Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 58.38 11 68.8 1.61 48 38.8 0.54 29 422.8 35.79 2 58.47 8 72.9 1.41 46 38.7 0.57 27 391.2 30.51 3 58.51 11 66.7 1.54 45 39.4 0.55 23 364.0 37.06 4 58.88 10 74.5 1.74 40 37.5 0.62 21 331.9 32.96 5 60.90 4 79.0 1.10 46 41.9 0.56 32 479.3 31.24 6 61.06 10 75.2 1.30 43 39.5 0.60 30 364.2 25.46 7 61.38 14 75.9 1.43 44 37.1 0.56 23 338.8 26.48 8 61.61 10 74.0 1.30 40 41.2 0.65 32 458.7 33.78 9 62.18 10 77.7 1.52 37 43.8 0.54 24 378.1 34.36 10 62.19 12 78.1 1.42 46 42.9 0.66 27 356.0 25.14 11 62.57 13 74.9 1.61 38 41.2 0.55 28 364.9 27.86 12 63.15 12 82.1 1.69 38 38.7 0.41 32 414.2 33.07 13 63.73 13 76.4 1.34 58 44.8 0.65 27 350.3 31.34 14 63.99 9 74.4 1.36 44 46.6 0.50 32 455.4 44.30 15 64.13 11 70.3 1.69 34 38.9 0.50 32 569.0 45.37 16 64.42 11 75.0 1.20 48 42.2 0.59 27 435.2 34.73 17 66.28 13 77.3 1.49 53 44.2 0.77 25 379.4 39.24 18 66.36 13 83.2 1.33 53 44.8 0.52 22 386.0 29.76 19 67.25 12 76.8 1.39 43 40.9 0.53 35 526.3 31.72 20 67.68 10 79.9 1.35 66 47.8 0.50 34 463.8 37.92 Ave 62.66 11 75.6 1.44 46 41.5 0.57 28 411.5 33.40 +/- 2.81 2 4.0 0.17 7 3.0 0.08 4 62.6 5.40 Min 58.38 4 66.7 1.10 34 37.1 0.41 21 331.9 25.14 Max 67.68 14 83.2 1.74 66 47.8 0.77 35 569.0 45.37 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 HA SER 85 - HA PRO 86 2.71 6 0.57 1.30 * + ++ + + # peak 1014 # SUP 1.00 HA LYS+ 108 - HA LYS+ 111 # SUP 0.20 HA GLU- 12 - HA HIS+ 14 # SUP 0.86 HA GLU- 75 - HA LYS+ 111 # SUP 0.34 HA GLU- 107 - HA LYS+ 111 # SUP 0.09 HA GLU- 64 - HA LYS+ 66 # SUP 0.24 HA MET 118 - HA ASN 119 # SUP 0.24 HA ARG+ 84 - HA PRO 86 # SUP 0.63 HB THR 24 - HA LYS+ 108 # SUP 0.02 HB THR 24 - HA GLU- 107 # SUP 0.02 HA GLU- 64 - HA LYS+ 111 # SUP 0.02 HA LYS+ 66 - HA LYS+ 108 # SUP 0.02 HA LYS+ 66 - HA GLU- 75 # SUP 0.02 Upper QD1 ILE 100 - QG2 ILE 101 2.44 8 0.93 1.74 + +* + + + + + # peak 1199 # SUP 3.88 QG2 ILE 48 - QD1 ILE 100 # SUP 0.37 QG1 VAL 62 - QD1 ILE 100 # SUP 0.02 Upper HA GLU- 18 - HB ILE 19 3.98 10 0.76 1.61 *++ + + + +++ + # peak 1522 # SUP 4.61 HA GLU- 18 - HB3 LEU 90 # SUP 0.02 HB ILE 19 - HB THR 39 # SUP 0.02 Upper HG3 LYS+ 63 - HB2 PRO 116 2.59 6 0.50 1.43 ++ * + ++ # peak 2054 # SUP 0.37 HG3 ARG+ 53 - HB3 LYS+ 55 # SUP 1.39 HG2 PRO 31 - HB2 PRO 86 # SUP 0.52 HB3 LYS+ 63 - HB2 PRO 116 # SUP 0.55 HB3 GLU- 18 - HB2 PRO 35 # SUP 0.95 HG2 PRO 31 - HB3 LYS+ 55 # SUP 0.02 HG3 LYS+ 63 - HB2 GLU- 75 # SUP 0.02 HB2 ARG+ 84 - HB2 PRO 86 # SUP 0.32 HB3 GLU- 18 - HB2 PRO 86 # SUP 0.18 HB2 PRO 35 - HG2 ARG+ 84 # SUP 0.10 HB3 LYS+ 55 - HG3 LYS+ 63 # SUP 0.02 HG2 ARG+ 84 - HB2 PRO 86 # SUP 0.30 HG2 PRO 31 - HB2 PRO 116 # SUP 0.02 HG2 PRO 31 - HB2 PRO 35 # SUP 0.02 HB3 LYS+ 108 - HB2 PRO 116 # SUP 0.02 HB3 GLU- 18 - HB3 LYS+ 55 # SUP 0.09 HB2 PRO 35 - HB2 ARG+ 84 # SUP 0.02 HB2 PRO 35 - HG3 LYS+ 63 # SUP 0.02 HG2 PRO 31 - HB2 GLU- 75 # SUP 0.02 Upper HB2 LEU 17 - HB3 GLU- 50 3.05 7 0.64 1.61 ++++ * + + # peak 2340 # SUP 0.91 HB3 GLU- 50 - HD3 PRO 59 # SUP 0.79 HB ILE 48 - HB3 GLU- 50 # SUP 0.93 HB3 LEU 23 - HB3 GLU- 50 # SUP 0.09 HB3 GLU- 50 - HB2 LYS+ 117 # SUP 0.02 HB3 GLU- 18 - HB3 GLU- 50 # SUP 0.24 Upper HG2 PRO 116 - HB2 LYS+ 117 2.79 8 0.88 1.32 + +* ++ + + + # peak 2570 # SUP 1.97 HB ILE 48 - HG2 PRO 116 # SUP 0.29 HB2 LEU 17 - HG3 PRO 86 # SUP 0.02 Upper HB2 GLN 16 - HN ILE 19 4.15 11 0.86 1.46 + ++++ +++ * ++ # peak 4030 # SUP 1.27 HB2 GLN 16 - HN MET 97 # SUP 0.02 Upper HN SER 69 - HA GLU- 75 3.11 7 0.79 1.69 ++++ +* + # peak 4162 # SUP 1.65 HA GLU- 56 - HN VAL 62 # SUP 1.23 HA ARG+ 84 - HN THR 95 # SUP 0.64 HN VAL 62 - HA GLU- 64 # SUP 2.18 HN PHE 34 - HA GLU- 56 # SUP 0.31 HA SER 85 - HN THR 95 # SUP 0.08 HN PHE 34 - HA ARG+ 84 # SUP 0.31 HN PHE 34 - HA SER 85 # SUP 0.02 HN SER 69 - HA SER 85 # SUP 0.02 Upper HN MET 97 - HA HIS+ 98 3.79 17 0.99 1.10 + ++++ ++++++++++*+ # peak 71 # SUP 1.91 HA ALA 33 - HN MET 97 # SUP 0.02 Upper HN LYS+ 32 - HA ALA 33 3.56 11 0.93 1.18 + + +*+ +++ +++ # peak 526 # SUP 1.89 HN LYS+ 32 - HA HIS+ 98 # SUP 0.02 Upper HA2 GLY 30 - HN LYS+ 32 4.17 7 0.84 1.31 + + *++ + + # peak 530 # SUP 2.89 HA LYS+ 20 - HN LYS+ 32 # SUP 0.96 Upper HG3 LYS+ 78 - HN LYS+ 81 3.28 12 1.00 1.35 + + +++ +++++ + * # peak 718 # SUP 2.76 HG LEU 43 - HN LYS+ 81 # SUP 0.85 Upper HN GLY 30 - HN LYS+ 32 5.02 9 0.92 1.49 + + + +++ + *+ # peak 919 # SUP 2.19 HN GLY 30 - HN ASN 57 # SUP 0.02 Upper QD1 LEU 17 - HD3 ARG+ 84 3.45 9 0.64 1.52 +++ + * + + ++ # peak 3651 # SUP 1.88 QG2 VAL 40 - HD3 ARG+ 84 # SUP 0.65 QD1 LEU 17 - HB3 PHE 34 # SUP 0.26 HB3 PHE 34 - QG2 VAL 40 # SUP 0.28 HG3 GLU- 18 - HA LYS+ 32 # SUP 2.61 HG3 GLU- 18 - HA MET 126 # SUP 0.02 Upper HB3 LYS+ 32 - HA LEU 90 2.83 6 0.61 1.34 ++ + *+ + # peak 3422 # SUP 3.37 HD3 LYS+ 32 - HA LEU 90 # SUP 2.28 HB3 PRO 52 - HA LEU 90 # SUP 0.46 HB ILE 19 - HA LEU 90 # SUP 0.02 HA LEU 90 - HG2 LYS+ 110 # SUP 0.11 HG LEU 17 - HA LEU 90 # SUP 0.02 QD2 LEU 17 - HD3 ARG+ 84 # SUP 1.89 QD2 LEU 17 - HB3 PHE 34 # SUP 0.60 Angle PHI LEU 17 229.00 273.00 14 9.22 22.22 ++ + +++*++++ +++ Angle PSI LEU 17 116.00 146.00 13 10.06 22.71 ++++* +++ ++ + ++ Angle PHI ILE 19 239.00 273.00 13 10.55 37.06 *++++ ++ ++ ++++ Angle PSI ILE 19 124.00 144.00 15 10.47 30.51 +*+ +++ + + + ++++++ Angle PHI LYS+ 20 204.00 242.00 8 5.88 16.43 ++ + + +* ++ Angle PSI LYS+ 20 128.00 162.00 10 6.90 22.52 ++ *+ ++ + + ++ Angle PHI ARG+ 22 225.00 267.00 9 4.38 14.11 + + +++ ++* + Angle PSI ASP- 28 127.00 157.00 11 6.20 19.05 *+++++ ++ + + + Angle PHI ILE 29 214.00 268.00 9 4.56 12.41 ++++ ++ + + * Angle PSI ILE 29 109.00 149.00 12 6.50 16.15 ++++*+++ + ++ + Angle PSI PRO 31 128.00 150.00 20 31.53 44.30 +++++++++++++*++++++ Angle PHI LYS+ 32 205.00 253.00 6 4.98 29.30 + + ++* + Angle PSI LYS+ 32 137.00 157.00 10 7.16 39.24 + + ++++ +*++ Angle PHI VAL 47 286.00 306.00 10 4.49 11.63 +++* + ++ ++ + Angle PSI VAL 47 304.00 324.00 6 3.19 16.27 * ++ ++ + Angle PHI ILE 48 291.00 311.00 8 4.69 13.05 ++ +* +++ + Angle PSI TRP 51 110.00 138.00 17 12.88 33.78 ++++++*+++++++ +++ Angle PHI ARG+ 53 285.00 305.00 10 4.54 8.28 ++ ++ + + *+ + + Angle PHI GLU- 54 256.00 286.00 10 5.95 16.19 + + +*+ + + + ++ Angle PHI THR 61 232.00 276.00 9 6.15 25.41 ++ ++++ + *+ Angle PSI THR 61 147.00 175.00 15 9.18 20.71 +++++++++ +* ++ ++ Angle PHI VAL 62 289.00 309.00 9 5.17 10.40 ++ ++ * ++ ++ Angle PHI VAL 65 225.00 259.00 8 4.20 12.53 * + +++ + + + Angle PSI LYS+ 66 118.00 152.00 11 5.69 13.04 +++ ++ + + ++ *+ Angle PHI ASN 76 276.00 300.00 6 3.52 15.74 +* ++ + + Angle PSI VAL 80 313.00 333.00 13 8.64 22.01 + +*+ + ++++++ ++ Angle PSI LYS+ 81 309.00 331.00 6 3.65 11.98 + + + + + * Angle PSI ARG+ 84 118.00 162.00 16 12.33 23.84 + +++*++++++++++ + Angle PHI SER 85 256.00 276.00 9 6.09 24.85 ++ + * + + ++ + Angle PSI SER 85 113.00 153.00 11 7.63 21.57 +++* + ++ + +++ Angle PSI GLY 92 349.00 11.00 8 4.22 16.88 ++ ++++* + Angle PSI ALA 93 109.00 151.00 13 7.60 14.92 + *+ + +++++ ++++ Angle PHI VAL 94 245.00 279.00 11 5.38 14.49 ++ + ++*+ + + ++ Angle PSI VAL 94 119.00 147.00 9 6.04 18.37 *++ + + + + ++ Angle PHI THR 95 219.00 273.00 12 6.70 15.81 +++* ++ +++ +++ Angle PSI THR 96 116.00 146.00 10 4.46 11.86 +++ +* + + +++ Angle PHI MET 97 248.00 292.00 20 11.95 18.11 +*++++++++++++++++++ Angle PSI ILE 101 107.00 131.00 12 7.47 23.27 + ++++ +* +++ ++ Angle PSI GLN 102 122.00 152.00 8 4.72 14.45 + + + + * + ++ 15 violated distance constraints. 39 violated angle constraints. RMSDs for residues 16..108: Average backbone RMSD to mean : 2.86 +/- 0.45 A (2.11..3.62 A) Average heavy atom RMSD to mean : 3.43 +/- 0.48 A (2.63..4.27 A)