Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 18.08 68 0.0421 0.93 18 24.8 0.37 10 2.3093 12.47 2 18.17 71 0.0430 0.88 13 24.3 0.41 13 2.5327 15.94 3 19.25 77 0.0454 0.86 14 24.3 0.33 13 2.5606 15.88 4 19.34 63 0.0440 0.89 17 27.2 0.38 14 2.4569 10.70 5 19.50 62 0.0448 0.87 14 24.8 0.35 14 2.6836 16.60 6 19.59 79 0.0430 0.90 17 27.9 0.38 16 2.8543 15.17 7 19.92 74 0.0450 0.91 16 26.0 0.44 13 2.5293 13.58 8 20.07 76 0.0456 0.96 16 25.5 0.38 13 2.6829 14.68 9 20.16 78 0.0458 0.86 16 26.5 0.29 14 2.7261 16.99 10 20.37 78 0.0457 0.88 13 25.4 0.44 18 2.7551 14.35 11 20.91 79 0.0465 0.97 16 26.4 0.32 15 2.8022 14.75 12 20.98 80 0.0465 0.89 19 27.3 0.32 15 2.5461 13.29 13 21.05 81 0.0462 0.92 14 28.0 0.33 18 2.7672 14.49 14 21.30 79 0.0468 0.86 21 29.7 0.46 8 2.2249 11.16 15 21.43 79 0.0455 0.89 15 29.5 0.43 18 2.8110 14.84 16 21.61 79 0.0452 0.96 21 28.2 0.37 19 2.8770 15.73 17 22.03 69 0.0448 0.86 24 30.3 0.42 15 2.7166 15.21 18 22.25 76 0.0485 0.91 20 26.4 0.40 14 2.7339 15.77 19 22.65 86 0.0475 1.00 22 28.4 0.54 15 2.7020 15.54 20 23.04 89 0.0485 0.83 15 29.6 0.45 13 2.7155 17.55 Ave 20.59 76 0.0455 0.90 17 27.0 0.39 14 2.6494 14.73 +/- 1.35 7 0.0016 0.04 3 1.8 0.06 3 0.1695 1.74 Min 18.08 62 0.0421 0.83 13 24.3 0.29 8 2.2249 10.70 Max 23.04 89 0.0485 1.00 24 30.3 0.54 19 2.8770 17.55 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HB2 LEU 17 - HA3 GLY 78 4.37 10 0.17 0.44 ++ +++* ++ ++ peak 67 Upper QD1 LEU 17 - H HIS 18 4.25 10 0.20 0.46 ++ ++*+ ++ ++ peak 3086 Upper QD1 LEU 17 - HA3 GLY 78 3.64 10 0.28 0.60 +++ *+ +++ ++ peak 3088 Upper QQD LEU 17 - H SER 81 3.63 12 0.22 0.40 + ++*++ ++ + ++ + peak 2788 Upper QD2 LEU 17 - H HIS 18 4.25 10 0.23 0.48 +*+ ++ +++ ++ peak 93 Upper QD2 LEU 17 - HA3 GLY 78 3.64 11 0.40 0.72 ++++ ++ +++ +* peak 527 Upper HE1 HIS 18 - HA SER 81 4.32 11 0.18 0.28 + + +++*++ + + + peak 808 Upper HE1 HIS 18 - QE LYS 114 3.42 19 0.29 0.45 ++++++*++++++++++++ peak 14 Upper QQG VAL 20 - HA LYS 114 4.09 7 0.18 0.31 ++ +* + + + peak 867 Upper HB2 PHE 21 - QG2 THR 115 3.75 9 0.20 0.35 + + +++*+ + + peak 2644 Upper QD PHE 21 - QQG VAL 71 3.18 20 0.46 0.71 ++++++++++++++++++*+ peak 3330 Upper QE PHE 21 - QG2 ILE 63 4.07 12 0.20 0.34 ++ + +++* + +++ + peak 1729 Upper QG2 VAL 22 - QD PHE 26 4.10 9 0.17 0.45 ++ ++++* + + peak 271 Upper H GLN 27 - QB ASP 28 4.05 7 0.16 0.33 ++ + +* + + peak 1628 Upper H GLN 27 - HB3 ASP 28 4.62 8 0.16 0.39 ++ ++ * + + + peak 2322 Upper HA PRO 29 - QG2 ILE 32 3.32 16 0.29 0.50 ++++++++++ + +++ +* peak 1434 Upper HA PRO 29 - QD1 ILE 32 3.36 18 0.26 0.33 *++ +++++++++++++++ peak 1429 Upper QB PRO 29 - H ILE 32 4.22 17 0.25 0.31 +++++++++ ++*++++ + peak 3004 Upper HG2 PRO 29 - QD1 ILE 42 3.94 18 0.31 0.47 ++++++*+++++++++ + + peak 2491 Upper HA VAL 31 - H MET 35 4.57 15 0.24 0.37 + + ++++ ++++*++++ peak 2714 Upper QQG VAL 31 - HE3 TRP 135 4.34 8 0.14 0.39 + ++++ + * + peak 683 Upper H ILE 32 - QG2 ILE 32 3.45 18 0.30 0.32 +++ ++++*++++++++++ peak 1435 Upper QG2 ILE 32 - H VAL 34 4.44 7 0.19 0.39 ++ + * + ++ peak 3774 Upper QD1 ILE 32 - H ASN 33 4.26 12 0.17 0.32 ++ +++++ ++++* peak 4204 Upper H VAL 34 - QG1 VAL 34 3.56 18 0.22 0.26 ++++ ++++ ++++*+++++ peak 1462 Upper H MET 35 - QG MET 35 3.54 12 0.21 0.36 +* + +++ +++++ + peak 202 Upper HA ASP 37 - H ARG 38 3.26 16 0.24 0.31 +++ +++++* + ++++ ++ peak 1415 Upper QG2 THR 39 - HD3 PRO 40 3.48 19 0.32 0.48 +++*+++++++ ++++++++ peak 3172 Upper H ILE 42 - QQG VAL 43 3.98 12 0.19 0.27 * + + +++++++ ++ peak 2960 Upper HA ILE 42 - QG1 VAL 43 4.16 7 0.14 0.34 + + + *+ + + peak 2943 Upper HA ILE 42 - HB VAL 75 4.10 16 0.27 0.49 + ++ ++ ++*++++++++ peak 2836 Upper HA ILE 42 - QQG VAL 75 3.66 19 0.32 0.42 +++++++++*+++++ ++++ peak 2793 Upper QG2 ILE 42 - HA SER 44 3.95 20 0.32 0.41 +++++++++++++++++*++ peak 3756 Upper QD1 ILE 42 - H VAL 43 4.17 20 0.87 0.92 ++++++++++++*+++++++ peak 3258 Upper H VAL 43 - HB VAL 43 3.24 20 0.47 0.67 +++++++++++++++++*++ peak 1506 Upper H VAL 43 - QG1 VAL 43 3.33 10 0.14 0.31 + + + +*++ ++ + peak 2944 Upper HB VAL 43 - H VAL 75 4.14 20 0.40 0.86 +++++++++++++++++*++ peak 2552 Upper QG1 VAL 43 - H VAL 75 4.16 20 0.82 1.00 ++++++++++++++++++*+ peak 2946 Upper QQG VAL 43 - H ASP 106 4.90 20 0.37 0.69 +++++++++++++++++*++ peak 455 Upper H THR 46 - HB THR 46 3.12 20 0.42 0.46 +++++++++++*++++++++ peak 3541 Upper H THR 46 - QD PRO 48 4.08 20 0.42 0.50 +++++++++++++++++*++ peak 308 Upper HB THR 46 - QQG VAL 103 3.46 18 0.30 0.51 +++++++++++++* ++++ peak 3043 Upper QG2 THR 46 - H LEU 47 2.96 20 0.48 0.60 +++++++++++*++++++++ peak 3337 Upper QG2 THR 46 - H ASP 106 5.50 20 0.59 0.66 +++++++++++++*++++++ peak 1988 Upper QQD LEU 47 - HA VAL 100 3.77 18 0.30 0.66 ++++++++++ ++++++* + peak 2171 Upper HB2 PRO 48 - HA GLU 70 4.19 20 0.32 0.41 ++++++++++++++*+++++ peak 4406 Upper QE PHE 50 - HG2 PRO 65 4.35 19 0.38 0.49 +++++++++++++++++ +* peak 4559 Upper QE PHE 50 - QG MET 117 4.06 6 0.07 0.26 + + + ++ * peak 914 Upper HB2 GLN 51 - QD PHE 53 4.28 19 0.34 0.58 +++++++++ ++++++*+++ peak 4227 Upper QB ARG 52 - H CYS 62 5.34 8 0.16 0.28 ++ +*+ ++ + peak 930 Upper HA ARG 54 - HD1 TRP 130 3.88 7 0.20 0.53 + + + ++ + * peak 312 Upper QG2 ILE 63 - QG2 THR 115 3.02 9 0.21 0.46 ++ ++ *+ + ++ peak 1696 Upper QG2 ILE 63 - H TYR 116 5.00 9 0.20 0.45 + + +++ +* ++ peak 4595 Upper H VAL 71 - QG1 VAL 71 3.55 20 0.27 0.30 +++++++++++++++++*++ peak 2973 Upper QQG VAL 79 - HG LEU 87 2.94 6 0.16 0.41 ++ + * ++ peak 1818 Upper QG2 VAL 79 - H THR 80 3.79 9 0.25 0.48 + +++ + + * ++ peak 2969 Upper HA SER 81 - H GLU 85 4.36 14 0.22 0.35 ++ +++++ ++++ ++ * peak 3887 Upper QQD LEU 84 - H ASN 86 4.89 8 0.17 0.23 ++ + ++* + + peak 2328 Upper QD2 LEU 87 - QE TYR 116 3.97 14 0.27 0.56 + +++ ++++* ++ +++ peak 527 Upper H GLU 96 - QG2 ILE 119 4.94 8 0.18 0.27 + + + ++ +* + peak 4397 Upper H VAL 98 - QE MET 117 4.31 10 0.22 0.36 +++ + ++++* + peak 4352 Upper QG1 VAL 98 - H THR 99 3.43 19 0.32 0.40 ++++++++++ +++++*+++ peak 2501 Upper QG1 VAL 98 - H THR 115 4.85 11 0.24 0.43 +++ ++ ++ + + *+ peak 552 Upper QG1 VAL 98 - HG2 MET 117 3.95 10 0.17 0.34 +++ + ++* + + + peak 915 Upper QG2 VAL 98 - HG2 MET 117 3.95 7 0.13 0.79 ++ + +*+ + peak 3399 Upper QG2 ILE 102 - QB MET 111 4.60 15 0.24 0.37 ++*++++ ++++ ++ ++ peak 827 Upper QD1 ILE 102 - HA ALA 112 4.30 15 0.22 0.28 +++ +++ +++ + +++*+ peak 853 Upper QQG VAL 103 - H SER 108 3.76 20 0.43 0.53 +++++++++++++++*++++ peak 3038 Upper QQG VAL 103 - QB SER 108 3.05 8 0.17 0.31 +++++ + +* peak 4033 Upper H ASN 107 - HD22 ASN 107 5.50 7 0.10 0.35 ++ + *+ ++ peak 1770 Upper H ASN 107 - H SER 108 3.77 20 0.38 0.46 +++*++++++++++++++++ peak 603 Upper H GLU 109 - QG GLU 109 3.76 13 0.16 0.31 +++ ++ +*++ + +++ peak 241 Upper HB2 GLU 109 - H LYS 110 3.76 11 0.21 0.39 +++++ + ++ +*+ peak 4151 Upper HB3 GLU 109 - H LYS 110 3.76 9 0.16 0.33 + + ++ + * + ++ peak 4152 Upper H MET 111 - HG2 MET 111 4.11 20 0.29 0.43 ++++++++++++++*+++++ peak 3388 Upper H MET 111 - HG3 MET 111 4.11 15 0.37 0.52 ++*++++ ++++ ++ ++ peak 847 Upper HA LYS 114 - QE LYS 114 4.62 7 0.17 0.27 +++ + * + + peak 3985 Upper HG3 MET 117 - H TRP 118 4.27 6 0.13 0.50 +* + + + + peak 1072 Upper H LYS 121 - QB ALA 122 4.38 18 0.27 0.42 ++++++++++++* + ++++ peak 3292 Upper HA MET 126 - QE MET 126 3.98 11 0.23 0.39 * + ++ ++ +++ + + peak 4391 Upper HZ3 TRP 130 - QD PHE 132 3.51 9 0.18 0.40 ++ +++ + * ++ peak 153 Upper H ARG 137 - HG2 ARG 137 4.33 9 0.11 0.25 + + *+ +++ ++ peak 2619 Upper QD2 LEU 138 - H HIS 139 4.30 6 0.10 0.30 + * + + + + peak 3159 Upper QD LYS 141 - QG2 ILE 144 3.02 7 0.11 0.35 + + ++ *+ + peak 3856 Upper QE LYS 141 - HA ILE 144 3.85 20 0.48 0.52 ++++++++++++++*+++++ peak 2844 Upper QG1 ILE 144 - HA LYS 148 4.17 16 0.22 0.40 +++++++++++ ++* ++ peak 4084 Upper QG GLU 145 - H LYS 148 4.23 20 0.35 0.37 +++++++*++++++++++++ peak 1101 VdW HG LEU 17 - HA2 GLY 78 2.00 10 0.15 0.34 +++ *+ +++ ++ VdW HA ASP 28 - CD PRO 29 2.60 19 0.29 0.31 ++++++++++++++ +++*+ VdW O ASN 33 - CA ASP 37 2.90 12 0.21 0.29 + + *++ ++++ +++ VdW O LEU 36 - CB ASP 37 2.90 9 0.22 0.38 ++ +* + ++ ++ VdW HA THR 39 - CD PRO 40 2.60 20 0.29 0.30 +++++++++*++++++++++ VdW O VAL 43 - N VAL 75 2.75 9 0.20 0.27 +++++ + ++* VdW OG1 THR 46 - O VAL 103 2.60 14 0.22 0.25 ++++++++ + +* + ++ VdW CB TYR 60 - CD PRO 61 3.20 8 0.19 0.46 ++ + + *+ + + VdW HA VAL 64 - CD PRO 65 2.60 7 0.19 0.23 *++ + ++ + VdW CG1 VAL 90 - C VAL 90 2.90 19 0.26 0.32 +++++++*+++++++++ ++ VdW O ARG 104 - O ASN 107 2.60 13 0.24 0.34 +*+++++ ++ ++++ VdW CG MET 117 - C MET 117 2.90 7 0.09 0.23 + * +++ + + VdW O ASN 120 - C LYS 121 2.80 16 0.27 0.38 + +* ++++++++ +++++ VdW HA ASP 123 - CD PRO 124 2.60 10 0.20 0.31 + *+ ++ + ++++ VdW CG2 ILE 144 - C ILE 144 2.90 18 0.22 0.23 +++++ +*++++ +++++++ Angle PSI LEU 17 123.00 153.00 14 7.26 11.99 ++ ++++ +++ + +* ++ Angle PHI HIS 18 -140.00 -116.00 9 3.99 9.12 ++ ++ + +* ++ Angle PHI VAL 34 -81.00 -61.00 18 8.51 12.47 *+++ ++++++++++++++ Angle PSI MET 35 -35.00 -15.00 11 5.03 7.69 +++ + * ++++ ++ Angle PSI LEU 36 -34.00 10.00 9 7.71 17.55 ++ ++ + ++ +* Angle PSI THR 39 120.00 150.00 20 11.21 16.99 ++++++++*+++++++++++ Angle PHI VAL 43 -130.00 -110.00 20 8.08 11.58 +++++++++++++++++*++ Angle PSI LEU 47 94.00 144.00 20 9.60 11.54 +++++++++++++++++*++ Angle PSI CYS 62 148.00 170.00 10 4.34 12.51 ++++ + ++ *+ + Angle PHI THR 80 -106.00 -74.00 7 3.87 7.93 *+ ++ + + + Angle PHI SER 108 -88.00 -50.00 10 4.66 10.11 ++++++ * ++ + Angle PHI TRP 118 -129.00 -69.00 10 5.43 13.29 + + +++*+ ++ + Angle PSI ASN 120 -9.00 11.00 16 6.68 10.65 ++ + ++++++++++++* Angle PSI LYS 141 -52.00 -32.00 14 4.93 6.06 +++ ++ +++ ++ + *++ Angle PSI PHE 143 -53.00 -33.00 19 7.07 10.81 ++++++++++*++ ++++++ Angle PHI ILE 144 -73.00 -53.00 11 4.95 8.73 +++++ ++ ++ * + Angle PSI ILE 144 -54.00 -34.00 7 4.56 5.74 + + *+ ++ + Angle PHI THR 146 -80.00 -60.00 19 5.82 6.28 +++++*++++++++++ +++ 87 violated distance constraints. 18 violated angle constraints. RMSDs for residues 18..123: Average backbone RMSD to mean : 0.66 +/- 0.08 A (0.47..0.82 A; 20 structures) Average heavy atom RMSD to mean : 1.23 +/- 0.12 A (1.02..1.47 A; 20 structures)