Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 20.96 39 29.5 0.96 22 17.9 0.55 13 157.4 20.96 2 22.53 49 34.4 0.93 18 16.4 0.49 14 173.6 20.98 3 22.64 45 32.7 0.92 17 18.2 0.52 13 181.4 23.67 4 23.46 39 32.5 0.94 19 18.4 0.53 12 179.8 22.95 5 23.48 45 34.5 0.96 19 19.5 0.54 13 154.8 14.88 6 23.53 42 33.5 0.93 18 17.4 0.47 9 156.3 20.92 7 23.79 43 33.0 0.92 26 18.7 0.57 14 172.8 13.85 8 24.07 41 32.0 0.96 23 18.8 0.59 17 187.3 24.93 9 24.07 44 31.2 0.93 24 19.9 0.47 14 184.2 26.06 10 24.29 52 35.0 0.93 21 18.6 0.38 10 134.3 17.43 11 24.85 48 32.8 1.02 17 19.0 0.49 17 189.5 18.90 12 24.90 50 35.5 0.92 31 21.1 0.36 13 171.6 16.07 13 25.18 51 34.5 1.08 26 19.1 0.50 15 173.7 23.21 14 25.35 47 34.6 1.08 21 18.2 0.49 13 176.4 20.11 15 25.35 50 35.5 0.92 28 21.1 0.43 14 183.0 18.54 16 25.36 51 34.9 1.08 24 19.0 0.48 15 179.0 20.87 17 25.39 39 34.9 1.00 26 19.2 0.42 11 157.7 19.35 18 25.66 54 34.8 1.10 24 18.4 0.53 13 199.0 22.53 19 25.66 46 35.0 0.90 26 18.7 0.48 15 187.1 24.74 20 25.85 52 36.8 0.95 32 19.7 0.50 11 147.7 21.75 Ave 24.32 46 33.9 0.97 23 18.9 0.49 13 172.3 20.64 +/- 1.25 5 1.7 0.06 4 1.1 0.06 2 15.7 3.25 Min 20.96 39 29.5 0.90 17 16.4 0.36 9 134.3 13.85 Max 25.85 54 36.8 1.10 32 21.1 0.59 17 199.0 26.06 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.30 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HN PHE 60 - HN ASN 65 5.37 9 0.22 0.67 ++ ++ + + +*+ # peak 324 # SUP 2.53 Upper HN ASN 65 - QG2 THR 68 4.22 11 0.30 0.76 ++ + + ++++ + *+ # peak 421 # SUP 2.13 Upper HN ASP- 62 - HN ASN 65 4.77 9 0.33 0.72 + + + +* + + + + # peak 422 # SUP 2.94 Upper HB3 TYR 59 - HN ILE 61 4.59 19 0.52 0.81 +++++++ +*++++++++++ # peak 461 # SUP 3.71 Upper HN ILE 61 - QD1 ILE 61 4.48 10 0.29 0.46 +++ + + *+ + + + # peak 462 # SUP 6.21 HN ILE 61 - HG LEU 66 # SUP 0.56 Upper HB THR 68 - HN HIS 69 3.85 15 0.34 0.48 +++ + +++++++ + *++ # peak 486 # SUP 4.35 Upper HB3 LYS+ 67 - HN HIS 69 4.82 14 0.39 0.60 ++ ++ +* +++++++ + # peak 492 # SUP 6.41 Upper HN ASP- 42 - QD2 LEU 45 2.89 18 0.69 0.96 ++++*++++++++ +++++ # peak 504 # SUP 0.02 Upper HN ASP- 42 - QD2 LEU 50 5.29 6 0.14 0.47 + ++ +* + # peak 507 # SUP 1.87 Upper HN HIS 75 - HB3 LYS+ 76 3.69 20 0.50 0.66 +++++++++++++*++++++ # peak 519 # SUP 4.89 HN HIS 75 - HB3 LYS+ 77 # SUP 4.29 Upper HN LEU 79 - HG LEU 79 3.81 9 0.25 0.50 ++ + ++++*+ # peak 585 # SUP 7.81 Upper HN LEU 50 - HB3 ARG+ 52 5.05 11 0.37 0.91 +++ ++ + *+++ + # peak 602 # SUP 0.57 Upper HN HIS 69 - HN SER 72 5.50 18 0.49 0.77 *++++++ ++ +++++++++ # peak 632 # SUP 2.00 Upper HN ARG+ 71 - HD3 ARG+ 71 4.75 14 0.35 0.57 +++ +++++* + +++ + # peak 647 # SUP 4.99 Upper HB3 ASP- 62 - HN SER 63 3.63 11 0.25 0.49 +++ + + + * + +++ # peak 679 # SUP 3.08 HB2 PHE 60 - HN SER 63 # SUP 0.75 Upper HN GLY 48 - HA1 GLY 49 4.42 12 0.31 0.49 *++++ + ++ ++ ++ # peak 694 # SUP 3.62 Upper HN GLY 47 - HA1 GLY 49 5.27 18 0.60 0.81 ++++++++++ *+++++++ # peak 707 # SUP 1.89 Upper QG2 ILE 61 - HN LEU 66 4.04 9 0.26 0.49 ++ + + +*+ + + # peak 713 # SUP 1.97 Upper HN ARG+ 52 - HG LEU 66 4.17 13 0.41 0.94 + +++++ ++ +* + ++ # peak 737 # SUP 1.98 QD1 LEU 50 - HN ARG+ 52 # SUP 1.60 Upper HN ARG+ 52 - HN CYS 53 4.11 15 0.33 0.42 + ++ +*++ ++++++++ # peak 741 # SUP 3.61 Upper HN CYS 53 - QB ALA 55 4.25 18 0.49 0.79 +++++*+++++++++ ++ + # peak 755 # SUP 1.73 HN CYS 53 - HG2 ARG+ 78 # SUP 1.67 Upper HA PRO 43 - HN LEU 45 4.77 8 0.35 1.02 + + +* ++ + + # peak 789 # SUP 1.89 Upper HG LEU 54 - HN ALA 55 4.66 8 0.28 0.77 + + * + + + ++ # peak 799 # SUP 5.67 Upper HN TYR 59 - QE PHE 60 4.85 6 0.21 0.63 + + + ++ * # peak 820 # SUP 5.48 Upper QD2 LEU 45 - HN GLY 49 2.90 7 0.21 0.56 + ++ + ++ * # peak 868 # SUP 1.73 Upper HE ARG+ 58 - HB2 PHE 60 4.43 8 0.25 0.66 + +* + + + ++ # peak 1172 # SUP 0.88 HB3 CYS 53 - HE ARG+ 58 # SUP 0.23 Upper HE ARG+ 58 - HN ASP- 62 4.94 15 0.47 0.72 *+ + ++ ++ ++++++ ++ # peak 1334 # SUP 1.33 Upper HA LYS+ 73 - HD3 LYS+ 73 3.97 14 0.41 0.72 ++++ * +++ +++++ + # peak 188 # SUP 4.56 Upper HD3 ARG+ 71 - HD3 LYS+ 73 2.91 6 0.24 0.37 + + + +* + # peak 476 # SUP 0.75 Upper HB3 SER 72 - HB3 LYS+ 73 3.14 19 0.45 0.59 +++++ +*++++++++++++ # peak 638 # SUP 0.02 HA ARG+ 71 - HB3 LYS+ 73 # SUP 0.02 HB3 SER 72 - HB3 LYS+ 76 # SUP 0.02 HA PHE 41 - HB2 LYS+ 80 # SUP 0.02 HA SER 72 - HB3 LYS+ 73 # SUP 0.02 HA SER 72 - HB3 LYS+ 76 # SUP 0.02 Upper HD2 PRO 46 - HB2 ARG+ 52 4.24 12 0.38 0.71 ++++ ++ + +* +++ # peak 956 # SUP 0.68 HD2 PRO 46 - HG LEU 50 # SUP 0.93 Upper HB2 LEU 54 - HG3 ARG+ 71 3.10 15 0.45 0.96 ++ +++*+++++ ++ + + # peak 1112 # SUP 3.84 HB3 LEU 54 - HG3 ARG+ 71 # SUP 3.08 Upper HA ARG+ 52 - HG2 ARG+ 78 4.99 10 0.40 1.08 + +++ + +++* + # peak 1210 # SUP 1.13 HA ARG+ 52 - QB ALA 55 # SUP 0.64 Upper HG LEU 45 - HB3 LEU 50 3.22 15 0.55 1.08 ++ +++++++*+ ++ ++ # peak 1256 # SUP 3.75 Upper HG LEU 45 - QD2 LEU 50 3.82 6 0.28 0.82 + ++ *+ + # peak 1260 # SUP 3.75 Upper HG LEU 45 - HG LEU 50 3.53 6 0.15 0.62 + * + ++ + # peak 1272 # SUP 5.34 Upper HG LEU 45 - QD1 LEU 50 4.10 9 0.34 0.95 + + + ++ + ++* # peak 1341 # SUP 3.75 Upper HA LEU 79 - HA LYS+ 80 3.72 20 0.91 0.93 +++++++++*++++++++++ # peak 1405 # SUP 0.02 HA LEU 79 - HA GLN 81 # SUP 0.02 HA LEU 50 - HA LEU 79 # SUP 0.02 HA LEU 54 - HA LEU 79 # SUP 0.02 Upper HB3 LYS+ 67 - HB3 PHE 70 4.64 20 0.51 0.73 ++++++++++++++*+++++ # peak 1507 # SUP 2.31 Upper HA PHE 70 - QE PHE 70 3.57 20 0.67 0.84 ++++++++++++++++++*+ # peak 1512 # SUP 5.28 Upper HA PHE 70 - HZ PHE 70 5.13 20 0.77 0.87 +++++++++++++++*++++ # peak 1516 # SUP 4.12 Upper HA PHE 60 - HB ILE 61 4.81 15 0.49 0.67 ++++ * ++++ ++ + +++ # peak 1577 # SUP 3.39 HA TYR 59 - HB ILE 61 # SUP 2.00 Upper HG12 ILE 61 - HA ASP- 62 4.89 6 0.19 0.97 + + + + * + # peak 1583 # SUP 3.78 Upper HN ILE 61 - HG13 ILE 61 4.12 18 0.49 0.64 ++++++++*+++++++ + + # peak 1590 # SUP 7.95 Upper HB3 PHE 41 - HN LEU 50 4.02 11 0.30 0.55 ++ + +* + ++++ + # peak 1616 # SUP 3.03 HB2 PHE 41 - HN LEU 50 # SUP 3.48 Upper HB3 ASP- 42 - HB3 LEU 45 4.81 6 0.21 0.36 + *++ + + # peak 1703 # SUP 3.87 Upper HB3 ASP- 42 - HB2 LEU 45 5.05 12 0.32 0.55 +++ +* +++++ ++ # peak 1705 # SUP 3.85 Upper HB3 LYS+ 77 - HG2 ARG+ 78 4.29 15 0.45 0.75 ++*+++++ +++++ ++ # peak 1731 # SUP 3.49 Upper HB2 ARG+ 52 - HB3 TYR 59 4.94 11 0.36 0.91 + + ++ *+ + + +++ # peak 1768 # SUP 1.77 HG LEU 50 - HB3 TYR 59 # SUP 0.45 HB3 ASP- 44 - HG LEU 50 # SUP 0.36 Upper HD2 ARG+ 58 - HB2 TYR 59 3.18 7 0.20 0.52 +++ + * + + # peak 1772 # SUP 4.71 HB2 TYR 59 - HB2 PHE 60 # SUP 3.80 HB2 TYR 59 - HB3 ASP- 62 # SUP 1.23 Upper HA LEU 45 - HB2 TYR 59 5.00 11 0.31 0.51 * + + ++ + +++++ # peak 1779 # SUP 2.37 Upper HN PHE 60 - HB3 ASN 65 3.86 13 0.33 0.65 +++ + ++ +++ +*+ + # peak 1787 # SUP 3.11 Upper HN ALA 55 - HB2 CYS 56 4.90 14 0.34 0.59 + ++ +++ ++++ + +*+ # peak 1826 # SUP 3.20 Upper HB3 TYR 59 - QD PHE 60 3.89 7 0.23 0.53 ++ ++ + * + # peak 109 # SUP 5.96 QD PHE 60 - HB2 HIS 69 # SUP 1.43 Upper QD PHE 60 - QD1 LEU 66 3.87 10 0.25 0.75 +* +++++ + + + # peak 113 # SUP 2.56 Upper HN LEU 66 - QE PHE 70 4.16 20 0.48 0.93 +++++++++++++++*++++ # peak 166 # SUP 3.00 Upper QD TYR 59 - HZ PHE 70 4.81 6 0.24 0.58 + *+ + ++ # peak 175 # SUP 1.42 Upper HB2 PHE 60 - HZ PHE 70 4.38 20 0.59 0.76 +++++++++*++++++++++ # peak 179 # SUP 1.00 HB3 HIS 69 - HZ PHE 70 # SUP 3.14 HB2 CYS 53 - HZ PHE 70 # SUP 0.68 HB2 TYR 59 - HZ PHE 70 # SUP 1.29 HD2 ARG+ 58 - HZ PHE 70 # SUP 0.83 HZ PHE 70 - HB3 HIS 75 # SUP 0.71 Upper HB3 CYS 53 - HZ PHE 70 4.54 19 0.53 1.00 ++++++++++++++++*+ + # peak 180 # SUP 1.47 HB2 PHE 60 - HZ PHE 70 # SUP 1.00 Upper HB3 LYS+ 67 - HZ PHE 70 5.23 15 0.39 0.73 ++++* ++ +++ + ++++ # peak 184 # SUP 1.92 Angle PHI PHE 41 238.00 286.00 7 3.86 7.59 +++ + + * + Angle PSI PHE 41 114.00 136.00 18 7.98 14.88 ++++*++++ +++++ ++++ Angle PSI PRO 46 122.00 150.00 11 5.43 10.81 ++ *++ + + ++ ++ Angle PSI HIS 51 112.00 150.00 14 7.40 14.63 +++++ ++ ++++ *+ + Angle PSI LEU 54 313.00 343.00 9 5.32 9.91 + ++ + +++* + Angle PHI ALA 55 283.00 303.00 8 4.57 9.19 +++ + ++ + * Angle PHI TYR 59 206.00 254.00 9 4.77 11.14 + + * ++ + +++ Angle PSI PHE 60 142.00 176.00 20 20.27 26.06 ++++++++*+++++++++++ Angle PHI THR 64 280.00 300.00 13 7.35 14.96 ++ ++ + * +++++ ++ Angle PSI THR 64 309.00 329.00 14 11.25 22.93 +++ + +* + ++ +++++ Angle PHI ASN 65 287.00 307.00 7 3.15 8.82 + + + + ++* Angle PHI LEU 66 285.00 305.00 9 3.81 8.44 *++ ++ + + + + Angle PSI LEU 66 307.00 327.00 12 6.62 19.35 ++ +++++ ++*+ + Angle PHI HIS 69 285.00 305.00 20 12.53 15.69 ++*+++++++++++++++++ Angle PSI HIS 69 311.00 331.00 20 9.91 13.12 +++++*++++++++++++++ Angle PSI LYS+ 77 308.00 328.00 7 3.84 9.26 + +++ + *+ Angle PSI ARG+ 78 312.00 332.00 8 4.03 9.54 + + +++ *+ + Angle PSI LEU 79 310.00 330.00 9 4.71 9.47 ++ ++ *+ ++ + 60 violated distance constraints. 18 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 1.06 +/- 0.25 A (0.65..1.52 A) Average heavy atom RMSD to mean : 1.59 +/- 0.21 A (1.21..1.98 A)