Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 65.20 26 0.0910 1.12 47 48.7 0.48 36 3.4900 11.43 2 66.96 36 0.0940 1.12 36 46.7 0.51 30 3.4724 16.68 3 67.70 34 0.0937 1.29 43 47.7 0.48 29 3.5319 16.08 4 67.99 33 0.0943 1.32 33 45.8 0.47 37 3.9813 22.07 5 68.42 31 0.0945 1.07 36 47.5 0.42 30 3.7827 13.18 6 68.70 37 0.0950 1.19 44 46.4 0.41 33 3.7751 16.29 7 69.04 36 0.0953 1.15 36 47.9 0.42 33 3.7809 14.32 8 69.10 33 0.0946 1.09 47 48.1 0.38 33 3.7001 16.94 9 69.47 41 0.0957 1.13 38 46.0 0.46 37 3.6653 12.52 10 69.53 43 0.0974 1.16 36 42.9 0.52 23 3.4202 19.28 11 69.63 38 0.0945 1.12 46 47.1 0.49 36 4.0455 23.31 12 70.09 38 0.0942 1.11 47 53.1 0.39 34 3.7100 15.94 13 70.34 38 0.0958 1.36 43 47.5 0.47 33 3.7166 15.91 14 70.85 34 0.0976 1.52 33 42.7 0.48 40 3.9361 18.40 15 70.87 34 0.0951 1.11 43 50.4 0.56 36 4.0837 22.16 16 71.12 32 0.0970 1.34 42 46.7 0.41 35 3.8408 13.75 17 71.45 34 0.0981 1.48 28 46.3 0.44 32 3.7942 16.85 18 72.66 36 0.0979 1.56 41 47.2 0.43 37 3.8382 21.22 19 72.69 34 0.0970 1.09 42 51.3 0.43 35 3.8816 14.83 20 73.24 39 0.0982 1.09 40 50.8 0.44 32 3.6782 14.12 Ave 69.75 35 0.0955 1.22 40 47.5 0.45 34 3.7562 16.76 +/- 1.96 4 0.0018 0.15 5 2.5 0.04 4 0.1792 3.29 Min 65.20 26 0.0910 1.07 28 42.7 0.38 23 3.4202 11.43 Max 73.24 43 0.0982 1.56 47 53.1 0.56 40 4.0837 23.31 Cut 0.60 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA GLN 16 - HB3 LEU 17 5.03 7 0.30 0.71 * + +++ + + peak 83 Upper HB3 LEU 17 - HD2 HIS 18 4.28 7 0.50 0.77 * + ++ + ++ peak 689 Upper QD2 LEU 17 - HA2 GLY 78 3.79 6 0.33 0.67 +* + + ++ peak 3786 Upper HD2 HIS 18 - QG2 VAL 79 3.86 10 0.42 1.01 ++++ + * + +++ peak 498 Upper H PHE 21 - HB3 LYS 114 4.60 6 0.37 0.87 * + + + ++ peak 1916 Upper HG13 ILE 32 - H ASN 33 3.97 11 0.51 0.86 + ++++*+ + + + + peak 349 Upper H VAL 34 - QD2 LEU 36 4.71 6 0.45 0.86 + +*+ + + peak 1947 Upper HA LEU 36 - QD2 LEU 36 3.13 8 0.49 0.70 + + + *+ + ++ peak 209 Upper H THR 39 - HA PRO 40 4.09 20 0.71 0.88 +++++++++*++++++++++ peak 569 Upper QG2 ILE 42 - H LYS 74 4.12 9 0.57 0.65 + + ++ ++ + * + peak 2011 Upper QD1 ILE 42 - H VAL 43 4.34 12 0.62 0.72 +++++ ++ ++ * + + peak 3258 Upper H VAL 43 - HB VAL 75 4.12 7 0.38 1.10 * + + + +++ peak 2781 Upper QG2 VAL 43 - QB ALA 45 2.75 7 0.57 0.66 *+ + + ++ + peak 289 Upper HB2 SER 44 - H ALA 45 3.58 14 0.65 0.79 ++ ++ +++ ++ +*+ ++ peak 1389 Upper HB THR 46 - HA LEU 47 4.13 20 0.71 0.77 +++++++++++++++++++* peak 3543 Upper HB THR 46 - QG2 VAL 103 3.61 11 0.63 0.79 ++ + * ++ + ++++ peak 3043 Upper HG LEU 47 - H PHE 50 4.17 7 0.25 0.77 +*++ + + + peak 1734 Upper H ARG 58 - QD1 LEU 59 4.87 15 0.67 0.84 ++++++*++ + ++ +++ peak 2174 Upper H LEU 59 - HG LEU 59 3.51 20 0.80 1.04 +*++++++++++++++++++ peak 113 Upper HA LEU 59 - HB3 TYR 60 3.98 14 0.59 0.85 + + +++++* ++ ++++ peak 3435 Upper HB VAL 64 - HD3 PRO 65 3.97 6 0.21 0.73 * + ++ + + peak 3851 Upper HA GLU 70 - HA VAL 71 3.74 20 0.64 0.65 ++++*+++++++++++++++ peak 1765 Upper HB VAL 75 - QG2 ILE 102 4.24 6 0.38 0.76 + * + ++ + peak 1955 Upper QG2 VAL 75 - HG2 MET 77 3.91 7 0.49 0.68 + + ++* ++ peak 3011 Upper QG2 VAL 75 - H ARG 104 4.88 6 0.47 1.11 + + + + + * peak 2027 Upper QG1 VAL 79 - HA GLU 83 3.07 7 0.57 0.68 + + + + * + + peak 4398 Upper H GLU 85 - HG LEU 87 4.00 10 0.62 0.82 ++ ++ +* + + + + peak 468 Upper HA ASN 86 - HG LEU 87 4.31 20 0.99 1.19 +++++*++++++++++++++ peak 3077 Upper HA LEU 87 - QD2 LEU 87 3.19 20 0.75 0.80 *+++++++++++++++++++ peak 4040 Upper HA VAL 98 - QG2 THR 99 3.83 20 0.70 0.75 ++++++++*+++++++++++ peak 2605 Upper HB VAL 98 - HB THR 99 4.23 16 0.64 0.69 ++ +++ ++++++++++* peak 2505 Upper QG1 VAL 98 - HG3 MET 117 4.00 14 0.49 0.67 ++*+ + ++++++ + ++ peak 2503 Upper QD1 ILE 102 - HA ALA 112 4.47 17 0.63 0.74 *++++ +++++++++ ++ + peak 853 Upper QG2 VAL 103 - H ARG 104 3.08 14 0.62 0.80 ++ ++ +++ ++ +*+ ++ peak 3034 Upper H ARG 104 - H GLU 109 4.25 13 0.57 0.89 + ++ +++ ++ +++ +* peak 12 Upper HD3 ARG 104 - H ASN 107 4.44 6 0.53 0.92 + *+ +++ peak 432 Upper H ASN 107 - H SER 108 3.09 20 1.15 1.35 ++++++++++++++++*+++ peak 603 Upper H SER 108 - HB3 GLU 109 4.67 13 0.55 0.64 ++ ++++++*++ + + peak 614 Upper HB3 GLU 109 - HA LYS 110 3.74 20 0.88 0.96 +++++++++++++++++*++ peak 801 Upper HG2 MET 111 - H ALA 112 4.22 17 0.66 0.87 +++++ +++++++*+ ++ + peak 3389 Upper H LYS 121 - QB ALA 122 4.02 15 0.60 0.64 ++++ + ++++*++ +++ peak 1227 Upper HE3 TRP 135 - QD1 LEU 138 3.67 12 0.65 0.85 +++ ++ +++ ++ *+ peak 483 VdW CA LEU 17 - CD1 LEU 17 3.00 6 0.09 0.26 * +++ ++ VdW N HIS 18 - CD2 HIS 18 3.05 6 0.13 0.37 + * + + ++ VdW HD2 HIS 18 - O VAL 79 2.30 12 0.19 0.43 +*++ + ++ ++ +++ VdW HA ASP 28 - CD PRO 29 2.60 17 0.23 0.26 + ++++++++++++ *+++ VdW CD2 LEU 36 - HB3 ASN 86 2.60 6 0.09 0.31 + *+ + + + VdW O LEU 36 - CB ASP 37 2.90 20 0.37 0.56 ++++++++++++++*+++++ VdW HA THR 39 - CD PRO 40 2.60 20 0.29 0.30 +++++++++*++++++++++ VdW O SER 44 - N GLU 105 2.75 6 0.16 0.32 ++ + +*+ VdW N LEU 47 - O VAL 71 2.75 13 0.20 0.24 +*+++ +++ +++ ++ VdW CD1 LEU 47 - O LEU 47 2.90 7 0.11 0.34 ++*+ + + + VdW CD1 LEU 47 - HB2 PHE 50 2.60 7 0.13 0.52 +*++ + + + VdW CB TYR 60 - CD PRO 61 3.20 6 0.13 0.27 ++ + *+ + VdW CB TYR 60 - HD2 PRO 61 2.60 8 0.20 0.36 ++ + *+ ++ + VdW HB2 TYR 60 - HD2 PRO 61 2.00 7 0.12 0.49 ++ + *+ + + VdW HB3 TYR 60 - HD2 PRO 61 2.00 12 0.24 0.46 + + +++*+ + ++++ VdW CB CYS 62 - HE2 TYR 95 2.60 7 0.11 0.27 + *+ + + + + VdW HA VAL 64 - CD PRO 65 2.60 9 0.19 0.24 + + +* + ++ + + VdW CG2 VAL 64 - HD2 PRO 65 2.60 9 0.15 0.39 + + ++ + ++ + * VdW N VAL 75 - CG1 VAL 75 2.85 7 0.08 0.24 + * + + +++ VdW CG2 VAL 75 - C VAL 75 2.90 7 0.11 0.33 + * + + +++ VdW CG2 VAL 79 - N LEU 84 3.05 9 0.13 0.37 * +++ + ++ + + VdW CG1 VAL 90 - C VAL 90 2.90 9 0.13 0.29 ++ + *++ ++ + VdW CG1 VAL 98 - CE MET 117 3.20 10 0.16 0.23 + ++ + ++ ++ *+ VdW H ILE 102 - HG13 ILE 102 1.95 7 0.16 0.26 ++*+ + ++ VdW CD1 ILE 102 - HB2 MET 111 2.60 11 0.19 0.30 ++ ++ ++ + + + +* VdW CG1 VAL 103 - C VAL 103 2.90 9 0.12 0.30 +*++ + ++ + + VdW O ARG 104 - O ASN 107 2.60 12 0.23 0.48 + ++ + + + +* ++++ VdW C ASN 107 - N GLU 109 2.95 11 0.15 0.23 ++ ++ ++ ++ + +* VdW C ASN 107 - H GLU 109 2.45 14 0.22 0.37 ++ +++++++++ + +* VdW CG2 THR 115 - C THR 115 2.90 14 0.20 0.26 +++++ +++*+ ++ ++ VdW HA TRP 118 - CE3 TRP 118 2.60 13 0.21 0.28 ++ +++++ +* + + ++ VdW HA TRP 118 - HE3 TRP 118 2.00 9 0.19 0.28 ++ +++ +* + + VdW O ASN 120 - C LYS 121 2.80 20 0.38 0.44 +++*++++++++++++++++ VdW HA ASP 123 - CD PRO 124 2.60 20 0.29 0.31 +++++++++++++++++++* VdW CE3 TRP 135 - HB2 LEU 138 2.60 9 0.15 0.28 ++ ++++++ * VdW CA ILE 144 - CD1 ILE 144 3.00 12 0.16 0.24 ++ + +*+++ ++ + + VdW CG2 ILE 144 - C ILE 144 2.90 15 0.21 0.31 ++ + +*+++++++ + ++ VdW CG2 ILE 150 - C ILE 150 2.90 12 0.19 0.26 ++ +++ ++ ++ +* + Angle PSI LEU 17 123.00 153.00 19 10.53 14.58 +++++++++++*++ +++++ Angle PSI PHE 21 124.00 148.00 8 3.95 7.68 + + ++ ++ *+ Angle PHI VAL 31 -77.00 -57.00 11 5.34 8.69 + + ++ + + + ++*+ Angle PSI VAL 31 -54.00 -30.00 17 6.70 14.60 ++++++ + ++++*+++++ Angle PHI VAL 34 -81.00 -61.00 14 6.58 12.82 ++ + ++++++++ ++* Angle PSI VAL 34 -51.00 -31.00 9 4.37 15.32 + + + ++ +* + + Angle PSI MET 35 -35.00 -15.00 16 10.88 16.94 +++ +++*+ ++++++ ++ Angle PHI LEU 36 -115.00 -83.00 10 6.21 11.30 + + + +++ + + +* Angle PSI LEU 36 -34.00 10.00 19 14.53 23.31 ++++++++++*+ +++++++ Angle PHI THR 39 -125.00 -97.00 17 7.12 15.83 +++++++++ ++* ++ +++ Angle PSI THR 39 120.00 150.00 16 8.05 12.97 +++++++ + +++ *+ +++ Angle PSI PRO 40 116.00 150.00 18 7.68 12.07 +++++++++++ +++++*+ Angle PHI VAL 43 -130.00 -110.00 17 7.50 10.81 +++++++++*+++++ ++ Angle PSI VAL 43 120.00 146.00 10 4.78 6.93 ++ + + + *+ ++ + Angle PSI SER 44 123.00 143.00 20 8.83 11.55 +++++++++++++++*++++ Angle PSI ALA 45 133.00 159.00 20 7.38 10.49 +++++*++++++++++++++ Angle PSI THR 46 118.00 138.00 15 6.00 8.10 +++ ++++ +++ * ++++ Angle PSI LEU 47 94.00 144.00 20 9.35 11.34 ++*+++++++++++++++++ Angle PSI PRO 48 133.00 151.00 16 6.41 11.71 ++++ +++++++ *++++ Angle PHI CYS 62 -151.00 -119.00 12 5.41 10.18 +*++ ++++ ++++ Angle PSI CYS 62 148.00 170.00 20 10.52 13.53 +++++++++++*++++++++ Angle PHI ILE 63 -151.00 -129.00 20 11.55 14.89 ++++++++++*+++++++++ Angle PSI ILE 63 146.00 170.00 7 3.61 8.85 ++++ + +* Angle PHI VAL 71 -144.00 -114.00 17 5.85 9.88 ++++ *++ ++++++ ++++ Angle PHI LEU 76 -116.00 -96.00 9 4.19 7.67 + * + ++ + +++ Angle PSI LEU 76 104.00 128.00 12 5.45 11.51 + + +++++ ++++* Angle PHI THR 80 -106.00 -74.00 9 5.41 10.40 + ++++* + + + Angle PHI ASP 82 -75.00 -55.00 8 3.18 6.75 *+++ + + ++ Angle PSI LEU 84 -51.00 -31.00 13 5.88 9.07 ++++++ * + ++++ + Angle PHI GLU 91 -77.00 -57.00 11 5.95 11.75 ++ + + ++ ++ *+ + Angle PSI GLU 91 -45.00 -23.00 6 3.99 10.99 + * + ++ + Angle PHI ASN 93 -85.00 -59.00 6 4.21 6.51 ++ * ++ + Angle PSI VAL 98 130.00 160.00 19 6.61 8.39 ++ ++++++++++++*++++ Angle PHI LYS 110 -109.00 -67.00 11 5.05 6.99 ++ ++ +++ *+ ++ Angle PSI MET 111 134.00 160.00 6 3.96 8.96 + + +* + + Angle PSI MET 117 116.00 154.00 14 6.28 14.32 ++ +++* ++ ++++ ++ Angle PHI TRP 118 -129.00 -69.00 14 5.81 8.88 ++ + + +++++++ ++* Angle PSI ASN 120 -9.00 11.00 19 6.50 8.23 +*++++++++++++ +++++ Angle PSI TRP 130 124.00 156.00 13 5.39 11.35 + +++++ + + ++ ++* Angle PSI ILE 144 -54.00 -34.00 6 4.94 9.83 + * + + + + Angle PSI PHE 147 -51.00 -31.00 7 4.74 7.26 + ++ + *+ + 42 violated distance constraints. 41 violated angle constraints. RMSDs for residues 18..124: Average backbone RMSD to mean : 0.45 +/- 0.07 A (0.35..0.62 A; 20 structures) Average heavy atom RMSD to mean : 1.01 +/- 0.07 A (0.91..1.18 A; 20 structures)