Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 5.97 34 11.3 1.28 3 6.6 0.26 4 59.8 6.85 2 6.46 41 12.5 1.33 3 7.7 0.27 4 68.9 7.10 3 6.64 40 12.8 1.32 2 7.2 0.21 3 55.4 7.93 4 6.69 40 12.8 1.31 2 8.1 0.23 6 83.3 6.35 5 6.86 33 11.6 1.37 4 8.1 0.23 2 78.3 6.20 6 6.92 42 13.3 1.38 4 7.5 0.27 1 56.5 5.56 7 7.02 38 13.2 1.34 1 7.5 0.21 4 77.4 6.53 8 7.03 40 13.3 1.31 4 8.1 0.26 3 67.7 6.46 9 7.04 37 12.5 1.40 5 9.0 0.26 5 66.0 8.50 10 7.10 43 13.3 1.36 2 8.3 0.23 2 87.7 6.31 11 7.14 45 13.6 1.35 2 8.2 0.21 7 87.2 8.58 12 7.16 43 13.3 1.38 1 9.1 0.24 4 64.7 8.99 13 7.18 47 14.6 1.35 4 8.4 0.35 2 61.2 6.60 14 7.38 45 14.0 1.27 2 8.9 0.24 2 88.5 7.20 15 7.38 41 13.6 1.31 2 8.0 0.21 5 103.5 16.98 16 7.39 39 13.0 1.43 6 8.2 0.25 6 93.7 10.96 17 7.52 48 14.1 1.30 3 9.3 0.41 5 84.9 7.41 18 7.53 42 14.0 1.31 3 8.2 0.23 4 88.9 8.50 19 7.57 42 13.4 1.31 5 8.8 0.41 4 75.7 6.97 20 7.58 42 14.9 1.31 1 7.8 0.34 4 70.8 7.47 Ave 7.08 41 13.2 1.34 3 8.2 0.27 4 76.0 7.87 +/- 0.40 4 0.9 0.04 1 0.6 0.06 2 13.1 2.41 Min 5.97 33 11.3 1.27 1 6.6 0.21 1 55.4 5.56 Max 7.58 48 14.9 1.43 6 9.3 0.41 7 103.5 16.98 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 QB ALA 92 - HN ALA 96 3.65 10 0.09 0.23 +++ + * + ++++ # peak 123 # SUP 1.94 Upper HN LYS+ 73 - HB3 LYS+ 77 5.09 20 0.41 0.56 +++++*++++++++++++++ # peak 407 # SUP 0.02 Upper HG2 LYS+ 77 - HN LEU 79 4.18 20 0.27 0.46 ++++++++++++++++*+++ # peak 578 # SUP 2.84 Upper HN LEU 79 - HG2 LYS+ 80 4.34 13 0.11 0.23 ++++ ++ +++*+ ++ # peak 588 # SUP 5.00 Upper HB2 SER 72 - HN LYS+ 76 5.50 6 0.13 0.47 + + + +*+ # peak 619 # SUP 3.15 Upper HN ARG+ 71 - HB2 SER 72 5.16 20 0.23 0.32 +++++++++++++++++*++ # peak 646 # SUP 3.54 Upper HG LEU 54 - HN SER 83 4.71 11 0.14 0.41 +++++ ++ ++*+ # peak 667 # SUP 0.99 Upper HB2 LEU 45 - HN GLY 48 5.50 6 0.07 0.29 + + + ++* # peak 698 # SUP 4.31 Upper HA PRO 43 - HN LEU 45 5.30 8 0.12 0.38 + ++ + + +* + # peak 789 # SUP 2.28 Upper HN VAL 84 - HN GLU- 85 4.45 7 0.07 0.22 ++ + + *++ # peak 901 # SUP 3.93 Upper QG2 ILE 61 - HD22 ASN 65 4.12 6 0.08 0.16 +++ + * + # peak 1059 # SUP 4.09 Upper HB3 LEU 45 - HN GLY 48 5.50 8 0.09 0.26 + + +* ++ ++ # peak 1478 # SUP 4.09 Upper HA GLN 81 - HA VAL 84 4.05 6 0.09 0.44 +*+ ++ + # peak 108 # SUP 1.33 Upper HB3 PRO 37 - HD2 PRO 43 4.23 12 0.15 0.38 ++ ++ ++++++ * + # peak 398 # SUP 1.95 Upper HG3 PRO 37 - HD3 PRO 43 3.43 7 0.05 0.16 + + + + + +* # peak 410 # SUP 2.73 Upper HB3 GLU- 93 - HG2 GLU- 93 2.43 12 0.12 0.27 +++ + + * +++ +++ # peak 570 # SUP 3.41 Upper HG3 PRO 43 - HB2 LYS+ 80 2.73 6 0.08 0.23 + +++ * + # peak 637 # SUP 1.94 Upper HB3 SER 72 - HB3 LYS+ 73 3.63 20 0.40 0.55 +++++++++++++++++++* # peak 638 # SUP 2.85 Upper HB3 GLU- 91 - HA ALA 92 4.07 18 0.16 0.27 ++ ++++++++*++ +++++ # peak 683 # SUP 2.07 Upper HB3 GLU- 90 - HG2 GLU- 93 3.02 7 0.09 0.23 + * + + ++ + # peak 702 # SUP 0.99 Upper HD2 PRO 37 - HG3 PRO 43 3.37 18 0.20 0.34 ++ +++++++*++++++++ # peak 762 # SUP 1.75 Upper HA ARG+ 52 - HD2 ARG+ 52 5.30 8 0.06 0.20 + + + + *+ + + # peak 1216 # SUP 5.69 Upper HG LEU 45 - QD2 LEU 50 4.42 14 0.16 0.48 ++++ +++ +++ + + +* # peak 1260 # SUP 3.00 Upper HG LEU 45 - QD1 LEU 50 4.24 13 0.13 0.45 + +++++++++ ++* # peak 1341 # SUP 3.00 Upper HA PHE 70 - QE PHE 70 4.13 20 0.66 0.76 ++++++*+++++++++++++ # peak 1512 # SUP 5.36 Upper HG LEU 66 - HA LYS+ 67 4.85 13 0.15 0.35 ++*+ ++++++ ++ + # peak 1647 # SUP 7.31 Upper HG LEU 54 - HA LEU 82 4.00 13 0.15 0.33 ++++++++* +++ + # peak 1682 # SUP 3.14 Upper HB3 PRO 46 - HB3 TYR 59 5.50 8 0.12 0.53 + *++ + + ++ # peak 1770 # SUP 2.00 Upper HD2 ARG+ 58 - HB3 TYR 59 3.89 20 0.32 0.53 ++++++++++++*+++++++ # peak 1773 # SUP 5.80 Upper HA THR 68 - HB3 HIS 69 4.26 20 1.34 1.43 +++++++++++++++*++++ # peak 1892 # SUP 4.29 Upper HA HIS 51 - HG LEU 66 4.62 12 0.12 0.30 ++ ++ + + + *++++ # peak 1897 # SUP 2.11 Upper HN ASP- 44 - HG LEU 79 5.36 7 0.07 0.17 + + ++ +* + # peak 1920 # SUP 1.42 Upper HB2 HIS 69 - HZ PHE 70 5.50 20 0.33 0.41 +++++++++++++++++*++ # peak 1945 # SUP 3.43 Upper QD2 LEU 45 - HA2 GLY 49 5.15 14 0.24 0.51 ++++*+ ++++ + ++ + # peak 1998 # SUP 1.68 Upper QD2 LEU 45 - QE TYR 59 5.18 11 0.12 0.30 + ++ ++ +* ++ ++ # peak 2003 # SUP 0.75 Upper HN ALA 55 - HB3 CYS 56 4.73 7 0.08 0.22 + + + +* ++ # peak 2010 # SUP 4.14 Upper HB THR 68 - HN PHE 70 4.41 20 0.45 0.61 ++++++++++++++*+++++ # peak 2036 # SUP 2.94 Upper HA2 GLY 48 - HN LEU 50 5.50 17 0.32 0.57 ++*+++++++ +++++++ # peak 2085 # SUP 2.72 Upper HA LYS+ 73 - HG2 LYS+ 77 4.81 15 0.15 0.30 ++++++ ++* + ++ +++ # peak 2187 # SUP 2.22 Upper HB2 CYS 53 - QD PHE 70 5.50 6 0.05 0.30 + + * + + + # peak 2248 # SUP 4.00 Upper HE3 LYS+ 76 - HG2 LYS+ 77 4.72 8 0.17 0.60 + + + +*+++ # peak 2262 # SUP 3.53 Upper HB3 LEU 54 - QB ALA 55 5.15 12 0.16 0.40 +++ ++++ ++ +* + # peak 2279 # SUP 5.01 Upper HD3 ARG+ 58 - QD TYR 59 5.28 7 0.07 0.28 + + +++ * + # peak 87 # SUP 5.15 Upper HD2 ARG+ 58 - QD TYR 59 3.79 19 0.42 0.67 ++++++ ++*++++++++++ # peak 88 # SUP 6.02 Upper QD1 LEU 45 - QD TYR 59 4.76 12 0.17 0.43 + ++ ++ ++ ++++ * # peak 93 # SUP 2.31 Upper HB3 CYS 53 - QD PHE 70 5.04 6 0.07 0.27 +* + ++ + # peak 136 # SUP 2.96 Upper QE PHE 60 - HN LEU 66 4.47 13 0.14 0.36 ++ ++ ++++ *++++ # peak 148 # SUP 3.19 Upper HD3 ARG+ 58 - QE PHE 60 5.50 6 0.07 0.31 + + + *+ + # peak 155 # SUP 2.52 Upper QE PHE 60 - HG LEU 66 4.63 12 0.12 0.25 * ++ + + +++ + +++ # peak 157 # SUP 3.54 Upper HN LEU 66 - QE PHE 70 4.38 20 0.35 0.48 +++++++++++++*++++++ # peak 166 # SUP 2.56 Upper QE PHE 60 - HZ PHE 70 5.50 9 0.10 0.24 + + + + ++++* # peak 174 # SUP 1.50 Upper HB3 LEU 50 - QE TYR 59 5.22 6 0.06 0.49 + + + ++* # peak 225 # SUP 3.41 Upper QD1 LEU 45 - QE TYR 59 4.36 9 0.09 0.39 + ++ + + * ++ + # peak 228 # SUP 2.00 Angle PHI PHE 70 266.00 302.00 14 5.39 7.83 + ++ +++++ +* ++++ Angle PHI HIS 75 286.00 306.00 17 6.73 10.96 +++++++ +++++ +* +++ Angle PSI ARG+ 78 312.00 332.00 16 5.79 10.76 +++++ +++ +++ +*+ ++ 53 violated distance constraints. 3 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.72 +/- 0.13 A (0.46..0.96 A) Average heavy atom RMSD to mean : 1.41 +/- 0.16 A (1.04..1.78 A)