Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 3.77 27 10.0 0.63 3 6.3 0.29 1 51.5 5.85 2 3.87 36 10.0 0.63 2 6.4 0.29 3 71.2 5.89 3 3.87 41 11.4 0.63 3 7.0 0.26 1 67.8 5.98 4 3.95 41 12.2 0.62 1 6.6 0.25 0 71.3 4.69 5 3.99 39 11.2 0.59 2 7.8 0.30 1 60.2 5.69 6 4.00 33 10.8 0.61 2 7.8 0.29 1 57.9 5.12 7 4.08 50 12.1 0.54 2 9.1 0.31 0 57.0 4.18 8 4.10 38 10.8 0.63 2 7.1 0.25 2 73.3 7.11 9 4.36 49 12.5 0.63 1 7.8 0.25 3 71.1 5.69 10 4.36 45 12.7 0.61 2 7.4 0.22 0 67.2 4.58 11 4.43 37 10.8 0.60 2 9.0 0.22 3 72.5 6.59 12 4.43 41 12.2 0.63 2 8.5 0.35 1 72.9 5.60 13 4.47 50 12.7 0.52 3 7.7 0.24 3 95.2 7.00 14 4.48 47 12.8 0.65 2 7.9 0.37 0 43.5 3.35 15 4.50 50 12.5 0.62 2 8.2 0.26 2 76.9 10.81 16 4.53 45 12.3 0.64 3 7.6 0.27 2 79.7 6.60 17 4.53 45 12.7 0.54 2 7.3 0.31 2 55.3 6.94 18 4.54 40 11.6 0.63 2 8.3 0.25 0 74.7 4.70 19 4.56 39 12.4 0.60 2 7.4 0.37 0 57.0 3.96 20 4.57 43 12.7 0.64 2 7.3 0.26 2 93.0 5.23 Ave 4.27 42 11.8 0.61 2 7.6 0.28 1 68.5 5.78 +/- 0.27 6 0.9 0.03 1 0.7 0.04 1 12.6 1.54 Min 3.77 27 10.0 0.52 1 6.3 0.22 0 43.5 3.35 Max 4.57 50 12.8 0.65 3 9.1 0.37 3 95.2 10.81 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 QG2 VAL 73 - HN LEU 74 3.81 6 0.08 0.19 ++ + + *+ # peak 96 # SUP 4.11 Upper QG2 VAL 94 - HN THR 95 3.88 7 0.09 0.15 + + + + + +* # peak 159 # SUP 4.40 Upper QG2 THR 46 - HN VAL 47 3.23 8 0.08 0.23 + * ++ ++ + + # peak 165 # SUP 5.33 Upper HA LEU 43 - QD1 LEU 43 3.54 6 0.07 0.27 + * ++ ++ # peak 196 # SUP 4.15 Upper HB2 SER 49 - HN GLU- 50 3.95 20 0.41 0.48 ++++++++++++++++++*+ # peak 364 # SUP 3.05 Upper HB2 GLU- 18 - QG2 VAL 94 3.51 8 0.07 0.15 + + * + +++ + # peak 392 # SUP 2.96 Upper HB ILE 68 - HA VAL 73 4.32 14 0.17 0.32 ++++ ++ + ++*+ + ++ # peak 396 # SUP 3.63 Upper QG2 ILE 48 - HB3 SER 49 3.45 15 0.17 0.36 *++++ ++++++++ ++ # peak 425 # SUP 4.17 Upper QG2 VAL 13 - HN ASN 15 3.88 19 0.16 0.22 ++++ ++++++++++++++* # peak 520 # SUP 2.82 Upper HD3 LYS+ 20 - HA ILE 29 4.01 18 0.25 0.61 +++++++++ ++ ++++*++ # peak 574 # SUP 0.47 Upper QB ALA 103 - HD2 PRO 104 3.67 19 0.22 0.25 ++++++*+++++++++ +++ # peak 725 # SUP 3.08 Upper HA PRO 52 - HA ARG+ 53 3.89 20 0.60 0.64 +++++++++++++++*++++ # peak 932 # SUP 2.07 Upper QG2 ILE 48 - HA LYS+ 60 3.84 15 0.14 0.25 +++++ ++*++ + +++ + # peak 952 # SUP 1.50 Upper HA GLU- 12 - HN ASN 15 3.14 10 0.09 0.20 +++ * +++ + + + # peak 1007 # SUP 1.62 Upper HA GLU- 18 - QG2 VAL 87 3.95 8 0.08 0.23 * + + +++++ # peak 1054 # SUP 1.53 Upper HZ3 TRP 51 - QD1 ILE 101 4.44 6 0.07 0.19 +++ +* + # peak 1261 # SUP 1.21 Upper HA1 GLY 30 - HA PRO 31 4.34 15 0.24 0.43 +* ++ + +++++ +++++ # peak 1455 # SUP 2.96 Upper HE3 LYS+ 20 - HB2 PHE 21 4.33 7 0.08 0.19 +++ ++ + * # peak 1757 # SUP 3.21 Upper HN GLU- 50 - HG3 GLU- 50 4.23 6 0.05 0.17 + + * ++ + # peak 1828 # SUP 4.21 Upper HB3 LYS+ 60 - QG2 THR 61 3.92 8 0.08 0.21 + + + ++++ * # peak 1919 # SUP 2.97 Upper HN GLN 102 - HG3 GLN 102 4.42 7 0.06 0.18 *+ + + + + + # peak 1937 # SUP 4.37 Upper HB VAL 13 - HN ASN 15 3.87 6 0.06 0.13 ++++ + * # peak 1998 # SUP 2.31 Upper HB3 HIS+ 14 - HA ASN 15 3.96 20 0.19 0.25 ++++++*+++++++++++++ # peak 2177 # SUP 1.46 Upper HA LYS+ 60 - HD3 LYS+ 60 3.82 6 0.08 0.30 + + + ++ * # peak 2445 # SUP 3.75 Upper HA PRO 52 - HG3 ARG+ 53 4.38 17 0.17 0.29 +++++ ++++++ ++*+++ # peak 2534 # SUP 3.50 Upper HG LEU 17 - HA ASP- 36 4.24 9 0.09 0.16 ++ ++++ * ++ # peak 2617 # SUP 1.50 Upper QD1 LEU 67 - HB ILE 68 3.62 8 0.08 0.19 +++ + * +++ # peak 2675 # SUP 3.84 Upper QD2 LEU 23 - HN ILE 29 4.20 8 0.08 0.27 ++*+ + + ++ # peak 2865 # SUP 1.27 Upper HB3 ARG+ 22 - QG2 VAL 99 4.19 14 0.16 0.33 + ++++++*+ + ++ + + # peak 2996 # SUP 4.01 Upper QG1 VAL 99 - QG2 ILE 101 3.35 18 0.28 0.62 *+ +++++++ +++++++++ # peak 3020 # SUP 1.08 Upper QD2 LEU 23 - HZ2 TRP 51 4.67 13 0.13 0.33 + *++++++ ++++ + # peak 3399 # SUP 3.46 Upper HA1 GLY 30 - HG2 LYS+ 32 4.98 6 0.06 0.30 + + ++ * + # peak 3457 # SUP 0.99 Upper HZ2 TRP 51 - HG3 ARG+ 53 4.64 20 0.31 0.42 ++++++++++++++++*+++ # peak 3494 # SUP 1.17 Upper HA ASN 15 - HB2 GLU- 18 4.81 13 0.11 0.18 ++ ++ + ++*++ +++ # peak 3517 # SUP 2.64 Upper HA ILE 100 - HB ILE 101 4.91 13 0.14 0.27 + ++++ + +*++++ + # peak 3657 # SUP 4.11 Upper HB2 PHE 21 - HN MET 97 4.81 15 0.18 0.30 +++ ++++++++ +*+ + # peak 3682 # SUP 1.53 Upper HB3 LYS+ 20 - HD3 PRO 31 4.49 14 0.20 0.41 ++++++++* ++ ++ + # peak 3768 # SUP 2.20 Upper HB3 SER 49 - QD1 ILE 100 4.80 6 0.09 0.23 + + * + ++ # peak 3783 # SUP 2.01 Upper HN VAL 99 - QD1 ILE 100 5.21 13 0.18 0.37 ++ ++ ++ + ++ ++*+ # peak 3785 # SUP 4.46 Upper HB3 LYS+ 20 - QG2 VAL 94 3.52 8 0.09 0.44 + + ++ * ++ + # peak 3853 # SUP 0.75 Upper HN TRP 51 - HE3 TRP 51 4.51 16 0.30 0.50 ++++++ ++*++ ++ +++ # peak 355 # SUP 3.99 Upper QG2 VAL 40 - HN LEU 74 4.26 10 0.11 0.24 + + +* ++++++ # peak 31 # SUP 2.39 Upper HA SER 69 - HN LEU 74 5.48 19 0.16 0.27 +*+++++++++++++++++ # peak 37 # SUP 1.50 Upper HN MET 97 - HA HIS+ 98 4.64 20 0.39 0.47 +++++++*++++++++++++ # peak 71 # SUP 1.22 Upper HB3 GLU- 18 - HN VAL 94 4.29 12 0.13 0.28 ++ +* ++ ++ ++++ # peak 510 # SUP 2.90 Upper HN LYS+ 32 - HA ALA 33 4.35 20 0.32 0.41 ++++++++++++*+++++++ # peak 526 # SUP 1.24 Upper HA LYS+ 20 - HN LYS+ 32 5.10 10 0.09 0.24 ++++ * + ++ + + # peak 530 # SUP 1.15 Upper HB ILE 48 - HN GLU- 50 4.58 12 0.12 0.27 + +++*+ +++++ + # peak 727 # SUP 1.14 Upper HN SER 41 - HA ALA 42 4.97 11 0.13 0.34 + + ++ ++++*+ + # peak 934 # SUP 2.31 Upper HN LYS+ 60 - HN THR 61 4.08 20 0.32 0.39 ++++++++++++++++*+++ # peak 1036 # SUP 4.05 Upper HE1 TRP 51 - HN GLY 58 5.40 7 0.08 0.26 + ++ + * ++ # peak 1066 # SUP 0.98 51 violated distance constraints. 0 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 1.63 +/- 0.74 A (0.95..4.10 A) Average heavy atom RMSD to mean : 2.12 +/- 0.75 A (1.45..4.75 A)