Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 51.28 8 54.5 1.81 38 37.3 0.57 30 459.7 30.09 2 61.90 8 54.7 1.56 41 41.6 0.79 55 745.2 28.77 3 68.95 9 61.6 1.55 61 44.8 0.60 41 729.1 38.33 4 69.57 9 64.4 1.54 61 51.2 0.65 45 614.1 26.90 5 70.11 9 61.3 1.38 58 46.9 0.52 41 721.8 35.46 6 71.17 8 65.5 1.36 58 51.4 0.57 51 682.1 34.77 7 71.21 12 59.3 1.57 52 43.6 0.52 47 797.0 50.13 8 71.79 11 59.6 1.99 41 39.1 0.44 48 767.9 44.41 9 72.35 12 66.6 1.83 57 51.3 0.70 44 655.9 46.29 10 72.61 15 64.8 1.52 60 47.9 0.47 51 731.6 33.81 11 75.21 11 67.0 1.33 48 47.6 0.63 44 802.2 39.72 12 77.87 9 64.0 1.78 57 45.3 0.57 53 860.7 43.05 13 78.72 9 64.2 2.13 56 47.8 0.50 47 839.6 34.35 14 79.42 14 66.7 1.60 43 45.2 0.72 47 853.5 38.66 15 79.84 14 69.6 1.79 63 53.0 0.64 43 641.4 41.43 16 79.88 10 58.5 1.46 56 47.7 0.99 48 818.2 52.57 17 80.01 9 64.0 1.29 85 57.9 0.57 55 872.6 33.59 18 81.26 9 55.3 1.44 48 41.8 0.54 53 976.6 60.55 19 81.63 13 64.2 1.44 60 49.1 0.56 48 774.0 58.82 20 84.29 15 69.1 1.39 78 59.7 0.62 51 806.1 31.03 Ave 73.95 11 62.8 1.59 56 47.5 0.61 47 757.5 40.14 +/- 7.54 2 4.4 0.22 11 5.5 0.12 6 109.4 9.35 Min 51.28 8 54.5 1.29 38 37.3 0.44 30 459.7 26.90 Max 84.29 15 69.6 2.13 85 59.7 0.99 55 976.6 60.55 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 ASN 89 - HA ALA 91 5.47 7 0.73 1.54 +* ++ + + + # peak 1245 # SUP 2.64 HA ALA 70 - HA ALA 91 # SUP 0.02 Upper HA LYS+ 44 - HN LYS+ 66 3.79 9 0.80 1.26 + ++ + ++ + *+ # peak 23 # SUP 1.20 HA GLU- 64 - HN LYS+ 66 # SUP 0.24 HN LYS+ 66 - HA VAL 73 # SUP 0.89 HN LYS+ 66 - HA ASN 89 # SUP 0.02 HN LYS+ 66 - HA MET 126 # SUP 0.02 Upper HN MET 97 - HA HIS+ 98 4.20 12 0.98 1.83 + + + *++ ++++ ++ # peak 71 # SUP 1.57 HA ALA 33 - HN MET 97 # SUP 0.45 HN MET 97 - HA GLN 102 # SUP 0.02 Upper HA VAL 73 - HN VAL 94 3.22 7 0.54 1.18 + ++ * + + + # peak 507 # SUP 6.07 HA ASN 89 - HN VAL 94 # SUP 2.88 HA LEU 90 - HN VAL 94 # SUP 1.73 HA ALA 91 - HN VAL 94 # SUP 0.75 HA SER 85 - HN VAL 94 # SUP 0.26 HA GLU- 75 - HN VAL 94 # SUP 0.23 HA ARG+ 84 - HN VAL 94 # SUP 0.23 Upper HA SER 77 - HN VAL 80 4.02 9 0.77 1.81 *++ +++ ++ + # peak 660 # SUP 0.97 HA ASN 76 - HN VAL 80 # SUP 0.68 HN VAL 80 - HA CYS 123 # SUP 0.42 HA VAL 73 - HN VAL 80 # SUP 0.36 HN VAL 80 - HA ASN 89 # SUP 0.32 HA LYS+ 55 - HN VAL 80 # SUP 0.02 Upper HN THR 46 - HA ILE 48 5.04 14 1.14 1.70 ++ +++++++ + *+ + + # peak 1171 # SUP 2.33 HN THR 46 - HD2 PRO 52 # SUP 0.02 Upper HN ILE 19 - HA ASN 89 3.41 7 0.68 1.45 + ++ + * + + # peak 91 # SUP 2.99 HN ILE 19 - HB3 SER 88 # SUP 0.75 HN ILE 19 - HD2 PRO 116 # SUP 0.45 HN ILE 19 - HA LYS+ 44 # SUP 0.08 HN ILE 19 - HB2 SER 85 # SUP 0.02 HN ILE 19 - HD2 PRO 86 # SUP 0.02 HN ILE 19 - HA VAL 87 # SUP 0.02 HA VAL 73 - HN THR 95 # SUP 5.70 HA ASN 89 - HN THR 95 # SUP 2.52 HA ARG+ 84 - HN THR 95 # SUP 0.34 HA SER 85 - HN THR 95 # SUP 0.38 HA GLU- 75 - HN THR 95 # SUP 0.14 HA LEU 90 - HN THR 95 # SUP 0.51 HA ALA 91 - HN THR 95 # SUP 0.08 Angle PHI ILE 19 239.00 273.00 6 3.52 10.99 + + +* ++ Angle PSI ILE 19 124.00 144.00 12 10.06 33.43 ++++ ++ *+++ ++ Angle PHI LYS+ 20 204.00 242.00 14 9.90 30.07 + + + + ++* +++++++ Angle PSI LYS+ 20 128.00 162.00 6 4.61 24.27 + + + ++ * Angle PHI PHE 21 237.00 261.00 12 9.43 25.19 ++ * ++ +++++ + + Angle PSI PHE 21 106.00 132.00 12 8.97 30.19 + + + +++ + ++* ++ Angle PSI ARG+ 22 107.00 141.00 8 5.47 19.13 +++ + + * ++ Angle PHI ASP- 28 210.00 256.00 12 6.17 14.21 ++ + ++ ++* +++ + Angle PSI ASP- 28 127.00 157.00 8 4.59 14.57 + + + + ++ +* Angle PSI ILE 29 109.00 149.00 6 3.43 14.19 + + * ++ + Angle PSI PRO 31 128.00 150.00 12 5.75 17.26 + + ++ +++ + +*+ + Angle PSI LYS+ 32 137.00 157.00 6 4.16 18.01 + + ++ + * Angle PHI ALA 33 246.00 278.00 7 4.16 19.67 + ++ + ++ * Angle PSI PHE 34 116.00 164.00 7 3.35 9.57 * ++ + ++ + Angle PHI SER 41 281.00 301.00 8 5.28 20.81 + * ++ + ++ + Angle PSI SER 41 309.00 329.00 12 5.93 17.15 + +++++++ *+ ++ Angle PSI ALA 42 314.00 334.00 7 5.22 22.51 + +++ + + * Angle PHI LEU 43 283.00 303.00 9 4.41 19.47 + + + *++ + + + Angle PSI LEU 43 314.00 338.00 8 5.57 26.90 * ++ ++ +++ Angle PHI LYS+ 44 263.00 301.00 7 5.95 31.03 + ++ + + + * Angle PSI LYS+ 44 314.00 10.00 7 3.60 13.20 +++ ++ *+ Angle PHI GLU- 45 283.00 303.00 8 5.47 32.30 *++ + +++ + Angle PSI GLU- 45 311.00 337.00 15 16.10 56.31 +++ ++++ ++ + +++ *+ Angle PHI THR 46 286.00 306.00 12 9.98 58.82 ++ + +++ + +++*+ Angle PSI THR 46 307.00 333.00 10 7.00 22.67 + * ++ ++ +++ + Angle PHI VAL 47 286.00 306.00 13 10.16 39.72 + ++++++ * + ++++ Angle PSI VAL 47 304.00 324.00 9 8.84 33.71 + + + ++ ++*+ Angle PHI ILE 48 291.00 311.00 8 6.56 32.24 + ++ ++ +*+ Angle PSI ILE 48 308.00 328.00 11 5.96 17.74 ++* +++ + + +++ Angle PSI TRP 51 110.00 138.00 10 8.03 19.73 +*++ + + ++ ++ Angle PSI ARG+ 53 314.00 334.00 18 13.14 24.10 ++++ ++++*+ ++++++++ Angle PHI GLU- 54 256.00 286.00 19 13.38 20.36 +++++++++++ +++++*++ Angle PSI GLU- 54 331.00 13.00 7 4.55 16.27 ++ * +++ + Angle PHI THR 61 232.00 276.00 13 7.68 17.29 +++ *+ ++ +++ ++ + Angle PSI THR 61 147.00 175.00 6 3.85 16.57 ++ + * + + Angle PHI VAL 62 289.00 309.00 7 4.37 15.65 ++ + + ++* Angle PSI VAL 65 92.00 130.00 15 18.04 33.97 ++ +++ ++*+++ ++++ Angle PHI LYS+ 66 235.00 281.00 11 9.11 37.27 + + ++*++ ++++ Angle PSI LYS+ 66 118.00 152.00 11 7.38 29.30 ++ + +++ ++ + * + Angle PHI LEU 67 223.00 259.00 9 7.46 28.75 ++ ++ ++ + *+ Angle PSI LEU 67 135.00 155.00 12 9.09 32.41 ++ ++ +++ * ++ ++ Angle PHI ILE 68 227.00 253.00 13 10.76 43.05 ++++++ + *+ + +++ Angle PSI ILE 68 110.00 146.00 7 4.33 13.26 +++ + + *+ Angle PSI SER 69 110.00 134.00 6 3.64 11.46 + * + + + + Angle PHI LYS+ 72 235.00 261.00 8 4.83 20.20 + ++* ++ + + Angle PSI LYS+ 72 116.00 150.00 8 5.62 38.66 + ++ ++* + + Angle PHI VAL 73 244.00 278.00 12 13.17 37.58 +++ + + + ++* ++ + Angle PSI VAL 73 107.00 137.00 11 8.70 27.01 + +++ +++ ++*+ Angle PHI ASN 76 276.00 300.00 8 4.02 12.33 ++ ++ ++ + * Angle PSI ASN 76 320.00 344.00 6 3.18 9.68 * + ++ + + Angle PHI THR 79 222.00 272.00 11 4.60 11.89 +++ +++ * +++ + Angle PSI THR 79 148.00 174.00 16 13.22 44.41 +++++++* +++++ + ++ Angle PHI LYS+ 81 287.00 307.00 6 2.99 14.52 + + + + + * Angle PHI ARG+ 84 239.00 303.00 6 2.54 16.53 + +* + + + Angle PSI ARG+ 84 118.00 162.00 8 4.57 13.92 ++ ++ +* ++ Angle PHI SER 85 256.00 276.00 7 4.70 20.03 + + ++ *+ + Angle PHI LEU 90 254.00 298.00 9 6.83 21.14 + + + + * ++++ Angle PSI LEU 90 119.00 151.00 15 10.97 25.28 +++ + +++ +*+++ +++ Angle PHI GLY 92 77.00 97.00 9 5.40 21.68 + ++ + +* +++ Angle PSI GLY 92 349.00 11.00 8 5.72 17.41 ++ ++ + ++ * Angle PHI ALA 93 251.00 297.00 15 11.50 27.84 +++++++ ++ +++++ * Angle PSI ALA 93 109.00 151.00 13 13.64 30.62 + +*+ ++++ +++ ++ Angle PHI VAL 94 245.00 279.00 14 11.43 30.50 +++++ +++++++* + Angle PSI VAL 94 119.00 147.00 11 10.39 30.01 + ++ + *+ + ++++ Angle PHI THR 95 219.00 273.00 6 4.27 25.49 + ++ * + + Angle PSI THR 95 113.00 139.00 11 14.10 52.57 + ++ + + ++ +* + + Angle PHI THR 96 246.00 294.00 13 13.38 40.70 ++ ++++ ++ + +* + + Angle PSI THR 96 116.00 146.00 19 23.55 46.29 ++++++++*+++ +++++++ Angle PHI MET 97 248.00 292.00 18 21.73 50.34 + +++++++++++++ +*++ Angle PSI MET 97 120.00 166.00 12 10.79 33.69 ++ ++++ + *+ + ++ Angle PHI HIS+ 98 248.00 288.00 16 10.44 31.86 ++ ++ ++*++++++ +++ Angle PSI HIS+ 98 121.00 149.00 19 21.74 33.81 +++++++++*++++ +++++ Angle PHI VAL 99 242.00 268.00 18 18.91 34.72 +++++++*++++ + +++++ Angle PSI VAL 99 121.00 143.00 16 12.25 31.46 +++ ++++ ++++*+ +++ Angle PHI ILE 100 227.00 273.00 11 11.83 31.88 + +++ +*+++ + + Angle PSI ILE 100 113.00 143.00 13 15.46 54.62 ++++++ ++++ ++* Angle PHI ILE 101 252.00 274.00 15 18.38 60.55 ++++++++ ++++++ * Angle PSI ILE 101 107.00 131.00 12 8.61 36.80 + +++++ +++* ++ Angle PHI GLN 102 231.00 287.00 9 6.92 21.28 + + + + + +*+ + Angle PSI GLN 102 122.00 152.00 8 5.52 17.58 + + +++ + * + 7 violated distance constraints. 80 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 6.79 +/- 1.23 A (4.55..9.31 A) Average heavy atom RMSD to mean : 7.45 +/- 1.29 A (5.14..9.44 A)