Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 12.49 56 18.1 1.00 12 12.7 0.36 13 162.2 14.36 2 13.02 59 18.9 1.05 11 12.3 0.41 13 193.3 16.96 3 14.19 58 19.2 1.01 10 13.9 0.45 13 175.4 17.04 4 14.23 60 19.5 0.94 10 13.8 0.41 18 215.3 16.66 5 14.30 62 19.4 0.96 8 14.4 0.46 18 234.9 18.33 6 14.64 67 19.6 0.96 12 15.7 0.50 17 198.1 18.02 7 14.80 49 17.2 0.98 14 14.0 0.38 16 230.8 17.75 8 14.93 59 18.4 0.98 16 15.6 0.42 18 234.7 16.70 9 15.03 59 19.3 1.01 12 14.8 0.41 15 202.4 17.03 10 15.13 50 18.7 0.96 16 15.2 0.31 21 230.4 15.09 11 15.17 64 20.0 0.97 21 17.5 0.49 13 174.8 17.92 12 15.21 60 21.0 0.96 13 16.0 0.37 15 175.0 15.20 13 15.52 64 20.9 0.85 15 15.7 0.41 17 206.6 21.97 14 15.63 66 19.5 0.97 17 17.2 0.50 21 223.5 17.52 15 15.84 60 17.5 0.97 24 17.8 0.41 17 230.8 18.19 16 16.27 66 21.6 1.17 18 16.3 0.32 15 172.2 14.20 17 16.28 56 20.4 1.17 13 15.6 0.33 19 210.0 16.26 18 16.29 56 20.4 1.18 16 14.5 0.42 13 197.3 17.36 19 16.44 66 20.2 0.97 21 19.1 0.46 18 224.0 15.17 20 16.58 64 19.7 0.87 16 17.5 0.60 15 219.8 23.14 Ave 15.10 60 19.5 1.00 15 15.5 0.42 16 205.6 17.24 +/- 1.07 5 1.1 0.09 4 1.7 0.07 3 23.1 2.16 Min 12.49 49 17.2 0.85 8 12.3 0.31 13 162.2 14.20 Max 16.58 67 21.6 1.18 24 19.1 0.60 21 234.9 23.14 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 HB3 HIS 69 - HN PHE 70 3.98 6 0.06 0.25 + +* + ++ # peak 236 # SUP 7.54 Upper HN PHE 60 - HN ASN 65 5.00 19 0.60 1.17 +++++ +++++++++*++++ # peak 324 # SUP 2.23 HN HIS 51 - HN PHE 60 # SUP 1.01 Upper HN PHE 60 - HB ILE 61 4.99 18 0.28 1.18 ++++++++++++ +++ *++ # peak 325 # SUP 5.06 HG3 PRO 46 - HN PHE 60 # SUP 1.05 Upper HN LEU 54 - HG3 ARG+ 71 4.45 16 0.21 0.48 + ++++++++* +++ +++ # peak 393 # SUP 1.38 Upper HG3 ARG+ 71 - HN LYS+ 73 5.01 7 0.08 0.39 + + +* + ++ # peak 407 # SUP 2.10 Upper HN ILE 61 - HG13 ILE 61 4.44 10 0.10 0.23 + ++ ++ * + + ++ # peak 456 # SUP 7.84 Upper HN ILE 61 - HG12 ILE 61 4.73 12 0.22 0.48 +++ ++ + ++ + + *+ # peak 460 # SUP 8.34 Upper HB3 TYR 59 - HN ILE 61 5.01 20 0.40 0.63 ++++++++++++++++*+++ # peak 461 # SUP 4.31 Upper QD2 LEU 54 - HN ALA 57 5.06 14 0.23 0.54 ++* + +++++++ +++ # peak 476 # SUP 0.99 Upper HN HIS 69 - HB3 PHE 70 4.82 10 0.13 0.42 +++ ++*++ + + # peak 491 # SUP 5.40 Upper HN HIS 69 - HZ PHE 70 5.41 12 0.27 0.55 ++ + +++++*+ ++ # peak 495 # SUP 3.48 Upper HN ASP- 42 - QD2 LEU 50 5.50 12 0.16 0.46 +*+ +++++ + ++ + # peak 507 # SUP 1.84 Upper HN HIS 75 - HB3 LYS+ 76 3.81 20 0.34 0.54 +*++++++++++++++++++ # peak 519 # SUP 5.69 HN HIS 75 - HB3 LYS+ 77 # SUP 3.13 HB3 LYS+ 67 - HN HIS 75 # SUP 1.71 Upper HB2 SER 72 - HN HIS 75 5.18 10 0.11 0.42 +* ++ ++++ ++ # peak 526 # SUP 1.14 Upper HA LYS+ 67 - HN HIS 75 5.28 11 0.17 0.46 +++ + +++ + ++* # peak 527 # SUP 2.50 Upper HG3 ARG+ 78 - HN LYS+ 80 5.28 10 0.15 0.53 ++ ++++ +++ * # peak 551 # SUP 3.35 Upper HG2 LYS+ 77 - HN LEU 79 4.04 20 0.36 0.49 +++++*++++++++++++++ # peak 578 # SUP 3.34 Upper HG3 ARG+ 78 - HN LEU 79 4.69 16 0.30 0.61 + ++++ *++++ +++ +++ # peak 582 # SUP 6.84 Upper HN LEU 50 - HB3 ARG+ 52 5.47 13 0.30 0.72 ++*+ + +++ + ++ ++ # peak 602 # SUP 0.57 Upper HN LEU 50 - HE ARG+ 52 5.50 8 0.10 0.38 + * + +++ ++ # peak 604 # SUP 0.57 Upper HB3 SER 72 - HN LYS+ 76 5.28 7 0.13 0.70 + ++++ * + # peak 616 # SUP 1.41 HA ARG+ 71 - HN LYS+ 76 # SUP 0.80 Upper HN HIS 69 - HN SER 72 5.23 17 0.41 0.85 +++++ +++++*+ +++++ # peak 632 # SUP 1.38 Upper HN ARG+ 58 - HG3 ARG+ 58 4.08 9 0.09 0.27 ++++ + +*++ # peak 651 # SUP 3.92 Upper HB3 ASP- 62 - HN SER 63 3.78 17 0.22 0.37 +++++*+++ ++ ++++++ # peak 679 # SUP 2.61 HB2 PHE 60 - HN SER 63 # SUP 1.09 Upper HN GLY 48 - HA1 GLY 49 4.92 6 0.05 0.25 +*+ + + + # peak 694 # SUP 2.79 Upper HB THR 64 - HN LEU 66 5.17 6 0.06 0.24 + * + + ++ # peak 724 # SUP 2.21 HN LEU 66 - HB THR 68 # SUP 1.86 Upper HN LEU 66 - HG2 LYS+ 67 5.17 6 0.08 0.40 + + + + + * # peak 725 # SUP 4.80 Upper HN ARG+ 52 - HG LEU 66 4.39 18 0.26 0.56 ++ +++++*+++++++++ + # peak 737 # SUP 1.99 QD1 LEU 50 - HN ARG+ 52 # SUP 1.60 Upper HN ARG+ 52 - HN CYS 53 3.92 20 0.47 0.62 +++++++++++++++++++* # peak 741 # SUP 3.61 Upper HB3 PHE 41 - HN ARG+ 52 5.03 16 0.18 0.36 + *++++++++ +++ +++ # peak 745 # SUP 1.68 HB2 PHE 41 - HN ARG+ 52 # SUP 0.74 HN ARG+ 52 - HB2 PHE 60 # SUP 1.35 Upper HN ARG+ 52 - HA TYR 59 4.90 18 0.40 0.93 +++++ +++++++++* +++ # peak 746 # SUP 0.75 Upper HN CYS 53 - HG2 ARG+ 78 4.45 20 0.62 0.92 ++++++++++++++++*+++ # peak 755 # SUP 2.23 HN CYS 53 - QB ALA 55 # SUP 1.42 Upper HA PRO 43 - HN LEU 45 4.96 9 0.13 0.60 + ++ *++ ++ + # peak 789 # SUP 1.89 Upper HG LEU 54 - HN ALA 55 4.66 12 0.16 0.36 ++++ *+ + + ++ + + # peak 799 # SUP 5.58 Upper HN ASP- 44 - HG LEU 45 5.01 10 0.11 0.38 +++ * + ++++ + # peak 844 # SUP 3.65 Upper HN GLY 49 - HB3 LEU 50 4.91 12 0.15 0.57 +++++ +*++ + + + # peak 865 # SUP 5.17 Upper HA TYR 59 - HN ASP- 62 5.19 13 0.17 0.41 + +* + +++ ++++++ # peak 887 # SUP 2.50 Upper HN PHE 41 - HG3 ARG+ 78 4.69 6 0.10 0.40 + + * ++ + # peak 934 # SUP 2.44 Upper HN PHE 41 - HG2 ARG+ 78 5.26 7 0.10 0.34 + + + * + ++ # peak 938 # SUP 2.78 HN PHE 41 - HG2 LYS+ 77 # SUP 1.84 Upper HE ARG+ 58 - HB2 PHE 60 5.50 6 0.07 0.17 *++ +++ # peak 1171 # SUP 1.01 Upper HB3 LEU 45 - HN GLY 48 5.50 7 0.09 0.55 * ++ + + + + # peak 1478 # SUP 3.20 HN GLY 48 - HB3 LEU 50 # SUP 1.98 HN GLY 48 - HB2 LEU 50 # SUP 1.33 Upper QG2 THR 64 - HA THR 68 3.24 20 0.25 0.40 +++++++++++++++*++++ # peak 19 # SUP 1.65 QG2 THR 64 - HA LYS+ 67 # SUP 1.14 HB3 SER 63 - QG2 THR 64 # SUP 0.83 Upper HA LYS+ 80 - HE3 LYS+ 80 3.84 7 0.12 0.58 + + * + ++ + # peak 216 # SUP 5.06 Upper HA LYS+ 80 - HD3 LYS+ 80 3.72 12 0.22 1.01 ++++ *+++ + ++ + # peak 218 # SUP 5.15 Upper HA ARG+ 52 - HD3 ARG+ 52 4.39 9 0.10 0.46 ++++ ++ *+ + # peak 332 # SUP 3.83 Upper HA GLU- 40 - HD3 LYS+ 80 3.21 12 0.16 0.66 +++++* +++ + ++ # peak 727 # SUP 1.95 Upper HB THR 64 - QG2 THR 68 3.72 7 0.09 0.37 ++ + * + + + # peak 811 # SUP 2.76 Upper HG LEU 45 - HB2 TYR 59 4.33 8 0.15 0.60 +++ + +* ++ # peak 822 # SUP 1.44 HG LEU 45 - HD2 ARG+ 52 # SUP 0.25 Upper HG3 LYS+ 73 - HE3 LYS+ 73 3.33 11 0.10 0.23 ++++ + + * ++ ++ # peak 838 # SUP 4.47 Upper HG2 LYS+ 73 - HE3 LYS+ 73 3.32 9 0.10 0.24 + + + ++*+ + + # peak 843 # SUP 4.08 Upper HA LEU 54 - QD1 LEU 54 3.46 13 0.14 0.32 *+ + +++++ ++ + + + # peak 848 # SUP 4.73 QD1 LEU 54 - HA ALA 55 # SUP 2.57 Upper QG2 THR 64 - HA THR 68 3.48 18 0.21 0.40 ++++++++ +++++ *++++ # peak 857 # SUP 1.65 Upper QD1 LEU 54 - HG3 ARG+ 71 4.30 12 0.13 0.38 +++ + ++*++ ++ + # peak 877 # SUP 1.30 Upper HA LEU 66 - HB3 LYS+ 67 4.63 20 0.97 1.05 +*++++++++++++++++++ # peak 944 # SUP 5.75 Upper QG2 ILE 61 - HA LEU 66 4.73 6 0.05 0.18 + +* + ++ # peak 945 # SUP 1.46 Upper HD3 PRO 46 - HB2 ARG+ 52 4.88 13 0.18 0.53 +++ ++ + + *++ ++ + # peak 955 # SUP 0.64 HD3 PRO 46 - HG LEU 50 # SUP 0.98 Upper HD2 PRO 46 - HB2 ARG+ 52 4.74 6 0.07 0.24 *++ + + + # peak 956 # SUP 0.65 HD2 PRO 46 - HG LEU 50 # SUP 0.96 Upper HB2 LEU 54 - HD3 ARG+ 71 2.40 20 0.48 0.77 +++++++++*++++++++++ # peak 1135 # SUP 1.97 HB3 LEU 54 - HD3 ARG+ 71 # SUP 2.16 Upper HB2 ARG+ 52 - HG2 ARG+ 78 4.96 13 0.18 0.62 ++ ++ ++ ++ + *++ + # peak 1201 # SUP 2.10 Upper HA ARG+ 52 - HG2 ARG+ 78 4.55 13 0.18 0.56 ++++ ++ + ++ +++* # peak 1210 # SUP 2.10 Upper HG LEU 45 - QD2 LEU 50 4.75 6 0.08 0.37 *+ +++ + # peak 1260 # SUP 4.67 Upper HA LEU 50 - QD1 LEU 50 3.68 9 0.11 0.37 * + +++ + ++ + # peak 1266 # SUP 6.26 Upper HG LEU 45 - QD1 LEU 50 4.66 13 0.19 0.62 ++*+ ++++ + + +++ # peak 1341 # SUP 3.75 Upper HB3 HIS 69 - HA PHE 70 5.50 18 0.19 0.24 +++++++++++ +*+ ++++ # peak 1505 # SUP 5.19 Upper HB3 ASP- 42 - HB2 LEU 45 5.50 7 0.09 0.26 + + * + + + + # peak 1705 # SUP 3.87 Upper HB3 LYS+ 77 - HD2 ARG+ 78 5.50 6 0.12 0.83 + ++ *++ # peak 1730 # SUP 2.85 HB3 LYS+ 67 - HD2 ARG+ 78 # SUP 0.43 Upper HB3 LYS+ 77 - HG2 ARG+ 78 5.50 14 0.19 0.67 ++ ++* ++ ++ ++ +++ # peak 1731 # SUP 2.98 HB3 LYS+ 67 - HG2 ARG+ 78 # SUP 0.34 Upper HG LEU 50 - HB3 TYR 59 5.50 11 0.17 0.60 +++ + +*+++ + + # peak 1768 # SUP 2.71 HB2 ARG+ 52 - HB3 TYR 59 # SUP 2.19 Upper HA LEU 45 - HB2 TYR 59 5.50 9 0.17 0.67 ++ * ++++++ # peak 1779 # SUP 2.82 Upper HN PHE 60 - HB3 ASN 65 5.50 8 0.11 0.42 ++ ++ ++ *+ # peak 1787 # SUP 3.07 Upper QD PHE 60 - HB3 ASN 65 5.50 9 0.13 0.43 +++ + + ++ * + # peak 1790 # SUP 3.01 Upper QD TYR 59 - HB2 PHE 60 3.90 7 0.08 0.42 * + ++ + ++ # peak 88 # SUP 5.93 HD2 ARG+ 58 - QD TYR 59 # SUP 5.99 HB2 CYS 53 - QD TYR 59 # SUP 1.54 QD TYR 59 - HB3 ASP- 62 # SUP 0.75 Upper HG LEU 66 - QD PHE 70 4.73 6 0.07 0.41 + + + + * + # peak 139 # SUP 2.62 Upper QE PHE 60 - HG LEU 66 4.77 17 0.32 0.63 ++*++++ ++++ ++++++ # peak 157 # SUP 2.00 QE PHE 60 - QD1 ILE 61 # SUP 3.54 Upper HN LEU 66 - QE PHE 70 4.50 19 0.29 0.53 + ++++++++++*+++++++ # peak 166 # SUP 3.04 Upper HA LYS+ 67 - QE PHE 70 3.60 7 0.11 0.43 + * + ++ + + # peak 170 # SUP 5.55 Upper HB2 PHE 60 - QE PHE 70 4.03 20 0.38 0.66 +++++++++++*++++++++ # peak 171 # SUP 0.75 HB3 PHE 60 - QE PHE 70 # SUP 0.62 Upper QD TYR 59 - HZ PHE 70 5.21 16 0.31 0.65 ++++++++ ++ +++ * ++ # peak 175 # SUP 0.78 Upper HZ PHE 60 - HB2 HIS 69 5.50 20 0.33 0.61 +++++++*++++++++++++ # peak 188 # SUP 1.09 HB3 TYR 59 - HZ PHE 60 # SUP 5.63 Angle PSI PHE 41 114.00 136.00 10 5.30 10.62 ++++++ + +* + Angle PSI CYS 53 118.00 150.00 8 3.61 9.62 ++++ ++ +* Angle PSI LEU 54 313.00 343.00 9 4.71 10.34 + ++++ + +* + Angle PHI ALA 55 283.00 303.00 10 6.01 15.35 + +*++ + +++ + Angle PSI ALA 55 318.00 342.00 12 5.40 13.57 + ++ ++ +++++* + Angle PHI PHE 60 220.00 256.00 6 2.62 6.98 ++ * + + + Angle PSI PHE 60 142.00 176.00 20 13.02 23.14 +++++++++++++++++++* Angle PHI THR 64 280.00 300.00 11 6.37 15.30 * + ++++ ++ +++ Angle PSI THR 64 309.00 329.00 19 12.02 17.92 +++++ ++++*+++++++++ Angle PHI ASN 65 287.00 307.00 16 8.17 12.17 ++++ ++*++++ ++ +++ Angle PHI LEU 66 285.00 305.00 7 4.03 9.97 + + + ++ + * Angle PSI THR 68 309.00 329.00 20 13.05 17.75 ++++++*+++++++++++++ Angle PSI PHE 70 329.00 5.00 20 12.82 21.97 ++++++++++++*+++++++ Angle PSI LYS+ 73 314.00 334.00 10 5.13 13.98 + *++ + ++ ++ + Angle PSI HIS 75 304.00 324.00 17 11.78 20.38 +++++++++++ ++ +++* Angle PHI LYS+ 76 285.00 305.00 17 11.05 16.24 +++++++++++ ++ +++* Angle PHI ARG+ 78 287.00 307.00 9 4.70 13.68 * ++++ ++ + + Angle PSI ARG+ 78 312.00 332.00 13 6.51 11.88 + ++ +*+ ++++ ++ + Angle PSI LEU 79 310.00 330.00 19 10.21 16.94 + ++++*+++++++++++++ Angle PHI LYS+ 80 286.00 306.00 19 9.40 17.28 + ++++*+++++++++++++ 79 violated distance constraints. 20 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 1.13 +/- 0.27 A (0.74..1.76 A) Average heavy atom RMSD to mean : 1.69 +/- 0.29 A (1.30..2.29 A)