Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 12.47 59 17.9 0.89 10 13.6 0.49 15 169.0 17.90 2 12.63 62 18.1 0.87 10 12.2 0.42 20 215.8 18.77 3 12.75 62 20.1 0.83 8 12.9 0.45 13 163.6 13.45 4 13.26 56 19.1 0.95 13 14.0 0.41 16 182.7 11.80 5 13.38 64 19.7 0.86 6 13.1 0.52 16 189.3 15.86 6 13.46 60 20.0 0.85 10 13.8 0.48 15 166.6 18.15 7 13.72 59 18.1 0.93 13 15.4 0.34 19 219.4 19.33 8 13.86 52 18.3 0.77 13 15.6 0.48 16 174.9 14.36 9 13.89 55 18.7 0.84 11 14.1 0.49 16 189.1 19.22 10 14.03 52 20.0 0.89 9 13.6 0.51 18 174.4 11.10 11 14.07 60 21.0 0.92 8 11.8 0.34 17 187.3 17.99 12 14.08 65 21.1 0.86 13 14.2 0.40 14 163.2 14.45 13 14.15 65 19.8 0.86 15 14.5 0.34 18 202.2 18.08 14 14.16 60 18.7 1.13 14 15.0 0.46 18 190.4 18.46 15 14.17 52 18.3 1.21 14 14.3 0.44 9 110.6 13.99 16 14.45 62 20.8 0.81 14 14.0 0.39 23 200.8 15.03 17 14.51 68 21.8 0.86 13 14.3 0.46 12 162.3 14.84 18 14.64 68 22.3 1.01 15 14.2 0.33 15 174.9 14.19 19 14.89 61 20.3 0.81 13 16.7 0.38 13 162.1 16.35 20 14.89 67 22.3 0.80 14 15.6 0.51 12 132.2 10.71 Ave 13.87 60 19.8 0.90 12 14.2 0.43 16 176.5 15.70 +/- 0.68 5 1.4 0.11 3 1.1 0.06 3 25.0 2.66 Min 12.47 52 17.9 0.77 6 11.8 0.33 9 110.6 10.71 Max 14.89 68 22.3 1.21 15 16.7 0.52 23 219.4 19.33 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 PHE 70 - HG3 ARG+ 71 4.72 6 0.05 0.20 ++ + + + * # peak 247 # SUP 3.96 Upper HN GLU- 40 - HB3 LYS+ 77 3.93 11 0.12 0.29 + + ++ + ++*++ + # peak 272 # SUP 1.22 HN GLU- 40 - HB2 LYS+ 80 # SUP 0.75 Upper HN PHE 60 - HN ASN 65 5.09 20 0.56 1.21 ++++++++++++++*+++++ # peak 324 # SUP 0.02 HN HIS 51 - HN PHE 60 # SUP 0.02 Upper HN PHE 60 - HB ILE 61 5.08 15 0.24 0.54 +*+++ ++++ ++++ ++ # peak 325 # SUP 5.09 HG3 PRO 46 - HN PHE 60 # SUP 0.98 Upper HN LEU 54 - HG3 ARG+ 71 4.54 12 0.24 0.54 ++++ + +++++ + * # peak 393 # SUP 1.32 HN LEU 54 - HB3 LYS+ 67 # SUP 0.75 Upper HB2 ARG+ 52 - HN LEU 54 5.14 11 0.20 0.64 ++++++* + ++ + # peak 400 # SUP 2.08 HN LEU 54 - HG2 LYS+ 67 # SUP 0.36 Upper HB2 PHE 41 - HN HIS 51 5.50 9 0.09 0.30 * + ++++++ + # peak 441 # SUP 2.68 HB3 PHE 41 - HN HIS 51 # SUP 3.28 Upper HN ILE 61 - HG13 ILE 61 4.52 10 0.10 0.39 +++ + + ++ *++ # peak 456 # SUP 8.01 Upper HN ILE 61 - HG12 ILE 61 4.82 6 0.11 0.38 * + +++ + # peak 460 # SUP 8.14 Upper HB3 TYR 59 - HN ILE 61 5.10 20 0.33 0.93 +++++++++++++++++*++ # peak 461 # SUP 4.10 Upper QD2 LEU 54 - HN ALA 57 5.15 12 0.25 0.74 + + +++ + * +++++ # peak 476 # SUP 0.99 Upper QD1 LEU 66 - HN HIS 69 5.50 6 0.11 0.50 + ++ + *+ # peak 494 # SUP 4.66 Upper HN ASP- 42 - QD2 LEU 50 5.50 11 0.19 0.49 ++ ++ + ++ ++*+ # peak 507 # SUP 1.62 Upper HN HIS 75 - HB3 LYS+ 76 3.88 20 0.33 0.43 +++++++*++++++++++++ # peak 519 # SUP 5.85 HN HIS 75 - HB3 LYS+ 77 # SUP 3.93 Upper HB2 SER 72 - HN HIS 75 5.28 8 0.09 0.26 +++ + +++ * # peak 526 # SUP 2.03 Upper HG3 ARG+ 78 - HN LYS+ 80 5.38 15 0.18 0.35 + +*++ +++ + +++++ + # peak 551 # SUP 3.23 Upper HG2 LYS+ 77 - HN LEU 79 4.12 18 0.32 0.54 +++*++++++++ +++++ + # peak 578 # SUP 3.05 Upper HG3 ARG+ 78 - HN LEU 79 4.77 11 0.22 0.48 +++* +++ + + ++ # peak 582 # SUP 6.84 Upper HB3 SER 72 - HN LYS+ 76 5.38 13 0.18 0.78 + + + ++++ ++++ *+ # peak 616 # SUP 1.34 HA ARG+ 71 - HN LYS+ 76 # SUP 0.74 Upper HN HIS 69 - HN SER 72 5.33 19 0.41 0.77 ++++++++++++++ +++*+ # peak 632 # SUP 1.95 Upper HB2 CYS 56 - HN ARG+ 58 4.85 8 0.09 0.33 + +++ ++* + # peak 656 # SUP 4.02 HN ARG+ 58 - HB2 PHE 60 # SUP 4.30 Upper HB3 ASP- 62 - HN SER 63 3.85 10 0.14 0.38 ++ + + ++*+ ++ # peak 679 # SUP 2.61 HB2 PHE 60 - HN SER 63 # SUP 1.68 Upper HN GLY 48 - HA1 GLY 49 5.01 9 0.09 0.27 + * + + + +++ + # peak 694 # SUP 4.06 Upper HN GLY 47 - HA1 GLY 49 5.19 20 0.43 0.77 ++++++++++++*+++++++ # peak 707 # SUP 1.93 Upper HN LEU 66 - HA LYS+ 67 4.42 20 0.42 0.48 ++++++++++++*+++++++ # peak 716 # SUP 6.51 HN LEU 66 - HA THR 68 # SUP 2.11 Upper HN ARG+ 52 - HG LEU 66 4.47 18 0.35 0.84 ++ ++++++*++++ +++++ # peak 737 # SUP 1.97 QD1 LEU 50 - HN ARG+ 52 # SUP 1.60 Upper HN ARG+ 52 - HG2 ARG+ 78 4.63 6 0.07 0.39 + *++ ++ # peak 739 # SUP 1.22 Upper HN ARG+ 52 - HN CYS 53 3.99 20 0.42 0.54 +++++++++++++*++++++ # peak 741 # SUP 3.61 Upper HN ARG+ 52 - QD TYR 59 5.30 7 0.11 0.61 + * ++ +++ # peak 748 # SUP 1.35 Upper HN CYS 53 - HG2 ARG+ 78 4.53 17 0.38 0.72 ++ + +++++*++ ++++++ # peak 755 # SUP 2.23 HN CYS 53 - QB ALA 55 # SUP 1.63 Upper HN CYS 53 - QE PHE 60 4.70 8 0.13 0.53 ++ + + + *++ # peak 758 # SUP 2.47 Upper HA PRO 43 - HN LEU 45 5.06 11 0.17 0.49 +* + ++ ++ +++ + # peak 789 # SUP 1.89 Upper HG LEU 54 - HN ALA 55 4.75 6 0.10 0.49 + + + + * + # peak 799 # SUP 5.53 Upper HN TYR 59 - HB2 PHE 60 5.34 16 0.42 0.80 +++++++++++ ++* ++ # peak 821 # SUP 0.02 HB3 HIS 51 - HN TYR 59 # SUP 0.02 Upper HN ASP- 44 - HG LEU 45 5.11 10 0.09 0.32 ++ ++ ++ *+ ++ # peak 844 # SUP 3.65 Upper HN GLY 49 - HB3 LEU 50 5.00 10 0.13 0.42 ++ ++ + +* + ++ # peak 865 # SUP 5.32 Upper HA TYR 59 - HN ASP- 62 5.28 8 0.18 0.65 +++ + + + +* # peak 887 # SUP 2.50 Upper HN PHE 41 - HG3 ARG+ 78 4.77 6 0.11 0.46 ++ + + * + # peak 934 # SUP 2.48 Upper HE ARG+ 58 - HB2 PHE 60 5.50 10 0.13 0.73 + + + +* + ++++ # peak 1171 # SUP 1.29 Upper HN HIS 69 - HZ PHE 70 5.50 17 0.44 0.73 ++++++++++ +*+ ++++ # peak 1234 # SUP 3.30 Upper HB3 LEU 45 - HN GLY 48 5.50 9 0.11 0.46 + + + ++ * + + + # peak 1478 # SUP 3.18 HN GLY 48 - HB3 LEU 50 # SUP 2.19 HN GLY 48 - HB2 LEU 50 # SUP 1.50 Upper HN ASN 65 - HB3 LYS+ 67 5.50 6 0.08 0.36 *+ ++ + + # peak 1512 # SUP 1.39 Upper QG2 THR 64 - HA THR 68 3.31 12 0.15 0.42 *+ + ++++ +++ + + # peak 19 # SUP 1.53 QG2 THR 64 - HA LYS+ 67 # SUP 1.09 HB3 SER 63 - QG2 THR 64 # SUP 0.81 Upper HA LYS+ 73 - HE3 LYS+ 73 4.07 7 0.07 0.19 + + + ++* + # peak 186 # SUP 4.62 Upper HA LYS+ 80 - HE3 LYS+ 80 3.93 15 0.26 0.58 + + ++ +++++ +++++ * # peak 216 # SUP 5.29 Upper HA LYS+ 80 - HD3 LYS+ 80 3.81 14 0.34 0.75 + +++++ *+++ +++ + # peak 218 # SUP 5.43 Upper HA LEU 54 - HG3 ARG+ 78 3.17 19 0.41 0.76 ++++++++*+ +++++++++ # peak 238 # SUP 3.62 Upper HG3 ARG+ 71 - HD3 ARG+ 71 2.40 9 0.13 0.50 + + + ++ ++ + * # peak 455 # SUP 4.26 Upper HB3 LEU 54 - HD3 ARG+ 71 2.41 18 0.28 0.57 +++++++++*+++ +++++ # peak 477 # SUP 1.60 HD3 ARG+ 71 - HG3 LYS+ 73 # SUP 0.19 HB2 LEU 54 - HD3 ARG+ 71 # SUP 1.65 Upper HA LYS+ 67 - HD3 LYS+ 67 4.34 8 0.09 0.29 +*+ +++ + + # peak 714 # SUP 5.15 Upper HD3 LYS+ 76 - HD2 LYS+ 77 3.91 6 0.10 0.65 ++ ++* + # peak 715 # SUP 3.18 HG3 LYS+ 76 - HD2 LYS+ 77 # SUP 2.68 HD2 LYS+ 77 - HD3 LYS+ 80 # SUP 0.08 Upper HA GLU- 40 - HD3 LYS+ 80 3.28 12 0.15 0.40 + +++++ ++ +++ * # peak 727 # SUP 1.91 Upper HB THR 64 - QG2 THR 68 3.80 8 0.07 0.26 ++ ++ + * ++ # peak 811 # SUP 2.78 Upper HG2 LYS+ 73 - HE3 LYS+ 73 3.40 10 0.08 0.21 + + + + +* +++ + # peak 843 # SUP 4.08 Upper QG2 THR 64 - HA THR 68 3.56 11 0.11 0.33 + ++ + *+++ + + + # peak 857 # SUP 1.53 Upper QD1 LEU 54 - HG3 ARG+ 71 4.40 7 0.08 0.20 ++ +++ +* # peak 877 # SUP 1.27 Upper HA LEU 66 - HB3 LYS+ 67 4.74 20 0.87 1.13 +++++++++++++*++++++ # peak 944 # SUP 5.74 Upper HD3 PRO 46 - HB2 ARG+ 52 4.99 20 0.43 0.72 +++++++++*++++++++++ # peak 955 # SUP 0.72 HD3 PRO 46 - HG LEU 50 # SUP 0.51 Upper HD2 PRO 46 - HB2 ARG+ 52 4.85 15 0.21 0.46 ++++++ * ++++ ++++ # peak 956 # SUP 0.71 HD2 PRO 46 - HG LEU 50 # SUP 0.51 Upper HB3 LEU 54 - HG3 ARG+ 71 4.92 6 0.09 0.41 ++ * + ++ # peak 1112 # SUP 3.62 HB2 LEU 54 - HG3 ARG+ 71 # SUP 3.41 Upper HB2 ARG+ 52 - HG2 ARG+ 78 5.07 10 0.16 0.65 + + + ++ + +* ++ # peak 1201 # SUP 1.32 HB2 ARG+ 52 - QB ALA 55 # SUP 1.19 Upper HA LEU 50 - QD1 LEU 50 3.77 9 0.09 0.35 + + *+ + +++ + # peak 1266 # SUP 6.26 Upper HG LEU 45 - QD1 LEU 50 4.77 9 0.11 0.56 + + +* ++ + + + # peak 1341 # SUP 4.68 Upper HB3 HIS 69 - HA PHE 70 5.50 14 0.15 0.25 ++ ++*+++++++ + + # peak 1505 # SUP 5.03 Upper HB3 LYS+ 67 - HB3 PHE 70 5.50 20 0.37 0.61 +++++++++++++*++++++ # peak 1507 # SUP 2.00 Upper HB2 ASP- 42 - HB2 LEU 45 5.50 7 0.06 0.22 + +* ++ + + # peak 1692 # SUP 4.74 HB2 LEU 45 - HB3 TYR 59 # SUP 2.79 Upper HB3 ASP- 42 - HB2 LEU 45 5.50 11 0.12 0.30 ++ + *++ + + ++ + # peak 1705 # SUP 3.87 Upper HB3 LYS+ 77 - HD2 ARG+ 78 5.50 6 0.06 0.33 +* + + ++ # peak 1730 # SUP 2.42 Upper HA LEU 45 - HB2 TYR 59 5.50 11 0.17 0.65 + + + ++* +++++ # peak 1779 # SUP 2.14 Upper QD PHE 60 - HB3 ASN 65 5.50 10 0.14 0.45 ++ ++ +*+ ++ + # peak 1790 # SUP 3.03 Upper HB2 SER 72 - HE1 HIS 75 5.50 12 0.17 0.46 + ++++*+++ + + + # peak 49 # SUP 1.20 Upper HA2 GLY 49 - QD TYR 59 4.34 8 0.12 0.44 +++ + *+ + + # peak 86 # SUP 2.11 Upper QD TYR 59 - HB2 PHE 60 3.88 14 0.26 0.67 ++* ++ + + + + +++++ # peak 88 # SUP 6.38 QD TYR 59 - HB3 ASP- 62 # SUP 1.74 HD2 ARG+ 58 - QD TYR 59 # SUP 5.39 Upper HB3 TYR 59 - QD PHE 60 4.19 15 0.17 0.43 + ++++ +++++ + +* ++ # peak 109 # SUP 6.99 QD PHE 60 - HB2 HIS 69 # SUP 0.44 Upper HB3 TYR 59 - QE PHE 60 4.93 18 0.33 0.83 ++++*+++++ ++++++ ++ # peak 154 # SUP 7.28 QE PHE 60 - HB2 HIS 69 # SUP 0.23 Upper QE PHE 60 - HG LEU 66 4.75 14 0.20 0.50 +++++++ + +*+ ++ + # peak 157 # SUP 2.00 QE PHE 60 - QD1 ILE 61 # SUP 3.58 Upper HN LEU 66 - QE PHE 70 4.48 16 0.25 0.63 ++ + + ++++++ *+++++ # peak 166 # SUP 3.00 Upper HA LYS+ 67 - QE PHE 70 3.59 8 0.16 0.57 + + +* + + ++ # peak 170 # SUP 5.69 Upper HB2 PHE 60 - QE PHE 70 4.01 19 0.32 0.68 ++++++++++++++ *++++ # peak 171 # SUP 0.75 HB3 PHE 60 - QE PHE 70 # SUP 0.63 Angle PSI PHE 41 114.00 136.00 9 4.09 7.21 + +* ++ + + ++ Angle PSI PRO 46 122.00 150.00 7 3.59 7.36 + + + +* + + Angle PSI HIS 51 112.00 150.00 6 3.66 12.69 ++ *+ ++ Angle PHI ALA 55 283.00 303.00 9 4.74 17.99 +++ ++ * ++ + Angle PSI ALA 55 318.00 342.00 7 3.92 13.62 ++ * +++ + Angle PHI PHE 60 220.00 256.00 6 3.48 9.18 + * +++ + Angle PSI PHE 60 142.00 176.00 20 11.04 14.45 +++++++++++*++++++++ Angle PHI THR 64 280.00 300.00 7 4.07 10.71 + +++ ++ * Angle PSI THR 64 309.00 329.00 18 12.21 19.22 ++ +++++*++++++++ ++ Angle PHI ASN 65 287.00 307.00 12 5.79 11.54 ++ + +* + ++++ ++ Angle PHI LEU 66 285.00 305.00 19 8.42 15.03 ++++++++ ++++++*++++ Angle PSI THR 68 309.00 329.00 19 8.67 12.22 +*++++++++++++ +++++ Angle PSI PHE 70 329.00 5.00 19 7.75 12.16 +++++++++++++++*++ + Angle PSI ASP- 74 308.00 328.00 9 4.99 13.23 ++ + + ++* ++ Angle PSI HIS 75 304.00 324.00 9 5.01 11.65 + + *+ ++ +++ Angle PHI LYS+ 76 285.00 305.00 14 5.97 11.93 ++ ++ *+++++ +++ + Angle PSI LYS+ 76 310.00 330.00 9 4.26 6.09 +++ + +++ +* Angle PHI ARG+ 78 287.00 307.00 12 4.87 9.05 + + + ++*++++ ++ Angle PSI ARG+ 78 312.00 332.00 11 5.40 10.59 +++*+ + ++++ + Angle PSI LEU 79 310.00 330.00 20 11.21 16.49 ++++++*+++++++++++++ Angle PHI LYS+ 80 286.00 306.00 16 8.50 19.33 +++++ *+++ +++ + +++ 79 violated distance constraints. 21 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 1.35 +/- 0.24 A (0.94..1.73 A) Average heavy atom RMSD to mean : 1.95 +/- 0.25 A (1.61..2.30 A)