Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 64.64 11 60.9 1.43 42 40.0 0.55 41 642.3 43.85 2 75.80 9 71.6 1.44 61 52.0 0.52 51 709.4 39.25 3 76.80 9 60.2 2.16 55 45.1 0.57 49 812.7 51.68 4 76.96 14 64.9 1.69 64 48.5 0.63 45 724.1 28.73 5 77.97 7 70.1 1.33 53 46.8 0.50 52 816.3 46.64 6 82.27 15 67.8 1.87 54 45.2 0.61 44 757.4 38.52 7 82.80 16 70.6 1.66 53 48.5 0.61 45 745.9 44.52 8 83.64 11 74.8 1.84 63 52.5 0.50 50 746.3 47.27 9 84.96 17 69.7 1.62 73 55.6 0.74 50 707.1 46.02 10 84.99 16 70.3 1.37 51 43.0 0.52 44 778.6 52.69 11 86.21 12 74.2 1.73 71 51.7 0.61 52 717.1 48.41 12 88.23 13 71.3 2.47 62 48.1 0.65 49 770.6 39.35 13 88.93 18 74.2 1.24 68 52.5 0.68 50 789.5 50.47 14 88.97 11 74.5 2.10 69 52.3 0.70 45 713.2 44.30 15 89.07 11 70.4 1.63 62 52.1 0.73 59 920.8 39.37 16 89.52 16 79.0 2.34 67 52.0 0.45 53 768.4 32.13 17 90.37 19 81.7 1.49 72 56.5 0.66 45 628.3 42.54 18 91.67 14 69.2 1.93 67 52.9 0.61 50 831.9 35.48 19 92.21 12 73.8 1.84 69 59.6 0.63 51 868.7 42.55 20 94.15 16 72.7 2.11 66 51.0 0.78 50 856.5 36.44 Ave 84.51 13 71.1 1.77 62 50.3 0.61 49 765.3 42.51 +/- 7.00 3 5.0 0.33 8 4.6 0.09 4 71.1 6.23 Min 64.64 7 60.2 1.24 42 40.0 0.45 41 628.3 28.73 Max 94.15 19 81.7 2.47 73 59.6 0.78 59 920.8 52.69 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 HB3 LEU 67 - HB ILE 68 4.73 7 0.63 1.69 +*+ ++ + + # peak 1365 # SUP 4.73 Upper HA LYS+ 60 - HB THR 61 3.49 7 0.76 1.21 ++ + + *+ + # peak 3343 # SUP 3.01 HA ASN 57 - HB THR 61 # SUP 0.44 HA2 GLY 26 - HB THR 61 # SUP 0.02 HA1 GLY 26 - HB THR 61 # SUP 0.02 Upper HN LYS+ 66 - HB2 LEU 67 4.21 6 0.62 1.19 + +++ +* # peak 25 # SUP 1.98 HN LYS+ 66 - HG3 ARG+ 84 # SUP 0.91 HN LYS+ 66 - HB3 MET 97 # SUP 0.39 HN LYS+ 66 - HB3 MET 126 # SUP 0.77 HN LYS+ 66 - HG12 ILE 101 # SUP 0.02 HB3 ARG+ 22 - HN LYS+ 66 # SUP 0.02 Upper HN MET 97 - HA HIS+ 98 3.98 10 0.88 1.32 + + ++* + ++++ # peak 71 # SUP 1.57 HA ALA 33 - HN MET 97 # SUP 0.02 HN MET 97 - HA GLN 102 # SUP 0.02 Upper QD1 ILE 19 - HN HIS+ 98 5.35 7 0.46 1.18 + ++ + +*+ # peak 184 # SUP 1.29 QG2 VAL 94 - HN HIS+ 98 # SUP 0.44 HG12 ILE 19 - HN HIS+ 98 # SUP 0.12 QG2 VAL 40 - HN HIS+ 98 # SUP 0.95 HN HIS+ 98 - QG2 ILE 101 # SUP 0.13 HG LEU 74 - HN HIS+ 98 # SUP 0.02 HG LEU 67 - HN HIS+ 98 # SUP 0.02 Upper HN THR 96 - HB3 MET 97 4.90 8 0.75 1.50 +*+ + + ++ + # peak 191 # SUP 2.72 HN THR 96 - HB3 MET 126 # SUP 0.47 HN LEU 17 - HG3 ARG+ 84 # SUP 0.32 HB3 ARG+ 22 - HN THR 96 # SUP 0.02 HG3 ARG+ 84 - HN THR 96 # SUP 0.02 HB2 LEU 67 - HN THR 96 # SUP 0.02 Upper HA LEU 90 - HN ALA 93 3.79 7 0.87 2.16 * + + + ++ + # peak 291 # SUP 1.88 HN ALA 93 - HA THR 106 # SUP 0.09 HN ALA 93 - HA PRO 112 # SUP 0.02 HN ALA 93 - HA PRO 104 # SUP 0.02 HA ILE 29 - HN ALA 93 # SUP 0.02 Upper QB ALA 91 - HN VAL 94 3.93 8 0.79 1.52 ++ + + ++ +* # peak 506 # SUP 2.72 HB3 LYS+ 20 - HN VAL 94 # SUP 0.25 HB2 LYS+ 20 - HN VAL 94 # SUP 0.24 HD3 LYS+ 20 - HN VAL 94 # SUP 0.24 HG3 LYS+ 20 - HN VAL 94 # SUP 0.24 HG13 ILE 19 - HN VAL 94 # SUP 0.08 Upper HA ALA 91 - HN VAL 94 3.05 12 0.93 1.80 ++ +*++ + ++ ++ + # peak 507 # SUP 3.79 HA LEU 90 - HN VAL 94 # SUP 2.96 HA SER 85 - HN VAL 94 # SUP 0.36 HN VAL 94 - HA THR 106 # SUP 0.45 HA ARG+ 84 - HN VAL 94 # SUP 0.25 HN VAL 94 - HA2 GLY 114 # SUP 0.10 HA VAL 65 - HN VAL 94 # SUP 0.02 Upper HA ASN 76 - HN VAL 80 3.81 7 0.83 2.47 + + *+ ++ + # peak 660 # SUP 0.72 HA SER 77 - HN VAL 80 # SUP 0.96 HN VAL 80 - HA CYS 123 # SUP 0.63 HA LYS+ 55 - HN VAL 80 # SUP 0.02 Upper HG2 PRO 59 - HN VAL 65 3.67 6 0.65 1.62 + *+ + + + # peak 742 # SUP 1.65 QG2 ILE 48 - HN VAL 65 # SUP 0.79 HN VAL 65 - HG LEU 67 # SUP 0.08 HN VAL 65 - QD1 ILE 68 # SUP 0.09 HN VAL 65 - QG2 VAL 94 # SUP 0.02 QD1 ILE 19 - HN VAL 65 # SUP 0.02 HN VAL 65 - QG2 ILE 101 # SUP 0.02 Upper QG2 ILE 48 - HB3 LEU 67 2.52 8 0.82 2.11 + + + + + + +* # peak 3765 # SUP 4.72 QG2 ILE 48 - QB ALA 70 # SUP 1.74 HD2 PRO 104 - HD2 PRO 112 # SUP 2.55 Angle PHI ILE 19 239.00 273.00 9 5.68 19.75 ++ + +++ * ++ Angle PSI ILE 19 124.00 144.00 11 7.39 25.50 *+++ +++ + +++ Angle PHI LYS+ 20 204.00 242.00 11 7.22 26.72 *+++ + ++ + + + + Angle PSI LYS+ 20 128.00 162.00 6 3.90 22.22 + + + * ++ Angle PHI PHE 21 237.00 261.00 11 6.28 21.21 + + * +++ + + +++ Angle PSI PHE 21 106.00 132.00 13 11.55 42.17 +++ + + ++*+++ ++ Angle PHI ARG+ 22 225.00 267.00 12 8.20 29.59 ++ ++++++ + +* + Angle PSI ARG+ 22 107.00 141.00 8 7.12 32.68 + + +++ ++ * Angle PHI THR 24 276.00 298.00 11 6.50 18.44 ++++ ++ +* + ++ Angle PSI THR 24 313.00 345.00 7 4.97 24.20 +* + + + + + Angle PHI ASP- 25 248.00 276.00 8 6.10 21.11 ++ * + ++ + + Angle PHI ASP- 28 210.00 256.00 8 5.58 19.16 + +++*++ + Angle PSI ASP- 28 127.00 157.00 6 4.81 23.92 + + + +*+ Angle PSI ILE 29 109.00 149.00 8 4.43 14.88 ++++ +*+ + Angle PSI PRO 31 128.00 150.00 8 4.48 16.24 ++ +* + ++ + Angle PHI LYS+ 32 205.00 253.00 9 5.96 20.24 ++ + *+ + +++ Angle PSI LYS+ 32 137.00 157.00 13 9.31 35.13 + + ++*+ ++++ ++ + Angle PHI ALA 33 246.00 278.00 8 7.40 30.48 ++ * + + ++ + Angle PSI ALA 33 120.00 148.00 10 7.06 20.87 + * ++ + ++ +++ Angle PHI PHE 34 222.00 260.00 9 5.16 21.63 + + + + + ++ *+ Angle PSI VAL 40 319.00 339.00 6 3.21 11.70 + +* + + + Angle PHI ALA 42 282.00 302.00 8 4.54 14.79 +++ + +++ * Angle PSI ALA 42 314.00 334.00 8 5.81 27.69 ++++ * + + + Angle PHI LEU 43 283.00 303.00 10 4.26 10.48 +*+ + ++ ++++ Angle PSI LEU 43 314.00 338.00 10 6.57 18.49 ++ + +++++ + * Angle PSI LYS+ 44 314.00 10.00 12 6.94 24.80 ++ + +* ++ +++++ Angle PHI GLU- 45 283.00 303.00 15 11.99 33.59 ++ ++ +++ +++ ++*++ Angle PSI GLU- 45 311.00 337.00 10 7.63 33.43 ++ +*+++++ + Angle PHI THR 46 286.00 306.00 14 10.03 39.35 + + ++ ++ +*+++++ + Angle PSI THR 46 307.00 333.00 6 5.22 42.30 + ++ + + * Angle PHI VAL 47 286.00 306.00 11 8.03 30.09 + + +++ ++ + ++* Angle PSI VAL 47 304.00 324.00 13 15.53 50.47 ++ ++ ++ +*+++ + + Angle PHI ILE 48 291.00 311.00 8 9.35 32.98 + ++ *++ ++ Angle PSI ILE 48 308.00 328.00 10 4.96 16.35 + + ++ + + + +* + Angle PHI TRP 51 251.00 281.00 8 4.00 13.81 +++ ++ + + * Angle PSI TRP 51 110.00 138.00 11 8.10 25.04 + + + +++ +* ++ + Angle PSI ARG+ 53 314.00 334.00 13 8.48 18.25 ++ + + ++ ++ ++ +*+ Angle PHI GLU- 54 256.00 286.00 10 7.69 24.92 + + + ++ + * +++ Angle PHI THR 61 232.00 276.00 8 4.54 17.85 ++ + + ++ * + Angle PSI THR 61 147.00 175.00 18 10.59 23.26 +++++ +++*+++++++++ Angle PHI VAL 62 289.00 309.00 12 6.04 15.51 +* + ++++ +++ ++ Angle PSI VAL 62 316.00 336.00 11 5.26 11.50 +*++ ++ +++ ++ Angle PSI VAL 65 92.00 130.00 12 13.27 40.82 + ++ +++* + +++ + Angle PHI LYS+ 66 235.00 281.00 12 13.69 33.23 +++ +++* + ++++ Angle PSI LYS+ 66 118.00 152.00 13 11.52 33.71 + + ++ ++* + +++ ++ Angle PHI LEU 67 223.00 259.00 13 9.19 27.75 + + *+++++ + ++ ++ Angle PSI LEU 67 135.00 155.00 14 14.50 32.17 + +++ ++* +++++++ Angle PHI ILE 68 227.00 253.00 16 17.65 35.86 ++ ++*++ + +++ +++++ Angle PSI ILE 68 110.00 146.00 10 7.08 37.75 + *+ + +++ +++ Angle PHI SER 69 218.00 274.00 7 5.78 38.52 * +++++ + Angle PSI SER 69 110.00 134.00 9 5.01 13.03 + + + + + +* ++ Angle PHI LYS+ 72 235.00 261.00 9 5.22 17.74 + ++ +++ ++ * Angle PSI LYS+ 72 116.00 150.00 7 5.26 18.54 +++ + ++* Angle PHI VAL 73 244.00 278.00 9 6.14 23.29 ++ + ++* + + + Angle PSI VAL 73 107.00 137.00 6 3.14 11.52 ++ * + ++ Angle PHI THR 79 222.00 272.00 15 11.41 22.72 ++ ++++*+ +++++ ++ Angle PSI THR 79 148.00 174.00 14 11.44 29.44 + +++++*++++++ + Angle PHI VAL 80 284.00 304.00 11 5.04 12.64 + ++ + ++ *++ ++ Angle PSI VAL 80 313.00 333.00 12 8.21 19.06 +++ ++ * ++ + +++ Angle PSI ARG+ 84 118.00 162.00 14 7.18 15.44 ++* +++++++ ++++ Angle PHI SER 85 256.00 276.00 7 4.05 19.71 * + + + + ++ Angle PSI SER 85 113.00 153.00 10 7.04 22.54 ++ ++++ + +* + Angle PHI LEU 90 254.00 298.00 6 3.82 17.64 + + + + * + Angle PSI LEU 90 119.00 151.00 7 3.21 11.44 *+ + ++ ++ Angle PHI GLY 92 77.00 97.00 6 4.85 16.40 * ++ + + + Angle PSI GLY 92 349.00 11.00 14 14.44 28.28 ++* +++++ + +++ + + Angle PHI ALA 93 251.00 297.00 17 27.03 46.64 +++ *++++++ ++++++ + Angle PSI ALA 93 109.00 151.00 17 25.06 51.68 ++*+++++ ++++++++ + Angle PHI VAL 94 245.00 279.00 10 6.58 27.12 +*+ + + ++ + + + Angle PSI VAL 94 119.00 147.00 8 5.09 28.73 * ++ ++ + + + Angle PSI THR 95 113.00 139.00 11 9.90 35.48 +++ + + +++ + * + Angle PHI THR 96 246.00 294.00 15 12.15 30.83 +++ + +++++++ + ++* Angle PSI THR 96 116.00 146.00 17 18.12 43.53 + ++*++++ ++ +++++++ Angle PHI MET 97 248.00 292.00 16 17.81 42.55 ++++++++ ++ ++++ *+ Angle PSI MET 97 120.00 166.00 12 11.81 42.54 ++ ++ ++++ + +* + Angle PHI HIS+ 98 248.00 288.00 6 3.59 15.20 + * ++ ++ Angle PSI HIS+ 98 121.00 149.00 15 19.04 52.69 ++++++ *++ ++++++ Angle PHI VAL 99 242.00 268.00 14 15.63 37.32 + ++++ ++*+ +++ ++ Angle PSI VAL 99 121.00 143.00 14 10.53 40.78 + ++++ + +++++ +*+ Angle PHI ILE 100 227.00 273.00 9 7.93 25.71 + +++ + *+ + + Angle PSI ILE 100 113.00 143.00 12 8.93 28.54 + ++ ++ ++ + + +*+ Angle PHI ILE 101 252.00 274.00 11 7.39 22.54 ++ ++ ++++* + + Angle PSI ILE 101 107.00 131.00 10 7.29 25.37 + ++ ++ *++ ++ Angle PHI GLN 102 231.00 287.00 7 3.47 12.01 + + ++*+ + 12 violated distance constraints. 84 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 7.97 +/- 1.22 A (6.33..11.08 A) Average heavy atom RMSD to mean : 8.28 +/- 1.08 A (6.66..10.89 A)