Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 25.51 88 0.0533 1.93 18 21.4 0.32 11 2.6398 26.34 2 25.57 92 0.0516 1.20 25 22.8 0.41 12 2.8333 25.45 3 26.06 97 0.0544 1.95 14 20.6 0.31 13 2.7997 26.86 4 26.07 95 0.0541 1.91 18 21.1 0.32 12 2.6649 26.05 5 26.38 93 0.0544 1.95 19 22.1 0.31 12 2.6094 25.20 6 26.73 96 0.0550 1.99 23 21.1 0.44 10 2.4751 22.34 7 26.78 99 0.0550 1.92 15 20.8 0.31 13 2.7859 26.74 8 27.28 96 0.0521 1.12 28 24.8 0.47 12 2.8597 26.52 9 27.29 98 0.0557 1.94 19 21.7 0.32 12 2.7036 26.65 10 27.50 96 0.0556 1.95 22 23.6 0.31 14 2.6410 25.82 11 27.52 97 0.0525 1.08 26 23.4 0.47 15 2.9662 26.05 12 27.69 100 0.0550 1.95 23 24.8 0.33 10 2.7008 25.91 13 27.89 98 0.0537 1.24 28 25.8 0.42 12 2.7495 25.31 14 28.37 93 0.0557 1.90 26 23.9 0.48 13 2.6909 26.59 15 28.54 98 0.0560 1.98 26 23.9 0.46 10 2.5258 20.76 16 28.68 90 0.0554 1.87 27 24.9 0.38 12 2.7452 26.26 17 28.81 95 0.0557 1.19 28 25.5 0.35 12 2.7749 26.09 18 28.88 99 0.0573 1.95 22 22.3 0.32 12 2.6838 25.66 19 29.20 94 0.0538 1.11 24 26.9 0.47 15 2.9621 25.06 20 29.48 105 0.0564 1.09 25 24.0 0.46 12 2.7053 26.20 Ave 27.51 96 0.0546 1.66 23 23.3 0.38 12 2.7258 25.59 +/- 1.19 4 0.0014 0.38 4 1.8 0.07 1 0.1214 1.46 Min 25.51 88 0.0516 1.08 14 20.6 0.31 10 2.4751 20.76 Max 29.48 105 0.0573 1.99 28 26.9 0.48 15 2.9662 26.86 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 19 0.25 0.27 ++++++++* ++++++++++ peak 736 Upper HB3 PHE 47 - QD2 LEU 68 5.24 14 0.32 0.51 + ++++++ +++ ++ *+ peak 2508 Upper QD PHE 47 - HG LEU 65 3.95 14 0.20 0.27 +++++ ++* + + ++ ++ peak 305 Upper QD PHE 47 - H ARG 70 4.91 17 0.24 0.37 +++++++++++++*+ ++ peak 97 Upper QE PHE 47 - HG LEU 68 5.50 6 0.17 0.33 + *+ + ++ peak 2527 Upper H PHE 50 - H HIS 51 4.35 20 0.26 0.27 ++++++++*+++++++++++ peak 140 Upper HA PHE 50 - HB2 HIS 51 4.88 20 0.33 0.36 ++++++++++++++*+++++ peak 2041 Upper HA PHE 50 - HB3 HIS 51 4.88 20 0.51 0.54 ++++++++++++++++*+++ peak 2038 Upper QE PHE 50 - QD TYR 52 3.63 19 0.31 0.37 ++++++++ ++++++*++++ peak 60 Upper QE PHE 50 - H LEU 62 4.88 11 0.20 0.26 + ++ *+ + ++ + ++ peak 78 Upper QD TYR 52 - QB PRO 58 3.68 20 0.34 0.38 +++++++*++++++++++++ peak 245 Upper QG GLU 54 - H GLY 57 5.00 18 0.23 0.27 ++++++ +*++ ++++++++ peak 825 Upper HA THR 56 - HB THR 56 2.40 6 0.20 0.23 +++ + + * peak 110 Upper HA THR 56 - H GLY 57 3.19 20 0.22 0.23 ++++++++*+++++++++++ peak 819 Upper H GLY 57 - H GLU 60 5.28 6 0.16 0.33 +++ * + + peak 398 Upper H GLY 57 - QG GLU 60 4.87 20 0.30 0.44 ++++++++*+++++++++++ peak 824 Upper QB GLN 59 - H LEU 62 4.22 20 0.53 0.56 +++++++*++++++++++++ peak 881 Upper QG GLN 59 - QQD LEU 62 4.17 17 0.19 0.25 ++++++ + +++++*++ ++ peak 2276 Upper H GLU 60 - HG2 GLU 60 4.27 6 0.08 0.33 +*+ + + + peak 2245 Upper H GLU 60 - HA ALA 61 4.77 20 0.54 0.59 +++++++++++++++++*++ peak 2256 Upper HB2 GLU 60 - H ALA 61 3.76 6 0.08 0.30 ++* + + + peak 891 Upper QG GLU 60 - H ALA 61 4.17 14 0.28 0.41 + ++ ++++ ++ ++*++ peak 890 Upper QB ALA 61 - HG LEU 62 4.71 19 0.32 0.36 +++*++++ +++++++++++ peak 2282 Upper H LEU 62 - HG LEU 62 3.31 19 0.54 0.58 +++++++* +++++++++++ peak 884 Upper QB ALA 63 - H LEU 65 4.20 19 0.24 0.31 ++++++*++++++ ++++++ peak 1698 Upper HB3 GLN 64 - H LEU 65 3.80 18 0.24 0.37 ++++++++*+ +++++++ + peak 2348 Upper QQD LEU 65 - H LEU 68 4.58 20 0.27 0.32 +++++++++++++*++++++ peak 979 Upper H GLU 67 - H ARG 70 4.50 12 0.21 0.43 + +++ ++*++++ + peak 195 Upper H LEU 68 - QD1 LEU 68 3.92 6 0.13 0.23 + ++ * ++ peak 971 Upper QQD LEU 68 - H CYS 69 3.68 7 0.14 0.25 + + ++ * ++ peak 2535 Upper QD2 LEU 68 - H CYS 69 4.26 17 0.22 0.26 ++++++++ +++ +*++++ peak 2535 Upper H TRP 72 - QQD LEU 73 4.32 14 0.23 0.34 + +++++++++ *+ + + peak 1926 Upper H TRP 72 - HA ARG 74 5.00 20 0.44 1.02 ++++++++++++++*+++++ peak 2671 Upper QB TRP 72 - HZ3 TRP 72 4.12 20 0.54 0.56 +++++++++++++++*++++ peak 212 Upper HE3 TRP 72 - QB LEU 73 4.23 12 0.20 0.33 ++ ++++ + + + ++ * peak 208 Upper H ARG 74 - QQG VAL 77 4.93 7 0.13 0.52 + + +*++ + peak 1739 Upper H ARG 74 - QQD LEU 84 4.40 18 0.36 0.94 ++++++ ++ +++*++++++ peak 3026 Upper HA PRO 75 - QQD LEU 84 4.13 19 0.67 1.24 ++++++++++++* ++++++ peak 3007 Upper H VAL 77 - QB ARG 78 4.14 20 0.53 0.62 ++++++++++++++++*+++ peak 1019 Upper H ARG 78 - HD3 ARG 78 4.98 10 0.18 0.24 + ++*++ ++ + + peak 1021 Upper H SER 79 - H GLN 82 4.18 17 0.28 0.53 +++++++ +++++*++ + + peak 340 Upper HA SER 79 - H GLU 81 4.05 9 0.15 0.33 ++ + ++ *+ ++ peak 344 Upper HA LYS 80 - QD LYS 80 3.89 9 0.15 0.26 + *++ ++ + ++ peak 284 Upper QB LYS 80 - H GLU 81 3.12 7 0.20 0.47 + + ++ ++ * peak 1049 Upper QD LYS 80 - QQD LEU 84 4.75 13 0.22 0.38 * +++++ ++++ +++ peak 2853 Upper H GLN 82 - QG MET 83 5.34 11 0.34 0.84 + ++ + +++ + * ++ peak 2982 Upper HA GLN 82 - H GLU 85 3.92 6 0.19 0.52 + *++++ peak 385 Upper H MET 83 - QB LEU 84 4.91 7 0.15 0.56 + + * + + ++ peak 3014 Upper HA MET 83 - QE MET 83 3.74 13 0.21 0.35 + *++++ ++ + +++ + peak 1640 Upper HA MET 83 - QD1 LEU 86 4.28 6 0.15 0.40 + + + + +* peak 3062 Upper HA LEU 84 - HG LEU 84 3.46 16 0.28 0.64 + ++++++++*+ ++ +++ peak 317 Upper QB LEU 84 - H LEU 86 4.07 7 0.18 0.37 + + + * + ++ peak 3009 Upper QB LEU 84 - H LEU 87 4.55 20 0.44 0.51 ++++++*+++++++++++++ peak 3011 Upper QB LEU 84 - HA VAL 88 4.65 15 0.23 0.34 + *++ ++++++ + ++++ peak 3138 Upper HG LEU 84 - H GLU 85 4.35 13 0.21 0.52 + +++++ ++ + ++* + peak 3021 Upper QQD LEU 84 - QB LEU 89 3.87 20 1.65 1.99 +++++*++++++++++++++ peak 3169 Upper H GLU 85 - H LEU 87 4.77 17 0.24 0.27 +++++ *+++++++ ++++ peak 357 Upper H GLU 85 - HB VAL 88 3.32 20 0.39 0.61 ++++++++++++++*+++++ peak 1084 Upper HA GLU 85 - QG2 VAL 88 3.95 13 0.32 0.67 + +++*+ ++ + +++ + peak 3151 Upper H LEU 86 - QQD LEU 86 3.43 9 0.21 0.24 + + * + + + + ++ peak 3077 Upper H LEU 86 - QD2 LEU 86 3.92 19 0.25 0.28 +++++++++++++++*+++ peak 3077 Upper H LEU 86 - HB VAL 88 3.96 20 0.40 0.55 +++++++++++++++++++* peak 1092 Upper HA LEU 86 - H LEU 89 4.62 18 0.31 0.39 +++++ ++++++++ *++++ peak 3088 Upper HA LEU 86 - HB2 LEU 89 4.73 20 0.49 0.65 +++++++++++++++*++++ peak 1888 Upper HG LEU 86 - HA LEU 87 3.69 15 0.22 0.32 + ++++++++++ ++* + peak 347 Upper H LEU 87 - HA VAL 88 4.13 20 0.62 0.68 ++++++++++++++*+++++ peak 376 Upper HG LEU 87 - H VAL 88 3.97 19 0.27 0.34 +++++++*+++++++++++ peak 1118 Upper QQD LEU 87 - H GLN 91 4.23 20 0.45 0.59 +++++++++++++++++++* peak 1154 Upper HG LEU 89 - H GLU 90 4.13 13 0.27 0.47 + + ++++ *+++ +++ peak 1145 Upper H GLU 90 - QD PRO 112 4.99 20 0.39 0.60 ++++*+++++++++++++++ peak 411 Upper H PHE 92 - HA LEU 93 4.54 20 0.63 0.69 +++++++++*++++++++++ peak 428 Upper QD PHE 92 - QD2 LEU 96 3.89 15 0.20 0.25 +++ ++++ ++++++* + peak 3347 Upper HA LEU 93 - QB ALA 95 4.52 20 0.36 0.42 ++++++++++++++++++*+ peak 3274 Upper H LEU 96 - HA GLN 101 5.10 15 0.23 0.29 +++*+ +++++ +++ ++ peak 462 Upper QB PRO 97 - QD1 ILE 100 4.29 18 0.27 0.34 ++++++++++++ ++*++ + peak 3396 Upper QD PRO 97 - H ILE 100 3.39 20 0.32 0.34 +++*++++++++++++++++ peak 240 Upper HD3 PRO 97 - H ILE 100 4.21 20 0.65 0.69 ++++++++++++*+++++++ peak 240 Upper HA PRO 98 - H GLN 101 3.71 20 0.42 0.46 +++++++++++++++++++* peak 469 Upper HA GLU 99 - H GLN 101 4.71 6 0.19 0.25 + + ++ *+ peak 2032 Upper H ILE 100 - QB GLN 101 4.00 18 0.21 0.23 +++++++++*++ +++++ + peak 3532 Upper QD1 ILE 100 - QB ARG 123 3.51 14 0.24 0.43 ++++ + + + + ++++ *+ peak 4039 Upper H GLN 101 - QG GLN 101 3.67 20 0.27 0.28 +++++++++++*++++++++ peak 4109 Upper H GLN 101 - HG2 GLN 101 4.28 20 0.23 0.24 ++++++++++++*+++++++ peak 4109 Upper QB ALA 102 - H GLN 105 4.69 6 0.17 0.24 *++ + ++ peak 1218 Upper HA ARG 103 - QQG VAL 104 4.10 20 0.50 0.53 +++++++++++++++++*++ peak 3578 Upper H VAL 104 - HB3 LEU 118 4.98 14 0.22 0.30 ++ ++ + + ++ +++++* peak 3909 Upper HA VAL 104 - QD2 LEU 118 4.16 20 0.28 0.39 +++++++++++++++++++* peak 3938 Upper H GLN 105 - QG GLN 105 3.51 6 0.16 0.25 + * + + ++ peak 1215 Upper HA PRO 109 - H GLY 110 3.21 20 0.36 0.37 +++*++++++++++++++++ peak 560 Upper H GLU 113 - HA GLU 114 4.61 20 0.54 0.56 ++++*+++++++++++++++ peak 3875 Upper HA GLU 113 - H ALA 115 4.27 20 0.33 0.43 +++*++++++++++++++++ peak 567 Upper HA GLU 113 - H ALA 117 4.46 11 0.22 0.30 *+ ++ + + ++ + + + peak 575 Upper HA GLU 113 - QB ALA 117 4.47 20 0.52 0.59 +++++++++*++++++++++ peak 1696 Upper HB2 GLU 113 - H GLU 114 3.82 6 0.08 0.31 + + ++ + * peak 2922 Upper HG2 GLU 113 - H GLU 114 4.63 14 0.23 0.35 +++ ++ ++ + + ++++* peak 3817 Upper HA GLU 114 - HG3 GLU 114 3.51 7 0.18 0.25 * ++ ++ + + peak 502 Upper HA GLU 114 - H ALA 116 3.79 20 0.35 0.39 +++++++++*++++++++++ peak 3874 Upper QB GLU 114 - H ALA 117 4.27 20 0.43 0.54 +++++++++++++++++*++ peak 1292 Upper H ALA 115 - QB ALA 116 3.96 19 0.24 0.31 +*+++++++++++++++ ++ peak 1285 Upper H ALA 115 - QD2 LEU 118 4.29 20 0.35 0.45 +++++++++++++++++*++ peak 3917 Upper QB ALA 115 - H ALA 117 3.90 20 0.57 0.59 ++++++++++*+++++++++ peak 1295 Upper H ALA 116 - HG LEU 118 3.97 20 0.31 0.34 +++++++++++++++++++* peak 974 Upper HA ALA 116 - HB VAL 119 3.74 9 0.14 0.37 + + +++ + + *+ peak 3960 Upper H ALA 117 - QB ASP 120 4.80 9 0.19 0.24 + * + +++ ++ + peak 1289 Upper HB3 LEU 118 - H VAL 119 3.67 7 0.20 0.28 + ++ + * + + peak 1311 Upper QQD LEU 118 - H GLY 121 4.36 20 0.44 0.49 ++++++++++++*+++++++ peak 1322 Upper H VAL 119 - HA ASP 120 4.92 20 0.40 0.44 ++++++++++++++++++*+ peak 626 Upper H GLY 121 - QB LEU 122 4.44 13 0.23 0.42 ++ ++ +++ ++ + ++* peak 1319 Upper H LEU 122 - HB2 LEU 122 3.37 20 0.25 0.28 ++++++++++++++*+++++ peak 1326 Upper HA LEU 122 - HG LEU 122 3.35 20 0.32 0.36 ++++++++++++*+++++++ peak 563 Upper QG ARG 123 - H ARG 124 3.67 12 0.20 0.35 +++* + + + + +++ + peak 1338 VdW N HIS 51 - CG HIS 51 2.85 11 0.20 0.21 +++ +++ +++*+ VdW CG GLU 67 - C GLU 67 2.90 20 0.23 0.24 ++++++++++++++++*+++ VdW CG TRP 72 - C TRP 72 2.90 20 0.25 0.25 ++*+++++++++++++++++ VdW HA ARG 74 - CD PRO 75 2.60 16 0.24 0.31 ++++++*++++ ++ ++ + VdW C ARG 74 - H GLU 76 2.45 19 0.27 0.38 ++++++++++*+++++++ + VdW CB ARG 78 - H SER 79 2.55 8 0.18 0.28 + * + ++ + ++ VdW O LYS 80 - HB2 LEU 84 2.30 11 0.16 0.36 + +++ ++ + ++* + VdW O LYS 80 - CD2 LEU 84 2.90 7 0.11 0.42 + + + * + ++ VdW H LEU 84 - CG LEU 84 2.55 6 0.10 0.31 + * + + ++ VdW CA LEU 84 - CD2 LEU 84 3.00 7 0.10 0.22 + ++ ++ * + VdW O LEU 84 - N VAL 88 2.75 20 0.32 0.46 ++++++++++++++*+++++ VdW O LEU 84 - H VAL 88 1.80 20 0.26 0.35 ++++++++++++++*+++++ VdW O GLU 85 - HB3 LEU 89 2.30 17 0.24 0.32 +++++ ++++++ * +++++ VdW N LEU 87 - CD1 LEU 87 3.05 19 0.27 0.30 +++++*+++++++++++++ VdW H LEU 87 - CD1 LEU 87 2.55 19 0.29 0.34 ++++++++++++++*++++ VdW CD2 LEU 87 - N VAL 88 3.05 19 0.24 0.28 +++++++++++++++*+++ VdW HD21 LEU 87 - N VAL 88 2.45 8 0.10 0.30 + *+++ ++ + VdW HD22 LEU 87 - N VAL 88 2.45 6 0.07 0.25 ++* + + + VdW CA LEU 89 - CD2 LEU 89 3.00 10 0.13 0.23 + + +++ *+ + ++ VdW O PRO 97 - CB GLN 101 2.90 20 0.29 0.31 ++++++++++++*+++++++ VdW HA ARG 108 - CD PRO 109 2.60 6 0.12 0.24 + * + ++ + VdW O GLU 114 - HG LEU 118 2.30 9 0.20 0.28 * + + + ++ + + + VdW CB GLU 425 - CD PRO 426 3.20 6 0.08 0.29 + +* +++ Angle PSI SER 79 155.00 175.00 20 10.99 18.09 +*++++++++++++++++++ Angle PHI GLU 81 -73.00 -53.00 6 5.44 19.70 + ++ + *+ Angle PHI GLN 82 -76.00 -56.00 6 3.08 8.39 + + + + +* Angle PSI LEU 84 -52.00 -32.00 8 3.91 6.44 + +++ * ++ + Angle PHI GLU 85 -75.00 -55.00 20 9.25 12.93 +++++*++++++++++++++ Angle PSI GLU 85 -54.00 -34.00 20 11.05 13.85 +++++++++++*++++++++ Angle PSI LEU 86 -51.00 -31.00 20 10.10 10.78 ++++++*+++++++++++++ Angle PHI LEU 87 -77.00 -57.00 20 25.59 26.86 ++*+++++++++++++++++ Angle PSI LEU 87 -51.00 -31.00 16 6.14 8.94 +++++ +*++++++ ++ + Angle PSI PRO 97 132.20 154.90 20 16.20 16.67 ++++++++*+++++++++++ Angle PSI PRO 98 -46.00 -28.00 20 7.39 9.55 ++++++++++++*+++++++ Angle PHI GLU 99 -76.00 -56.00 20 11.08 11.67 +*++++++++++++++++++ Angle PHI ILE 100 -73.00 -53.00 20 7.23 8.80 ++++++++++++++++++*+ Angle PHI ASP 120 -69.00 -49.00 6 4.86 12.30 + + +* + + 111 violated distance constraints. 14 violated angle constraints. RMSDs for residues 40..120: Average backbone RMSD to mean : 2.68 +/- 1.90 A (1.45..7.75 A; 20 structures) Average heavy atom RMSD to mean : 3.02 +/- 2.12 A (1.67..8.22 A; 20 structures)