3087 Upper H LEU 87 - HG LEU 87 4.00 12 0.29 0.49 *+ ++ + ++++ +++ peak 3100 Upper H LEU 87 - QD1 LEU 87 3.78 20 0.52 0.58 +++++++++++++++++++* peak 1104 Upper H LEU 87 - QQD LEU 87 3.31 13 0.25 0.38 ++ +* +++ ++ ++++ peak 1104 Upper QQD LEU 87 - H GLN 91 4.23 13 0.24 0.54 + +++ +++++++*+ peak 1154 Upper HA VAL 88 - QB PRO 112 4.79 17 0.30 0.57 + + ++++*+++ +++++++ peak 3139 Upper QQG VAL 88 - HA CYS 369 4.20 10 0.19 0.30 +++ + + +*+++ peak 3150 Upper QB LEU 89 - H LEU 93 4.95 8 0.19 0.33 ++ + + + *++ peak 1175 Upper QB LEU 89 - QQD LEU 384 3.87 20 2.13 2.37 ++++++++++*+++++++++ peak 3169 Upper QQD LEU 89 - H ALA 116 4.58 10 0.20 0.36 ++ ++* + + + ++ peak 979 Upper H GLU 90 - QD PRO 112 4.99 20 0.31 0.42 ++++++++*+++++++++++ peak 411 Upper QE PHE 92 - HA PRO 112 3.62 18 0.25 0.44 ++++++++++++*+++ ++ peak 111 Upper QE PHE 92 - QG PRO 358 4.18 19 0.24 0.39 +++++++++++++*+++ ++ peak 157 Upper QB ALA 95 - QB HIS 351 3.91 20 0.29 0.34 ++++++++++++++*+++++ peak 8174 Upper H LEU 96 - QG2 ILE 100 4.88 9 0.19 0.24 * + ++ +++ ++ peak 1673 Upper H LEU 96 - HA GLN 101 5.10 18 0.27 0.37 +++++++++++++*++ ++ peak 462 Upper QQD LEU 96 - H GLN 105 4.90 20 0.29 0.39 +++++++++++*++++++++ peak 1220 Upper HA PRO 98 - HA GLN 101 4.79 20 0.72 0.74 ++++++++++++++*+++++ peak 3433 Upper H ILE 100 - HG12 ILE 100 3.94 20 0.25 0.27 +++++++++++++++*++++ peak 3492 Upper H ILE 100 - QD1 ILE 100 3.09 6 0.18 0.25 + + ++* + peak 232 Upper H GLN 101 - QG GLN 101 3.67 20 0.29 0.30 +++++++++++++++++*++ peak 4109 Upper H GLN 101 - HG2 GLN 101 4.28 20 0.25 0.27 +++++++++++++*++++++ peak 4109 Upper HA VAL 104 - QD2 LEU 118 4.16 9 0.14 0.28 + * + + + + ++ + peak 3938 Upper QB GLN 107 - H LEU 118 4.91 20 0.39 0.51 ++++++++++++++++*+++ peak 3622 Upper H GLY 110 - QG GLU 114 4.46 16 0.22 0.27 + ++++++++++++ + * + peak 1253 Upper HG3 PRO 112 - QD2 LEU 362 5.35 19 0.29 0.34 ++++++++++++* ++++++ peak 8268 Upper HA GLU 113 - H ALA 117 4.46 20 0.30 0.34 +++*++++++++++++++++ peak 575 Upper HA GLU 113 - QD1 LEU 362 4.41 16 0.23 0.31 ++++++++ +*++ +++ + peak 3837 Upper H GLU 114 - QQD LEU 118 4.80 14 0.28 0.47 *+ ++++++++ + ++ + peak 1278 Upper QB GLU 114 - H ALA 117 4.27 20 0.42 0.48 ++++++++++*+++++++++ peak 1292 Upper QB ALA 116 - QD1 LEU 362 3.61 9 0.18 0.24 +++*+ + +++ peak 1619 Upper HA LEU 118 - QD1 LEU 118 3.80 8 0.21 0.33 + + + + + + + * peak 886 Upper H LEU 122 - HB3 LEU 122 3.37 13 0.21 0.23 +++++ + *+ +++ + + peak 1327 VdW CG TRP 72 - C TRP 72 2.90 17 0.21 0.24 +++++ +++ +*+++++++ VdW CD1 TRP 72 - C TRP 72 3.10 17 0.28 0.36 ++ ++++++ +++++++*+ VdW CD1 TRP 72 - O TRP 72 2.90 6 0.17 0.27 ++ +* + + VdW CG1 VAL 88 - C VAL 88 2.90 15 0.18 0.25 +++++ + ++++++*+ + VdW O PRO 97 - CB GLN 101 2.90 10 0.21 0.26 ++ + ++ *+ +++ VdW H LEU 118 - CG LEU 118 2.55 6 0.16 0.28 + + + + + * VdW HA LEU 362 - CD1 LEU 362 2.60 15 0.20 0.28 ++++ +++++++ * + ++ VdW CD1 LEU 387 - C LEU 387 3.10 9 0.13 0.31 + +++ * + ++ + Angle PSI PRO 58 -41.00 -31.00 11 5.23 8.65 ++++ + + +++ +* Angle PHI GLN 59 -77.00 -57.00 6 2.46 6.72 ++ ++* + Angle PSI VAL 88 -55.00 -35.00 20 8.52 12.17 ++++++++++++++++++*+ Angle PHI LEU 89 -70.00 -50.00 6 4.32 8.89 + * + + ++ Angle PHI ILE 100 -73.00 -53.00 20 6.14 7.13 +++++*++++++++++++++ Angle PSI LEU 384 -52.00 -32.00 8 4.18 6.60 +++ ++ + *+ Angle PHI GLU 385 -75.00 -55.00 6 3.75 5.71 + + + + *+ 70 violated distance constraints. 7 violated angle constraints. RMSDs for residues 40..120: Average backbone RMSD to mean : 0.37 +/- 0.12 A (0.22..0.63 A; 20 structures) Average heavy atom RMSD to mean : 0.82 +/- 0.09 A (0.67..0.98 A; 20 structures)