Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 8.99 42 16.0 0.77 6 8.3 0.31 13 159.2 17.08 2 9.35 50 16.3 0.72 7 9.3 0.31 13 158.6 17.10 3 9.48 50 16.5 0.85 9 9.8 0.27 11 161.5 18.20 4 9.52 45 15.7 0.77 7 9.6 0.31 11 164.7 15.86 5 9.54 55 18.1 0.80 6 9.5 0.29 11 154.4 17.55 6 9.54 52 17.2 0.83 7 10.2 0.29 12 151.5 17.08 7 9.64 55 18.7 0.78 7 9.4 0.28 10 154.3 15.93 8 9.72 54 16.9 0.75 6 9.7 0.31 13 167.6 17.43 9 9.75 53 17.9 0.78 7 9.0 0.30 11 153.9 17.76 10 9.82 56 18.3 0.78 7 10.4 0.30 10 173.1 16.35 11 10.07 46 16.9 0.88 6 10.5 0.35 10 166.3 16.89 12 10.10 62 18.8 0.85 6 10.1 0.31 12 171.7 15.98 13 10.21 56 18.4 0.71 8 10.3 0.31 12 179.7 16.55 14 10.32 47 17.0 0.72 10 9.1 0.37 12 179.9 16.24 15 10.33 60 19.2 0.79 7 11.1 0.30 10 150.9 16.94 16 10.33 63 19.2 0.89 8 10.0 0.38 8 149.3 14.32 17 10.38 45 17.2 0.74 10 10.7 0.31 11 167.6 16.70 18 10.42 57 17.6 0.79 7 11.1 0.32 11 178.1 17.13 19 10.43 65 19.9 0.76 6 10.6 0.29 9 162.2 16.98 20 10.47 61 18.6 0.74 8 9.8 0.42 13 161.4 17.40 Ave 9.92 54 17.7 0.79 7 9.9 0.32 11 163.3 16.77 +/- 0.43 6 1.1 0.05 1 0.7 0.04 1 9.4 0.83 Min 8.99 42 15.7 0.71 6 8.3 0.27 8 149.3 14.32 Max 10.47 65 19.9 0.89 10 11.1 0.42 13 179.9 18.20 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 HB3 LEU 67 - QD1 LEU 74 3.99 6 0.07 0.20 + + + +* + # peak 57 # SUP 2.96 Upper QG2 VAL 73 - HN LEU 74 3.52 11 0.10 0.22 ++ +++ *+ + +++ # peak 96 # SUP 4.58 Upper QG2 VAL 62 - HN LYS+ 63 3.66 18 0.21 0.38 +++++ ++++++++*+++ + # peak 100 # SUP 4.75 Upper HA VAL 13 - HN ASN 15 3.76 10 0.10 0.33 ++ + + *++ +++ # peak 366 # SUP 1.46 Upper QG2 VAL 13 - HN ASN 15 3.61 11 0.12 0.29 +++ +*+ +++ + + # peak 520 # SUP 1.90 Upper HN ILE 19 - QB ALA 33 4.26 20 0.44 0.50 ++++++*+++++++++++++ # peak 561 # SUP 4.06 Upper QG2 ILE 19 - QE PHE 34 4.12 10 0.07 0.16 +++ + ++ *+ + + # peak 930 # SUP 1.85 Upper QG2 ILE 19 - QD1 ILE 19 3.05 8 0.07 0.19 + ++++ + + * # peak 945 # SUP 6.50 Upper HA GLU- 107 - HG3 GLU- 107 3.27 13 0.13 0.23 + +++*+ + +++++ + # peak 991 # SUP 2.13 Upper HB3 LEU 17 - HN ILE 19 4.14 20 0.77 0.89 +++++++++++++++*++++ # peak 1375 # SUP 4.10 Upper HA1 GLY 30 - HA PRO 31 4.01 20 0.61 0.63 +++++++++++++++*++++ # peak 1455 # SUP 2.60 Upper HG2 GLU- 45 - QG2 VAL 62 3.70 7 0.07 0.25 * + ++ +++ # peak 1824 # SUP 3.37 Upper HB3 GLU- 107 - HG3 GLU- 107 2.40 13 0.09 0.13 + +++++ + +*+++ + # peak 1879 # SUP 2.67 Upper HB VAL 40 - HB3 GLU- 75 3.13 6 0.08 0.32 + +* + ++ # peak 2035 # SUP 2.00 Upper HN VAL 73 - HB VAL 73 3.36 13 0.09 0.21 ++ + * +++ + ++ +++ # peak 2102 # SUP 3.30 Upper HB3 PRO 52 - HB3 ARG+ 53 4.07 15 0.14 0.30 + + ++++*+++++ +++ # peak 2113 # SUP 3.70 Upper QD2 LEU 67 - QD1 LEU 74 4.04 11 0.12 0.30 +++ ++++ *+++ # peak 2531 # SUP 2.00 Upper QD1 ILE 29 - HG3 PRO 52 3.04 6 0.09 0.16 + * + + ++ # peak 2581 # SUP 3.42 Upper HN ARG+ 53 - HG3 ARG+ 53 3.71 6 0.06 0.29 +++ + *+ # peak 2588 # SUP 5.14 Upper HG LEU 17 - HA ILE 29 3.92 18 0.13 0.17 ++++++ +++ ++++++++* # peak 2617 # SUP 5.91 Upper QD1 LEU 17 - HA ILE 29 3.58 20 0.42 0.51 ++*+++++++++++++++++ # peak 2717 # SUP 2.88 Upper HG2 ARG+ 22 - QG2 VAL 99 3.88 8 0.10 0.37 ++ ++ * + + + # peak 2996 # SUP 4.54 Upper HN THR 61 - HG2 GLU- 64 4.20 14 0.16 0.37 +++* ++++ ++ ++ ++ # peak 3339 # SUP 2.03 Upper QD2 LEU 17 - HA ILE 29 4.18 20 0.65 0.82 +++++++++++++++*++++ # peak 3424 # SUP 2.47 Upper QD2 LEU 17 - HG13 ILE 19 3.45 8 0.15 0.40 * ++++ + + + # peak 3427 # SUP 0.46 Upper HG12 ILE 19 - HB THR 95 4.62 9 0.07 0.17 + + *+ + ++ + + # peak 3470 # SUP 1.50 Upper HN ILE 68 - HG13 ILE 68 4.17 10 0.10 0.34 ++ ++++ + * + + # peak 3489 # SUP 6.20 Upper HG LEU 17 - HN GLU- 18 4.49 20 0.69 0.74 +++++++++++++++++++* # peak 3499 # SUP 6.23 Upper HB3 LYS+ 63 - HN GLU- 64 4.15 8 0.11 0.37 + + ++*++ + # peak 3570 # SUP 4.87 Upper QG2 ILE 19 - HG3 MET 97 4.38 8 0.09 0.21 +* + + + + + + # peak 3623 # SUP 0.75 Upper QD2 LEU 17 - HG2 GLU- 18 4.70 12 0.13 0.23 +++ ++ ++* +++ + # peak 3640 # SUP 3.72 Upper HA2 GLY 30 - HB3 PRO 31 4.53 20 0.49 0.51 +++++++++++++++++*++ # peak 3656 # SUP 0.94 Upper HB3 LEU 17 - HD3 PRO 31 4.15 20 0.65 0.74 +++++++++++++++++++* # peak 3768 # SUP 1.37 Upper HB3 LEU 17 - HD2 PRO 31 4.07 12 0.13 0.44 + +++++ ++++ +* # peak 3769 # SUP 1.38 Upper QD1 ILE 101 - HN GLN 102 4.09 13 0.11 0.19 +++ + + +++ ++*++ # peak 3778 # SUP 4.20 Upper HA VAL 40 - QD1 LEU 43 4.43 8 0.08 0.22 ++* + ++ ++ # peak 3830 # SUP 3.98 Upper QD PHE 21 - QG2 THR 46 4.15 19 0.18 0.28 ++++++++++++++ +++*+ # peak 3878 # SUP 3.00 Upper HG3 GLU- 64 - HG13 ILE 101 3.61 11 0.10 0.15 + + + +++ +++ +* # peak 3974 # SUP 0.75 Upper HB3 LYS+ 60 - QG2 THR 61 3.62 13 0.11 0.27 +++ + +++* ++ ++ + # peak 4011 # SUP 2.54 Upper HA LEU 67 - QD1 ILE 68 4.28 6 0.06 0.29 ++ + * + + # peak 4025 # SUP 4.78 Upper HB2 LEU 17 - QD1 ILE 19 4.15 20 0.50 0.67 +++++++++++++++*++++ # peak 4034 # SUP 1.98 Upper QG2 ILE 19 - HB VAL 80 4.00 8 0.08 0.25 ++ + + *+ + + # peak 4044 # SUP 0.75 Upper QD1 ILE 29 - HB2 TRP 51 5.02 15 0.16 0.26 +++*+ + +++ ++++++ # peak 4169 # SUP 4.04 Upper HA ARG+ 22 - HA ASP- 28 3.87 20 0.28 0.46 +++++++++++++++*++++ # peak 4177 # SUP 0.75 Upper HB2 ARG+ 22 - QG2 THR 96 4.50 9 0.11 0.30 +++ ++ ++ *+ # peak 4184 # SUP 1.50 Upper QD1 ILE 19 - QD PHE 21 4.94 20 0.33 0.45 ++++++++++++*+++++++ # peak 4332 # SUP 1.38 Upper HN MET 97 - HA HIS+ 98 4.23 20 0.53 0.56 ++++++++++++++++++*+ # peak 71 # SUP 1.64 Upper HN THR 96 - HB3 MET 97 5.20 16 0.15 0.27 ++++++ ++++++++ +* # peak 191 # SUP 3.16 Upper HN LYS+ 32 - HA ALA 33 3.97 20 0.38 0.40 +++++++++++++++*++++ # peak 526 # SUP 1.58 Upper HG12 ILE 68 - HN SER 69 4.56 9 0.09 0.21 + + + ++ * +++ # peak 668 # SUP 4.73 Upper HG3 LYS+ 60 - HN LYS+ 63 4.54 20 0.39 0.68 +++++++++++++++++*++ # peak 681 # SUP 1.45 Upper HB3 GLU- 64 - HN VAL 65 3.77 6 0.05 0.26 + + + * + + # peak 743 # SUP 4.22 Upper HN VAL 87 - HN SER 88 4.55 6 0.06 0.12 + *++ + + # peak 874 # SUP 3.51 Upper HN GLU- 64 - HG2 GLU- 64 4.30 11 0.14 0.34 + + + ++ + ++ *+ + # peak 889 # SUP 5.96 Upper HN SER 41 - HA ALA 42 4.53 20 0.48 0.56 ++++++++*+++++++++++ # peak 934 # SUP 2.44 Upper HD3 PRO 31 - HN LYS+ 32 5.04 20 0.28 0.31 +++++++++++++++*++++ # peak 1102 # SUP 2.56 Upper HB2 LEU 23 - HE1 TRP 51 4.66 10 0.11 0.26 +*++ ++ ++++ # peak 1116 # SUP 0.02 Upper HN ILE 19 - HN PHE 34 4.26 20 0.32 0.42 ++++*+++++++++++++++ # peak 1210 # SUP 2.78 Upper HB ILE 48 - HN GLU- 50 4.18 20 0.24 0.42 +++++++++++++++*++++ # peak 1271 # SUP 2.05 Angle PHI LEU 17 229.00 273.00 19 8.73 11.70 +++++++++++++*+ ++++ Angle PSI LEU 17 116.00 146.00 11 5.18 7.26 +++++ ++*+ + + Angle PHI ILE 19 239.00 273.00 14 5.66 8.84 +++ +++ + +++ +*++ Angle PSI ILE 19 124.00 144.00 19 8.15 10.95 +++++++++*++ +++++++ Angle PHI LYS+ 20 204.00 242.00 11 4.77 7.64 ++ +++ + +*+++ Angle PSI LYS+ 20 128.00 162.00 20 7.89 11.03 ++++++++++++*+++++++ Angle PSI ILE 29 109.00 149.00 20 7.06 8.46 +++++++++++++++*++++ Angle PSI PRO 31 128.00 150.00 20 16.77 18.20 ++*+++++++++++++++++ Angle PHI LYS+ 32 205.00 253.00 20 14.51 16.00 ++++++++++*+++++++++ Angle PSI LYS+ 32 137.00 157.00 15 5.21 6.55 ++++++*+++ ++ + ++ Angle PSI ARG+ 53 314.00 334.00 6 3.22 8.97 * + + ++ + Angle PSI VAL 62 316.00 336.00 9 4.93 8.09 + + *+ + + ++ + Angle PHI MET 97 248.00 292.00 19 7.20 9.72 +++++++*++++++++++ + 59 violated distance constraints. 13 violated angle constraints. RMSDs for residues 16..108: Average backbone RMSD to mean : 1.92 +/- 0.70 A (1.25..3.81 A) Average heavy atom RMSD to mean : 2.35 +/- 0.68 A (1.67..4.29 A)