Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 10.70 43 14.0 1.14 4 11.8 0.26 19 237.0 11.96 2 10.74 47 15.5 1.33 2 10.7 0.25 16 256.6 13.55 3 11.27 42 13.3 1.23 6 12.0 0.33 21 289.1 14.34 4 11.76 42 14.8 1.27 5 12.6 0.26 22 275.1 15.25 5 13.08 51 15.7 1.32 5 15.5 0.29 20 296.2 15.35 6 13.37 45 15.7 1.33 10 15.7 0.38 15 276.6 13.65 7 13.53 52 16.5 1.26 3 15.5 0.34 27 313.0 14.14 8 13.71 53 17.5 1.43 2 12.9 0.24 21 290.2 16.55 9 13.94 62 17.9 1.38 8 16.3 0.39 26 275.6 11.92 10 13.98 46 16.8 1.16 9 16.2 0.38 20 281.5 14.71 11 14.39 46 16.3 1.23 6 14.0 0.25 26 332.4 17.95 12 14.63 60 19.0 1.33 9 15.1 0.40 19 255.5 14.48 13 14.79 49 17.0 1.31 9 16.7 0.36 26 320.1 15.83 14 15.04 42 17.0 1.34 8 15.5 0.27 21 291.6 17.83 15 15.20 45 16.1 1.30 14 19.4 0.50 26 283.0 12.38 16 15.87 46 16.3 1.27 10 17.2 0.32 27 352.7 15.04 17 15.87 52 16.7 1.30 11 15.5 0.32 22 322.3 31.93 18 16.32 52 17.5 1.35 3 15.3 0.31 23 335.1 33.29 19 16.37 48 17.3 1.38 10 15.5 0.46 23 338.8 24.11 20 16.51 53 17.5 1.28 9 17.4 0.34 29 387.4 14.38 Ave 14.05 49 16.4 1.30 7 15.1 0.33 22 300.5 16.93 +/- 1.78 5 1.3 0.07 3 2.1 0.07 4 35.9 5.84 Min 10.70 42 13.3 1.14 2 10.7 0.24 15 237.0 11.92 Max 16.51 62 19.0 1.43 14 19.4 0.50 29 387.4 33.29 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.10 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HA1 GLY 58 - QG2 VAL 62 4.95 11 0.17 0.47 + ++ + + + *+++ + # peak 43 # SUP 0.75 Upper QG2 VAL 94 - HN THR 96 4.51 12 0.18 0.41 ++ ++ *+++ ++++ # peak 157 # SUP 2.71 Upper QE PHE 21 - QD1 LEU 43 5.50 6 0.05 0.20 + * + ++ + # peak 168 # SUP 2.47 Upper HN VAL 94 - HA THR 95 3.99 20 1.30 1.43 +++++++*++++++++++++ # peak 287 # SUP 2.04 Upper HG3 PRO 86 - QG2 VAL 87 3.85 10 0.10 0.33 + ++ +* ++ + ++ # peak 391 # SUP 2.97 Upper HA PRO 59 - HB2 LEU 67 5.27 14 0.22 0.68 ++++++ ++ ++*+ + + # peak 573 # SUP 0.59 Upper HG LEU 74 - QG2 ILE 100 4.50 10 0.23 0.66 ++ ++ +*+ ++ + # peak 786 # SUP 3.77 Upper HG LEU 74 - QG2 ILE 101 4.33 14 0.25 0.58 +++ *+ ++ +++++ ++ # peak 789 # SUP 6.53 Upper HA ARG+ 53 - HB3 GLU- 54 4.24 20 0.99 1.11 ++*+++++++++++++++++ # peak 938 # SUP 2.00 Upper QG2 ILE 48 - HB3 LEU 67 4.79 6 0.08 0.34 + + +* + + # peak 955 # SUP 2.13 Upper QD1 ILE 29 - HB ILE 48 5.14 16 0.19 0.45 + ++++ ++*+ ++++ +++ # peak 995 # SUP 1.09 Upper HA GLU- 75 - HA ILE 101 3.82 12 0.27 0.88 +++ +*++++++ + # peak 1014 # SUP 1.73 Upper QD1 ILE 19 - HB3 MET 97 3.81 15 0.25 0.54 ++* ++++++ ++ +++ + # peak 1114 # SUP 2.68 Upper QD1 ILE 48 - HN THR 61 5.23 12 0.19 0.58 ++++ +++ + + ++* # peak 1129 # SUP 1.78 Upper QD1 ILE 101 - HA GLN 102 4.71 12 0.21 0.74 + + ++ +*++++ ++ # peak 1262 # SUP 3.02 Upper HG LEU 74 - QD1 ILE 101 4.33 8 0.25 0.72 + +* ++ ++ + # peak 1274 # SUP 5.47 Upper HA2 GLY 26 - HA ILE 48 4.30 15 0.15 0.29 + +*++ +++ + + +++++ # peak 1389 # SUP 2.00 Upper HB ILE 19 - HG3 MET 97 3.85 14 0.18 0.51 ++*++ + ++++ +++ + # peak 1488 # SUP 1.21 Upper HB2 LEU 43 - HB ILE 68 4.81 8 0.10 0.36 + +++++* + # peak 1705 # SUP 1.69 Upper HG LEU 74 - HB ILE 100 5.50 14 0.29 0.69 + ++ *++ ++ ++++++ # peak 1748 # SUP 4.08 Upper HB VAL 62 - HG3 GLU- 64 4.32 12 0.11 0.28 ++++ ++++ + * ++ # peak 1805 # SUP 1.20 Upper HB3 LYS+ 72 - HN VAL 94 4.69 18 0.26 0.66 +++++++++ +++*+ ++++ # peak 1924 # SUP 4.61 Upper HA LYS+ 55 - HB3 LYS+ 63 5.19 8 0.10 0.24 + + + ++ * ++ # peak 2000 # SUP 1.25 Upper HB VAL 13 - HB2 HIS+ 14 2.40 20 0.64 0.68 ++++++++++++++*+++++ # peak 2222 # SUP 2.09 Upper QD2 LEU 67 - HG LEU 74 4.23 7 0.09 0.34 * +++ ++ + # peak 2526 # SUP 3.36 Upper QD2 LEU 67 - QG2 ILE 68 4.52 16 0.16 0.44 *++++ +++++ + +++++ # peak 2530 # SUP 1.78 Upper HG3 ARG+ 84 - HA SER 85 5.18 7 0.15 0.69 + *++ + + + # peak 2535 # SUP 0.57 Upper HB3 GLU- 75 - HG12 ILE 101 4.88 7 0.10 0.61 ++ + + + +* # peak 2557 # SUP 5.07 Upper HB3 GLU- 75 - QG2 ILE 101 4.26 12 0.16 0.49 +++ ++ ++ + * +++ # peak 3304 # SUP 6.60 Upper HB3 LEU 67 - QD2 LEU 74 5.50 6 0.08 0.36 *+ + + + + # peak 3323 # SUP 1.42 Upper QD1 LEU 23 - HB VAL 99 4.95 6 0.07 0.32 + * + ++ + # peak 3374 # SUP 1.50 Upper HG2 PRO 31 - HA ILE 68 5.50 10 0.14 0.43 ++ ++* + ++++ # peak 3432 # SUP 0.75 Upper HG LEU 74 - HG12 ILE 100 4.83 13 0.25 0.63 +++ + + + ++*+++ + # peak 3472 # SUP 3.18 Upper QD1 ILE 19 - HB3 PRO 31 5.45 13 0.18 0.57 ++++ +*++ +++++ # peak 3666 # SUP 0.74 Upper HN VAL 99 - QD1 ILE 100 5.50 10 0.13 0.40 + +++ ++ ++ *+ # peak 3785 # SUP 1.97 Upper HB2 LEU 67 - QD1 ILE 68 4.02 16 0.29 1.06 ++ + ++++++++++++* # peak 3797 # SUP 3.63 Upper HG2 PRO 86 - QG2 VAL 94 4.83 12 0.11 0.29 +++ ++ ++ * + + ++ # peak 3854 # SUP 1.46 Upper HB THR 61 - QG2 VAL 62 3.70 20 0.46 0.76 +++++++++++++*++++++ # peak 3876 # SUP 3.91 Upper HD1 TRP 51 - HD2 PRO 52 5.02 15 0.22 0.57 *+ + +++++++ ++ +++ # peak 525 # SUP 3.04 Upper HZ2 TRP 51 - HB3 LYS+ 55 5.42 6 0.11 0.53 + + *+++ # peak 527 # SUP 0.75 Upper QD TYR 83 - HG3 ARG+ 84 4.93 13 0.18 0.54 +++ * + +++ +++ ++ # peak 551 # SUP 2.79 Upper QG2 ILE 19 - QE PHE 34 5.09 20 0.26 0.40 +++++++++*++++++++++ # peak 561 # SUP 0.54 Upper HN LYS+ 66 - HN ILE 100 5.50 12 0.16 0.71 ++++ ++ + *+ ++ + # peak 29 # SUP 0.54 Upper HN MET 97 - HA HIS+ 98 5.03 8 0.08 0.41 ++ ++ + + + * # peak 71 # SUP 1.22 Upper HB3 LYS+ 72 - HN THR 95 5.50 10 0.13 0.30 + +++ ++* + + + # peak 98 # SUP 2.37 Upper HN TRP 51 - HD2 PRO 52 4.45 9 0.16 0.49 ++ + +* ++ ++ # peak 170 # SUP 3.06 Upper HG12 ILE 19 - HN HIS+ 98 5.50 17 0.28 0.56 + +++++++++++++++* # peak 184 # SUP 2.05 Upper HN ALA 42 - HG LEU 43 4.19 13 0.12 0.28 *++++++++ ++ ++ # peak 233 # SUP 0.81 Upper HN LEU 67 - HG LEU 74 5.50 7 0.09 0.32 + ++ *+ + + # peak 279 # SUP 1.97 Upper HA SER 85 - HN VAL 94 3.86 14 0.19 0.36 * ++ +++ + +++ +++ + # peak 507 # SUP 1.50 Upper HD3 LYS+ 72 - HN VAL 94 4.65 13 0.21 0.48 + *++ ++ ++++ ++ + # peak 510 # SUP 2.84 Upper HG3 LYS+ 78 - HN LYS+ 81 4.34 10 0.12 0.27 + ++ + +*+ ++ + # peak 718 # SUP 4.02 Upper HN LYS+ 44 - HA1 GLY 58 5.02 16 0.26 0.62 ++++++++++++ *+ ++ # peak 776 # SUP 3.27 Upper HN LYS+ 44 - HB3 LEU 67 5.37 6 0.07 0.24 + + + * ++ # peak 780 # SUP 1.77 Upper HN LYS+ 44 - QD1 LEU 67 5.50 8 0.10 0.34 +++ + + ++* # peak 781 # SUP 1.57 Upper HN ILE 48 - HB3 LEU 67 4.92 11 0.18 0.86 * +++ ++++ ++ + # peak 950 # SUP 1.67 Upper HB ILE 48 - HN GLY 58 5.50 11 0.14 0.50 + +*+ + + ++ +++ # peak 1065 # SUP 0.75 Upper HN ARG+ 53 - HB3 GLU- 54 4.71 18 0.28 0.63 ++ + +++++++++++*+++ # peak 1099 # SUP 2.31 Upper HE1 TRP 51 - HG3 LYS+ 55 5.50 7 0.08 0.32 + + + + *+ + # peak 1118 # SUP 1.21 Upper HG2 LYS+ 78 - HN LYS+ 81 5.50 9 0.10 0.28 +++ + * + ++ + # peak 1182 # SUP 1.71 Angle PSI LYS+ 32 137.00 157.00 11 5.47 10.94 +++ + + ++ + +* + Angle PHI GLU- 45 283.00 303.00 9 5.05 13.68 + + + ++ ++* + Angle PHI THR 46 286.00 306.00 7 3.36 10.44 + *++ +++ Angle PSI VAL 47 304.00 324.00 16 8.21 15.04 + +++++++ + +++*+ ++ Angle PHI ILE 48 291.00 311.00 9 4.10 12.11 + + ++++* ++ Angle PSI TRP 51 110.00 138.00 8 4.73 15.35 ++ * + ++ + + Angle PSI ARG+ 53 314.00 334.00 15 8.18 28.12 + + + +++++ +++*+++ Angle PHI GLU- 54 256.00 286.00 20 13.33 33.29 +++++++++++++++++*++ Angle PSI GLU- 54 331.00 13.00 9 5.16 15.05 +++ + + +*++ Angle PHI THR 61 232.00 276.00 9 4.74 8.57 + + + + + +* ++ Angle PHI VAL 62 289.00 309.00 8 5.09 10.05 + +++ +*++ Angle PSI LYS+ 66 118.00 152.00 10 5.17 11.87 + +++ ++*++ + Angle PHI LEU 67 223.00 259.00 6 4.28 9.50 + + +++ * Angle PSI LEU 67 135.00 155.00 12 6.09 13.98 ++ + +++++ + + +* Angle PSI LYS+ 72 116.00 150.00 12 6.63 14.14 + +*++ + ++++ ++ Angle PHI VAL 73 244.00 278.00 14 7.56 14.25 + ++++ *+++++ +++ Angle PSI VAL 80 313.00 333.00 8 4.25 6.75 + +* ++ ++ + Angle PSI ALA 93 109.00 151.00 13 6.53 13.01 ++ ++ ++++ + +++* Angle PSI VAL 94 119.00 147.00 9 5.08 12.44 + ++++ + ++* Angle PHI THR 95 219.00 273.00 8 3.56 8.61 + * ++++ + + Angle PSI THR 95 113.00 139.00 20 11.88 17.95 ++++++++++*+++++++++ Angle PHI THR 96 246.00 294.00 18 9.98 24.11 ++++++++ ++++++++*+ Angle PSI MET 97 120.00 166.00 6 4.44 10.24 + +*++ + Angle PSI HIS+ 98 121.00 149.00 19 10.31 17.83 +++++++++++++*++++ + Angle PHI VAL 99 242.00 268.00 19 9.84 16.59 ++++++++++*+++++++ + Angle PSI VAL 99 121.00 143.00 11 5.99 22.11 + ++ + + + + ++*+ Angle PHI ILE 100 227.00 273.00 14 7.33 18.84 ++++ + ++ + ++ ++*+ Angle PHI ILE 101 252.00 274.00 19 9.14 16.06 ++++++++++* ++++++++ Angle PSI ILE 101 107.00 131.00 16 8.15 12.89 ++ ++++++*+ + ++++ + 60 violated distance constraints. 29 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 2.07 +/- 0.33 A (1.55..2.80 A) Average heavy atom RMSD to mean : 2.62 +/- 0.34 A (2.02..3.37 A)