Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 58.35 28 58.2 1.93 49 33.8 0.75 28 369.4 23.02 2 58.86 34 61.3 1.56 48 33.5 0.63 25 364.6 35.08 3 59.64 28 59.5 1.57 59 34.8 0.82 29 378.9 21.97 4 59.82 27 58.5 1.62 51 36.9 0.67 27 376.1 28.14 5 59.89 29 58.1 1.83 49 33.4 0.60 26 390.6 36.60 6 60.36 29 61.5 1.39 57 35.7 0.54 30 384.0 33.65 7 60.73 30 59.6 1.45 57 39.2 0.63 26 332.9 21.91 8 61.48 32 63.4 1.65 51 35.6 0.59 25 354.4 24.53 9 61.60 30 61.1 1.66 60 38.2 0.69 28 344.2 19.59 10 61.83 28 57.3 2.03 52 38.0 0.66 30 411.3 41.94 11 62.05 26 59.8 1.76 47 32.4 0.70 30 435.7 28.44 12 62.07 35 64.8 1.56 52 34.7 0.46 28 368.7 29.24 13 62.08 30 61.6 1.91 63 40.2 0.74 27 328.9 27.04 14 62.11 35 61.4 1.45 55 35.6 0.54 29 398.7 35.57 15 62.76 32 62.1 1.81 59 37.1 0.56 28 344.3 22.45 16 62.84 30 59.9 1.77 61 41.8 0.68 26 359.0 42.55 17 63.15 31 56.9 2.14 56 39.4 0.60 25 400.7 25.35 18 63.42 29 59.3 1.51 61 37.5 0.59 25 410.7 34.25 19 63.87 33 61.7 1.66 57 36.0 0.65 26 356.9 24.12 20 63.96 35 64.2 1.43 53 37.5 0.60 24 324.5 28.86 Ave 61.54 31 60.5 1.68 55 36.6 0.63 27 371.7 29.22 +/- 1.59 3 2.1 0.20 5 2.4 0.08 2 29.3 6.58 Min 58.35 26 56.9 1.39 47 32.4 0.46 24 324.5 19.59 Max 63.96 35 64.8 2.14 63 41.8 0.82 30 435.7 42.55 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.60 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HN ASP- 36 - HB3 PRO 37 4.24 20 0.93 0.97 +++++++++++++++*++++ # peak 95 # SUP 4.58 Upper QD1 LEU 50 - HN HIS 51 4.57 8 0.47 0.97 * + ++ ++ + + # peak 436 # SUP 9.07 HN HIS 51 - QD1 ILE 61 # SUP 0.58 Upper HN HIS 75 - HA LYS+ 77 4.89 20 0.91 1.12 +++*++++++++++++++++ # peak 531 # SUP 3.69 Upper HG3 ARG+ 78 - HN LYS+ 80 3.82 8 0.60 1.44 ++ * ++ ++ + # peak 551 # SUP 3.44 Upper HN LEU 79 - HG LEU 79 3.70 6 0.31 0.77 + ++ + * + # peak 585 # SUP 8.30 Upper HA CYS 56 - HN ARG+ 58 4.48 7 0.55 1.05 ++ ++ + * + # peak 658 # SUP 4.31 HA LEU 54 - HN ARG+ 58 # SUP 0.90 HA ALA 55 - HN ARG+ 58 # SUP 1.39 Upper HN ARG+ 52 - HG LEU 66 4.04 6 0.44 0.99 + + * +++ # peak 737 # SUP 3.40 QD1 LEU 50 - HN ARG+ 52 # SUP 2.67 HN ARG+ 52 - QD2 LEU 82 # SUP 0.41 HN ARG+ 52 - HB2 ARG+ 58 # SUP 1.41 HN ARG+ 52 - QD1 ILE 61 # SUP 0.89 Upper HN ALA 55 - HN ALA 57 4.68 8 0.51 0.87 +* ++ + + ++ # peak 801 # SUP 4.00 HN ALA 55 - HN LYS+ 67 # SUP 1.27 Upper HN TYR 59 - HB2 PHE 60 4.67 17 0.89 1.38 ++*++++++++++ ++ ++ # peak 821 # SUP 5.08 HB3 HIS 51 - HN TYR 59 # SUP 0.70 Upper HN GLY 49 - QE TYR 59 4.95 10 0.45 1.28 + +++ ++ +++* # peak 873 # SUP 2.80 HN GLY 49 - QE PHE 60 # SUP 0.24 Upper HN HIS 69 - HZ PHE 70 4.83 20 1.21 1.61 +++*++++++++++++++++ # peak 1234 # SUP 5.09 Upper HN PHE 41 - HB2 ASP- 42 5.24 14 0.78 1.25 ++ + +++++ +*++++ # peak 1511 # SUP 3.04 HB3 ASP- 36 - HN PHE 41 # SUP 0.47 Upper HB3 GLN 81 - HA GLN 89 4.11 8 0.52 0.87 + + + + + * + + # peak 264 # SUP 0.96 HB3 PRO 86 - HA GLN 89 # SUP 0.24 Upper HG LEU 45 - HA LEU 50 4.02 8 0.48 1.43 + + + + + + +* # peak 316 # SUP 2.05 HA ALA 55 - HG3 ARG+ 58 # SUP 0.44 Upper HA PHE 41 - HD3 PRO 43 4.02 17 0.85 1.12 ++++++++++ +++++ +* # peak 404 # SUP 1.60 Upper HG2 LYS+ 80 - HB2 LEU 82 2.54 17 1.37 2.14 +++++++++++ + ++* ++ # peak 514 # SUP 2.17 HD2 LYS+ 80 - HB2 LEU 82 # SUP 0.50 HG3 LYS+ 80 - HB2 LEU 82 # SUP 2.49 HB3 ARG+ 52 - HB2 LEU 82 # SUP 0.02 HG2 LYS+ 76 - HB2 LEU 82 # SUP 0.02 Upper QD1 LEU 54 - HB3 LEU 66 3.50 6 0.33 0.89 *+ + + + + # peak 522 # SUP 7.03 Upper HA LEU 79 - HB2 LYS+ 80 4.22 20 1.08 1.46 ++++++++*+++++++++++ # peak 635 # SUP 5.95 Upper HB2 ASP- 44 - HA LEU 45 3.50 9 0.58 1.08 ++ + + ++ +* + # peak 1058 # SUP 4.50 Upper HA LEU 54 - HB3 LEU 66 3.98 8 0.47 0.97 ++ * + ++ ++ # peak 1346 # SUP 5.78 HB3 LEU 66 - HB THR 68 # SUP 4.64 HB THR 64 - HB3 LEU 66 # SUP 2.81 HA ALA 55 - HB3 LEU 66 # SUP 2.84 Upper HA LEU 54 - HB3 LEU 66 3.46 19 0.99 1.54 ++++++++*+ +++++++++ # peak 1349 # SUP 5.78 HA GLU- 93 - HB3 ARG+ 94 # SUP 3.26 Upper HA ARG+ 78 - HD3 ARG+ 78 4.32 6 0.41 0.92 + * + + + + # peak 1460 # SUP 5.65 Upper HA PHE 70 - QE PHE 70 3.78 20 0.85 1.07 +++++++++++*++++++++ # peak 1512 # SUP 5.59 Upper HA PHE 70 - HZ PHE 70 5.44 20 0.81 0.91 +++++++++*++++++++++ # peak 1516 # SUP 4.81 Upper HB3 PHE 41 - QD2 LEU 50 4.89 6 0.37 1.07 + ++* + + # peak 1611 # SUP 1.61 HB2 PHE 41 - QD2 LEU 50 # SUP 0.60 Upper QB ALA 55 - HB3 LEU 66 4.71 9 0.65 1.10 ++ + +* + ++ + # peak 1721 # SUP 0.02 HB3 LEU 66 - HG2 ARG+ 78 # SUP 0.02 QB ALA 57 - HB3 LEU 66 # SUP 0.02 HB3 LEU 66 - HB2 LEU 79 # SUP 0.02 HB3 LEU 66 - HG2 LYS+ 77 # SUP 0.02 Upper HB2 LEU 45 - HG3 ARG+ 78 4.91 6 0.39 1.05 + + + * + + # peak 1734 # SUP 1.50 HG3 ARG+ 78 - HG LEU 82 # SUP 0.61 HG3 PRO 43 - HB2 LEU 45 # SUP 0.63 Upper HG LEU 66 - QD PHE 70 4.29 19 1.01 1.31 +*++++++ +++++++++++ # peak 1902 # SUP 4.03 HG LEU 66 - HN HIS 69 # SUP 6.60 Upper QD1 LEU 50 - HD3 ARG+ 52 5.08 12 0.64 1.35 ++++ + + *++++ + # peak 2107 # SUP 0.93 HB2 PHE 41 - QD1 LEU 50 # SUP 1.08 QD1 LEU 50 - HB2 PHE 60 # SUP 1.90 HB3 PHE 41 - QD1 LEU 50 # SUP 0.47 Upper HB2 CYS 53 - QD PHE 70 5.50 10 0.44 1.02 +++ + + *++ + + # peak 2248 # SUP 3.69 HB2 CYS 53 - HN HIS 69 # SUP 1.10 Upper QD TYR 59 - HB2 PHE 60 4.03 19 1.17 1.57 +++++ +*++++++++++++ # peak 84 # SUP 4.89 HB2 CYS 53 - QD TYR 59 # SUP 2.36 Upper QD1 LEU 66 - QD PHE 70 4.90 8 0.49 1.19 + +++ *+ + + # peak 141 # SUP 5.88 Upper HZ PHE 70 - HN SER 72 5.50 19 1.39 2.03 +++++++++*+++ ++++++ # peak 177 # SUP 3.41 HZ PHE 70 - HN LEU 82 # SUP 0.11 HZ PHE 70 - HN LEU 79 # SUP 0.02 HZ PHE 70 - HN SER 83 # SUP 0.02 Upper HB2 HIS 69 - HZ PHE 70 5.50 9 0.65 1.00 ++ ++ + + *+ + # peak 181 # SUP 4.37 Angle PSI PHE 41 114.00 136.00 11 8.24 23.02 * + +++++ + +++ Angle PHI ASP- 42 231.00 279.00 10 6.41 15.88 + + *+ + + + + ++ Angle PSI ASP- 42 118.00 152.00 20 14.32 34.25 +++++++++++++++++*++ Angle PSI PRO 46 122.00 150.00 6 3.43 14.78 ++ +++ * Angle PSI HIS 51 112.00 150.00 18 16.51 28.86 ++++++ ++ +++++++++* Angle PHI CYS 53 265.00 307.00 9 5.98 19.31 + +++ + ++ + * Angle PHI ALA 55 283.00 303.00 20 16.92 26.82 +*++++++++++++++++++ Angle PHI ARG+ 58 210.00 254.00 13 10.15 27.04 + ++ ++ ++++* + + + Angle PSI ARG+ 58 142.00 170.00 16 16.30 42.55 ++ +++ ++ ++ ++*++++ Angle PHI TYR 59 206.00 254.00 15 12.32 41.94 ++ +++*+++++ ++++ Angle PHI PHE 60 220.00 256.00 20 14.70 22.19 +++++++++*++++++++++ Angle PSI PHE 60 142.00 176.00 20 11.95 16.70 ++*+++++++++++++++++ Angle PHI ASN 65 287.00 307.00 15 6.66 10.53 +++*++++ ++ + ++++ Angle PSI ASN 65 309.00 335.00 18 12.47 21.97 ++*+++++++++ +++++ + Angle PHI LEU 66 285.00 305.00 14 7.87 14.67 +* + ++++++ + ++ ++ Angle PSI LEU 66 307.00 327.00 17 10.99 21.91 +++ +*+++++++++ +++ Angle PSI LYS+ 67 317.00 337.00 7 3.71 8.72 +++ * + + + Angle PHI THR 68 284.00 304.00 14 6.70 10.30 + ++ + + ++++ ++++* Angle PSI THR 68 309.00 329.00 15 9.25 23.01 ++++*+++++ +++ ++ Angle PSI HIS 69 311.00 331.00 14 7.22 13.55 ++ +++ + + + +++++* Angle PSI PHE 70 329.00 5.00 16 7.20 16.06 ++++*++++ + ++++++ Angle PSI ASP- 74 308.00 328.00 8 4.65 10.13 ++ + * +++ + Angle PHI HIS 75 286.00 306.00 18 10.20 15.64 ++++++++ +++++ +*+++ Angle PSI HIS 75 304.00 324.00 13 5.40 9.59 ++ + ++ +++++ *++ Angle PSI LYS+ 76 310.00 330.00 20 17.51 24.66 +++++++++*++++++++++ Angle PHI LYS+ 77 285.00 305.00 14 8.17 16.43 ++ ++ ++ +* +++ +++ Angle PSI ARG+ 78 312.00 332.00 6 3.56 19.08 + + + + *+ Angle PHI LEU 79 285.00 305.00 8 4.26 14.49 *++ ++ + + + Angle PSI LEU 79 310.00 330.00 20 18.63 35.57 +++++++++++++*++++++ Angle PHI LYS+ 80 286.00 306.00 15 13.74 26.09 +++ ++++++ *+ ++++ Angle PHI GLN 81 282.00 302.00 7 3.94 12.86 + * ++++ + Angle PHI LEU 82 271.00 301.00 7 3.31 10.68 ++ * + ++ + Angle PHI GLN 89 278.00 300.00 7 4.37 14.53 + ++ + + +* Angle PHI GLU- 90 283.00 303.00 13 7.42 24.11 + ++ *++ +++ ++ + + Angle PSI GLU- 90 311.00 331.00 8 4.49 12.61 ++* + + + ++ Angle PSI GLU- 91 309.00 349.00 8 4.56 9.79 ++ + + ++ * + 34 violated distance constraints. 36 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 1.19 +/- 0.26 A (0.80..1.76 A) Average heavy atom RMSD to mean : 1.76 +/- 0.23 A (1.46..2.19 A)