Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 69.96 8 60.5 1.65 46 42.2 0.42 52 814.0 41.02 2 70.70 13 67.0 2.02 59 46.8 0.56 42 640.5 27.05 3 77.38 12 64.0 1.72 65 52.8 0.59 59 819.3 34.68 4 78.37 8 59.0 1.82 69 52.4 0.79 49 774.7 43.64 5 78.58 8 53.1 2.31 59 51.3 0.73 39 769.5 58.13 6 81.86 11 64.3 1.46 70 54.3 0.50 60 988.5 36.14 7 82.47 12 56.9 1.50 44 45.4 0.55 52 978.4 42.75 8 82.58 7 58.5 1.94 75 58.0 0.71 40 775.7 52.70 9 83.02 12 66.1 1.58 79 55.7 0.53 52 792.3 39.21 10 83.63 9 68.5 1.54 68 57.1 0.69 51 754.4 46.93 11 85.13 17 70.0 1.81 59 52.5 0.90 50 747.8 34.65 12 85.24 8 70.6 1.42 73 54.1 0.65 50 776.8 40.97 13 85.60 8 60.1 1.99 81 58.4 0.70 43 736.1 58.76 14 85.83 13 64.2 1.52 64 51.7 0.73 53 893.0 50.37 15 88.63 11 67.3 1.99 86 60.7 0.63 47 782.6 34.66 16 89.66 9 64.0 1.58 59 50.4 0.79 44 897.9 52.00 17 90.14 15 71.9 1.83 62 53.3 0.58 53 818.9 47.42 18 90.98 11 67.1 1.41 96 65.7 0.60 50 883.6 34.11 19 91.04 14 74.8 1.55 71 60.7 0.52 57 858.4 43.77 20 91.77 12 71.0 1.26 92 63.8 0.70 51 833.5 42.50 Ave 83.63 11 64.9 1.70 69 54.4 0.64 50 816.8 43.07 +/- 6.10 3 5.5 0.26 13 5.8 0.11 6 80.6 8.23 Min 69.96 7 53.1 1.26 44 42.2 0.42 39 640.5 27.05 Max 91.77 17 74.8 2.31 96 65.7 0.90 60 988.5 58.76 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 LYS+ 60 - HB THR 61 3.83 6 0.62 1.14 *+ + + + + # peak 3343 # SUP 2.92 HA2 GLY 26 - HB THR 61 # SUP 0.26 HA ASN 57 - HB THR 61 # SUP 0.39 HA1 GLY 26 - HB THR 61 # SUP 0.02 HB THR 61 - HA ASN 89 # SUP 0.52 Upper HA GLU- 64 - HN LYS+ 66 3.80 8 0.76 1.36 + ++ *+ ++ + # peak 23 # SUP 0.24 HA LYS+ 44 - HN LYS+ 66 # SUP 1.01 HN LYS+ 66 - HA ASP- 82 # SUP 0.02 HN LYS+ 66 - HA ASN 89 # SUP 0.02 HN LYS+ 66 - HA MET 126 # SUP 0.02 HN LYS+ 66 - HA VAL 73 # SUP 0.02 Upper HN MET 97 - HA HIS+ 98 4.21 9 0.86 1.50 + ++ * + + ++ + # peak 71 # SUP 1.71 HA ALA 33 - HN MET 97 # SUP 1.33 HN MET 97 - HA GLN 102 # SUP 0.02 Upper HN VAL 73 - HB2 GLU- 75 3.68 6 0.69 1.94 + + *+ + + # peak 218 # SUP 0.74 HG3 PRO 31 - HN VAL 73 # SUP 0.52 HN VAL 73 - HG3 PRO 104 # SUP 0.73 HN VAL 73 - HG3 PRO 116 # SUP 0.33 HN VAL 73 - HB2 PRO 116 # SUP 0.19 HN VAL 73 - HG2 PRO 112 # SUP 0.02 HB ILE 29 - HN VAL 73 # SUP 0.13 HB3 PRO 35 - HN VAL 73 # SUP 0.02 Upper HA ASN 76 - HN VAL 80 4.03 7 0.65 1.46 + + * + ++ + # peak 660 # SUP 0.82 HA SER 77 - HN VAL 80 # SUP 0.89 HN VAL 80 - HA CYS 123 # SUP 0.39 HA LYS+ 55 - HN VAL 80 # SUP 0.02 HA VAL 73 - HN VAL 80 # SUP 0.02 Upper HG2 PRO 59 - HN VAL 65 3.88 6 0.74 1.48 + + *+ ++ # peak 742 # SUP 1.69 QG2 ILE 48 - HN VAL 65 # SUP 0.67 HN VAL 65 - HG LEU 67 # SUP 0.11 HN VAL 65 - QG2 ILE 101 # SUP 0.02 HN VAL 65 - QD1 ILE 68 # SUP 0.10 QG2 VAL 40 - HN VAL 65 # SUP 0.02 Upper HN SER 27 - HA ILE 48 4.83 7 0.71 1.53 +++ * + + + # peak 816 # SUP 2.19 HN SER 27 - HA ASN 89 # SUP 1.16 HN SER 27 - HA1 GLY 30 # SUP 0.19 HN SER 27 - HB3 SER 69 # SUP 0.02 Upper HN THR 46 - HA ILE 48 5.05 15 1.13 2.02 +*+++ + +++++++ + + # peak 1171 # SUP 1.84 HN THR 46 - HD2 PRO 52 # SUP 0.02 HA SER 27 - HN THR 46 # SUP 0.02 Upper QD2 LEU 23 - HA ASP- 115 4.90 8 0.55 1.65 *+ + + + ++ + # peak 222 # SUP 3.69 QD2 LEU 23 - HA PRO 116 # SUP 3.41 QD2 LEU 23 - HA LYS+ 113 # SUP 1.39 QD2 LEU 23 - HA ASN 89 # SUP 1.00 QD2 LEU 23 - HA MET 97 # SUP 0.08 HA PRO 31 - HN VAL 73 # SUP 0.89 HN VAL 73 - HA ASN 89 # SUP 1.11 HA2 GLY 30 - HN VAL 73 # SUP 0.54 Angle PSI LEU 17 116.00 146.00 6 4.51 13.53 ++ +* ++ Angle PSI ILE 19 124.00 144.00 14 11.39 36.59 + ++ ++*+ ++++++ + Angle PHI LYS+ 20 204.00 242.00 10 10.70 42.75 + + +*++ + +++ Angle PSI LYS+ 20 128.00 162.00 8 7.22 51.70 + + + ++*+ + Angle PHI PHE 21 237.00 261.00 11 8.88 39.59 ++ + +++ + +* ++ Angle PSI PHE 21 106.00 132.00 13 11.26 40.97 + + +++* +++++++ Angle PHI ARG+ 22 225.00 267.00 8 5.21 18.16 + ++ +* +++ Angle PSI ARG+ 22 107.00 141.00 9 7.52 33.14 ++ + + * + +++ Angle PHI THR 24 276.00 298.00 7 4.78 12.61 +++ ++ +* Angle PSI ASP- 25 359.00 25.00 6 3.70 9.05 ++ +++ * Angle PSI ASP- 28 127.00 157.00 10 6.30 26.04 ++ + + +++ +*+ Angle PHI ILE 29 214.00 268.00 6 3.59 16.58 + + + * + + Angle PSI ILE 29 109.00 149.00 9 5.00 24.17 + ++ +++ + + * Angle PSI PRO 31 128.00 150.00 7 5.53 20.46 + ++ + +* + Angle PHI LYS+ 32 205.00 253.00 9 6.40 29.71 + + * + ++ + + + Angle PSI LYS+ 32 137.00 157.00 11 9.23 33.69 ++ +++ + + + * + + Angle PHI ALA 33 246.00 278.00 14 9.70 21.38 *+ +++ + + ++++++ + Angle PSI ALA 33 120.00 148.00 10 6.50 20.23 + ++ + + + +*+ + Angle PSI PHE 34 116.00 164.00 7 3.91 11.87 * + + + + + + Angle PHI VAL 40 282.00 302.00 6 3.19 8.83 + + + * ++ Angle PHI SER 41 281.00 301.00 7 4.43 28.89 +++ + +* + Angle PSI ALA 42 314.00 334.00 9 6.11 25.94 + + ++ + + + +* Angle PHI LEU 43 283.00 303.00 7 4.25 19.08 * + + ++ + + Angle PSI LEU 43 314.00 338.00 10 7.23 31.97 + + + ++++ *+ + Angle PHI LYS+ 44 263.00 301.00 7 3.89 13.09 ++ * + + + + Angle PSI LYS+ 44 314.00 10.00 8 6.15 23.94 +++++* + + Angle PHI GLU- 45 283.00 303.00 8 6.56 32.34 + ++ + + +* + Angle PSI GLU- 45 311.00 337.00 18 14.77 34.68 + *++++ ++++++++++++ Angle PHI THR 46 286.00 306.00 15 11.63 32.39 + ++ +++ ++++ + *+++ Angle PSI THR 46 307.00 333.00 9 7.98 40.44 ++++* + + ++ Angle PHI VAL 47 286.00 306.00 15 12.65 34.64 ++ +*+ ++++ ++++++ Angle PSI VAL 47 304.00 324.00 12 10.20 27.28 + ++ ++++ ++ * ++ Angle PHI ILE 48 291.00 311.00 9 6.79 32.89 +++ +* + ++ + Angle PSI ILE 48 308.00 328.00 7 3.75 16.21 + + + ++ * + Angle PSI TRP 51 110.00 138.00 11 5.91 22.67 + ++ *+ +++ +++ Angle PHI ARG+ 53 285.00 305.00 6 4.56 16.89 ++ +* + + Angle PSI ARG+ 53 314.00 334.00 20 15.92 39.21 ++++++++*+++++++++++ Angle PHI GLU- 54 256.00 286.00 19 15.62 28.58 ++*+ +++++++++++++++ Angle PSI GLU- 54 331.00 13.00 6 4.60 14.65 ++ * + ++ Angle PHI THR 61 232.00 276.00 11 5.36 15.17 +++ + + +++ ++ * Angle PSI THR 61 147.00 175.00 7 4.70 20.58 + + + *++ + Angle PHI VAL 62 289.00 309.00 10 5.26 15.49 ++ +*++ +++ + Angle PHI VAL 65 225.00 259.00 6 5.23 18.24 *+ + ++ + Angle PSI VAL 65 92.00 130.00 13 13.16 39.72 + +++++ ++ *+ ++ + Angle PHI LYS+ 66 235.00 281.00 6 3.55 13.92 + *+ ++ + Angle PSI LYS+ 66 118.00 152.00 10 7.16 26.07 +++ + ++ * +++ Angle PHI LEU 67 223.00 259.00 9 6.43 21.24 ++ * +++ + ++ Angle PSI LEU 67 135.00 155.00 11 6.63 14.86 + ++ + + + ++ +* + Angle PHI ILE 68 227.00 253.00 12 7.14 20.37 + + +++ +++ + +* + Angle PSI ILE 68 110.00 146.00 9 5.73 21.88 + ++* ++ + ++ Angle PHI SER 69 218.00 274.00 11 8.65 37.17 +++ * + ++++ ++ Angle PHI LYS+ 72 235.00 261.00 9 5.97 22.63 + + ++ + *+ ++ Angle PSI LYS+ 72 116.00 150.00 8 6.79 34.60 +++* +++ + Angle PHI VAL 73 244.00 278.00 12 9.29 36.14 ++ *++ ++ + ++++ Angle PSI VAL 73 107.00 137.00 11 7.46 29.79 ++* +++ + +++ + Angle PHI THR 79 222.00 272.00 8 4.92 11.16 + + * ++ ++ + Angle PSI THR 79 148.00 174.00 15 13.12 34.49 ++++ ++ *++++++ ++ Angle PSI SER 85 113.00 153.00 11 7.24 28.82 + + + + +++++* + Angle PHI LEU 90 254.00 298.00 10 4.90 17.17 + + ++ *+ ++++ Angle PSI LEU 90 119.00 151.00 11 6.65 17.83 +++ + + + *+ +++ Angle PHI GLY 92 77.00 97.00 8 4.80 23.63 + + ++ + *++ Angle PSI GLY 92 349.00 11.00 12 7.46 19.30 + +++*+ +++++ + Angle PHI ALA 93 251.00 297.00 13 11.89 30.33 +++++++ + + + * + + Angle PSI ALA 93 109.00 151.00 15 16.45 50.37 + ++ +++ ++ +*+ ++++ Angle PHI VAL 94 245.00 279.00 15 13.65 38.75 + + ++*+++++ +++++ Angle PSI VAL 94 119.00 147.00 15 14.72 37.94 + ++ + *++++++ ++++ Angle PHI THR 95 219.00 273.00 10 8.06 33.99 + + ++++ + + *+ Angle PSI THR 95 113.00 139.00 19 21.14 52.70 +++++++*+++ ++++++++ Angle PHI THR 96 246.00 294.00 16 21.56 58.76 +++++++++ + *+ ++ ++ Angle PSI THR 96 116.00 146.00 17 18.55 43.64 ++*+++ ++ +++++++++ Angle PHI MET 97 248.00 292.00 19 17.84 34.28 +++++*++++++++++++ + Angle PSI MET 97 120.00 166.00 17 17.68 52.00 ++++ + +++++++*++++ Angle PHI HIS+ 98 248.00 288.00 13 10.68 28.82 ++ + +++ + *+ + +++ Angle PSI HIS+ 98 121.00 149.00 16 25.57 58.13 ++++*+++ + + +++++ + Angle PHI VAL 99 242.00 268.00 20 26.95 47.96 ++++*+++++++++++++++ Angle PSI VAL 99 121.00 143.00 16 11.69 35.82 ++++*++++++++ + ++ Angle PHI ILE 100 227.00 273.00 11 8.79 53.84 + ++* + +++ + + + Angle PSI ILE 100 113.00 143.00 14 14.88 36.25 * ++ +++++ +++++ + Angle PHI ILE 101 252.00 274.00 16 14.08 34.66 ++ +++++ +++++*++ + Angle PSI ILE 101 107.00 131.00 6 5.82 23.78 + * ++++ Angle PHI GLN 102 231.00 287.00 6 6.37 33.02 ++ * + ++ Angle PSI GLN 102 122.00 152.00 12 9.43 24.76 +*++ ++++ + + ++ Angle PHI THR 106 251.00 289.00 6 3.64 14.52 + + + + *+ 9 violated distance constraints. 83 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 6.20 +/- 1.11 A (4.62..8.11 A) Average heavy atom RMSD to mean : 6.86 +/- 1.07 A (5.23..8.52 A)