Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 23.87 41 32.6 1.08 25 19.2 0.40 8 135.4 20.55 2 24.26 49 34.3 1.15 16 16.6 0.57 12 153.6 24.87 3 24.27 42 35.0 0.98 18 18.4 0.46 10 159.0 20.07 4 24.98 49 36.2 1.40 19 18.7 0.37 14 185.9 24.46 5 25.16 46 35.3 1.21 24 18.1 0.49 7 138.6 27.06 6 25.75 44 35.6 1.08 21 18.9 0.44 12 193.5 26.49 7 25.90 44 34.2 0.96 18 19.4 0.59 13 179.7 23.04 8 25.95 51 35.0 1.10 18 20.1 0.44 9 159.5 26.25 9 26.16 47 37.1 0.94 21 19.3 0.51 15 169.1 18.43 10 26.26 43 34.8 1.17 16 16.3 0.58 14 201.7 31.50 11 26.31 48 37.2 0.99 20 17.7 0.61 11 147.6 20.71 12 26.52 50 36.1 1.02 25 19.0 0.53 14 170.9 19.53 13 26.93 47 37.2 1.09 21 20.6 0.48 12 183.8 20.79 14 27.55 50 36.1 0.96 32 22.4 0.44 13 190.8 24.13 15 28.08 49 36.0 1.13 25 19.3 0.39 15 214.7 20.25 16 28.28 48 38.0 1.02 22 20.0 0.60 17 209.6 23.80 17 28.35 54 39.1 1.09 23 20.0 0.37 13 168.8 20.92 18 28.71 48 38.0 1.27 23 20.9 0.55 10 166.9 25.55 19 28.82 43 35.2 1.24 17 17.1 0.53 14 246.5 28.52 20 28.86 50 38.0 1.03 28 20.7 0.41 14 178.2 24.38 Ave 26.55 47 36.0 1.10 22 19.1 0.49 12 177.7 23.56 +/- 1.56 3 1.5 0.12 4 1.5 0.08 2 26.5 3.32 Min 23.87 41 32.6 0.94 16 16.3 0.37 7 135.4 18.43 Max 28.86 54 39.1 1.40 32 22.4 0.61 17 246.5 31.50 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 QG2 THR 68 - HN PHE 70 4.11 7 0.29 0.51 ++ + *+ + + # peak 242 # SUP 2.78 HN THR 64 - QG2 THR 68 # SUP 1.22 Upper HN PHE 60 - HN ASN 65 5.43 6 0.22 0.59 + + + + +* # peak 324 # SUP 2.56 HN HIS 51 - HN PHE 60 # SUP 1.12 Upper HG3 ARG+ 71 - HN LYS+ 73 4.62 19 0.53 0.75 ++++++++++*++++++++ # peak 407 # SUP 1.92 HN LYS+ 73 - HB3 LYS+ 77 # SUP 0.26 Upper HN ASN 65 - HD22 ASN 65 4.29 12 0.36 0.91 +++ ++* +++ +++ # peak 417 # SUP 5.59 Upper HB3 PHE 41 - HN HIS 51 5.39 8 0.25 0.85 + * + + + + ++ # peak 441 # SUP 2.11 HN HIS 51 - HB2 PHE 60 # SUP 1.98 HB2 PHE 41 - HN HIS 51 # SUP 0.95 Upper HB3 TYR 59 - HN ILE 61 4.63 17 0.47 0.94 *++ + +++ ++++++++++ # peak 461 # SUP 3.94 HN ILE 61 - HB2 HIS 69 # SUP 0.61 Upper HB3 ASN 65 - HN LYS+ 67 4.98 15 0.37 0.58 + +++* ++++ ++ ++++ # peak 569 # SUP 3.07 HB2 PHE 60 - HN LYS+ 67 # SUP 1.14 Upper HG3 ARG+ 78 - HN LEU 79 4.30 7 0.25 0.80 + +*+ + ++ # peak 582 # SUP 5.60 Upper HN LEU 50 - HB3 ARG+ 52 5.10 8 0.22 0.68 +++ *++++ # peak 602 # SUP 0.57 HN LEU 50 - HG2 ARG+ 78 # SUP 0.02 Upper HN HIS 69 - HN SER 72 5.50 19 0.49 0.74 ++++++ ++++++++++++* # peak 632 # SUP 2.00 Upper HN SER 72 - HA HIS 75 5.25 6 0.20 0.55 + + + + + * # peak 634 # SUP 2.31 Upper HN ARG+ 58 - HB2 PHE 60 4.96 7 0.22 0.49 + * + ++ + + # peak 661 # SUP 3.96 HB3 CYS 53 - HN ARG+ 58 # SUP 1.06 Upper HN LEU 66 - HA LYS+ 67 4.14 17 0.43 0.65 +++++++ +++++ *+ +++ # peak 716 # SUP 8.58 HN LEU 66 - HA THR 68 # SUP 2.00 HN LEU 66 - HA PHE 70 # SUP 2.28 HB3 SER 63 - HN LEU 66 # SUP 0.13 Upper HN ARG+ 52 - HB2 LEU 79 4.34 6 0.19 0.70 + ++ * + + # peak 739 # SUP 2.63 HN ARG+ 52 - HG2 ARG+ 78 # SUP 0.93 Upper HN ARG+ 52 - QD TYR 59 5.16 12 0.35 0.77 +++ + +++ ++ + +* # peak 748 # SUP 3.59 Upper HN ARG+ 52 - QD2 LEU 79 5.43 6 0.18 0.76 + ++++ * # peak 749 # SUP 0.78 HN ARG+ 52 - QD2 LEU 66 # SUP 0.02 Upper HN CYS 53 - HN ARG+ 58 4.52 6 0.16 0.49 + + + + + * # peak 757 # SUP 0.80 HN LEU 50 - HN CYS 53 # SUP 0.46 Upper HA PRO 43 - HN LEU 45 4.81 8 0.27 0.87 * ++++ + + + # peak 789 # SUP 1.89 Upper HN TYR 59 - HB2 PHE 60 4.86 20 0.87 1.40 +++*++++++++++++++++ # peak 821 # SUP 6.81 Upper HA TYR 59 - HN ASP- 62 5.15 20 0.53 0.79 +++*++++++++++++++++ # peak 887 # SUP 2.01 Upper HA GLU- 40 - HN PHE 41 3.26 6 0.16 0.38 + ++ * ++ # peak 931 # SUP 3.12 Upper HN GLU- 40 - HN LEU 79 5.04 12 0.43 0.93 + ++ ++ ++ +*+++ # peak 1292 # SUP 0.85 Upper HA LYS+ 80 - HD3 LYS+ 80 4.02 12 0.31 0.60 ++ +++ *++++ ++ # peak 218 # SUP 5.02 HG3 LYS+ 76 - HA LYS+ 80 # SUP 0.64 Upper HA LEU 50 - QD2 LEU 50 3.14 8 0.36 0.96 ++ + *+ + ++ # peak 319 # SUP 5.98 Upper QD1 LEU 54 - HB3 LEU 66 3.17 10 0.31 0.65 + ++ + + + *+ ++ # peak 522 # SUP 6.65 Upper QD2 LEU 54 - HB3 LEU 66 3.33 18 0.47 0.67 +++*++ ++++++++ ++++ # peak 523 # SUP 5.48 Upper HB3 SER 72 - HB3 LYS+ 73 3.01 20 0.58 0.76 ++++++*+++++++++++++ # peak 638 # SUP 3.19 HA SER 72 - HB3 LYS+ 73 # SUP 3.29 HB3 SER 72 - HB3 LYS+ 76 # SUP 1.69 Upper HD2 PRO 46 - HG LEU 50 4.07 12 0.32 0.75 + ++ + +*++ +++ + # peak 956 # SUP 1.55 HD2 PRO 46 - HB2 ARG+ 52 # SUP 0.36 Upper HB2 PHE 60 - HB3 ASN 65 2.54 17 0.53 0.92 +++ +++ +++++++++ *+ # peak 1090 # SUP 4.67 Upper HG LEU 45 - HB3 LEU 50 3.09 10 0.39 1.27 + + + + ++ ++* + # peak 1256 # SUP 6.91 Upper HA LEU 54 - HB3 LEU 66 3.14 19 0.63 0.87 +++++++++++++* +++++ # peak 1349 # SUP 7.06 Upper HB3 LEU 66 - HA PHE 70 4.47 10 0.30 0.53 + +++++* + + + # peak 1504 # SUP 1.86 HA PHE 70 - HG3 ARG+ 71 # SUP 4.79 Upper HB3 LYS+ 67 - HB3 PHE 70 4.46 8 0.27 0.67 + * ++++ + + # peak 1507 # SUP 2.07 HB3 LEU 66 - HB3 PHE 70 # SUP 3.50 HB3 PHE 70 - HB3 LYS+ 76 # SUP 0.09 Upper HN HIS 69 - HA PHE 70 4.43 20 0.61 0.64 ++++++++++++++*+++++ # peak 1514 # SUP 5.44 Upper HA PHE 60 - HB ILE 61 4.62 15 0.47 0.92 ++ +++++++ +*++ ++ # peak 1577 # SUP 4.34 HA TYR 59 - HB ILE 61 # SUP 2.47 Upper HG12 ILE 61 - HA ASP- 62 4.69 8 0.30 1.02 + + ++*+ ++ # peak 1583 # SUP 4.24 Upper HG12 ILE 61 - HA ASN 65 4.77 7 0.31 0.89 + ++ ++ + * # peak 1584 # SUP 1.24 Upper HN ILE 61 - HG13 ILE 61 3.95 14 0.38 0.76 ++++ +++ + ++ ++* + # peak 1590 # SUP 8.05 Upper HN GLU- 40 - HB2 PHE 41 4.30 13 0.33 0.69 + ++ + + +++++++* # peak 1618 # SUP 1.55 HN GLU- 40 - HB3 PHE 41 # SUP 2.25 Upper HN ALA 55 - HB3 LEU 66 4.28 17 0.44 0.75 ++++++++++ ++*++++ # peak 1638 # SUP 4.46 Upper HB3 LEU 66 - HA LYS+ 67 4.01 20 0.78 0.94 ++++++++++*+++++++++ # peak 1644 # SUP 7.87 Upper HB2 LEU 66 - HA LYS+ 67 4.30 8 0.26 0.72 ++ * + ++ ++ # peak 1646 # SUP 7.74 HB3 SER 63 - HB2 LEU 66 # SUP 0.36 Upper HB3 ASP- 42 - HB2 LEU 45 4.85 6 0.16 0.57 + + * + + + # peak 1705 # SUP 4.74 Upper HA CYS 53 - HB3 LEU 66 4.64 10 0.27 0.42 +* +++ + + ++ + # peak 1719 # SUP 3.03 Upper HB3 LYS+ 77 - HG2 ARG+ 78 4.12 8 0.26 0.79 ++* + ++ + + # peak 1731 # SUP 2.94 HB3 LYS+ 76 - HG2 ARG+ 78 # SUP 1.09 HB3 LEU 66 - HG2 ARG+ 78 # SUP 0.02 Upper HB2 ARG+ 52 - HB2 TYR 59 4.83 15 0.48 0.92 ++++ ++ +++*++ ++ + # peak 1767 # SUP 2.43 HG LEU 50 - HB2 TYR 59 # SUP 1.20 Upper HB2 ARG+ 52 - HB3 TYR 59 4.74 16 0.41 0.74 *+ + + ++++++++++++ # peak 1768 # SUP 3.41 HG LEU 50 - HB3 TYR 59 # SUP 2.16 HB3 ASP- 44 - HG LEU 50 # SUP 0.45 Upper HD2 ARG+ 58 - HB2 TYR 59 3.05 16 0.52 0.92 ++++++++++++ + ++ * # peak 1772 # SUP 5.66 HB2 TYR 59 - HB2 PHE 60 # SUP 5.04 Upper HN PHE 60 - HB3 ASN 65 3.71 20 0.90 1.15 +++++++++++++++++*++ # peak 1787 # SUP 3.10 Upper QD2 LEU 45 - HB3 LEU 50 3.54 8 0.30 0.87 + + * ++ + + + # peak 1893 # SUP 3.45 Upper HA1 GLY 49 - QD TYR 59 4.70 10 0.28 0.97 +++ ++ ++ *+ + # peak 85 # SUP 2.17 Upper QD1 LEU 45 - QD TYR 59 4.68 11 0.41 1.11 ++ + ++ + +++ *+ # peak 93 # SUP 3.61 QD TYR 59 - QD1 LEU 79 # SUP 0.96 Upper QD PHE 60 - QD1 LEU 66 4.00 7 0.30 0.86 * ++ + + + + # peak 113 # SUP 4.50 Upper HG LEU 66 - QD PHE 70 4.53 9 0.25 0.64 + * ++ + ++ ++ # peak 139 # SUP 2.57 QD1 ILE 61 - QD PHE 70 # SUP 0.15 Upper QD1 LEU 66 - QD PHE 70 4.51 14 0.32 0.60 + + +++ + ++ +*+ +++ # peak 141 # SUP 4.35 Upper HB3 TYR 59 - QE PHE 60 4.73 17 0.47 0.82 +++ +++*+++++ +++++ # peak 154 # SUP 7.50 QE PHE 60 - HB2 HIS 69 # SUP 1.82 Upper HN LEU 66 - QE PHE 70 4.30 20 0.48 0.81 +++++++++++++++++++* # peak 166 # SUP 3.85 Upper HB3 TYR 59 - HZ PHE 60 5.49 9 0.34 0.87 + + ++ * + ++ + # peak 188 # SUP 5.06 HZ PHE 60 - HB2 HIS 69 # SUP 0.94 HZ PHE 41 - HG3 GLN 81 # SUP 0.09 Upper QD1 LEU 45 - QE TYR 59 4.29 8 0.18 0.56 + ++ * + ++ + # peak 228 # SUP 2.00 QE TYR 59 - QD1 LEU 79 # SUP 0.87 Angle PHI PHE 41 238.00 286.00 8 5.46 17.66 + + + + *+++ Angle PSI HIS 51 112.00 150.00 16 7.79 20.25 +++ +++++++ ++*+ ++ Angle PHI CYS 53 265.00 307.00 10 5.30 16.68 + + + + ++ *+ ++ Angle PHI LEU 54 289.00 309.00 14 6.95 14.47 ++* ++++++ ++ ++ + Angle PSI ARG+ 58 142.00 170.00 20 22.79 27.06 ++++*+++++++++++++++ Angle PHI PHE 60 220.00 256.00 10 6.69 20.22 +++ + + ++ ++ * Angle PSI PHE 60 142.00 176.00 9 10.06 31.50 + + * +++ + ++ Angle PSI THR 64 309.00 329.00 15 6.78 16.42 + + +++ ++++ ++++ *+ Angle PSI ASN 65 309.00 335.00 8 4.05 9.46 + * ++ + + ++ Angle PHI LEU 66 285.00 305.00 16 9.65 16.63 + + +++ ++++ +++++*+ Angle PSI THR 68 309.00 329.00 9 4.76 10.27 + + ++ * ++ + + Angle PHI PHE 70 266.00 302.00 7 4.11 9.35 + + *+ + + + Angle PHI LYS+ 73 291.00 311.00 9 3.91 7.30 + +*+ ++ ++ + Angle PHI HIS 75 286.00 306.00 9 4.88 9.92 + ++ ++ + +*+ Angle PSI LYS+ 76 310.00 330.00 14 7.40 16.81 + ++ +++++ ++++*+ Angle PHI LYS+ 77 285.00 305.00 12 6.81 16.20 + ++ ++ ++ ++++* Angle PSI LEU 79 310.00 330.00 12 6.12 12.85 + + ++++ + ++* + + Angle PHI LYS+ 80 286.00 306.00 7 4.33 9.47 + + + + *+ + 59 violated distance constraints. 18 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 1.18 +/- 0.26 A (0.83..1.98 A) Average heavy atom RMSD to mean : 1.80 +/- 0.30 A (1.50..2.86 A)