Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 10.12 38 13.3 0.92 7 10.5 0.30 11 134.2 14.98 2 10.29 45 15.1 0.89 5 10.8 0.35 10 137.2 13.07 3 10.95 46 15.3 0.92 7 10.6 0.36 15 201.1 15.41 4 11.02 38 14.5 1.00 6 10.7 0.32 15 169.4 14.44 5 11.26 49 16.1 0.89 8 11.2 0.36 16 169.3 13.74 6 11.62 43 14.3 1.02 7 12.1 0.41 14 164.7 15.23 7 11.86 41 15.4 1.01 5 10.6 0.44 16 187.2 13.75 8 12.12 43 15.2 1.08 5 12.7 0.34 15 161.6 15.30 9 12.35 46 16.2 0.93 10 12.3 0.30 14 169.4 17.50 10 12.45 42 15.1 0.99 8 11.9 0.43 18 200.5 17.16 11 12.52 43 16.3 0.92 10 12.3 0.38 13 155.7 14.70 12 12.68 42 15.2 1.08 13 14.2 0.41 13 171.9 14.94 13 12.98 53 18.5 0.98 11 11.7 0.35 12 148.3 11.12 14 13.00 48 16.9 0.88 6 11.7 0.48 16 179.6 14.97 15 13.07 46 16.0 0.98 10 12.6 0.26 17 205.7 15.80 16 13.20 51 17.2 0.82 11 13.0 0.31 14 154.4 17.06 17 13.33 55 17.8 1.02 13 13.3 0.45 16 183.4 15.61 18 13.71 44 16.8 0.92 15 13.1 0.33 16 190.0 16.18 19 13.73 48 17.7 0.87 11 13.7 0.43 16 180.2 16.89 20 13.87 51 17.9 0.99 13 13.5 0.39 15 182.2 15.57 Ave 12.31 46 16.0 0.96 9 12.1 0.37 15 172.3 15.17 +/- 1.10 5 1.3 0.07 3 1.1 0.06 2 19.6 1.48 Min 10.12 38 13.3 0.82 5 10.5 0.26 10 134.2 11.12 Max 13.87 55 18.5 1.08 15 14.2 0.48 18 205.7 17.50 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 ALA 55 - HB3 LEU 66 4.95 7 0.11 0.46 + + ++ ++ * # peak 26 # SUP 5.02 Upper HN PHE 60 - HB ILE 61 4.77 20 0.48 0.85 +++++++++++++++++*++ # peak 325 # SUP 4.43 HG3 PRO 46 - HN PHE 60 # SUP 1.07 Upper HG3 ARG+ 71 - HN LYS+ 73 4.94 10 0.13 0.49 +++ + ++++* + # peak 407 # SUP 1.60 HB3 LYS+ 67 - HN LYS+ 73 # SUP 0.02 Upper HN HIS 69 - HB3 PHE 70 5.15 12 0.13 0.31 +++++ ++ +* +++ # peak 491 # SUP 5.47 Upper HN HIS 75 - HB3 LYS+ 76 3.98 10 0.10 0.25 ++ *++ + ++ + + # peak 519 # SUP 5.10 HB3 LYS+ 67 - HN HIS 75 # SUP 2.66 HB3 LEU 66 - HN HIS 75 # SUP 3.11 Upper HG3 ARG+ 78 - HN LEU 79 4.60 16 0.25 0.47 ++* ++++ +++++++ ++ # peak 582 # SUP 5.48 Upper HN GLY 48 - HN LEU 50 5.50 6 0.06 0.34 + + + +*+ # peak 603 # SUP 2.31 HN ASP- 42 - HN LEU 50 # SUP 0.75 Upper HB2 SER 72 - HN LYS+ 76 5.50 6 0.06 0.27 + + + + * + # peak 619 # SUP 3.01 Upper HN CYS 53 - HG2 ARG+ 78 4.58 16 0.26 0.73 ++++++ ++ +++ +*+ ++ # peak 755 # SUP 4.23 Upper HN CYS 53 - QD PHE 60 4.94 11 0.14 0.35 ++ * ++ + ++++ + # peak 763 # SUP 0.75 Upper HA PRO 43 - HN LEU 45 5.14 9 0.15 0.43 + +*+ + ++ ++ # peak 789 # SUP 1.89 Upper HG LEU 54 - HN ALA 55 5.03 13 0.19 0.41 ++ +++*++ + + + ++ # peak 799 # SUP 5.47 Upper HN ALA 55 - HN ALA 57 5.21 19 0.63 0.99 +++++++++*+ ++++++++ # peak 801 # SUP 3.00 Upper HN ASP- 44 - HG LEU 45 5.23 9 0.13 0.53 + +++ ++ * ++ # peak 844 # SUP 3.78 Upper HN GLY 49 - HB3 LEU 50 5.14 7 0.08 0.37 + + +*+ ++ # peak 865 # SUP 4.59 Upper HA GLU- 40 - HN PHE 41 3.49 8 0.07 0.15 ++ + + + + +* # peak 931 # SUP 3.23 Upper HN PHE 41 - HG3 ARG+ 78 4.72 13 0.19 0.61 ++ +++ * +++ ++ ++ # peak 934 # SUP 1.77 Upper HN PHE 41 - HB3 LYS+ 77 4.85 17 0.18 0.35 ++ +++++*+ ++++++++ # peak 937 # SUP 1.52 Upper HN PHE 41 - HG2 LYS+ 77 5.16 6 0.06 0.21 * + + ++ + # peak 938 # SUP 2.61 Upper HN ASN 65 - HB3 LEU 66 5.50 16 0.16 0.35 ++ +++++ +++*++++ + # peak 1512 # SUP 5.64 HN ASN 65 - HB3 LYS+ 67 # SUP 1.92 Upper HA LEU 54 - HG3 ARG+ 78 3.32 14 0.48 1.08 ++++*+++ +++ +++ # peak 238 # SUP 3.78 Upper HA GLU- 40 - HD3 LYS+ 77 3.71 9 0.10 0.38 ++ ++++* + + # peak 288 # SUP 0.95 Upper QD1 LEU 54 - HB3 LEU 66 3.83 9 0.18 0.54 ++ ++ +*++ + # peak 522 # SUP 4.64 Upper HB3 SER 72 - HB3 LYS+ 73 3.64 20 0.40 0.46 *+++++++++++++++++++ # peak 638 # SUP 3.17 HA SER 72 - HB3 LYS+ 73 # SUP 3.44 Upper HD3 LYS+ 76 - HD2 LYS+ 77 3.97 6 0.05 0.24 + * ++ ++ # peak 715 # SUP 2.82 HG3 LYS+ 76 - HD2 LYS+ 77 # SUP 3.66 Upper HA GLU- 40 - HD3 LYS+ 80 4.74 6 0.08 0.35 + *+ + + + # peak 727 # SUP 1.82 Upper HB2 LEU 54 - HB3 LEU 66 3.40 7 0.08 0.35 * + + + +++ # peak 1109 # SUP 6.03 HB3 LEU 54 - HB3 LEU 66 # SUP 5.62 Upper HG LEU 54 - HB3 LEU 66 3.83 10 0.11 0.36 + ++ + + + *+ ++ # peak 1110 # SUP 5.47 Upper HB2 ARG+ 52 - HG2 ARG+ 78 3.72 11 0.17 0.48 * + + +++++ +++ # peak 1201 # SUP 3.74 Upper HG LEU 45 - HB3 LEU 50 3.74 17 0.23 0.49 +++++++ *+++++++++ # peak 1256 # SUP 3.75 Upper HA LEU 54 - HB3 LEU 66 4.36 15 0.18 0.44 +++++ +++ +*++ + + + # peak 1346 # SUP 5.47 HB3 LEU 66 - HB THR 68 # SUP 2.84 Upper HA LEU 54 - HB3 LEU 66 3.79 20 0.81 1.08 +++++++++++*++++++++ # peak 1349 # SUP 5.47 Upper HA LEU 79 - HA LYS+ 80 4.32 8 0.10 0.32 ++ +++ *+ + # peak 1405 # SUP 5.49 HA LEU 79 - HA GLN 81 # SUP 2.05 HA LEU 50 - HA LEU 79 # SUP 0.75 Upper HA PHE 70 - QE PHE 70 4.15 20 0.88 1.02 ++++++++++++++++*+++ # peak 1512 # SUP 5.78 Upper HB3 PHE 41 - QD2 LEU 50 5.36 6 0.10 0.60 +++ *+ + # peak 1611 # SUP 1.22 HB2 PHE 41 - QD2 LEU 50 # SUP 0.36 Upper HB3 ASP- 42 - HB3 LEU 45 5.50 7 0.11 0.61 + + + * ++ + # peak 1703 # SUP 4.75 Upper HB3 LYS+ 77 - HD2 ARG+ 78 5.15 7 0.11 0.52 +* + + + + + # peak 1730 # SUP 2.31 HB3 LEU 66 - HD2 ARG+ 78 # SUP 0.75 Upper HB3 LYS+ 77 - HG2 ARG+ 78 4.98 8 0.11 0.32 * +++ + + + + # peak 1731 # SUP 3.25 HB3 LEU 66 - HG2 ARG+ 78 # SUP 0.38 Upper HD2 ARG+ 58 - HB3 TYR 59 3.90 16 0.28 0.54 +++++++++++ +++ +* # peak 1773 # SUP 5.57 HB3 TYR 59 - HB2 PHE 60 # SUP 5.65 Upper HN PHE 60 - HB3 ASN 65 4.48 20 0.20 0.42 ++++++++++++*+++++++ # peak 1787 # SUP 1.50 Upper HB3 PHE 41 - HB3 ASP- 42 4.25 20 0.69 0.92 ++++++++++*+++++++++ # peak 1836 # SUP 3.35 HB2 PHE 41 - HB3 ASP- 42 # SUP 3.76 Upper HA THR 64 - HB3 LYS+ 67 4.30 15 0.18 0.56 ++++++++ ++ *+ ++ + # peak 1880 # SUP 2.22 HA THR 64 - HB3 LEU 66 # SUP 2.05 Upper HA SER 63 - HB3 LEU 66 4.49 13 0.18 0.49 + * + + +++++ +++ + # peak 1965 # SUP 5.22 Upper HB2 CYS 56 - HB2 ARG+ 58 5.50 8 0.08 0.33 +++ ++ + * + # peak 2020 # SUP 3.37 Upper HB3 LEU 66 - HB2 HIS 75 4.28 9 0.17 0.52 +++ + + * +++ # peak 2027 # SUP 0.34 HB3 LEU 66 - HB3 HIS 75 # SUP 1.41 Upper HA HIS 75 - HE1 HIS 75 5.50 8 0.21 0.68 ++ +++ ++ * # peak 50 # SUP 1.48 Upper QD TYR 59 - HB2 PHE 60 3.82 19 0.32 0.77 ++++++++++++*++ ++++ # peak 88 # SUP 4.53 HD2 ARG+ 58 - QD TYR 59 # SUP 5.90 HB2 CYS 53 - QD TYR 59 # SUP 1.79 Upper QD TYR 59 - HG2 ARG+ 78 4.62 20 0.69 1.02 +++++*++++++++++++++ # peak 91 # SUP 1.55 QD TYR 59 - HB2 LEU 79 # SUP 1.18 Upper QD1 LEU 45 - QD TYR 59 4.79 10 0.22 0.78 *+ ++ + + + + ++ # peak 93 # SUP 2.65 Upper QD TYR 59 - HA ASP- 62 5.50 9 0.14 0.41 + +++ + + + +* # peak 95 # SUP 0.35 QD TYR 59 - HA ARG+ 78 # SUP 0.80 Upper HB3 CYS 53 - QD PHE 70 5.09 16 0.27 0.50 +++++++++ ++ +++ +* # peak 136 # SUP 2.40 Upper HG LEU 66 - QD PHE 70 4.64 20 0.49 0.69 +++++++*++++++++++++ # peak 139 # SUP 2.52 Upper QE PHE 60 - HN LEU 66 4.51 20 0.25 0.61 ++++++++++++++++++*+ # peak 148 # SUP 3.51 Upper HN LEU 66 - QE PHE 70 4.41 16 0.16 0.27 ++++++ *++++ +++ ++ # peak 166 # SUP 3.66 Upper HA LYS+ 67 - QE PHE 70 3.53 20 0.61 0.93 ++++++++++++++++*+++ # peak 170 # SUP 5.23 Upper HA2 GLY 49 - QE TYR 59 4.71 9 0.11 0.42 ++ *+ ++ + + + # peak 220 # SUP 3.60 Upper QE TYR 59 - HG2 ARG+ 78 4.67 14 0.16 0.30 ++ ++ ++++*+ + + ++ # peak 224 # SUP 0.75 QE TYR 59 - HB2 LEU 79 # SUP 0.86 Upper QD1 LEU 50 - QE TYR 59 5.12 8 0.11 0.32 + +++*+ + + # peak 227 # SUP 2.05 Angle PHI PHE 41 238.00 286.00 9 4.50 15.57 ++++ + + + +* Angle PSI PHE 41 114.00 136.00 17 6.91 10.29 +*++ ++++ +++++++++ Angle PSI HIS 51 112.00 150.00 12 5.27 11.79 +* +++++++ ++ + Angle PSI ARG+ 52 129.00 163.00 6 3.04 15.61 + + + + + * Angle PHI CYS 53 265.00 307.00 17 7.33 14.25 ++++ ++++++++ ++*+ + Angle PSI CYS 53 118.00 150.00 8 3.76 11.97 + ++ ++ +* + Angle PHI ALA 55 283.00 303.00 20 12.61 16.89 ++++++++++++++++++*+ Angle PSI ALA 55 318.00 342.00 17 7.47 11.17 ++ +++ ++++++ +*++++ Angle PHI TYR 59 206.00 254.00 8 4.00 8.66 ++ + + + + *+ Angle PSI PHE 60 142.00 176.00 12 5.33 7.07 ++++ ++ ++ ++ +* Angle PSI LEU 66 307.00 327.00 13 6.79 11.62 + ++++* ++++ + ++ Angle PSI THR 68 309.00 329.00 6 4.52 10.77 + + * ++ + Angle PSI PHE 70 329.00 5.00 6 2.62 10.42 +*+ ++ + Angle PHI LYS+ 73 291.00 311.00 7 4.13 9.89 ++ *++ + + Angle PSI HIS 75 304.00 324.00 19 8.87 13.16 +++++++++*++++++ +++ Angle PHI LYS+ 76 285.00 305.00 15 6.96 11.58 ++*++ +++++++ +++ Angle PSI LYS+ 76 310.00 330.00 17 11.09 17.50 ++++ +++*+++ +++ +++ Angle PHI LYS+ 77 285.00 305.00 17 12.15 17.16 +++++++++*++ ++ +++ Angle PSI LEU 79 310.00 330.00 6 3.59 7.25 + ++*+ + Angle PHI LYS+ 80 286.00 306.00 11 4.82 8.37 + +*+++++ + ++ 58 violated distance constraints. 20 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.83 +/- 0.23 A (0.64..1.47 A) Average heavy atom RMSD to mean : 1.50 +/- 0.35 A (1.12..2.53 A)