Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 46.88 25 0.1036 1.14 31 36.1 0.38 28 4.1894 22.41 2 51.45 23 0.1084 1.13 37 38.7 0.44 38 4.5518 22.11 3 52.57 26 0.1078 1.61 37 41.2 0.46 35 4.5670 21.25 4 52.69 25 0.1053 1.51 50 42.1 0.47 39 4.8452 25.52 5 53.09 23 0.1113 1.99 34 40.1 0.40 27 4.1472 25.79 6 55.07 28 0.1118 1.42 30 40.7 0.46 36 4.8061 23.57 7 55.48 26 0.1126 1.44 37 41.1 0.40 36 4.6837 23.09 8 55.91 32 0.1123 1.21 41 42.8 0.36 37 4.7702 21.57 9 56.10 23 0.1083 1.42 49 43.5 0.41 34 5.1675 27.09 10 56.22 24 0.1087 1.55 45 45.6 0.47 34 4.9288 33.31 11 56.52 31 0.1114 1.51 46 43.0 0.41 34 4.7379 21.44 12 56.56 24 0.1099 1.79 48 43.6 0.64 31 4.5231 24.74 13 56.66 28 0.1146 1.50 35 39.6 0.45 33 4.6301 23.07 14 57.45 28 0.1071 1.47 57 46.6 0.66 41 5.0167 21.91 15 57.45 30 0.1109 1.16 50 47.3 0.43 39 4.9027 31.90 16 57.98 28 0.1133 1.47 40 43.3 0.39 36 5.0417 23.92 17 59.88 29 0.1101 1.52 48 47.2 0.41 44 5.7892 27.78 18 60.34 30 0.1125 1.28 53 48.9 0.40 46 5.3826 24.78 19 60.42 35 0.1135 1.29 59 53.0 0.43 39 4.7350 25.40 20 60.83 25 0.1102 1.76 60 48.8 0.64 41 5.5610 38.82 Ave 55.98 27 0.1102 1.46 44 43.7 0.46 36 4.8488 25.47 +/- 3.33 3 0.0028 0.22 9 4.0 0.09 5 0.3976 4.42 Min 46.88 23 0.1036 1.13 30 36.1 0.36 27 4.1472 21.25 Max 60.83 35 0.1146 1.99 60 53.0 0.66 46 5.7892 38.82 Cut 0.60 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H VAL 31 - HB ILE 32 4.00 6 0.57 0.73 + * + + ++ peak 1443 Upper H ILE 32 - QD2 LEU 36 3.64 14 0.73 1.15 ++++++ ++ + * +++ + peak 384 Upper H ASP 37 - HB2 ARG 38 4.15 12 0.63 0.85 +++ + +*+ ++++ + peak 1432 Upper H THR 39 - HA PRO 40 4.00 20 0.84 1.23 +++++++++*++++++++++ peak 569 Upper HA GLU 41 - HB ILE 42 4.79 20 1.07 1.52 ++++++++++++++++*+++ peak 271 Upper HB3 GLU 41 - H ILE 42 3.53 8 0.56 0.93 ++ * +++ + + peak 54 Upper HG3 GLU 41 - QG2 ILE 42 3.19 6 0.36 1.13 * + ++ + + peak 991 Upper H ILE 42 - HB ILE 42 3.11 6 0.50 0.84 + + ++ * + peak 58 Upper H ALA 45 - H THR 46 3.71 17 0.66 0.72 + ++++++*+++++ ++++ peak 507 Upper HA ALA 45 - QD1 ILE 102 3.89 7 0.55 0.88 + +* + + ++ peak 1961 QD1 ILE 102 - HA ALA 112 Upper QB ALA 45 - QG2 THR 46 2.84 20 0.91 1.07 +++++++++++++*++++++ peak 289 Upper QG2 THR 46 - H LEU 47 3.27 13 0.64 0.80 + +++ + *+ +++ +++ peak 665 H LEU 47 - QG2 VAL 71 Upper HB3 ASP 82 - H LEU 84 3.64 20 0.91 1.07 ++++++++++++++++++*+ peak 199 Upper HA LEU 87 - QD1 LEU 87 3.34 8 0.55 0.76 +++ ++ + *+ peak 2178 Upper HG LEU 87 - QG2 ILE 119 3.18 17 0.89 1.27 ++ *++++++++++++++ peak 1818 Upper QD1 LEU 87 - QE TYR 116 3.96 14 0.78 1.21 ++ ++ *+++ ++++ ++ peak 526 Upper HA GLU 94 - H ILE 119 4.76 13 0.64 1.03 + ++* + + +++ + + ++ peak 667 Upper H GLU 96 - HA TRP 118 4.58 10 0.77 1.76 + ++ + +++ + +* peak 888 Upper QG2 VAL 98 - QD TYR 116 3.44 13 0.65 1.01 ++ +++++ ++ +*++ peak 93 Upper HB ILE 102 - H VAL 103 3.22 15 0.61 0.67 ++++++++* +++ +++ peak 1116 Upper H VAL 103 - HG2 ARG 104 3.85 19 1.03 1.61 ++*++ ++++++++++++++ peak 1118 Upper H ARG 104 - HG3 ARG 104 3.48 6 0.28 0.88 + + + * ++ peak 2 Upper HG2 ARG 104 - H ASP 106 4.08 14 0.93 1.33 ++ ++*+ + + ++++++ peak 454 Upper HG3 ARG 104 - H GLU 109 3.88 15 0.77 1.44 ++ +++ + ++ * ++++++ peak 250 H GLU 109 - HD2 LYS 110 Upper HD3 ARG 104 - H ASN 107 4.41 11 0.68 1.51 +++ ++ + *++ + + peak 432 Upper H ASP 106 - H SER 108 3.98 6 0.43 0.75 + + +++* peak 453 Upper HB3 LYS 114 - HA TYR 116 4.86 7 0.56 0.77 + + + + * ++ peak 882 Upper H GLU 134 - HE1 HIS 139 4.35 9 0.53 0.76 ++ +++ * + ++ peak 182 Upper HA ARG 137 - QD1 LEU 138 4.87 6 0.26 0.72 + + + ++ * peak 1001 Upper HA MET 151 - HG3 GLU 152 4.24 20 0.76 0.91 +++++++++++++*++++++ peak 1100 Upper H CYS 153 - HB3 LYS 154 4.25 17 0.67 0.74 +++++ ++* +++++++++ peak 481 VdW HA ASN 33 - O ARG 38 2.30 9 0.17 0.29 +++ * + ++ + + VdW O ASN 33 - HA ASP 37 2.30 13 0.22 0.45 + ++ +++ ++*+ ++ + VdW N VAL 34 - CG2 VAL 34 2.85 8 0.11 0.24 +* ++ + + + + VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 +++++++++++++++*++++ VdW N ILE 42 - CG2 ILE 42 2.85 6 0.18 0.24 + + +* ++ VdW CG2 ILE 42 - CD1 ILE 42 3.00 11 0.18 0.25 + +++ ++++ ++* VdW CG1 ILE 42 - C ILE 42 2.90 20 0.26 0.33 +++++++++*++++++++++ VdW HG12 ILE 42 - N VAL 43 2.45 8 0.12 0.26 + + +++ *+ + VdW HA LEU 47 - CD PRO 48 2.60 19 0.25 0.30 +++++++++++*+++ ++++ VdW HA PHE 50 - CD2 PHE 50 2.60 6 0.08 0.24 + + + + + * VdW CG GLN 51 - C GLN 51 2.90 11 0.15 0.24 +++ + + + + ++ +* VdW HA VAL 64 - CD PRO 65 2.60 6 0.18 0.22 + + * + + + VdW N HIS 72 - CG HIS 72 2.85 8 0.12 0.21 *+ ++ + + ++ VdW N VAL 75 - CG1 VAL 75 2.85 6 0.12 0.24 + *++ ++ VdW CG2 VAL 75 - C VAL 75 2.90 11 0.17 0.33 + + + + +*++ +++ VdW CG1 VAL 79 - C VAL 79 2.90 17 0.21 0.29 ++*++++++++++ +++ + VdW O SER 81 - N GLU 85 2.75 9 0.16 0.24 ++++ ++ + + * VdW CD1 LEU 87 - O GLU 94 2.90 7 0.11 0.33 ++ + ++ * + VdW O GLU 94 - HA ILE 119 2.30 6 0.09 0.45 ++ + * + + VdW O GLU 94 - HB ILE 119 2.30 13 0.21 0.46 ++ +* ++++ ++++ + VdW O GLU 96 - HA TYR 116 2.30 8 0.15 0.39 ++ + + * ++ + VdW CG2 VAL 98 - O THR 115 2.90 8 0.17 0.26 ++ +* +++ + VdW O VAL 100 - O VAL 113 2.60 6 0.17 0.33 + + + ++ * VdW CG2 ILE 102 - CD1 ILE 102 3.00 18 0.22 0.24 +++++ ++++ *++++++++ VdW N ARG 104 - HG2 ARG 104 2.45 8 0.17 0.44 +*++ + ++ + VdW H GLU 105 - CG GLU 105 2.55 7 0.17 0.31 +++* + + + VdW C ASN 107 - N GLU 109 2.95 11 0.19 0.36 ++ + + + *+ ++++ VdW O ASN 107 - C SER 108 2.80 7 0.15 0.26 + + * + +++ VdW O ASN 107 - N GLU 109 2.75 12 0.21 0.44 ++ ++ + + *+ ++++ VdW O SER 108 - C GLU 109 2.80 9 0.18 0.32 ++ + + + +++* VdW CG2 ILE 119 - C ILE 119 2.90 13 0.20 0.33 ++ *+ ++++ ++++ + VdW HA ASP 123 - CD PRO 124 2.60 6 0.09 0.30 + + * ++ + VdW C LEU 138 - H LYS 140 2.45 6 0.16 0.36 + ++ + +* Angle PHI VAL 31 -76.00 -56.00 18 6.77 10.61 +++++++++ +++*++++ + Angle PHI VAL 34 -81.00 -61.00 19 11.01 19.67 ++++++++++++*+ +++++ Angle PHI THR 39 -125.00 -97.00 14 6.16 14.99 ++++++ * + +++++ + Angle PSI THR 39 120.00 150.00 17 7.31 12.62 ++++++++ ++++*+ ++ + Angle PSI PRO 40 116.00 150.00 10 5.21 10.82 + + + * + + ++ ++ Angle PHI ILE 42 -128.00 -98.00 6 4.03 15.44 + + ++ * + Angle PHI SER 44 -115.00 -77.00 14 5.40 7.68 *++++ + ++++++++ Angle PSI SER 44 123.00 143.00 6 3.53 8.34 + ++ *+ + Angle PSI PHE 50 145.00 175.00 7 3.72 8.34 * ++ + + ++ Angle PHI ILE 63 -151.00 -129.00 8 4.73 8.76 + + +++*+ + Angle PSI ILE 63 146.00 170.00 19 7.14 10.20 +++++++*+++++++++++ Angle PSI SER 81 -48.00 -28.00 18 7.87 13.11 +++++++++++++ ++*++ Angle PHI ASP 82 -77.00 -57.00 11 4.72 8.35 + + ++++++ *+ + Angle PSI LEU 84 -51.00 -31.00 9 6.02 16.28 ++++ ++ * ++ Angle PHI TYR 95 -144.00 -114.00 14 8.39 13.78 ++*+++ + ++++ +++ Angle PHI GLU 96 -157.00 -125.00 15 8.93 22.23 ++ ++++*++ +++++ + Angle PSI GLU 96 129.00 163.00 18 7.45 10.97 +++++++++++++*+++ + Angle PSI VAL 98 146.00 170.00 12 5.51 13.53 + +++ + + +++ + *+ Angle PSI THR 99 127.00 151.00 7 3.11 7.41 ++ + +++ * Angle PHI VAL 103 -130.00 -84.00 19 15.51 22.93 ++++++++*+ +++++++++ Angle PSI VAL 103 108.00 152.00 9 5.36 12.89 +++ +++ + * + Angle PSI GLU 105 -55.00 -35.00 12 8.31 20.27 +++ +* + +++ ++ + Angle PHI ASP 106 -81.00 -55.00 13 5.99 11.23 *+ ++ +++ ++ ++++ Angle PHI SER 108 -88.00 -50.00 14 8.26 16.00 ++ ++++* + ++ ++++ Angle PHI LYS 110 -109.00 -67.00 17 8.67 16.85 ++++ +++++++ +++*++ Angle PSI LYS 110 125.00 147.00 20 9.10 13.72 +++++++++++++*++++++ Angle PSI ALA 112 118.00 144.00 14 6.67 13.49 +++ + ++ * +++++++ Angle PHI THR 115 -156.00 -112.00 11 5.33 10.90 +++ + + +++ ++* Angle PSI THR 115 123.00 171.00 19 7.56 12.27 +++++++*++ +++++++++ Angle PHI TYR 116 -125.00 -97.00 20 15.82 21.44 ++++++++++*+++++++++ Angle PHI MET 117 -141.00 -103.00 19 12.54 25.35 ++++++++++++++++* ++ Angle PSI MET 117 113.00 151.00 6 4.08 17.16 ++ + + + * Angle PHI TRP 118 -103.00 -65.00 12 6.62 16.48 + ++++ ++++ + * + Angle PHI ASN 120 -107.00 -79.00 6 3.60 18.14 + + + *++ Angle PHI TRP 135 -74.00 -54.00 13 5.65 8.40 ++ ++ * +++++++ + Angle PSI TRP 135 -52.00 -32.00 17 19.41 27.09 ++++++++* ++++ ++++ Angle PHI LYS 136 -72.00 -52.00 17 8.33 11.84 +++++++++ ++++ +*++ Angle PSI LEU 138 -45.00 -15.00 8 5.12 15.22 + ++ ++ * ++ Angle PHI HIS 139 -115.00 -77.00 15 6.70 12.55 ++*+++++++ +++ + + Angle PSI HIS 139 -37.00 5.00 7 4.09 18.81 ++ + *+++ Angle PHI GLU 152 -76.00 -56.00 7 4.86 8.14 + + +* + + + Angle PSI GLU 152 -51.00 -31.00 12 5.14 7.90 + +++ ++ ++++ *+ 31 violated distance constraints. 42 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 6.40 +/- 1.92 A (4.27..9.80 A) Average heavy atom RMSD to mean : 6.88 +/- 1.99 A (4.67..10.50 A)