Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 17.06 73 24.3 0.93 18 16.6 0.36 12 157.6 12.91 2 17.35 68 25.3 1.00 23 16.4 0.45 9 142.0 11.45 3 17.53 74 25.9 0.83 21 18.3 0.37 11 137.2 19.81 4 17.90 72 26.0 1.04 21 17.9 0.38 14 148.3 13.60 5 18.03 69 25.0 0.88 17 18.6 0.53 9 151.3 17.39 6 18.26 82 26.3 0.87 25 16.7 0.39 13 153.5 12.90 7 18.34 74 26.7 0.87 18 17.3 0.43 15 157.5 11.69 8 18.49 65 24.1 0.98 21 18.0 0.43 14 178.1 17.22 9 18.51 66 23.9 0.86 25 18.5 0.55 11 155.9 19.20 10 18.64 78 27.4 0.85 18 17.3 0.42 9 127.1 13.44 11 18.65 74 27.1 1.15 18 15.2 0.46 11 164.5 14.39 12 18.72 74 26.4 0.83 22 18.7 0.40 16 178.0 13.98 13 18.78 70 25.4 0.97 21 18.6 0.47 14 189.2 16.78 14 18.82 78 28.0 0.77 23 17.8 0.45 11 147.1 12.46 15 18.85 69 24.6 0.87 22 19.4 0.52 19 170.5 12.34 16 18.91 77 26.5 0.96 22 18.1 0.45 14 164.4 20.34 17 18.91 73 27.0 1.07 16 16.3 0.36 13 158.8 18.95 18 18.98 72 26.7 1.03 17 16.1 0.45 15 169.3 16.97 19 19.05 69 26.0 1.26 19 15.2 0.43 13 162.6 14.47 20 19.17 71 25.4 1.03 18 17.6 0.52 11 177.8 17.58 Ave 18.45 72 25.9 0.95 20 17.4 0.44 13 159.5 15.39 +/- 0.58 4 1.1 0.12 3 1.2 0.06 2 14.9 2.81 Min 17.06 65 23.9 0.77 16 15.2 0.36 9 127.1 11.45 Max 19.17 82 28.0 1.26 25 19.4 0.55 19 189.2 20.34 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 GLU- 40 - HB2 LYS+ 80 3.75 17 0.18 0.37 +++++++ + +*+++++++ # peak 272 # SUP 0.02 Upper HN ASP- 74 - HG3 LYS+ 76 4.90 6 0.06 0.25 + + + * + + # peak 310 # SUP 1.93 HN ASP- 74 - HD3 LYS+ 76 # SUP 1.44 Upper HN PHE 60 - QE PHE 60 4.95 20 0.30 0.59 ++++++++++++++++*+++ # peak 319 # SUP 5.09 Upper HG3 PRO 46 - HN PHE 60 4.47 14 0.19 0.37 +++++ *++++++ ++ # peak 325 # SUP 0.96 HN PHE 60 - HB ILE 61 # SUP 4.61 Upper HB2 ARG+ 52 - HN LEU 54 4.86 19 0.45 0.93 *++++++++++++++ ++++ # peak 400 # SUP 2.06 HN LEU 54 - HD2 LYS+ 76 # SUP 0.65 HN LEU 54 - HG2 LYS+ 67 # SUP 0.34 Upper HG3 ARG+ 71 - HN LYS+ 73 4.62 11 0.14 0.48 + *+++ + + ++ ++ # peak 407 # SUP 1.60 HB3 LEU 66 - HN LYS+ 73 # SUP 0.48 HB3 LYS+ 67 - HN LYS+ 73 # SUP 0.17 Upper HN ASN 65 - HB2 LEU 66 5.11 10 0.10 0.26 +++ + ++ +*+ + # peak 425 # SUP 5.16 QG2 ILE 61 - HN ASN 65 # SUP 3.52 Upper HN HIS 51 - HN ARG+ 52 4.42 11 0.11 0.20 + ++ ++ ++ ++ +* # peak 438 # SUP 4.04 Upper HN HIS 51 - HB3 TYR 59 5.12 11 0.18 0.65 ++ + + ++ +*+ ++ # peak 439 # SUP 1.09 Upper HB3 TYR 59 - HN ILE 61 4.63 20 0.82 0.97 ++++++++++++*+++++++ # peak 461 # SUP 2.63 Upper HN HIS 69 - HB3 PHE 70 4.82 20 0.40 0.52 +++++++++++++++++++* # peak 491 # SUP 5.37 Upper HN ASP- 42 - HD2 PRO 43 4.59 15 0.13 0.20 ++++ +++*+++++ ++ # peak 501 # SUP 4.30 Upper HN HIS 75 - HB3 LYS+ 76 3.73 20 0.33 0.56 +*++++++++++++++++++ # peak 519 # SUP 5.22 HN HIS 75 - HB3 LYS+ 77 # SUP 4.02 HN HIS 75 - HB2 ARG+ 78 # SUP 1.62 Upper HG LEU 79 - HN LYS+ 80 4.58 9 0.22 0.77 + + +++ *+ + + # peak 550 # SUP 7.65 Upper HG3 ARG+ 78 - HN LYS+ 80 3.98 20 0.40 0.62 *+++++++++++++++++++ # peak 551 # SUP 3.34 Upper HN LYS+ 67 - QE PHE 70 5.09 10 0.13 0.28 ++ + + *+ +++ + # peak 575 # SUP 3.66 Upper HN LEU 50 - HG LEU 50 3.91 6 0.11 0.43 + + + +*+ # peak 592 # SUP 6.88 Upper HG3 ARG+ 71 - HN SER 72 4.30 15 0.20 0.40 + ++++++*+++ ++ ++ # peak 626 # SUP 4.40 HB3 LEU 66 - HN SER 72 # SUP 2.25 Upper HN LEU 66 - HG2 LYS+ 67 5.04 12 0.21 0.60 + +++ +++++*++ # peak 725 # SUP 5.35 HB3 LEU 54 - HN LEU 66 # SUP 2.00 Upper HN ARG+ 52 - HN CYS 53 4.16 20 0.30 0.38 +*++++++++++++++++++ # peak 741 # SUP 4.50 Upper HN ARG+ 52 - HB2 PHE 60 5.05 8 0.13 0.71 ++ + ++ + * + # peak 745 # SUP 3.63 Upper HN CYS 53 - HB2 LEU 79 4.29 20 0.61 1.07 ++++++++++++++++*+++ # peak 755 # SUP 4.53 HN CYS 53 - QB ALA 55 # SUP 1.54 Upper HN CYS 53 - QE PHE 60 4.46 7 0.08 0.31 + +*+ ++ + # peak 758 # SUP 3.00 Upper HN LEU 45 - HG LEU 45 4.30 8 0.08 0.29 ++++ + +* + # peak 785 # SUP 7.54 Upper HG LEU 54 - HN ALA 55 4.71 10 0.35 0.80 + ++++ +*+ + + # peak 799 # SUP 6.04 Upper HN ALA 55 - HN ALA 57 4.88 20 0.61 1.26 ++++++++++++++++++*+ # peak 801 # SUP 3.90 Upper HN TYR 59 - QE PHE 60 4.90 10 0.12 0.27 +++ ++ +* ++ + # peak 820 # SUP 5.34 Upper HN ASP- 44 - HG LEU 45 4.90 15 0.16 0.35 ++++ ++++++* ++++ # peak 844 # SUP 3.78 Upper HN GLY 49 - HB3 LEU 50 4.81 9 0.08 0.27 + + + + ++ +* + # peak 865 # SUP 4.14 Upper HA PRO 46 - HN GLY 49 5.23 14 0.16 0.57 +++++++ ++ + + *++ # peak 871 # SUP 2.07 Upper HN GLY 49 - HG LEU 50 5.08 20 0.27 0.48 +++++++++*++++++++++ # peak 872 # SUP 5.43 Upper HN GLY 49 - QE TYR 59 5.16 8 0.13 0.45 + + + + ++ *+ # peak 873 # SUP 2.23 Upper HA GLU- 40 - HN PHE 41 3.26 20 0.30 0.38 +*++++++++++++++++++ # peak 931 # SUP 3.16 Upper QD2 LEU 54 - HN LEU 66 4.56 11 0.23 0.65 ++ *+ + ++ ++ ++ # peak 1518 # SUP 1.50 Upper QG2 THR 68 - HA HIS 69 3.54 17 0.23 0.44 ++ +++ +++++++++ +*+ # peak 51 # SUP 3.52 Upper HG LEU 45 - HA LEU 50 3.89 20 0.39 0.91 +++++++++++++++++*++ # peak 316 # SUP 2.25 Upper HA CYS 56 - HD3 ARG+ 58 5.50 6 0.10 0.23 * + + + ++ # peak 453 # SUP 0.24 HD3 ARG+ 58 - HA VAL 84 # SUP 0.02 Upper HB2 PHE 60 - HB3 ASN 65 2.40 19 0.28 0.51 +++++ +++++++++*++++ # peak 553 # SUP 5.71 Upper HG LEU 45 - HB2 TYR 59 5.06 13 0.23 0.54 + * + ++++++ ++++ # peak 822 # SUP 1.40 Upper QD2 LEU 54 - HD2 LYS+ 76 2.98 9 0.11 0.47 ++ + + +* + + + # peak 907 # SUP 1.34 HB2 ARG+ 52 - QD2 LEU 54 # SUP 3.66 QD2 LEU 54 - HG2 LYS+ 67 # SUP 1.29 Upper HB3 LEU 54 - HB3 LEU 66 3.01 10 0.16 0.52 *++ + ++ ++ + + # peak 1109 # SUP 4.61 HB2 LEU 54 - HB3 LEU 66 # SUP 4.67 Upper HG LEU 45 - QD2 LEU 50 3.92 14 0.21 0.49 ++ ++++++ ++ + *+ + # peak 1260 # SUP 2.25 Upper HA LEU 54 - HB3 LEU 66 3.85 20 0.64 1.00 +*++++++++++++++++++ # peak 1346 # SUP 4.35 HA ALA 55 - HB3 LEU 66 # SUP 2.48 HB3 LEU 66 - HB THR 68 # SUP 2.72 Upper HA SER 72 - HB3 SER 72 2.48 7 0.12 0.51 +*++ +++ # peak 1431 # SUP 1.31 HA ARG+ 71 - HA SER 72 # SUP 2.92 Upper HG2 LYS+ 77 - HA ARG+ 78 3.68 8 0.07 0.25 + + +++ *+ + # peak 1458 # SUP 3.81 HA ARG+ 78 - HG2 ARG+ 78 # SUP 5.45 HA LEU 54 - QB ALA 55 # SUP 5.19 HA LEU 54 - HG2 ARG+ 78 # SUP 1.72 Upper HN HIS 69 - HA PHE 70 4.73 20 0.32 0.35 ++++++++*+++++++++++ # peak 1514 # SUP 4.98 Upper HA PHE 60 - HB ILE 61 4.93 20 0.69 0.78 +++++*++++++++++++++ # peak 1577 # SUP 0.02 HA TYR 59 - HB ILE 61 # SUP 0.02 Upper HG12 ILE 61 - HA ASN 65 5.09 19 0.32 0.60 ++++++++++++ +++*+++ # peak 1584 # SUP 1.61 Upper HA GLU- 40 - HB3 PHE 41 4.49 13 0.14 0.26 +++ +++++ + * +++ # peak 1612 # SUP 2.84 HA GLU- 40 - HB2 PHE 41 # SUP 3.38 HB2 PHE 41 - HA PRO 43 # SUP 0.43 HB3 PHE 41 - HA PRO 43 # SUP 0.86 Upper HB2 PHE 41 - HN LEU 50 4.12 18 0.32 0.58 ++++++++++ +++*+++ + # peak 1616 # SUP 2.94 HB3 PHE 41 - HN LEU 50 # SUP 3.39 Upper HN GLU- 40 - HB3 PHE 41 4.59 17 0.23 0.61 ++++++ +++++*++ +++ # peak 1618 # SUP 1.66 HN GLU- 40 - HB2 PHE 41 # SUP 2.17 Upper HB3 LEU 66 - HA LYS+ 67 4.28 7 0.09 0.33 + * ++ ++ + # peak 1644 # SUP 6.89 HA SER 63 - HB3 LEU 66 # SUP 4.64 HB3 LEU 66 - HA PHE 70 # SUP 2.09 Upper HB2 LEU 66 - HA LYS+ 67 4.59 7 0.06 0.21 + + ++ * ++ # peak 1646 # SUP 6.56 HA SER 63 - HB2 LEU 66 # SUP 4.78 Upper HB2 ASP- 42 - HG LEU 45 4.85 7 0.06 0.20 +* + + +++ # peak 1701 # SUP 3.60 Upper HB3 ASP- 42 - HB2 LEU 45 5.18 17 0.34 0.54 ++ ++++++ ++*++++++ # peak 1705 # SUP 4.75 Upper QB ALA 55 - HB3 LEU 66 4.56 20 0.53 0.80 +++++*++++++++++++++ # peak 1721 # SUP 0.02 HB3 LEU 66 - HB2 LEU 79 # SUP 0.02 HB3 LEU 66 - HG2 ARG+ 78 # SUP 0.02 Upper QD2 LEU 54 - HD3 ARG+ 78 4.69 9 0.11 0.30 + *++ + + ++ + # peak 1735 # SUP 2.91 Upper HB2 ARG+ 52 - HB2 TYR 59 5.16 10 0.17 0.53 ++++ ++* + ++ # peak 1767 # SUP 2.04 HB2 TYR 59 - HB3 LEU 79 # SUP 0.57 Upper HB2 ARG+ 52 - HB3 TYR 59 5.06 16 0.31 0.68 ++++++ +++++++*++ # peak 1768 # SUP 2.45 HB3 TYR 59 - HB3 LEU 79 # SUP 0.43 Upper HN ASP- 62 - HB2 ASN 65 4.80 6 0.07 0.34 + * ++ + + # peak 1792 # SUP 0.75 Upper HA THR 68 - HA HIS 69 4.26 20 0.39 0.40 ++++++++++++++++++*+ # peak 1891 # SUP 3.84 Upper HA HIS 51 - HG LEU 66 4.09 18 0.46 0.85 ++++ +++ *++++++++++ # peak 1897 # SUP 2.23 Upper HG LEU 66 - HN LYS+ 67 4.55 8 0.09 0.29 *+ ++ + + ++ # peak 1903 # SUP 8.66 Upper QD1 LEU 66 - HN HIS 69 4.21 19 0.48 0.85 ++++++++++++ ++*++++ # peak 1910 # SUP 5.37 Upper HA SER 63 - HB3 LEU 66 3.97 17 0.42 0.94 +++++++ +++ ++++++* # peak 1965 # SUP 4.64 HA SER 63 - HB3 LYS+ 67 # SUP 2.20 Upper HA SER 63 - HB2 LEU 66 4.83 8 0.09 0.33 + + ++ +* ++ # peak 1966 # SUP 4.78 Upper HN ALA 55 - HB3 CYS 56 5.25 14 0.32 0.54 +*++++++ ++ +++ + # peak 2010 # SUP 4.20 Upper HB2 CYS 56 - HB2 ARG+ 58 5.19 7 0.12 0.58 * + + ++ ++ # peak 2020 # SUP 3.70 HB2 CYS 56 - QD2 LEU 82 # SUP 1.33 Upper HB3 CYS 56 - HB2 ARG+ 58 4.73 6 0.06 0.30 + +*++ + # peak 2023 # SUP 2.81 HB3 CYS 56 - QD2 LEU 82 # SUP 1.23 Upper HA1 GLY 47 - HA ILE 61 4.22 7 0.08 0.33 ++ ++ * + + # peak 2077 # SUP 1.43 Upper HD3 ARG+ 52 - QD2 LEU 54 4.32 14 0.23 0.54 + +++ ++*++++++ + # peak 2127 # SUP 2.17 Upper QD1 ILE 61 - HA ASP- 62 4.66 10 0.22 0.62 *++ + + +++++ # peak 2160 # SUP 5.28 HA1 GLY 47 - QD1 ILE 61 # SUP 0.75 Upper HB2 SER 72 - HE1 HIS 75 5.02 16 0.27 0.60 ++++* + + + ++++++++ # peak 49 # SUP 0.71 HA CYS 56 - HE1 HIS 75 # SUP 0.02 Upper HA HIS 75 - HE1 HIS 75 5.05 17 0.35 0.62 + ++++* +++++++++++ # peak 50 # SUP 1.10 Upper HE1 HIS 75 - HB2 ARG+ 78 4.52 9 0.08 0.26 * + + ++ ++++ # peak 54 # SUP 1.14 Upper HD2 ARG+ 58 - QD TYR 59 3.50 16 0.35 0.73 ++++ +++*+++++ + ++ # peak 88 # SUP 5.63 QD TYR 59 - HB2 PHE 60 # SUP 4.18 HB2 CYS 53 - QD TYR 59 # SUP 1.76 Upper QD TYR 59 - HB2 LEU 79 4.23 19 0.58 0.96 ++++++++ ++++++*++++ # peak 91 # SUP 1.80 Upper HB3 TYR 59 - QD PHE 60 3.78 19 0.37 0.68 +++++++++++++++*+++ # peak 109 # SUP 5.30 QD PHE 60 - HB2 HIS 69 # SUP 1.45 Upper QD PHE 60 - HB2 LEU 66 4.41 6 0.08 0.38 + + + * ++ # peak 112 # SUP 3.22 QD PHE 60 - QG2 ILE 61 # SUP 6.19 Upper QD1 LEU 66 - QD PHE 70 4.23 7 0.11 0.38 + + +* + ++ # peak 141 # SUP 4.15 Upper QE PHE 60 - HN LEU 66 4.13 13 0.33 0.71 +++ +++ ++ +*+ ++ # peak 148 # SUP 2.96 Upper QE PHE 60 - HG LEU 66 4.28 20 0.50 0.82 +++++*++++++++++++++ # peak 157 # SUP 3.96 QE PHE 60 - QD1 ILE 61 # SUP 5.43 Upper HN LEU 66 - QE PHE 70 4.04 11 0.16 0.44 * + ++++ +++++ # peak 166 # SUP 3.35 Upper QD1 LEU 66 - HZ PHE 70 4.47 10 0.46 1.15 ++ ++ *+ ++ ++ # peak 182 # SUP 3.37 Upper HZ PHE 60 - HB2 HIS 69 5.15 19 0.43 0.69 +++++++++++++* +++++ # peak 188 # SUP 1.15 HB3 TYR 59 - HZ PHE 60 # SUP 4.15 Angle PSI CYS 53 118.00 150.00 8 4.38 11.67 + ++ ++ ++ * Angle PHI ALA 55 283.00 303.00 20 14.06 20.34 +++++++++++++++*++++ Angle PSI ALA 55 318.00 342.00 12 5.79 9.78 + ++ *+++++ ++ + Angle PSI ARG+ 58 142.00 170.00 10 4.56 11.00 +++ ++ ++ + +* Angle PHI TYR 59 206.00 254.00 6 3.80 14.20 ++ + + + * Angle PSI PHE 60 142.00 176.00 8 4.67 7.99 + ++ + + *++ Angle PHI THR 64 280.00 300.00 6 3.75 7.88 + ++ +* + Angle PSI THR 64 309.00 329.00 16 8.78 17.58 +++++++ +++++ +++* Angle PSI ASN 65 309.00 335.00 16 7.86 13.61 + +++++*+ ++++ ++ ++ Angle PHI THR 68 284.00 304.00 19 9.85 17.37 +++++++++++++++*+++ Angle PSI THR 68 309.00 329.00 6 4.36 7.09 * + ++ ++ Angle PHI HIS 69 285.00 305.00 12 5.92 9.44 +*+ ++ + ++++ ++ Angle PSI HIS 69 311.00 331.00 20 8.18 11.09 ++++++++++++++*+++++ Angle PHI PHE 70 266.00 302.00 20 11.62 14.85 +++++++++++++++++*++ Angle PSI PHE 70 329.00 5.00 19 8.30 12.09 +++++*++++++++++ +++ Angle PHI LYS+ 76 285.00 305.00 6 3.95 13.26 + * + ++ + Angle PSI LYS+ 76 310.00 330.00 7 3.59 6.74 + + + + + + * Angle PHI LYS+ 77 285.00 305.00 10 4.18 9.48 + + +++* + ++ + 85 violated distance constraints. 18 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.61 +/- 0.14 A (0.42..0.91 A) Average heavy atom RMSD to mean : 1.15 +/- 0.17 A (0.91..1.50 A)