Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 92.80 26 100.6 1.43 25 33.4 0.69 41 651.3 41.56 2 93.01 21 100.4 2.10 21 28.7 0.52 47 759.3 46.74 3 93.28 25 100.7 1.84 34 37.4 0.91 41 657.2 30.95 4 93.64 19 96.8 2.20 39 33.0 0.52 46 741.7 35.38 5 97.79 22 104.7 1.52 43 39.7 0.78 42 642.6 37.72 6 98.08 18 106.1 1.68 61 48.5 0.62 50 711.7 28.74 7 99.42 27 105.2 2.16 31 32.7 0.70 42 673.4 43.27 8 100.18 25 110.4 1.58 54 43.0 0.84 45 653.6 48.29 9 102.74 22 107.4 1.89 53 44.1 0.54 54 783.8 37.17 10 102.90 21 109.6 1.73 43 41.1 0.70 49 695.3 40.50 11 103.82 18 117.3 1.65 39 39.3 0.55 60 863.5 47.72 12 104.03 22 107.5 1.61 49 45.9 0.72 45 701.7 68.19 13 104.43 18 110.2 1.96 45 41.1 0.64 49 816.7 51.04 14 104.60 22 107.5 1.82 43 40.1 0.73 53 797.8 35.67 15 104.66 16 104.4 1.85 40 40.0 0.45 39 726.7 67.13 16 105.92 23 114.4 1.72 49 47.1 0.65 51 731.2 39.55 17 108.19 27 114.3 1.86 46 41.6 0.66 55 786.1 50.79 18 108.34 24 113.9 1.63 47 42.7 0.69 58 754.0 41.84 19 110.13 22 111.1 1.89 54 45.0 0.58 62 894.7 37.18 20 110.41 23 110.2 2.01 56 46.0 0.87 46 758.2 46.40 Ave 101.92 22 107.6 1.81 44 40.5 0.67 49 740.0 43.79 +/- 5.54 3 5.3 0.21 10 5.2 0.12 6 68.6 9.96 Min 92.80 16 96.8 1.43 21 28.7 0.45 39 642.6 28.74 Max 110.41 27 117.3 2.20 61 48.5 0.91 62 894.7 68.19 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.90 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HN VAL 18 - HA VAL 70 4.18 18 1.22 1.97 +++*+++++ ++++ +++++ # peak 274 # SUP 1.42 HA1 GLY 16 - HN VAL 18 # SUP 2.39 Upper HN GLN 17 - HA VAL 18 3.39 12 0.83 1.68 +++*+ +++ + ++ + # peak 284 # SUP 4.76 HN GLN 17 - HA VAL 70 # SUP 1.37 Upper HA ALA 20 - HN THR 23 4.08 10 0.87 2.01 + + + + + + + ++ * # peak 328 # SUP 2.13 HN THR 23 - HA LEU 71 # SUP 0.02 Upper HN ILE 19 - HN LEU 71 4.73 7 0.79 1.43 * ++ +++ + # peak 435 # SUP 1.46 HN LEU 71 - HN LEU 73 # SUP 1.80 HN VAL 42 - HN LEU 71 # SUP 0.74 Upper HA LEU 71 - HN LEU 73 4.48 13 1.12 1.72 +++ ++++ + + + *++ # peak 443 # SUP 1.50 HA VAL 43 - HN LEU 73 # SUP 1.42 Upper QG GLN 90 - HN MET 92 4.38 9 0.61 1.02 + + + ++ *+++ # peak 738 # SUP 0.81 HB2 ASP- 44 - HN MET 92 # SUP 0.40 HB3 PHE 72 - HN MET 92 # SUP 0.02 Upper HN LEU 73 - HB3 LYS+ 74 3.81 7 0.62 1.46 + + ++ + + * # peak 842 # SUP 3.87 HB VAL 42 - HN LEU 73 # SUP 2.96 HG3 LYS+ 65 - HN LEU 73 # SUP 0.22 HN LEU 73 - QB LEU 98 # SUP 0.02 Upper HA GLU- 36 - HN THR 39 4.52 15 0.97 1.51 + + +*++ ++++ +++++ # peak 1042 # SUP 2.28 HN THR 39 - HA ALA 124 # SUP 0.02 Upper HA TRP 27 - HE1 TRP 27 5.08 14 0.95 1.07 +++*++ ++ + ++ ++ + # peak 1138 # SUP 2.70 HE1 TRP 27 - HA ALA 91 # SUP 0.02 Upper HN GLN 116 - HN ILE 119 3.43 17 1.14 1.70 +++ ++++ +++*+++++ + # peak 1172 # SUP 2.74 HN GLU- 114 - HN ILE 119 # SUP 1.21 HN LEU 71 - HN ILE 119 # SUP 0.02 Upper HB3 LYS+ 121 - HD2 LYS+ 121 2.40 19 1.03 1.17 +++++++++*+++++++ ++ # peak 1665 # SUP 7.80 Upper HZ PHE 72 - QG1 VAL 75 3.41 11 0.99 1.40 + +++++++ + * + # peak 2235 # SUP 1.93 QD PHE 72 - QG1 VAL 75 # SUP 1.50 Upper HN SER 37 - HB2 LYS+ 38 3.91 15 1.08 1.36 + + ++++ ++++ *++++ # peak 2529 # SUP 4.90 Upper QB ALA 120 - HN LEU 123 2.91 20 1.31 1.43 *+++++++++++++++++++ # peak 2751 # SUP 1.37 QB ALA 120 - HN ALA 124 # SUP 0.56 Upper QD1 LEU 63 - HB THR 94 3.82 13 0.93 1.46 + ++* + ++ + +++++ # peak 2776 # SUP 0.37 QD1 LEU 63 - HA LYS+ 65 # SUP 0.51 QD1 LEU 63 - QB SER 117 # SUP 0.46 QD1 LEU 63 - HA ALA 120 # SUP 0.08 QD1 LEU 63 - HA LYS+ 121 # SUP 0.08 QB SER 48 - QD1 LEU 63 # SUP 0.02 QB SER 48 - QD1 LEU 73 # SUP 0.02 QD1 LEU 73 - HB THR 94 # SUP 0.02 HA2 GLY 51 - QD1 LEU 73 # SUP 0.02 QD1 LEU 104 - HA ALA 120 # SUP 0.10 HA2 GLY 16 - QD1 LEU 63 # SUP 0.02 HA LYS+ 65 - QD1 LEU 73 # SUP 0.02 HA2 GLY 51 - QD1 LEU 63 # SUP 0.02 QD1 LEU 73 - HA ALA 120 # SUP 0.02 QD1 LEU 73 - QB SER 85 # SUP 0.02 HA2 GLY 16 - QD1 LEU 73 # SUP 0.02 QD1 LEU 73 - HA LYS+ 121 # SUP 0.02 Upper HB3 LEU 67 - HG2 PRO 68 2.73 13 0.95 1.34 +++ + *++ ++++++ # peak 2823 # SUP 2.83 HB ILE 19 - HB3 LEU 67 # SUP 0.02 Upper HB VAL 70 - HZ PHE 72 3.91 16 1.30 1.89 + +++++ ++++ ++++*+ # peak 2854 # SUP 3.30 Upper HA VAL 70 - HB2 PHE 72 3.87 10 0.87 2.10 +*+ ++ + + +++ # peak 2882 # SUP 1.83 HA VAL 18 - HB2 PHE 72 # SUP 0.02 HB2 PHE 72 - HA GLN 116 # SUP 0.02 Upper HA VAL 70 - HB3 PHE 72 4.00 7 0.88 2.16 + *+++ + + # peak 2883 # SUP 1.82 HA1 GLY 16 - HB3 PHE 72 # SUP 0.02 HB2 SER 37 - HB3 PHE 72 # SUP 0.02 HB3 PHE 72 - HA GLN 116 # SUP 0.02 Upper HA THR 118 - HB ILE 119 3.99 16 1.32 1.88 ++++++++++++ ++ +* # peak 3288 # SUP 4.54 HB VAL 108 - HA THR 118 # SUP 0.65 Upper HA THR 118 - HG12 ILE 119 4.01 19 1.26 1.70 +++++++++++++*+++ ++ # peak 3289 # SUP 6.01 Upper HB THR 118 - HA ILE 119 2.95 19 1.48 1.86 ++++++++++ +++++*+++ # peak 3295 # SUP 4.75 HD3 PRO 58 - HB THR 118 # SUP 0.52 Upper QD1 ILE 119 - HN HIS 122 3.66 7 1.03 1.96 + *+ ++++ # peak 3326 # SUP 1.91 HH2 TRP 87 - QD1 ILE 119 # SUP 0.02 Upper HG12 ILE 19 - HZ PHE 72 5.11 8 0.80 1.89 ++ ++* + ++ # peak 203 # SUP 2.08 HZ PHE 72 - HB3 LYS+ 74 # SUP 2.29 HZ PHE 72 - QB ALA 110 # SUP 0.02 Upper QB ALA 64 - HB2 PHE 72 3.63 7 0.75 1.81 +++ *+ + + # peak 1244 # SUP 2.79 QB ALA 47 - HN ASP- 78 # SUP 0.75 QG1 VAL 42 - HN ASP- 78 # SUP 0.55 HN ASP- 78 - HG2 LYS+ 112 # SUP 0.08 Angle PSI GLY 16 355.00 15.00 12 7.38 15.25 + *+++ ++ +++ ++ Angle PSI GLN 17 129.00 171.00 14 11.86 31.75 +++ ++* +++ + ++++ Angle PHI VAL 18 244.00 280.00 8 6.39 27.40 ++* ++ + + + Angle PSI VAL 18 119.00 141.00 8 4.83 14.51 + * ++ + ++ + Angle PHI ILE 19 240.00 280.00 8 4.64 19.53 + * ++ ++ + + Angle PSI ILE 19 114.00 146.00 9 6.01 23.54 ++ *+ + + + ++ Angle PHI ALA 20 250.00 278.00 6 5.07 33.89 ++ * + + + Angle PSI ALA 20 109.00 143.00 15 7.51 15.99 + +++ +++* ++ +++++ Angle PSI CYS 21 107.00 163.00 20 24.37 33.50 ++++++++++++++*+++++ Angle PHI GLU- 25 288.00 308.00 7 3.55 8.07 * + +++ + + Angle PSI GLU- 25 309.00 329.00 8 4.25 11.92 + + +* + + + + Angle PHI LEU 31 285.00 305.00 9 4.65 10.40 + ++ *+ ++ + + Angle PHI GLN 32 286.00 306.00 8 4.00 8.62 + + ++ * ++ + Angle PSI ALA 34 311.00 331.00 13 6.29 13.69 ++ ++ ++++ +* ++ + Angle PHI ASN 35 285.00 305.00 13 7.10 11.93 + ++ ++++ ++++*+ Angle PSI GLU- 36 317.00 337.00 12 5.18 7.89 + + + + +++ ++ *++ Angle PSI LYS+ 38 25.00 51.00 8 4.62 9.68 + + +* + + ++ Angle PSI THR 39 117.00 143.00 7 4.58 10.12 ++++ + +* Angle PHI VAL 42 227.00 263.00 12 6.02 13.88 ++* + +++++++ + Angle PSI VAL 43 116.00 160.00 7 4.44 14.67 + +*++ + + Angle PSI ASP- 44 102.00 128.00 8 4.78 17.81 + + + ++++* Angle PSI PHE 45 119.00 145.00 8 5.60 19.16 + ++* + +++ Angle PSI CYS 53 308.00 328.00 12 6.63 14.33 +++ + ++ * ++++ + Angle PHI ARG+ 54 282.00 302.00 11 6.37 17.01 ++ + + * +++++ + Angle PSI ARG+ 54 310.00 330.00 8 4.40 11.74 * +++ + ++ + Angle PHI PHE 55 271.00 301.00 7 2.45 8.92 * ++ + + + + Angle PSI PRO 58 317.00 327.00 10 5.29 17.21 +*+ +++ ++++ Angle PHI PHE 59 280.00 300.00 14 8.75 18.56 +++*++++++ ++++ Angle PSI ASP- 62 307.00 327.00 8 5.47 16.98 +*+ + + + ++ Angle PHI LEU 63 287.00 307.00 7 4.08 20.46 *+ + + + ++ Angle PSI LEU 63 306.00 326.00 10 5.91 18.99 + +++ + + + * + + Angle PHI ALA 64 286.00 306.00 10 5.30 12.61 + + +* + + + ++ + Angle PSI ALA 64 307.00 327.00 16 7.76 13.06 ++++ + ++*+++++ +++ Angle PHI LYS+ 65 281.00 301.00 12 7.93 20.96 ++ + + +++ ++ +* + Angle PHI LYS+ 66 264.00 294.00 8 5.45 16.89 +* + + +++ + Angle PSI LYS+ 66 320.00 354.00 9 5.99 24.54 + ++ + + * +++ Angle PSI VAL 70 114.00 134.00 10 6.73 19.01 * + + + ++ ++++ Angle PHI LEU 71 230.00 270.00 8 5.67 24.88 + + + +++ + * Angle PSI LEU 71 116.00 136.00 20 31.48 67.13 ++++++++++++++*+++++ Angle PHI PHE 72 237.00 271.00 16 14.67 45.68 +++ ++++ +++++*++ + Angle PSI PHE 72 123.00 143.00 18 27.43 50.79 +++ +++++++ ++++*+++ Angle PHI LEU 73 225.00 253.00 14 11.80 39.55 ++ ++++++ + + *++ + Angle PSI LEU 73 132.00 166.00 15 18.42 68.19 ++++++ ++++*++ + + Angle PHI LYS+ 74 213.00 255.00 19 30.60 46.74 +*+++++++++++++++++ Angle PSI LYS+ 74 116.00 140.00 11 8.83 27.51 + + ++++++++ * Angle PHI VAL 75 228.00 266.00 8 4.98 16.36 + ++ ++ ++* Angle PSI VAL 75 118.00 138.00 11 6.50 15.45 + + +*++++ + ++ Angle PHI ASP- 76 248.00 290.00 13 6.15 16.69 ++ +++ +++ +++ *+ Angle PHI THR 77 288.00 308.00 8 3.40 8.13 + *+ +++ ++ Angle PSI SER 82 316.00 336.00 7 3.70 9.15 +++ ++ *+ Angle PSI VAL 83 303.00 323.00 7 3.67 7.10 + + ++ ++* Angle PHI ALA 91 230.00 276.00 20 9.66 14.72 ++++++++*+++++++++++ Angle PSI ALA 91 120.00 154.00 20 28.16 35.67 +++++++++++++*++++++ Angle PHI MET 92 226.00 270.00 20 28.05 36.91 ++++++++++++*+++++++ Angle PSI MET 92 103.00 165.00 9 7.06 26.06 + + + ++ *+++ Angle PSI PRO 93 128.00 154.00 12 8.42 20.05 +++* + +++++ ++ Angle PHI THR 94 210.00 250.00 10 5.11 13.69 +++ + ++++ + * Angle PSI THR 94 127.00 161.00 8 4.56 23.58 + ++ + +++* Angle PSI PHE 95 122.00 144.00 6 3.35 13.20 ++ ++ +* Angle PHI LYS+ 102 232.00 258.00 10 5.41 12.26 + + +++ + ++*+ Angle PSI LYS+ 102 131.00 163.00 7 3.21 9.63 * ++++ + + Angle PHI ASP- 105 199.00 229.00 6 4.30 18.10 + * + ++ + Angle PSI LYS+ 106 129.00 157.00 9 6.10 20.59 + + + * +++++ Angle PHI VAL 107 216.00 244.00 10 5.67 21.06 + +++ + + +++ * Angle PSI VAL 107 121.00 145.00 12 7.79 21.04 + ++ + ++++*+++ Angle PHI VAL 108 242.00 276.00 6 5.03 20.65 + + + ++ * Angle PSI LYS+ 111 112.00 174.00 6 4.20 14.57 + + ++ *+ Angle PHI LYS+ 112 291.00 311.00 7 3.73 8.78 + + +* + + + Angle PSI GLU- 114 310.00 330.00 6 3.54 14.81 ++++ +* Angle PHI LEU 115 286.00 306.00 10 5.24 17.89 + + + + + * + +++ Angle PSI LEU 115 307.00 327.00 15 8.61 16.36 ++ + +++*++++ ++++ Angle PHI GLN 116 286.00 306.00 14 10.86 30.33 ++ +++++++ * ++++ 25 violated distance constraints. 72 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 3.05 +/- 0.84 A (2.09..5.40 A) Average heavy atom RMSD to mean : 3.45 +/- 0.82 A (2.44..5.72 A)