Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 13.47 45 0.0360 0.77 12 21.0 0.33 15 2.5341 12.18 2 14.22 37 0.0359 0.74 13 23.6 0.42 14 2.6610 16.51 3 15.16 51 0.0396 0.71 11 23.0 0.31 15 2.6748 11.83 4 15.20 47 0.0388 0.69 12 23.1 0.31 15 2.9110 17.88 5 15.62 45 0.0408 1.12 13 22.7 0.33 13 2.6255 12.36 6 17.07 51 0.0403 0.75 18 25.1 0.37 18 3.0100 16.04 7 17.10 57 0.0423 0.82 14 25.3 0.30 11 2.6418 14.99 8 17.30 63 0.0415 0.74 12 26.1 0.33 16 2.9782 15.63 9 17.42 51 0.0408 0.77 19 27.2 0.33 15 2.8501 14.35 10 17.52 52 0.0393 0.75 21 28.0 0.42 11 2.7539 18.94 11 17.97 52 0.0425 0.72 18 26.1 0.32 17 2.6853 12.40 12 17.98 52 0.0441 1.16 12 24.5 0.53 18 2.7628 10.95 13 18.86 54 0.0416 0.77 15 27.7 0.31 18 3.5064 26.58 14 18.95 55 0.0432 0.98 23 28.4 0.40 16 3.0225 15.89 15 19.04 59 0.0450 0.82 21 25.9 0.34 11 2.6389 14.99 16 19.30 57 0.0443 1.20 18 28.9 0.33 17 2.8873 14.03 17 19.41 51 0.0442 1.33 18 25.7 0.41 16 3.1137 17.64 18 19.62 68 0.0441 0.76 16 28.3 0.32 15 3.1501 15.81 19 20.45 50 0.0418 0.77 19 26.3 0.34 19 4.2097 30.57 20 20.85 50 0.0454 1.56 26 29.5 0.44 17 2.9695 13.76 Ave 17.63 52 0.0416 0.90 17 25.8 0.36 15 2.9293 16.17 +/- 1.99 7 0.0026 0.24 4 2.3 0.06 2 0.3710 4.67 Min 13.47 37 0.0359 0.69 11 21.0 0.30 11 2.5341 10.95 Max 20.85 68 0.0454 1.56 26 29.5 0.53 19 4.2097 30.57 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H GLN 16 - H LEU 17 3.79 11 0.30 0.59 ++++ +++ + +*+ peak 160 Upper QQD LEU 17 - H SER 81 3.94 6 0.11 0.32 + * + + + + peak 2788 Upper QB HIS 18 - H VAL 79 4.51 6 0.09 0.33 * + + + + + peak 1486 Upper QB HIS 18 - HB VAL 79 4.35 6 0.11 0.44 * + + + + + peak 111 Upper HD2 HIS 18 - QG2 VAL 79 4.54 15 0.29 0.43 ++ ++++ +++ +*+ +++ peak 498 Upper HD2 HIS 18 - H SER 81 4.13 6 0.09 0.34 + + * + + + peak 495 Upper HB2 PHE 21 - QG2 THR 115 4.08 17 0.25 0.38 + ++++++++ ++++ *+++ peak 2644 Upper QD PHE 21 - H GLY 73 4.33 8 0.21 0.46 + +* + ++ ++ peak 1907 Upper QD PHE 26 - HA ILE 32 4.16 6 0.13 0.30 + + ++ * + peak 673 Upper QQG VAL 31 - HE3 TRP 135 4.34 6 0.15 0.50 + + + +*+ peak 683 Upper HA ILE 32 - QD1 ILE 32 3.37 9 0.12 0.31 + * + ++ ++++ peak 3771 Upper QG1 ILE 32 - H ASN 33 4.22 7 0.09 0.26 + + + +++* peak 349 Upper QD1 ILE 32 - H ASN 33 4.64 7 0.10 0.26 + + + ++*+ peak 4204 Upper QB ASN 33 - H ARG 38 3.76 9 0.21 0.40 *+ ++ + + + ++ peak 594 Upper H ILE 42 - QG2 ILE 42 3.61 7 0.17 0.27 + * + + +++ peak 55 Upper HA ILE 42 - QB LEU 76 4.12 8 0.18 0.57 + + + +* + + + peak 2839 Upper QD1 ILE 42 - H VAL 43 4.54 20 0.34 0.47 +++++++++++++++++*++ peak 3258 Upper QG1 VAL 43 - H VAL 75 4.53 20 0.44 0.54 ++*+++++++++++++++++ peak 2946 Upper H THR 46 - QB GLU 105 5.24 18 0.27 0.35 ++++++++*+ ++++++++ peak 2072 Upper QG2 THR 46 - HG2 PRO 48 3.85 20 0.37 0.45 +++++++++++*++++++++ peak 2479 Upper QQD LEU 47 - HA VAL 100 4.11 16 0.26 0.40 ++++++++++ ++* + ++ peak 2171 Upper QE PHE 50 - H VAL 98 5.03 16 0.27 0.54 ++ ++++ ++++*++ +++ peak 1873 Upper HB2 GLN 51 - QD PHE 53 4.66 11 0.27 0.56 + + + + + ++++ *+ peak 4227 Upper QB ARG 52 - H CYS 62 5.34 7 0.17 0.29 ++ + +* ++ peak 930 Upper H LEU 59 - HG LEU 59 3.81 6 0.17 0.55 + * + ++ + peak 113 Upper QD2 LEU 59 - QD TYR 95 4.86 7 0.14 0.62 + + + *++ + peak 2198 Upper HA CYS 62 - QE TYR 95 3.63 12 0.26 0.76 + + + + + + +*+++ + peak 506 Upper H ILE 63 - QG2 THR 115 5.43 12 0.21 0.38 + +++++ + + ++*+ peak 990 Upper QG2 ILE 63 - H TYR 116 4.79 10 0.17 0.38 + +++++ * + + + peak 147 Upper H LEU 76 - HG LEU 76 4.00 9 0.17 0.48 + + +++ +* ++ peak 683 Upper QB LEU 76 - H MET 77 3.40 13 0.18 0.29 + + + +*++++ ++ ++ peak 91 Upper QQG VAL 79 - QQD LEU 87 2.88 19 0.35 0.58 +++++++* +++++++++++ peak 2174 Upper QG2 VAL 79 - HA GLU 83 4.52 6 0.14 0.46 + + * + + + peak 4171 Upper HA SER 81 - QD1 LEU 84 4.66 10 0.14 0.37 + + + + +*+++ + peak 3884 Upper QB ASN 86 - HB VAL 90 4.46 8 0.16 0.42 + ++ ++*+ + peak 1866 Upper H LEU 87 - HG LEU 87 4.30 6 0.15 0.26 + + ++ +* peak 1819 Upper HA LEU 87 - QD2 LEU 87 3.38 20 0.40 0.46 ++++++++*+++++++++++ peak 4040 Upper HG LEU 87 - QB GLU 94 3.18 20 0.64 1.12 ++++*+++++++++++++++ peak 1818 Upper HA ASP 88 - QD TYR 116 4.13 20 0.54 0.67 ++++++*+++++++++++++ peak 785 Upper HA TYR 95 - HB ILE 119 5.50 12 0.23 0.36 + + +++ + *+++++ peak 1998 Upper H ARG 97 - QD1 ILE 119 5.11 18 0.31 0.56 ++++++++++ +++ +++*+ peak 1067 Upper HB VAL 98 - H THR 115 5.03 6 0.19 0.28 * ++ + + + peak 1919 Upper QQG VAL 103 - H ASP 106 5.03 14 0.21 0.28 ++++++++++ +* + + peak 1988 Upper H ARG 104 - H GLU 109 4.25 18 0.46 0.59 ++++++++++*+++++ ++ peak 251 Upper H ASP 106 - H SER 108 4.31 18 0.63 0.82 ++++++++++++++*+ ++ peak 2020 Upper H ASN 107 - HD22 ASN 107 5.01 9 0.22 0.58 + ++* + + + + + peak 1770 Upper H ASN 107 - H SER 108 3.12 18 0.34 0.47 ++++++++*+++++++ ++ peak 424 Upper HD1 TRP 118 - QG1 ILE 119 4.06 20 0.74 0.87 +++++++++++++++++++* peak 305 Upper HZ3 TRP 118 - H ILE 119 4.95 19 0.43 0.77 ++++++++++++++++++* peak 772 Upper HB ILE 119 - QD1 ILE 119 3.01 20 0.21 0.21 ++++*+++++++++++++++ peak 2001 Upper H LYS 121 - QB ALA 122 4.77 6 0.12 0.51 + ++ + + * peak 3292 Upper HA TRP 130 - HD1 TRP 130 3.88 7 0.16 0.59 + ++*+ + + peak 736 Upper HZ3 TRP 130 - QD PHE 132 3.51 6 0.15 0.46 + + +* ++ peak 153 Upper QD PHE 132 - H GLU 134 4.54 8 0.19 0.49 ++ + + *+ + + peak 182 Upper HA TRP 135 - HA LEU 138 4.40 20 0.39 0.46 ++++++*+++++++++++++ peak 4163 Upper H LEU 138 - QQD LEU 138 3.47 18 0.23 0.25 + ++++++++ +++++++*+ peak 3154 Upper H LEU 138 - QD1 LEU 138 3.98 9 0.19 0.31 * + ++ +++++ peak 3154 Upper H LEU 138 - QD2 LEU 138 3.98 10 0.16 0.28 ++++ + + *+++ peak 998 Upper QD1 LEU 138 - HE1 HIS 139 3.41 8 0.16 0.38 + * ++ + +++ peak 727 Upper QE LYS 141 - HA ILE 144 4.19 17 0.23 0.29 ++++* ++++++++++ ++ peak 2844 Upper QD1 ILE 144 - H GLU 145 4.31 20 0.35 0.41 +++++++++++++*++++++ peak 2091 VdW HA ASP 28 - CD PRO 29 2.60 20 0.29 0.31 ++*+++++++++++++++++ VdW CG2 ILE 32 - C ILE 32 2.90 9 0.14 0.33 + + + ++ *+++ VdW HA THR 39 - CD PRO 40 2.60 20 0.29 0.30 +++++++++++++++++*++ VdW N VAL 43 - CG2 VAL 43 2.85 15 0.21 0.24 + ++++ ++++ ++ +*+ + VdW CG2 ILE 63 - C ILE 63 2.90 10 0.18 0.33 ++ *+ ++++ + + VdW CG1 VAL 79 - C VAL 79 2.90 14 0.25 0.33 *+ ++++ +++ +++ + + VdW CB GLU 94 - H TYR 95 2.55 7 0.15 0.40 + + * ++ + + VdW CG1 VAL 103 - C VAL 103 2.90 7 0.19 0.25 + +* +++ + VdW C ASN 107 - N GLU 109 2.95 9 0.20 0.21 + +++ +++ *+ VdW O ASN 107 - N GLU 109 2.75 9 0.20 0.24 + + ++ +++ +* VdW CG TRP 135 - C TRP 135 2.90 8 0.13 0.26 + + ++ + + +* VdW CG2 ILE 144 - C ILE 144 2.90 20 0.27 0.29 +++++++++*++++++++++ Angle PSI THR 39 120.00 150.00 17 8.07 15.89 +++++++++++ +* ++ ++ Angle PSI PRO 40 116.00 150.00 17 7.17 15.21 ++++ ++++++ ++ ++*++ Angle PHI VAL 43 -130.00 -110.00 12 5.22 7.43 + ++* + + ++ ++ ++ Angle PSI LEU 47 94.00 144.00 20 11.87 14.99 ++++++++++++++*+++++ Angle PSI CYS 62 148.00 170.00 6 3.30 8.03 + * +++ + Angle PHI ILE 63 -151.00 -129.00 14 6.37 13.04 ++ + *++ ++ ++++++ Angle PHI ASP 88 -73.00 -53.00 9 4.51 8.86 + ++ + + +*+ + Angle PHI TYR 95 -144.00 -114.00 11 4.66 8.30 +++ + ++ *++++ Angle PSI TYR 95 142.00 162.00 19 11.48 15.63 +++++++*++ +++++++++ Angle PHI GLU 96 -157.00 -125.00 19 13.03 18.94 +++++++++* +++++++++ Angle PHI ARG 97 -112.00 -88.00 17 8.28 13.22 + ++++++++ +++++*+ + Angle PHI ASP 106 -81.00 -55.00 10 4.40 8.64 ++ +++ + *++ + Angle PHI SER 108 -88.00 -50.00 19 7.46 9.89 ++++++++++++++++ ++* Angle PHI TYR 116 -125.00 -97.00 7 3.33 5.97 * + + +++ + Angle PSI MET 117 113.00 151.00 9 5.12 12.88 +++ + + + + +* Angle PHI TRP 118 -103.00 -65.00 13 6.01 13.18 + ++++ + ++++ + + * Angle PSI ARG 137 -51.00 -31.00 9 4.09 6.05 ++++ + + + +* Angle PHI LEU 138 -91.00 -71.00 10 4.31 6.62 ++++ + + + ++* 61 violated distance constraints. 18 violated angle constraints. RMSDs for residues 18..123: Average backbone RMSD to mean : 0.90 +/- 0.26 A (0.59..1.73 A; 20 structures) Average heavy atom RMSD to mean : 1.48 +/- 0.23 A (1.21..2.25 A; 20 structures)