Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 63.08 11 55.6 1.41 39 41.8 0.54 43 740.0 39.40 2 70.36 11 63.4 1.41 45 46.3 0.48 48 748.6 38.62 3 70.45 13 61.8 1.13 63 48.5 0.62 52 743.3 30.21 4 71.37 9 58.6 1.84 53 45.7 0.58 48 703.1 33.97 5 73.53 14 63.9 1.70 44 45.3 0.49 48 756.3 36.56 6 77.24 12 68.5 1.36 55 47.7 0.54 43 736.5 40.71 7 77.74 12 72.7 1.98 64 49.6 0.41 46 652.4 34.37 8 78.09 12 62.6 1.65 68 46.9 0.49 50 784.4 39.14 9 79.72 7 63.8 1.78 57 47.2 0.58 48 818.0 75.84 10 79.75 9 67.5 1.55 56 46.7 0.56 48 784.9 56.62 11 81.78 12 66.8 1.96 53 43.5 0.45 48 766.7 44.76 12 81.98 14 65.8 1.85 68 50.9 0.50 57 846.6 45.17 13 84.35 19 71.1 1.67 76 56.5 0.66 47 715.3 32.44 14 84.74 12 68.6 1.73 75 58.8 0.58 42 739.9 35.51 15 84.81 12 68.4 1.71 69 53.1 0.51 54 829.8 33.94 16 86.30 11 65.4 2.04 58 48.5 0.63 47 906.8 51.24 17 86.46 13 74.6 1.84 52 49.5 0.47 44 773.4 44.21 18 87.91 15 71.6 1.79 52 48.5 0.57 48 784.2 46.91 19 88.05 16 71.4 1.91 56 50.9 0.74 56 840.1 40.53 20 89.36 14 73.2 1.78 66 53.7 0.97 47 717.0 32.92 Ave 79.85 12 66.8 1.70 58 49.0 0.57 48 769.4 41.65 +/- 6.97 3 4.9 0.23 10 4.0 0.12 4 56.7 10.22 Min 63.08 7 55.6 1.13 39 41.8 0.41 42 652.4 30.21 Max 89.36 19 74.6 2.04 76 58.8 0.97 57 906.8 75.84 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 5.50 15 1.07 1.84 +++++ + ++++++*++ # peak 1245 # SUP 2.73 Upper HA LYS+ 44 - HN LYS+ 66 3.79 6 0.64 1.41 ++ + * + + # peak 23 # SUP 1.13 HA GLU- 64 - HN LYS+ 66 # SUP 0.24 HN LYS+ 66 - HA VAL 73 # SUP 0.11 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 10 0.95 1.70 + ++ +* + ++ ++ # peak 71 # SUP 1.72 HN MET 97 - HA GLN 102 # SUP 0.08 HA ALA 33 - HN MET 97 # SUP 0.16 Upper QB ALA 91 - HN VAL 94 4.15 7 0.71 1.29 ++ + +* + + # peak 506 # SUP 1.77 HG LEU 74 - HN VAL 94 # SUP 1.51 HB2 LYS+ 20 - HN VAL 94 # SUP 0.80 HG13 ILE 19 - HN VAL 94 # SUP 0.74 HB3 LYS+ 20 - HN VAL 94 # SUP 0.51 HD3 LYS+ 20 - HN VAL 94 # SUP 0.33 HG3 LYS+ 20 - HN VAL 94 # SUP 0.33 Upper HA VAL 73 - HN VAL 94 3.22 6 0.71 1.85 + + +* + + # peak 507 # SUP 5.32 HA ASN 89 - HN VAL 94 # SUP 4.37 HA ALA 91 - HN VAL 94 # SUP 2.20 HA LEU 90 - HN VAL 94 # SUP 1.96 HA GLU- 75 - HN VAL 94 # SUP 0.66 HA SER 85 - HN VAL 94 # SUP 0.31 Upper HN SER 27 - HA ILE 48 4.81 6 0.67 1.55 + ++ * + + # peak 816 # SUP 3.19 HN SER 27 - HA ASN 89 # SUP 1.13 HN SER 27 - HA1 GLY 30 # SUP 0.18 Upper HN THR 46 - HA ILE 48 5.04 18 1.34 2.04 ++++++++ +++++*++++ # peak 1171 # SUP 2.39 HN THR 46 - HD2 PRO 52 # SUP 0.02 Upper HA VAL 73 - HN THR 95 3.44 8 0.59 1.71 ++ + + * +++ # peak 3453 # SUP 4.93 HA ASN 89 - HN THR 95 # SUP 4.82 HA GLU- 75 - HN THR 95 # SUP 0.40 HA SER 85 - HN THR 95 # SUP 0.43 HA ALA 91 - HN THR 95 # SUP 0.72 HA LEU 90 - HN THR 95 # SUP 0.71 HN THR 95 - HA2 GLY 114 # SUP 0.02 HG2 LYS+ 32 - HN GLY 58 # SUP 1.31 HG2 LYS+ 32 - HN VAL 94 # SUP 1.03 HG2 LYS+ 32 - HN LEU 67 # SUP 0.50 HG2 LYS+ 32 - HN MET 118 # SUP 0.34 HG2 LYS+ 32 - HN SER 49 # SUP 0.36 HG2 LYS+ 32 - HN VAL 105 # SUP 0.02 HG2 LYS+ 32 - HN THR 106 # SUP 0.02 HG2 LYS+ 32 - HN GLU- 45 # SUP 0.02 HG2 LYS+ 32 - HN LYS+ 81 # SUP 0.02 Angle PSI ILE 19 124.00 144.00 8 5.58 21.66 * +++ ++ ++ Angle PHI LYS+ 20 204.00 242.00 8 7.25 27.41 + + + + ++ * + Angle PSI LYS+ 20 128.00 162.00 8 4.09 21.89 + ++ ++ + + * Angle PHI PHE 21 237.00 261.00 8 4.37 13.48 + + + + +* + + Angle PSI PHE 21 106.00 132.00 9 7.23 25.94 + + ++ *+++ + Angle PHI ARG+ 22 225.00 267.00 7 5.65 19.55 + + ++ + * + Angle PHI THR 24 276.00 298.00 6 3.42 9.32 ++ + + + * Angle PHI ASP- 28 210.00 256.00 9 6.95 28.64 + + ++ + + *++ Angle PSI ASP- 28 127.00 157.00 7 4.56 15.87 + + * ++ + + Angle PHI ILE 29 214.00 268.00 9 6.61 38.30 + ++*+++ ++ Angle PSI ILE 29 109.00 149.00 7 4.50 15.31 + ++++ +* Angle PSI PRO 31 128.00 150.00 11 7.51 22.80 ++ ++ +++*+ ++ Angle PHI LYS+ 32 205.00 253.00 13 7.01 18.88 + +++ *+ +++ ++ ++ Angle PSI LYS+ 32 137.00 157.00 14 11.16 23.90 +++++ + *++++ +++ Angle PHI ALA 33 246.00 278.00 13 11.09 28.35 ++ + *++++ +++++ Angle PSI ALA 33 120.00 148.00 7 4.47 11.43 + ++++ * + Angle PSI THR 38 113.00 153.00 6 2.78 10.08 + + ++ *+ Angle PHI VAL 40 282.00 302.00 7 2.82 9.58 + ++ ++* + Angle PHI SER 41 281.00 301.00 13 6.51 13.53 ++++++*+ + ++++ Angle PHI ALA 42 282.00 302.00 8 4.00 10.99 +++ + +*+ + Angle PSI ALA 42 314.00 334.00 10 6.47 20.40 + ++ ++ ++*+ + Angle PHI LEU 43 283.00 303.00 10 6.46 17.05 +*+ + + + + + + + Angle PSI LEU 43 314.00 338.00 10 7.73 27.45 +++ + * + ++ + + Angle PHI LYS+ 44 263.00 301.00 12 7.65 21.32 ++ + +++ *+++ + + Angle PHI GLU- 45 283.00 303.00 8 5.10 32.44 +++ + + * + + Angle PSI GLU- 45 311.00 337.00 14 10.57 29.92 ++* + ++++++++ ++ Angle PHI THR 46 286.00 306.00 14 10.42 25.88 +*+ + + +++++ ++++ Angle PHI VAL 47 286.00 306.00 10 9.06 28.79 +++ ++ * + + ++ Angle PSI VAL 47 304.00 324.00 7 6.99 45.17 ++ + + * + + Angle PHI ILE 48 291.00 311.00 9 5.70 18.63 + + ++ * ++++ Angle PSI ILE 48 308.00 328.00 8 5.57 24.98 * ++ + + + + + Angle PSI TRP 51 110.00 138.00 12 8.40 29.39 + +*+ + + +++++ + Angle PSI ARG+ 53 314.00 334.00 17 14.25 30.82 + +++++*++++ ++++ ++ Angle PHI GLU- 54 256.00 286.00 19 13.36 26.59 +++++++*++++ +++++++ Angle PHI THR 61 232.00 276.00 10 7.56 25.84 ++ + + + *+++ + Angle PHI VAL 62 289.00 309.00 8 4.66 19.64 + + * + + +++ Angle PHI VAL 65 225.00 259.00 9 5.74 17.21 + ++ + + + +*+ Angle PSI VAL 65 92.00 130.00 14 8.53 28.35 +++ ++ ++++ +*++ + Angle PHI LYS+ 66 235.00 281.00 11 6.35 22.00 + +++ + +++* ++ Angle PSI LYS+ 66 118.00 152.00 12 8.93 22.43 *+ + +++++++ ++ Angle PHI LEU 67 223.00 259.00 12 9.72 27.88 +* + ++++ ++ ++ + Angle PSI LEU 67 135.00 155.00 8 7.33 29.66 +++ +* +++ Angle PHI ILE 68 227.00 253.00 9 8.69 32.47 +++ + + *+ + + Angle PSI ILE 68 110.00 146.00 8 4.72 16.08 +++* ++ + + Angle PHI SER 69 218.00 274.00 10 5.46 22.53 ++ + ++ *+++ + Angle PSI SER 69 110.00 134.00 10 4.75 13.72 +++++ + +* + + Angle PSI LYS+ 72 116.00 150.00 9 5.77 20.35 +++++ + * ++ Angle PHI VAL 73 244.00 278.00 11 10.32 33.28 ++ +++ + + +* + + Angle PSI VAL 73 107.00 137.00 10 5.79 17.53 ++*+ + ++ + + + Angle PHI THR 79 222.00 272.00 10 5.62 16.57 ++++ + + +* ++ Angle PSI THR 79 148.00 174.00 10 7.04 31.23 + + +++ + + *+ + Angle PHI VAL 80 284.00 304.00 7 4.16 11.93 *+ ++ + + + Angle PSI VAL 80 313.00 333.00 8 5.15 18.81 ++ *+ +++ + Angle PHI ARG+ 84 239.00 303.00 7 3.40 10.58 + + * + + + + Angle PSI ARG+ 84 118.00 162.00 6 3.95 10.75 + * + +++ Angle PHI SER 85 256.00 276.00 8 4.01 13.84 * + +++ ++ + Angle PSI SER 85 113.00 153.00 11 6.78 19.15 ++ ++ + ++ + *++ Angle PHI LEU 90 254.00 298.00 14 6.37 11.27 +++ + ++ ++ + *++++ Angle PSI LEU 90 119.00 151.00 19 17.98 40.11 ++ +++++++*+++++++++ Angle PHI GLY 92 77.00 97.00 6 4.70 20.20 + + * + ++ Angle PSI GLY 92 349.00 11.00 9 5.44 16.48 + + ++ +*+ ++ Angle PHI ALA 93 251.00 297.00 12 9.24 27.10 + ++ ++ ++ *++ ++ Angle PSI ALA 93 109.00 151.00 14 16.15 51.24 ++ +++ ++ + ++*+++ Angle PHI VAL 94 245.00 279.00 16 12.13 31.08 ++++ ++++++ +*++++ Angle PSI VAL 94 119.00 147.00 15 16.14 56.62 ++++++++*+ + + +++ Angle PHI THR 95 219.00 273.00 7 5.54 25.87 + + ++ * + + Angle PSI THR 95 113.00 139.00 12 12.86 39.40 *+ ++ ++++ + +++ Angle PHI THR 96 246.00 294.00 9 7.26 26.32 ++++ + + +* + Angle PSI THR 96 116.00 146.00 15 12.41 32.92 +++++++++++ + + +* Angle PHI MET 97 248.00 292.00 16 16.06 35.51 + ++ ++++++ +*++++ + Angle PSI MET 97 120.00 166.00 13 16.15 46.91 + ++ + ++++++ *++ Angle PHI HIS+ 98 248.00 288.00 15 12.51 33.13 + ++ ++++*++ ++ +++ Angle PSI HIS+ 98 121.00 149.00 20 30.10 75.84 ++++++++*+++++++++++ Angle PHI VAL 99 242.00 268.00 20 29.09 44.76 ++++++++++*+++++++++ Angle PSI VAL 99 121.00 143.00 17 19.69 51.24 + +++ +++++++++*++ + Angle PHI ILE 100 227.00 273.00 15 15.76 33.76 +++* +++ + + ++++++ Angle PSI ILE 100 113.00 143.00 15 17.39 40.71 +++++*++++ ++++ + Angle PHI ILE 101 252.00 274.00 11 12.79 39.99 ++ +*+ ++ ++ + + Angle PSI ILE 101 107.00 131.00 8 6.62 25.46 ++ *+ + + ++ Angle PHI GLN 102 231.00 287.00 12 7.58 21.74 +++ + + ++++++ * Angle PSI GLN 102 122.00 152.00 7 7.02 21.54 + + ++++* 8 violated distance constraints. 81 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 5.50 +/- 0.70 A (4.35..7.16 A) Average heavy atom RMSD to mean : 6.15 +/- 0.73 A (4.81..7.79 A)