Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 3.75 30 9.7 0.86 1 4.7 0.22 1 48.7 6.56 2 4.14 37 11.1 0.86 0 5.2 0.18 1 69.8 5.33 3 4.14 27 10.2 0.86 0 5.6 0.20 1 53.9 5.98 4 4.19 34 10.7 0.86 2 5.2 0.21 1 56.8 6.56 5 5.03 34 11.6 0.86 1 5.3 0.23 3 82.9 6.11 6 4.36 34 10.5 0.86 3 5.8 0.28 1 56.1 5.43 7 4.45 40 11.7 0.86 1 5.6 0.20 1 60.4 6.50 8 4.46 36 11.4 0.86 1 5.4 0.22 2 67.8 7.28 9 4.47 33 10.9 0.86 0 5.0 0.19 1 56.5 6.11 10 4.49 38 11.7 0.86 1 6.8 0.24 2 66.1 5.79 11 4.56 33 10.4 0.87 2 6.3 0.29 2 69.4 6.24 12 4.62 42 11.9 0.86 1 6.2 0.22 2 63.5 7.06 13 4.62 34 11.5 0.88 2 6.0 0.22 0 56.1 4.96 14 4.63 33 11.5 0.86 0 6.1 0.19 2 60.6 5.79 15 4.69 33 11.5 0.85 1 5.6 0.23 2 57.7 7.52 16 4.72 43 12.5 0.85 2 5.8 0.24 2 78.5 7.62 17 4.72 41 12.0 0.86 1 6.7 0.23 0 50.1 4.59 18 4.73 37 12.3 0.86 2 5.7 0.26 0 75.7 4.24 19 4.74 34 11.2 0.86 1 5.9 0.25 1 64.8 6.47 20 4.82 38 11.3 0.88 2 5.6 0.23 3 56.4 7.85 Ave 4.52 36 11.3 0.86 1 5.7 0.23 1 62.6 6.20 +/- 0.28 4 0.7 0.01 1 0.5 0.03 1 9.0 0.96 Min 3.75 27 9.7 0.85 0 4.7 0.18 0 48.7 4.24 Max 5.03 43 12.5 0.88 3 6.8 0.29 3 82.9 7.85 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 QD1 LEU 67 - QD1 LEU 74 3.60 6 0.09 0.31 + + + * ++ # peak 150 # SUP 4.74 Upper QG2 VAL 94 - HN THR 95 3.82 15 0.15 0.45 ++ ++ + +++++ ++++* # peak 159 # SUP 4.40 Upper QG2 VAL 40 - QD1 LEU 43 3.36 8 0.09 0.24 * ++ + ++++ # peak 260 # SUP 4.08 Upper HB3 SER 49 - HN GLU- 50 3.90 20 0.38 0.43 +++++*++++++++++++++ # peak 364 # SUP 2.37 Upper HA VAL 13 - HN ASN 15 4.01 14 0.15 0.24 ++++++ + +*+ ++++ # peak 366 # SUP 1.82 Upper HB2 GLU- 18 - QG2 VAL 94 3.46 15 0.16 0.29 ++++ ++*++++++ ++ # peak 392 # SUP 4.34 Upper HA PRO 59 - HN LYS+ 60 3.35 12 0.11 0.19 + ++ + ++++*++ + # peak 546 # SUP 1.67 Upper HB2 GLN 16 - QB ALA 33 4.18 8 0.08 0.19 + + *+ + + ++ # peak 572 # SUP 0.75 Upper HB3 ASP- 28 - QG2 ILE 29 4.02 20 0.43 0.59 +++++++++++++++++++* # peak 865 # SUP 3.83 Upper HA PRO 52 - HA ARG+ 53 3.83 20 0.72 0.74 +++*++++++++++++++++ # peak 932 # SUP 1.60 Upper HA GLU- 75 - HG3 GLU- 75 3.31 9 0.10 0.26 + + * ++ + + + + # peak 991 # SUP 1.64 Upper HA GLU- 45 - QD1 ILE 48 3.53 15 0.14 0.26 + +++*+ +++ ++++++ # peak 1145 # SUP 3.61 Upper HA1 GLY 30 - HA PRO 31 4.27 20 0.37 0.50 +++++++++++++++++++* # peak 1455 # SUP 2.97 Upper HA1 GLY 58 - HB2 PRO 59 4.12 20 0.86 0.88 +++++++++++++++++++* # peak 1469 # SUP 2.00 Upper HE2 LYS+ 20 - QG2 VAL 94 4.24 15 0.18 0.34 + * ++ ++ +++++++++ # peak 1670 # SUP 0.61 Upper HB3 GLN 16 - HB2 LEU 17 2.95 15 0.13 0.19 + ++++ ++++ ++++ *+ # peak 2146 # SUP 3.30 Upper HB3 HIS+ 14 - HA ASN 15 3.90 18 0.16 0.28 +++++++++*+ +++ ++++ # peak 2177 # SUP 1.46 Upper HB3 GLU- 45 - HB2 GLU- 50 3.32 10 0.10 0.15 + ++ + + + +*+ + # peak 2325 # SUP 1.66 Upper HA VAL 47 - HB3 TRP 51 3.19 8 0.09 0.16 + ++ *+ ++ + # peak 2435 # SUP 0.24 Upper QD1 LEU 67 - HN ILE 68 4.33 7 0.06 0.19 * + +++ + + # peak 2651 # SUP 4.32 Upper HB3 LEU 67 - QD2 LEU 74 3.71 7 0.08 0.21 + * + + ++ + # peak 2677 # SUP 2.45 Upper QG2 VAL 40 - HG LEU 43 3.78 11 0.09 0.21 +*+ ++ + ++++ + # peak 2682 # SUP 3.53 Upper QD1 LEU 23 - HZ2 TRP 51 5.32 6 0.05 0.15 *++ + + + # peak 3380 # SUP 3.25 Upper HA1 GLY 30 - HG3 LYS+ 32 5.18 7 0.06 0.22 + + + ++ * + # peak 3456 # SUP 0.99 Upper HA1 GLY 30 - HG2 LYS+ 32 4.91 7 0.08 0.30 + + + ++ * + # peak 3457 # SUP 0.99 Upper HA ASN 15 - HB2 GLU- 18 4.74 18 0.14 0.21 + +++++++*+++++++ ++ # peak 3517 # SUP 2.48 Upper HA SER 49 - HB2 GLU- 50 4.91 20 0.14 0.19 +++++++++*++++++++++ # peak 3561 # SUP 2.94 Upper HB3 LYS+ 20 - HD3 PRO 31 4.42 19 0.28 0.49 +++++++ ++++++++++*+ # peak 3768 # SUP 2.24 Upper HB3 ASP- 28 - QD1 ILE 29 4.79 20 0.30 0.54 +++++++++++++++++*++ # peak 3799 # SUP 3.59 Upper HE3 LYS+ 20 - QD1 ILE 29 4.80 16 0.20 0.38 ++ + *++++++++ ++++ # peak 3800 # SUP 2.10 Upper QD1 ILE 29 - HN TRP 51 4.89 6 0.06 0.23 *++ + + + # peak 3801 # SUP 2.49 Upper QG2 THR 46 - HN SER 49 4.95 12 0.11 0.17 + + +++* + ++++ + # peak 3840 # SUP 0.98 Upper QG2 THR 46 - HB2 GLU- 50 3.85 19 0.15 0.23 ++++++++++++++ +++*+ # peak 3846 # SUP 3.39 Upper HN TRP 51 - HE3 TRP 51 4.28 20 0.52 0.80 ++++++++++++++*+++++ # peak 355 # SUP 4.06 Upper HN MET 97 - HA HIS+ 98 4.79 14 0.14 0.21 +++ * +++++++++ + # peak 71 # SUP 1.22 Upper HB3 LYS+ 20 - HN VAL 94 4.73 19 0.29 0.48 ++*++++++++++++++++ # peak 506 # SUP 0.75 Upper HN LYS+ 32 - HA ALA 33 4.50 20 0.22 0.37 +++++++++++++++++*++ # peak 526 # SUP 1.27 Upper HN SER 41 - HA ALA 42 5.14 9 0.09 0.19 ++ * + + + ++ + # peak 934 # SUP 2.31 Angle PSI ASP- 28 127.00 157.00 8 4.88 7.28 + + +* ++ + + Angle PSI TRP 51 110.00 138.00 11 4.81 6.56 *+ +++ ++ ++ + + 38 violated distance constraints. 2 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 1.31 +/- 0.32 A (0.84..1.98 A) Average heavy atom RMSD to mean : 1.75 +/- 0.32 A (1.23..2.46 A)