Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 17.97 49 18.2 1.09 13 17.0 0.73 20 265.8 21.80 2 20.81 55 20.8 1.36 16 18.2 0.54 22 294.0 21.74 3 21.26 49 20.0 1.07 18 19.6 0.57 27 332.7 18.00 4 21.33 46 20.1 1.46 18 18.5 0.59 15 219.1 15.06 5 21.51 49 22.0 1.18 12 17.2 0.46 21 287.4 21.79 6 21.55 55 21.5 1.07 21 18.7 0.54 20 290.0 21.11 7 21.61 49 20.8 1.42 23 18.5 0.56 22 278.3 21.14 8 22.13 47 20.8 1.01 24 20.8 0.63 18 231.3 14.89 9 22.40 52 23.6 1.36 12 12.9 0.29 28 337.9 21.94 10 22.49 32 18.2 1.88 17 17.4 0.62 20 236.6 14.01 11 22.69 59 25.1 1.15 16 18.7 0.39 21 268.4 16.72 12 22.71 60 23.7 1.06 18 18.8 0.45 31 379.9 22.93 13 22.92 44 19.1 1.70 15 16.5 0.52 25 360.8 22.35 14 23.70 47 21.0 1.19 19 20.0 0.60 21 306.6 16.61 15 24.01 51 22.3 1.58 15 15.6 0.38 20 269.6 22.93 16 24.18 56 22.6 1.63 17 19.8 0.44 25 314.5 23.74 17 24.50 61 24.6 1.40 21 20.4 0.41 21 321.5 17.24 18 25.24 46 21.2 1.53 17 15.9 0.57 31 357.2 24.78 19 25.43 48 22.0 1.18 15 17.3 0.51 24 336.7 27.23 20 26.75 51 24.9 1.54 9 15.9 0.35 36 421.3 26.73 Ave 22.76 50 21.6 1.34 17 17.9 0.51 23 305.5 20.64 +/- 1.91 6 2.0 0.24 4 1.9 0.11 5 50.6 3.78 Min 17.97 32 18.2 1.01 9 12.9 0.29 15 219.1 14.01 Max 26.75 61 25.1 1.88 24 20.8 0.73 36 421.3 27.23 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 HG2 LYS+ 78 - HN ASP- 82 4.54 6 0.05 0.19 ++ +* + + # peak 101 # SUP 1.09 Upper HA LYS+ 72 - QG2 VAL 73 5.20 16 0.21 0.31 +++ ++ ++++*+++ +++ # peak 106 # SUP 1.94 Upper QG2 VAL 94 - HN THR 96 4.34 6 0.09 0.48 + + * ++ + # peak 157 # SUP 2.70 Upper HA LEU 74 - QG2 VAL 94 4.27 9 0.19 0.70 + + + *+++++ # peak 190 # SUP 2.61 Upper HA VAL 73 - HB3 GLU- 75 4.19 15 0.23 0.49 ++ ++ +++ ++ ++*+++ # peak 301 # SUP 1.19 Upper HD3 PRO 52 - QG2 VAL 105 4.63 17 0.35 1.17 ++++++++ + ++ *+++++ # peak 440 # SUP 2.10 Upper HA VAL 73 - HA VAL 94 3.79 11 0.14 0.53 + + ++++* + +++ # peak 526 # SUP 3.00 Upper HD3 PRO 52 - QB ALA 103 3.72 11 0.20 0.68 ++++ + + +++*+ # peak 719 # SUP 2.07 Upper HA LEU 23 - QD1 ILE 29 5.02 7 0.12 0.72 ++ + +++ * # peak 988 # SUP 0.73 Upper QD1 ILE 48 - HD3 PRO 52 4.86 14 0.27 0.80 + ++++ ++ +++* + ++ # peak 1132 # SUP 1.50 Upper QD1 ILE 101 - HA GLN 102 4.54 8 0.12 0.64 +++ + + +*+ # peak 1262 # SUP 2.66 Upper HD3 PRO 52 - HD3 PRO 104 3.39 18 0.50 0.91 ++++++++ ++++*+++++ # peak 1325 # SUP 3.97 Upper HB3 LEU 67 - HG LEU 74 4.62 15 0.24 1.08 ++*+++++ ++ + ++ ++ # peak 1365 # SUP 4.05 Upper HB2 LEU 17 - HD3 PRO 52 3.98 13 0.22 0.56 ++ +++ + +++ + *+ + # peak 1396 # SUP 4.92 Upper HD3 PRO 52 - HB ILE 68 4.61 16 0.39 0.71 + +++++++ ++ +++*+ + # peak 1694 # SUP 2.46 Upper HD3 PRO 52 - QG2 ILE 101 4.18 18 0.42 1.05 ++++++++++++ +++ +*+ # peak 1711 # SUP 1.94 Upper HB ILE 68 - QD1 LEU 74 5.06 15 0.26 0.63 + + ++ ++*++++++ ++ # peak 1714 # SUP 1.95 Upper HG13 ILE 48 - HD3 PRO 52 5.20 18 0.32 0.63 +++ +++++++++* +++++ # peak 1807 # SUP 1.33 Upper HB3 LYS+ 20 - HA PRO 31 5.07 7 0.08 0.29 +* ++ + + + # peak 1829 # SUP 1.94 Upper HD3 PRO 52 - HN VAL 105 4.52 20 0.71 1.17 +++++++++++++++++*++ # peak 1924 # SUP 2.50 Upper QD2 LEU 17 - HD3 PRO 52 4.17 11 0.21 1.15 ++ + ++ * ++++ + # peak 1934 # SUP 6.55 Upper HD3 PRO 52 - QD1 ILE 101 4.89 14 0.26 0.69 +++ +++++ ++++ +* # peak 1936 # SUP 1.84 Upper QD1 LEU 17 - HD3 PRO 52 3.80 8 0.18 0.95 + *+++ + + + # peak 2117 # SUP 6.55 Upper HN GLN 16 - HD3 PRO 52 4.59 20 0.53 1.18 ++++++++*+++++++++++ # peak 2173 # SUP 3.79 Upper HD3 PRO 52 - HG LEU 74 2.40 20 1.31 1.88 +++++++++*++++++++++ # peak 2391 # SUP 2.96 Upper HG13 ILE 68 - HG LEU 74 4.05 19 0.35 0.64 ++++++++++++++++ *++ # peak 2497 # SUP 2.51 Upper HD3 PRO 52 - HG3 PRO 104 4.01 6 0.07 0.37 + ++ *+ + # peak 2538 # SUP 3.97 Upper HD3 PRO 52 - HG3 ARG+ 53 3.79 14 0.44 0.84 +++++++++ ++ + *+ # peak 2570 # SUP 3.59 Upper HG LEU 17 - HG LEU 74 3.98 14 0.25 0.71 + +++*++ ++ +++ + + # peak 2630 # SUP 2.32 Upper HB2 LEU 67 - QD2 LEU 74 3.71 14 0.23 0.59 + *++++++++ ++++ # peak 2676 # SUP 1.14 Upper HD3 PRO 52 - HB3 SER 69 3.60 20 0.71 1.18 ++++*+++++++++++++++ # peak 2859 # SUP 2.24 Upper QG1 VAL 99 - QD1 ILE 101 4.10 7 0.09 0.37 + + * ++ + + # peak 3024 # SUP 1.05 Upper QD1 LEU 23 - HE3 TRP 51 5.50 6 0.06 0.19 +++ + +* # peak 3381 # SUP 1.82 Upper HE21 GLN 16 - QD2 LEU 67 5.50 11 0.14 0.51 + ++ ++ ++* +++ # peak 3484 # SUP 1.90 Upper HD3 PRO 52 - HN GLU- 54 3.81 18 0.75 1.21 +++++++++++++ ++++ * # peak 3502 # SUP 3.31 Upper HB2 LYS+ 20 - HB3 PRO 31 5.50 7 0.07 0.21 ++ * + + ++ # peak 3636 # SUP 1.81 Upper HD3 PRO 52 - HD2 PRO 104 2.47 20 0.71 1.53 +++++++++++++++++*++ # peak 3765 # SUP 3.97 Upper HB VAL 73 - QG1 VAL 94 4.06 8 0.12 0.35 +++ + ++ +* # peak 3848 # SUP 2.90 Upper QG1 VAL 94 - HB THR 95 4.75 10 0.25 0.74 *++ +++ + +++ # peak 3850 # SUP 1.81 Upper HB3 LYS+ 72 - QG2 VAL 94 4.05 20 0.57 0.83 ++++++*+++++++++++++ # peak 3852 # SUP 1.63 Upper HA ILE 68 - HN ALA 70 5.24 20 0.32 0.38 +*++++++++++++++++++ # peak 3 # SUP 2.31 Upper HN LEU 74 - HG LEU 74 4.49 9 0.11 0.39 ++ *+ + +++ + # peak 34 # SUP 6.17 Upper HN ALA 103 - HA PRO 104 4.63 15 0.29 1.02 +++ + +++++++++ *+ # peak 46 # SUP 1.22 Upper HA VAL 73 - HN THR 95 3.68 19 0.73 1.44 ++ +++++++++++*+++++ # peak 91 # SUP 4.24 Upper HN TRP 51 - HD3 PRO 52 4.00 20 0.66 1.03 ++++++++++++++++++*+ # peak 170 # SUP 3.90 Upper HN LEU 17 - HD3 PRO 52 3.59 20 0.53 1.02 +++++++++++++++++++* # peak 185 # SUP 6.49 Upper HN LEU 17 - HG LEU 74 5.06 10 0.22 0.67 + + *+ + + + +++ # peak 213 # SUP 2.39 Upper HG LEU 74 - HN GLU- 75 5.50 12 0.14 0.42 + ++ ++ * +++++ + # peak 406 # SUP 3.11 Upper HG LEU 67 - HN ILE 68 4.80 8 0.14 0.63 *+ ++ + ++ + # peak 456 # SUP 2.80 Upper QB ALA 91 - HN VAL 94 4.38 20 0.76 1.00 +++++*++++++++++++++ # peak 506 # SUP 1.18 Upper HA VAL 73 - HN VAL 94 3.42 12 0.31 0.90 + ++++ ++ + + +*+ # peak 555 # SUP 4.22 Upper HE22 GLN 16 - HG LEU 17 3.88 8 0.12 0.62 + + *+ ++ ++ # peak 590 # SUP 2.73 Upper HN LYS+ 81 - HG3 ARG+ 84 3.84 14 0.19 0.49 ++ *+ ++ +++ +++++ # peak 718 # SUP 1.50 Upper HE21 GLN 16 - QD1 ILE 68 4.16 10 0.18 0.66 ++ ++ + +*+++ # peak 742 # SUP 3.05 Upper HA2 GLY 26 - HN ASP- 28 3.78 13 0.19 0.78 ++++ +* ++++ + ++ # peak 824 # SUP 1.56 Upper HN SER 41 - HA ALA 42 4.87 7 0.10 0.23 + + + * + + + # peak 934 # SUP 1.31 Upper HN ILE 48 - HG13 ILE 48 4.31 10 0.12 0.27 + + + ++*++++ # peak 948 # SUP 5.18 Upper HN GLY 71 - QG2 VAL 94 4.50 6 0.11 0.96 + ++ * + + # peak 1074 # SUP 1.81 Upper HE1 TRP 51 - HD3 PRO 52 4.73 18 0.49 0.98 +++++++++ +++ +++*++ # peak 1117 # SUP 3.02 Upper HG3 LYS+ 78 - HN VAL 80 5.50 7 0.08 0.60 ++ + ++ *+ # peak 1166 # SUP 1.01 Angle PHI LEU 17 229.00 273.00 12 6.50 14.48 ++ + + +*++++++ Angle PSI ILE 19 124.00 144.00 13 7.36 22.35 ++ ++ + ++*++ ++ + Angle PHI LYS+ 20 204.00 242.00 12 7.27 17.45 ++ ++ +++ *+ ++ + Angle PSI LYS+ 20 128.00 162.00 7 4.40 14.07 + + + + ++* Angle PHI PHE 21 237.00 261.00 7 4.33 10.14 + + + + ++* Angle PSI PHE 21 106.00 132.00 12 6.87 14.56 + ++++++* ++++ Angle PHI ARG+ 22 225.00 267.00 9 5.52 16.13 + ++++ + *++ Angle PHI TRP 51 251.00 281.00 8 4.59 20.23 + + ++++ * + Angle PSI TRP 51 110.00 138.00 8 6.23 26.73 + +++ ++ +* Angle PHI ARG+ 53 285.00 305.00 6 2.93 9.30 + + + + + * Angle PSI ARG+ 53 314.00 334.00 10 5.97 25.16 +++ + ++ ++ +* Angle PHI GLU- 54 256.00 286.00 6 3.22 12.54 + + ++ +* Angle PHI ILE 68 227.00 253.00 11 6.11 14.47 ++ ++++ +* +++ Angle PSI ILE 68 110.00 146.00 13 5.67 14.37 + +*++ +++ +++++ Angle PHI SER 69 218.00 274.00 9 4.25 9.15 + + + ++ + ++* Angle PSI SER 69 110.00 134.00 12 6.67 13.29 + +++++++ ++* + Angle PSI LYS+ 72 116.00 150.00 11 5.75 17.46 +++ *+ + + +++ + Angle PHI VAL 73 244.00 278.00 16 7.32 14.31 + ++ ++ ++++++* ++++ Angle PSI VAL 73 107.00 137.00 7 4.93 11.51 + ++ + ++ * Angle PSI GLY 92 349.00 11.00 11 4.97 7.41 + + + ++++ * ++ + Angle PHI ALA 93 251.00 297.00 17 6.66 8.23 ++ ++ ++++++ *++++++ Angle PSI ALA 93 109.00 151.00 12 4.77 7.16 + +++ * +++++ + + Angle PHI VAL 94 245.00 279.00 6 3.38 7.37 ++ + + *+ Angle PSI VAL 94 119.00 147.00 10 6.15 13.38 + ++ ++ + ++ *+ Angle PSI THR 95 113.00 139.00 10 6.77 22.93 + + +++ + + * + + Angle PHI THR 96 246.00 294.00 10 5.69 17.88 + + ++ ++ ++ * + Angle PSI THR 96 116.00 146.00 9 5.39 21.06 + ++ + + +* ++ Angle PHI MET 97 248.00 292.00 10 5.60 18.82 + ++ +++ *+ ++ Angle PSI MET 97 120.00 166.00 8 4.50 13.59 + + +++ + * + Angle PHI HIS+ 98 248.00 288.00 7 4.63 13.74 + + + + + * + Angle PSI HIS+ 98 121.00 149.00 20 18.66 27.23 ++++++++++++++++++*+ Angle PHI VAL 99 242.00 268.00 20 15.66 24.04 ++++++++++++++++++*+ Angle PSI VAL 99 121.00 143.00 11 5.99 19.27 +++ +++++ + * + Angle PHI ILE 100 227.00 273.00 7 4.43 14.50 ++ + + + * + Angle PSI ILE 100 113.00 143.00 19 12.31 22.93 +++++++++++*++ +++++ Angle PHI ILE 101 252.00 274.00 15 9.03 21.20 + + ++++++*++ ++++ Angle PSI ILE 101 107.00 131.00 6 3.87 9.34 ++ + * ++ Angle PSI GLN 102 122.00 152.00 13 7.34 21.26 + + + ++++ ++++ +* 60 violated distance constraints. 38 violated angle constraints. RMSDs for residues 20..123: Average backbone RMSD to mean : 9.91 +/- 1.52 A (6.42..12.11 A) Average heavy atom RMSD to mean : 10.30 +/- 1.48 A (6.87..12.28 A)