Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 6.84 49 12.1 0.52 10 12.4 0.38 4 85.7 11.26 2 7.41 37 11.3 0.66 15 14.3 0.37 3 86.6 7.12 3 7.44 40 12.2 0.61 11 12.9 0.35 5 93.1 7.67 4 7.60 36 11.3 0.79 14 13.3 0.33 5 106.2 9.06 5 7.66 42 12.5 0.63 10 13.5 0.44 4 100.1 8.39 6 8.16 42 12.9 0.78 10 13.7 0.36 5 91.7 8.98 7 8.21 39 11.6 0.83 15 12.9 0.42 8 93.2 13.16 8 8.22 49 14.1 0.74 9 12.9 0.27 6 110.3 11.13 9 8.24 49 14.8 0.96 6 12.3 0.35 7 109.4 10.01 10 8.28 44 13.5 0.86 12 14.0 0.28 1 51.5 13.10 11 8.42 51 14.5 0.57 14 13.5 0.39 3 99.7 9.38 12 8.47 43 13.6 0.79 8 13.1 0.36 6 95.4 8.97 13 8.49 43 12.3 0.93 16 14.0 0.34 3 81.0 14.55 14 8.58 45 13.9 0.76 15 12.7 0.29 10 107.6 13.61 15 8.63 50 13.5 1.05 10 12.1 0.37 10 127.8 11.30 16 8.64 37 12.3 0.66 11 13.4 0.34 6 88.4 9.79 17 8.69 42 13.6 0.79 10 13.5 0.41 2 62.6 9.70 18 8.70 44 12.9 0.74 13 14.7 0.34 6 112.3 10.86 19 8.89 56 16.2 0.80 10 13.6 0.45 5 103.2 12.91 20 8.90 40 13.6 0.67 10 13.5 0.45 5 102.0 8.81 Ave 8.22 44 13.1 0.76 11 13.3 0.36 5 95.4 10.49 +/- 0.54 5 1.2 0.13 3 0.6 0.05 2 16.8 2.04 Min 6.84 36 11.3 0.52 6 12.1 0.27 1 51.5 7.12 Max 8.90 56 16.2 1.05 16 14.7 0.45 10 127.8 14.55 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 HN ASP- 36 - HB3 ARG+ 78 4.51 12 0.13 0.30 + ++++ +++ +++* # peak 93 # SUP 1.46 Upper HN ASP- 36 - HD2 LYS+ 77 5.21 11 0.12 0.39 ++++ ++ * + + ++ # peak 94 # SUP 1.74 HN ASP- 36 - HB3 LEU 79 # SUP 0.50 Upper HN ASP- 36 - HB3 PRO 37 4.81 15 0.16 0.38 + ++ +++ +*+++++++ # peak 95 # SUP 3.43 Upper HA LEU 54 - HN ALA 96 5.12 6 0.08 0.33 *+ ++ + + # peak 129 # SUP 1.46 HA ALA 55 - HN ALA 96 # SUP 0.66 Upper HN PHE 60 - HB ILE 61 4.86 19 0.38 0.79 +++++++++ +*++++++++ # peak 325 # SUP 5.48 HG3 PRO 46 - HN PHE 60 # SUP 1.02 Upper HA HIS 51 - HN PHE 60 5.50 7 0.11 0.60 + + ++ ++ * # peak 328 # SUP 0.79 Upper HN HIS 75 - HB3 LYS+ 76 4.05 6 0.06 0.22 + *+ + + + # peak 519 # SUP 6.79 HN HIS 75 - HB2 ARG+ 78 # SUP 2.85 HN HIS 75 - HB3 LYS+ 77 # SUP 3.76 Upper HN HIS 75 - HG2 ARG+ 78 5.46 9 0.10 0.33 + +++ ++*+ + # peak 530 # SUP 1.73 HN HIS 75 - HG2 LYS+ 77 # SUP 2.75 Upper HG LEU 79 - HN LYS+ 80 4.98 8 0.12 0.49 ++* + + + + + # peak 550 # SUP 7.69 Upper HG3 ARG+ 78 - HN LYS+ 80 4.33 17 0.33 0.86 +++++++ *++++ +++++ # peak 551 # SUP 3.61 HG3 PRO 43 - HN LYS+ 80 # SUP 0.75 Upper HG3 ARG+ 78 - HN LEU 79 4.69 10 0.11 0.32 + ++ + ++ * +++ # peak 582 # SUP 7.82 Upper HN LEU 79 - HG LEU 79 4.19 15 0.21 0.35 +++ ++++* +++++ ++ # peak 585 # SUP 7.86 Upper HN ARG+ 52 - HB2 LEU 79 4.73 9 0.11 0.38 +++ *++ ++ + # peak 739 # SUP 6.72 Upper HB3 PHE 41 - HN ARG+ 52 5.49 13 0.13 0.30 ++++ + ++++* +++ # peak 745 # SUP 1.78 HB2 PHE 41 - HN ARG+ 52 # SUP 0.61 Upper HN CYS 53 - HB2 LEU 79 4.67 13 0.21 0.66 ++ ++ ++ ++ +++ + * # peak 755 # SUP 5.53 Upper HN ARG+ 78 - HG3 ARG+ 78 4.23 6 0.05 0.24 + +* + + + # peak 767 # SUP 7.84 Upper HB3 LEU 54 - HN ARG+ 78 4.02 14 0.17 0.39 + ++ ++*+ ++++ + ++ # peak 774 # SUP 0.43 Upper HB3 ASP- 42 - HN LEU 45 5.50 7 0.09 0.41 + + + + + +* # peak 791 # SUP 4.23 Upper HN ASP- 44 - HG LEU 45 5.33 6 0.08 0.33 ++ ++* + # peak 844 # SUP 3.78 Upper HN GLY 49 - QE TYR 59 5.50 9 0.11 0.41 ++ ++ + + *++ # peak 873 # SUP 1.75 Upper HN ALA 95 - HA ALA 96 4.63 15 0.21 0.36 + ++++++ * +++++++ # peak 970 # SUP 1.00 Upper HB THR 64 - HD22 ASN 65 5.50 6 0.06 0.20 +++ +* + # peak 1054 # SUP 5.15 Upper QG2 ILE 61 - HD22 ASN 65 5.50 9 0.09 0.24 *+ ++ +++ ++ # peak 1059 # SUP 4.10 HD22 ASN 65 - HB2 LEU 66 # SUP 4.44 Upper HB3 PRO 37 - HA GLU- 40 4.30 6 0.10 0.47 + + *++ + # peak 276 # SUP 0.75 Upper HA GLU- 40 - HG3 LYS+ 80 4.46 6 0.09 0.38 ++ + + *+ # peak 279 # SUP 1.96 HA GLU- 40 - HD2 LYS+ 80 # SUP 1.84 HA GLU- 40 - HG2 LYS+ 80 # SUP 1.87 Upper HG3 PRO 37 - HD3 PRO 43 3.45 10 0.11 0.35 ++ +++ *+ + + + # peak 410 # SUP 2.35 HD3 PRO 43 - HB2 LYS+ 80 # SUP 0.75 Upper HA SER 72 - HB3 LYS+ 73 3.65 19 0.36 0.51 +++++++++ *+++++++++ # peak 638 # SUP 3.17 HB3 SER 72 - HB3 LYS+ 73 # SUP 3.47 HB3 SER 72 - HB3 LYS+ 76 # SUP 1.76 Upper HB3 GLU- 91 - HA ALA 92 4.09 6 0.08 0.19 + ++* + + # peak 683 # SUP 2.07 HA GLN 89 - HB3 GLU- 90 # SUP 1.92 Upper HD3 LYS+ 76 - HD2 LYS+ 77 3.98 7 0.08 0.32 + + ++ * + + # peak 715 # SUP 3.34 HG3 LYS+ 76 - HD2 LYS+ 77 # SUP 3.77 Upper HA GLU- 40 - HD3 LYS+ 80 4.75 13 0.18 0.50 + + ++ ++++* ++ ++ # peak 727 # SUP 1.84 Upper HA LYS+ 80 - HD3 LYS+ 80 4.51 11 0.17 0.80 + + ++++ ++ ++ * # peak 729 # SUP 5.29 Upper HA PHE 41 - HG3 PRO 43 3.69 13 0.16 0.41 + + + +++ ++*+ + ++ # peak 760 # SUP 1.46 Upper HA PHE 70 - QE PHE 70 4.16 20 0.69 1.05 ++++++++++++++*+++++ # peak 1512 # SUP 5.71 Upper HN GLU- 40 - HB2 PHE 41 5.21 7 0.12 0.74 + + *+ + + + # peak 1618 # SUP 1.85 HN GLU- 40 - HB3 PHE 41 # SUP 2.20 Upper HA PHE 41 - HB3 ASP- 42 5.50 8 0.09 0.23 +++ + * + + + # peak 1711 # SUP 5.48 Upper HB2 ASP- 42 - HN LEU 45 5.50 13 0.20 0.56 + ++ + + +++ + +++ * # peak 1875 # SUP 5.09 Upper HA HIS 51 - HG LEU 66 4.65 13 0.15 0.57 + ++++ +*+ +++ ++ # peak 1897 # SUP 2.23 Upper HA ARG+ 58 - HG LEU 79 5.07 11 0.20 0.60 + * ++ +++ ++ ++ # peak 1918 # SUP 2.15 Upper HN TYR 59 - HG LEU 79 5.39 14 0.23 0.61 + ++ + ++ +++++++ * # peak 1920 # SUP 4.36 Upper HD2 ARG+ 58 - HG LEU 79 4.96 10 0.17 0.56 ++ + ++ ++ ++ * # peak 1952 # SUP 1.92 HB2 TYR 59 - HG LEU 79 # SUP 1.37 HB2 CYS 53 - HG LEU 79 # SUP 0.22 Upper HA SER 63 - HB3 LEU 66 4.51 9 0.11 0.33 + ++ ++ ++ + * # peak 1965 # SUP 3.92 HA SER 63 - HB3 LYS+ 67 # SUP 1.99 Upper HB3 ASP- 42 - QD2 LEU 45 5.08 14 0.21 0.83 +++ +*+++ +++ +++ # peak 1995 # SUP 4.97 Upper HB2 ASP- 42 - QD2 LEU 45 4.62 13 0.23 0.62 +++ ++++ ++* ++ + # peak 1996 # SUP 5.91 QD2 LEU 45 - HB3 TYR 59 # SUP 2.90 Upper QD1 LEU 45 - QE TYR 59 5.50 7 0.06 0.24 + + +++ + * # peak 2002 # SUP 1.76 Upper HA LYS+ 76 - QD2 LEU 79 4.82 11 0.16 0.51 + + +++ +++++ * # peak 2110 # SUP 2.25 Upper HN TYR 59 - QD1 LEU 79 5.50 8 0.09 0.28 ++ + +*+++ # peak 2202 # SUP 2.31 Upper HB3 LEU 54 - HE1 HIS 75 5.09 9 0.13 0.34 + + ++ * ++ ++ # peak 54 # SUP 0.61 HE1 HIS 75 - HB2 ARG+ 78 # SUP 0.51 Upper QD TYR 59 - HB2 LEU 79 4.76 19 0.46 0.78 +++ +*++++++++++++++ # peak 91 # SUP 2.00 Upper QD PHE 60 - QD1 LEU 66 4.23 6 0.09 0.37 ++ * + + + # peak 113 # SUP 6.91 Upper QD PHE 60 - HN ASN 65 5.02 8 0.09 0.30 ++++++ + * # peak 116 # SUP 3.42 Upper QE PHE 60 - HG LEU 66 4.82 6 0.06 0.26 + *++ + + # peak 157 # SUP 4.07 Upper HN LEU 66 - QE PHE 70 4.55 20 0.39 0.79 ++++++++++++++++*+++ # peak 166 # SUP 3.07 Upper HA LYS+ 67 - QE PHE 70 3.64 19 0.38 0.66 +++++++++++++++*+++ # peak 170 # SUP 6.88 HA PHE 70 - QE PHE 70 # SUP 5.71 Upper HA2 GLY 49 - QE TYR 59 4.86 14 0.20 0.54 ++ ++++ ++*+++ ++ # peak 220 # SUP 3.23 Angle PHI TYR 59 206.00 254.00 13 7.45 14.55 + + + ++ +*++++ ++ Angle PHI THR 64 280.00 300.00 12 5.82 10.50 +++ +++* ++ + + + Angle PSI THR 64 309.00 329.00 10 4.71 9.34 + + +++ + + * + + Angle PSI ASN 65 309.00 335.00 6 3.91 8.59 + +++ + * Angle PSI LEU 66 307.00 327.00 6 2.75 7.22 *+ ++ ++ Angle PSI ARG+ 78 312.00 332.00 6 3.53 8.98 + * + + + + Angle PHI LEU 79 285.00 305.00 9 3.60 7.67 * ++ + + +++ + 54 violated distance constraints. 7 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.76 +/- 0.20 A (0.50..1.44 A) Average heavy atom RMSD to mean : 1.36 +/- 0.18 A (1.06..1.97 A)