Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 65.98 8 55.9 1.54 30 38.5 0.59 39 692.7 56.19 2 76.37 13 61.7 1.73 53 42.1 0.72 46 765.8 44.90 3 76.47 6 59.8 1.37 55 43.4 0.65 44 824.9 60.19 4 78.86 10 60.8 1.72 55 47.8 0.56 50 818.9 47.70 5 80.06 10 68.6 1.30 65 52.3 0.60 53 791.0 41.11 6 81.71 12 64.2 1.92 51 49.0 0.60 50 810.6 44.53 7 82.37 10 67.3 1.51 66 50.3 0.73 39 721.4 39.96 8 82.39 13 73.4 1.56 55 45.3 0.54 43 744.2 49.75 9 83.72 16 66.6 1.49 56 44.2 0.61 47 859.4 44.67 10 83.78 12 61.5 1.77 49 43.8 0.61 45 825.4 76.79 11 88.39 10 72.9 1.60 65 52.1 0.49 57 880.5 38.41 12 88.60 15 69.5 1.61 59 50.8 0.81 42 825.8 42.72 13 89.33 13 68.6 1.88 53 45.4 0.60 54 907.3 42.03 14 90.62 11 62.3 1.57 65 57.3 1.03 48 856.4 58.67 15 90.68 14 75.2 1.57 61 51.9 0.61 45 796.8 44.66 16 91.44 14 72.5 1.73 60 51.7 0.60 53 877.3 52.38 17 91.92 16 69.2 1.62 55 46.7 0.56 45 869.0 58.88 18 92.29 13 69.3 1.84 84 62.7 0.67 44 709.0 43.13 19 94.59 10 67.7 1.51 56 47.4 0.60 55 1062.3 54.11 20 95.23 15 76.1 1.61 69 55.3 0.95 61 866.7 43.05 Ave 85.24 12 67.2 1.62 58 48.9 0.66 48 825.3 49.19 +/- 7.22 3 5.4 0.16 10 5.5 0.13 6 80.2 9.13 Min 65.98 6 55.9 1.30 30 38.5 0.49 39 692.7 38.41 Max 95.23 16 76.1 1.92 84 62.7 1.03 61 1062.3 76.79 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 5.28 18 1.37 1.77 ++ + ++++*++++++++++ # peak 1245 # SUP 2.87 Upper HA LYS+ 60 - HB THR 61 3.69 7 0.79 1.21 + + + +* ++ # peak 3343 # SUP 2.85 HB THR 61 - HA VAL 73 # SUP 1.17 HA2 GLY 26 - HB THR 61 # SUP 0.02 HA1 GLY 26 - HB THR 61 # SUP 0.02 HA ALA 37 - HB THR 61 # SUP 0.38 Upper HN MET 97 - HA HIS+ 98 4.23 8 0.95 1.69 + +++ * +++ # peak 71 # SUP 1.69 HA ALA 33 - HN MET 97 # SUP 0.49 HN MET 97 - HA GLN 102 # SUP 0.16 Upper HA ASN 89 - HN THR 96 4.47 6 0.48 1.57 + + * ++ + # peak 163 # SUP 5.52 HN THR 96 - HA GLN 102 # SUP 0.89 HN THR 96 - HA HIS+ 98 # SUP 0.59 HA ALA 33 - HN THR 96 # SUP 0.50 HN ARG+ 22 - HA ASN 89 # SUP 0.54 Upper HN ILE 68 - HN HIS+ 98 4.93 9 0.73 1.62 + +++*+ ++ + # peak 460 # SUP 0.40 HN ILE 68 - HN ALA 70 # SUP 0.99 Upper QB ALA 91 - HN VAL 94 4.18 7 0.72 1.50 + * + + + + + # peak 506 # SUP 1.20 HG LEU 74 - HN VAL 94 # SUP 1.30 HB2 LYS+ 20 - HN VAL 94 # SUP 1.36 HB3 LYS+ 20 - HN VAL 94 # SUP 1.39 HG3 LYS+ 20 - HN VAL 94 # SUP 1.14 HD3 LYS+ 20 - HN VAL 94 # SUP 0.91 HG2 LYS+ 78 - HN VAL 94 # SUP 0.02 HG3 ARG+ 22 - HN VAL 94 # SUP 0.02 QG2 THR 39 - HN VAL 94 # SUP 0.02 Upper HN VAL 99 - HG2 GLN 102 4.11 8 0.68 1.40 + + + + *++ + # peak 536 # SUP 0.90 HA1 GLY 58 - HN VAL 99 # SUP 0.97 HN VAL 99 - HG2 PRO 104 # SUP 0.37 HB3 GLU- 75 - HN VAL 99 # SUP 0.16 HN VAL 99 - HB3 PRO 104 # SUP 0.02 HB2 ASP- 82 - HN VAL 99 # SUP 0.02 HN VAL 99 - HG2 MET 126 # SUP 0.02 HN VAL 99 - HB2 LYS+ 113 # SUP 0.02 Upper HA ASN 76 - HN VAL 80 4.05 7 0.64 1.88 + + + +* + + # peak 660 # SUP 1.11 HA SER 77 - HN VAL 80 # SUP 1.07 HN VAL 80 - HA CYS 123 # SUP 0.62 HA VAL 73 - HN VAL 80 # SUP 0.38 HA LYS+ 55 - HN VAL 80 # SUP 0.02 Angle PSI LYS+ 20 128.00 162.00 12 5.79 15.38 + + *+ +++++ ++ + Angle PHI PHE 21 237.00 261.00 15 8.39 20.89 * +++ +++++++ ++++ Angle PSI PHE 21 106.00 132.00 7 5.17 16.52 +++ +*+ + Angle PHI ARG+ 22 225.00 267.00 11 5.82 18.39 + +* ++ +++++ + Angle PSI ARG+ 22 107.00 141.00 10 4.78 10.50 ++++ + * + + + + Angle PSI ASP- 28 127.00 157.00 9 3.99 12.36 ++*+ + ++ + + Angle PHI ILE 29 214.00 268.00 6 2.96 11.17 + +++ + * Angle PSI PRO 31 128.00 150.00 9 3.95 9.11 + ++ +*+ + ++ Angle PSI ALA 33 120.00 148.00 6 3.33 15.68 + + + + +* Angle PHI SER 41 281.00 301.00 10 6.51 20.15 + ++*+ + + + ++ Angle PSI SER 41 309.00 329.00 11 6.00 36.53 ++ + + + ++ + +*+ Angle PHI ALA 42 282.00 302.00 7 5.40 30.21 ++ + + + + * Angle PSI ALA 42 314.00 334.00 8 5.80 38.64 + + + +++ + * Angle PHI LEU 43 283.00 303.00 6 4.02 27.46 + + + +*+ Angle PSI LEU 43 314.00 338.00 11 8.58 28.02 +++++ + +* + + + Angle PHI LYS+ 44 263.00 301.00 8 9.51 47.08 + + + ++ ++ * Angle PSI LYS+ 44 314.00 10.00 8 7.40 40.10 ++ + ++ *+ + Angle PHI GLU- 45 283.00 303.00 14 9.39 21.01 ++++ ++* + ++ ++++ Angle PSI GLU- 45 311.00 337.00 9 5.84 23.68 + + + +++ + *+ Angle PHI THR 46 286.00 306.00 12 8.87 22.70 +++* + + ++ +++ + Angle PSI THR 46 307.00 333.00 8 9.70 44.67 ++ * + + + + + Angle PHI VAL 47 286.00 306.00 14 12.32 39.96 + + +++ +++ * +++++ Angle PSI VAL 47 304.00 324.00 14 11.94 32.03 ++ + +++ +*++++++ Angle PHI ILE 48 291.00 311.00 8 7.22 32.11 * ++++ ++ + Angle PSI ILE 48 308.00 328.00 7 4.88 27.76 ++ + ++ * + Angle PSI TRP 51 110.00 138.00 9 6.82 26.34 ++ +* ++ +++ Angle PHI ARG+ 53 285.00 305.00 8 6.09 23.52 + + *+ + ++ + Angle PSI ARG+ 53 314.00 334.00 19 15.20 40.47 +++++*++++++ +++++++ Angle PHI GLU- 54 256.00 286.00 20 13.87 31.82 +++++*++++++++++++++ Angle PSI GLU- 54 331.00 13.00 7 4.05 15.01 + + + ++ + * Angle PHI THR 61 232.00 276.00 12 7.19 18.97 + + ++ + ++++ +*+ Angle PSI VAL 65 92.00 130.00 10 7.54 26.93 ++ + ++++ ++* Angle PHI LYS+ 66 235.00 281.00 9 7.27 30.27 + ++ + + + ++* Angle PSI LYS+ 66 118.00 152.00 9 7.76 24.64 +*+ + +++ ++ Angle PHI LEU 67 223.00 259.00 11 7.40 23.08 ++++ + ++++ *+ Angle PSI LEU 67 135.00 155.00 13 11.06 28.97 ++ + ++++ ++++* + Angle PHI ILE 68 227.00 253.00 8 6.71 36.38 + + +++ *++ Angle PSI ILE 68 110.00 146.00 12 9.78 34.26 ++++ + +++* ++ + Angle PHI SER 69 218.00 274.00 7 3.56 13.84 *+ ++ +++ Angle PSI SER 69 110.00 134.00 19 15.48 29.89 ++++++++++* ++++++++ Angle PHI LYS+ 72 235.00 261.00 12 6.73 16.39 + ++ + + + ++ ++*+ Angle PSI LYS+ 72 116.00 150.00 10 6.37 27.01 ++ + + + +* + ++ Angle PHI VAL 73 244.00 278.00 10 8.53 44.90 *+ ++ + +++ ++ Angle PSI VAL 73 107.00 137.00 10 6.89 23.82 +*++ + + ++ ++ Angle PHI ASN 76 276.00 300.00 7 4.51 14.94 ++ + + + * + Angle PHI THR 79 222.00 272.00 8 3.95 9.66 ++ + ++*+ + Angle PSI THR 79 148.00 174.00 11 9.33 29.47 + + + +++ *++++ Angle PHI VAL 80 284.00 304.00 7 3.84 10.05 + + + + * + + Angle PSI SER 85 113.00 153.00 10 5.59 22.47 ++*++ + + +++ Angle PHI LEU 90 254.00 298.00 11 6.01 26.72 +++ + + *+ +++ + Angle PSI LEU 90 119.00 151.00 19 21.12 36.57 ++ +++++++++++++*+++ Angle PHI GLY 92 77.00 97.00 11 6.14 13.99 + + + + + +*+ +++ Angle PSI GLY 92 349.00 11.00 9 7.53 26.11 +++ +*++ + + Angle PHI ALA 93 251.00 297.00 13 12.58 33.47 +++ ++*+++ ++ ++ Angle PSI ALA 93 109.00 151.00 15 16.38 36.05 + +++++ +++++++*+ Angle PHI VAL 94 245.00 279.00 13 12.24 38.24 *+ +++ ++++++ + + Angle PSI VAL 94 119.00 147.00 10 7.23 22.60 + ++++ *+ ++ + Angle PHI THR 95 219.00 273.00 15 12.59 43.05 +++ + ++ ++++++ ++* Angle PSI THR 95 113.00 139.00 13 18.92 76.79 + ++++*+ + +++++ Angle PHI THR 96 246.00 294.00 18 15.24 31.65 ++ ++++++++++ +*++++ Angle PSI THR 96 116.00 146.00 17 22.72 43.63 +++*+++++++++ + +++ Angle PHI MET 97 248.00 292.00 19 20.68 47.70 +++*++++++++++++ +++ Angle PSI MET 97 120.00 166.00 16 21.69 58.88 + + + ++ +++++++*+++ Angle PHI HIS+ 98 248.00 288.00 18 16.57 46.12 +++ ++++++++++ +*+++ Angle PSI HIS+ 98 121.00 149.00 20 39.17 60.19 ++*+++++++++++++++++ Angle PHI VAL 99 242.00 268.00 20 33.52 56.79 ++*+++++++++++++++++ Angle PSI VAL 99 121.00 143.00 19 23.17 52.38 ++++++++++++ ++*++++ Angle PHI ILE 100 227.00 273.00 17 18.45 42.82 +++++++++ ++++ + +*+ Angle PSI ILE 100 113.00 143.00 16 17.58 51.24 ++++ ++++++++*++ + Angle PHI ILE 101 252.00 274.00 13 13.90 44.66 +++++ ++ ++*++ + Angle PSI ILE 101 107.00 131.00 14 11.29 24.58 ++ + * +++ + ++++++ Angle PHI GLN 102 231.00 287.00 10 7.65 26.14 + ++ +++ +*++ Angle PSI GLN 102 122.00 152.00 7 7.31 39.96 + + + * ++ + Angle PHI VAL 105 255.00 287.00 7 6.17 17.84 + +*++ + + Angle PSI VAL 105 109.00 151.00 8 5.79 23.37 + + + ++ + *+ Angle PHI THR 106 251.00 289.00 9 4.48 16.35 ++ ++ + + + + * Angle PSI THR 106 112.00 150.00 7 3.71 9.90 + +*+ + + + 8 violated distance constraints. 77 violated angle constraints. RMSDs for residues 20..123: Average backbone RMSD to mean : 7.41 +/- 1.27 A (5.78..9.91 A) Average heavy atom RMSD to mean : 8.05 +/- 1.27 A (6.38..10.35 A)