Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 12.29 28 10.6 0.82 10 9.8 0.34 20 283.4 23.45 2 12.38 27 10.4 0.75 8 11.4 0.44 20 295.4 22.21 3 12.57 32 11.2 0.81 5 10.3 0.51 19 282.6 21.87 4 12.69 32 11.5 0.79 7 11.5 0.39 19 305.6 23.68 5 12.72 41 12.5 0.86 5 9.6 0.48 18 295.0 24.76 6 13.07 38 12.7 1.00 10 11.5 0.40 18 265.9 21.97 7 13.09 31 11.8 0.77 6 10.7 0.41 20 281.7 23.55 8 13.17 32 12.4 1.21 5 10.2 0.42 17 265.2 21.09 9 13.17 32 12.6 0.94 8 10.4 0.45 21 287.6 20.31 10 13.18 28 11.4 0.79 9 10.9 0.43 21 306.5 24.04 11 13.21 36 13.2 0.73 6 11.8 0.43 17 289.1 23.11 12 13.51 31 11.6 0.87 8 10.6 0.46 15 263.5 22.86 13 13.66 26 12.1 1.00 11 12.1 0.36 18 284.7 21.86 14 13.68 35 12.5 0.77 9 12.8 0.47 19 289.4 20.51 15 13.70 32 12.8 0.91 10 12.3 0.39 16 289.2 22.25 16 13.80 33 12.1 0.83 9 11.8 0.37 23 315.7 21.78 17 13.86 37 11.8 0.89 10 11.7 0.45 22 326.8 20.31 18 13.95 43 14.6 1.09 5 9.9 0.42 19 282.3 23.45 19 14.00 34 12.4 0.81 14 14.7 0.34 19 301.6 22.16 20 14.14 33 12.8 0.80 11 11.5 0.51 22 329.4 21.28 Ave 13.29 33 12.1 0.87 8 11.3 0.42 19 292.0 22.32 +/- 0.54 4 0.9 0.12 2 1.2 0.05 2 17.8 1.24 Min 12.29 26 10.4 0.73 5 9.6 0.34 15 263.5 20.31 Max 14.14 43 14.6 1.21 14 14.7 0.51 23 329.4 24.76 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 HG3 PRO 86 - HB2 SER 88 4.72 11 0.15 0.35 ++ +++*++ + + + # peak 390 # SUP 1.71 Upper HA VAL 73 - HA VAL 94 3.91 20 0.66 0.84 +++++*++++++++++++++ # peak 526 # SUP 3.00 Upper HA ASN 89 - QB ALA 91 4.09 20 0.47 0.55 ++++*+++++++++++++++ # peak 679 # SUP 1.65 Upper HA ASN 89 - QB ALA 103 3.84 20 0.45 0.63 ++++++++++++++++*+++ # peak 719 # SUP 4.06 Upper HB3 LEU 74 - QG2 ILE 101 4.45 14 0.21 0.48 ++ +++ ++ +* ++ +++ # peak 789 # SUP 2.10 Upper HA LEU 43 - HB ILE 68 5.36 6 0.08 0.25 + ++ *+ + # peak 941 # SUP 1.94 Upper HA GLU- 56 - HA1 GLY 58 4.17 18 0.27 0.48 +++++++++++++* +++ + # peak 991 # SUP 2.49 Upper QD1 ILE 101 - HA GLN 102 4.68 14 0.37 1.00 +++*++++++ +++ + # peak 1262 # SUP 3.35 Upper HB3 LEU 74 - QD1 ILE 101 4.49 19 0.61 0.79 *++++ ++++++++++++++ # peak 1273 # SUP 2.05 Upper HA ASN 89 - HD3 PRO 104 3.49 20 0.74 1.00 ++++++++++++*+++++++ # peak 1325 # SUP 5.38 Upper HB3 LEU 67 - HB ILE 68 4.76 20 0.17 0.26 +++*++++++++++++++++ # peak 1365 # SUP 3.28 Upper HB2 LEU 17 - HB3 GLU- 18 4.11 13 0.29 0.72 + ++ +++*+ ++++ + # peak 1396 # SUP 3.99 Upper HB ILE 19 - HG3 MET 97 3.83 12 0.13 0.38 ++ +++++ + *+++ # peak 1488 # SUP 0.02 Upper HB3 LYS+ 72 - HN VAL 94 4.67 12 0.14 0.55 + +++ * ++ + ++ ++ # peak 1924 # SUP 2.82 Upper HB3 LYS+ 72 - QG1 VAL 94 4.31 20 0.56 1.21 +++++++*++++++++++++ # peak 1934 # SUP 2.52 Upper HB VAL 87 - HB2 SER 88 4.77 14 0.21 0.58 ++++*+++ ++ + + ++ # peak 2031 # SUP 2.61 Upper HB3 GLU- 18 - HG LEU 74 4.79 8 0.09 0.28 + +* + + ++ + # peak 2148 # SUP 3.41 Upper HG3 GLU- 18 - HB3 GLN 102 3.00 6 0.08 0.34 + ++ + + * # peak 2212 # SUP 1.51 Upper QD1 LEU 74 - HG12 ILE 100 5.42 6 0.06 0.25 + + + + *+ # peak 2531 # SUP 0.75 Upper HB3 GLU- 75 - HG12 ILE 101 4.86 7 0.11 0.40 ++ ++ + * + # peak 2557 # SUP 2.32 Upper QD1 LEU 17 - HA ASN 89 4.63 13 0.19 0.53 ++++ + + *+++++ + # peak 2720 # SUP 1.82 Upper HG2 LYS+ 20 - HG13 ILE 100 3.05 6 0.06 0.20 + ++ + + * # peak 2783 # SUP 2.52 Upper HA ASN 89 - HD2 PRO 104 2.80 20 0.41 0.67 ++++++++++++*+++++++ # peak 3765 # SUP 5.38 Upper QD2 LEU 74 - QD TYR 83 5.50 10 0.11 0.21 ++ + * + + ++++ # peak 553 # SUP 2.00 Upper HB3 GLU- 75 - HN ILE 101 4.96 7 0.08 0.30 + ++ ++ + * # peak 51 # SUP 3.25 Upper HN MET 97 - HA HIS+ 98 4.96 20 0.27 0.35 +++++++++*++++++++++ # peak 71 # SUP 1.57 Upper HA VAL 73 - HN THR 95 4.58 20 0.75 0.94 ++++++++*+++++++++++ # peak 91 # SUP 3.41 Upper HN LEU 17 - HA SER 88 4.01 15 0.31 0.66 +++ ++++ +++ + +++* # peak 185 # SUP 2.24 Upper HA VAL 73 - HN GLU- 75 5.05 14 0.21 0.57 + ++*+++ ++++++ + # peak 407 # SUP 1.68 Upper HB3 ARG+ 53 - HN LYS+ 55 4.56 11 0.10 0.26 + ++ + ++ ++ + +* # peak 413 # SUP 1.90 Upper HA ASN 89 - HN VAL 105 3.82 18 0.16 0.30 ++++++++++++ +++*+ + # peak 555 # SUP 5.71 Upper HN VAL 80 - HA ALA 103 4.74 6 0.06 0.21 + + *+ + + # peak 660 # SUP 0.75 Upper HN SER 88 - HA ASN 89 5.50 8 0.11 0.48 + + ++ ++ + * # peak 772 # SUP 2.87 Upper HN THR 39 - HG LEU 43 4.99 6 0.07 0.24 +++ + + * # peak 807 # SUP 0.75 Upper HA2 GLY 26 - HN ASP- 28 4.22 6 0.05 0.17 + + + +* + # peak 824 # SUP 1.89 Upper HA ASN 89 - HN GLY 92 4.28 20 0.41 0.52 +++++++++++++*++++++ # peak 1017 # SUP 1.27 Upper HN GLY 71 - QG2 VAL 94 4.87 15 0.21 0.44 + +++ * ++++ ++++++ # peak 1074 # SUP 1.08 Upper HN ARG+ 53 - HB3 GLU- 54 4.64 8 0.07 0.21 + +++*+ + + # peak 1099 # SUP 2.00 Angle PSI LEU 17 116.00 146.00 6 3.59 10.94 +*+ + ++ Angle PSI LYS+ 72 116.00 150.00 13 7.22 15.47 + + ++++ ++ ++++ * Angle PHI VAL 73 244.00 278.00 15 8.49 14.91 +++*+++ ++++++ ++ Angle PHI LEU 90 254.00 298.00 12 5.88 11.28 ++++ ++++ + + *+ Angle PSI LEU 90 119.00 151.00 20 8.39 9.64 ++++++++++++++*+++++ Angle PSI GLY 92 349.00 11.00 14 6.25 12.29 ++ ++++ ++ + ++++* Angle PHI ALA 93 251.00 297.00 11 4.99 7.98 + + + ++ + ++++* Angle PHI VAL 94 245.00 279.00 6 3.74 7.17 + * + + ++ Angle PSI VAL 94 119.00 147.00 20 11.24 14.24 +++++++++*++++++++++ Angle PSI THR 95 113.00 139.00 20 13.14 16.71 +++++++++++++++++++* Angle PHI THR 96 246.00 294.00 20 14.15 20.54 ++++++*+++++++++++++ Angle PSI THR 96 116.00 146.00 20 18.60 24.76 ++++*+++++++++++++++ Angle PHI MET 97 248.00 292.00 20 17.81 21.45 ++++++*+++++++++++++ Angle PSI MET 97 120.00 166.00 20 20.53 24.04 +++++++++*++++++++++ Angle PHI HIS+ 98 248.00 288.00 20 17.25 21.26 +++++++++++++++*++++ Angle PSI HIS+ 98 121.00 149.00 20 20.78 23.68 +++*++++++++++++++++ Angle PHI VAL 99 242.00 268.00 20 18.84 22.21 +*++++++++++++++++++ Angle PSI VAL 99 121.00 143.00 15 7.14 13.14 ++++++++++ + *++ + Angle PHI ILE 100 227.00 273.00 9 5.00 13.88 + ++++* ++ + Angle PSI ILE 100 113.00 143.00 20 10.30 14.42 ++++++++++++*+++++++ Angle PHI ILE 101 252.00 274.00 17 7.54 12.09 +++++ + +++*+++ ++++ Angle PSI GLN 102 122.00 152.00 20 11.23 15.09 +*++++++++++++++++++ 38 violated distance constraints. 22 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 1.25 +/- 0.20 A (0.88..1.58 A) Average heavy atom RMSD to mean : 1.73 +/- 0.20 A (1.47..2.30 A)