Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 47.36 31 57.7 1.32 42 30.3 0.48 24 245.8 20.32 2 50.90 26 60.0 1.58 37 31.0 0.49 28 335.4 26.44 3 52.58 29 59.4 1.37 46 35.6 0.57 24 299.6 18.54 4 52.93 28 60.1 1.94 50 35.2 0.53 20 252.8 15.56 5 53.58 28 62.0 1.64 48 35.5 0.50 21 239.6 18.07 6 53.65 32 57.8 2.31 40 31.9 0.59 21 254.1 15.59 7 54.46 34 60.1 1.82 47 35.3 0.52 25 279.8 14.89 8 54.67 29 62.6 2.13 38 31.9 0.49 27 295.4 19.13 9 56.11 33 60.8 2.12 47 33.7 0.69 24 254.3 13.96 10 56.29 31 63.5 1.37 55 39.1 0.51 24 341.1 22.22 11 56.91 30 62.0 2.08 52 33.8 0.60 20 227.1 16.94 12 58.38 28 61.6 3.11 38 29.5 0.64 21 236.6 18.72 13 58.92 23 58.5 1.82 55 38.6 0.58 23 289.5 19.69 14 58.94 30 63.1 1.47 64 39.4 0.72 23 296.2 25.90 15 59.00 30 63.7 1.50 51 35.0 0.49 25 332.1 18.17 16 59.04 35 64.8 1.56 49 34.0 0.68 22 287.0 18.66 17 59.74 30 63.8 1.65 61 39.3 0.58 27 302.5 21.18 18 59.90 30 62.6 1.63 52 38.0 0.62 21 281.4 19.78 19 59.95 30 63.4 2.59 50 37.1 0.62 18 226.2 18.80 20 60.36 33 64.4 1.80 55 37.8 0.69 25 267.9 20.45 Ave 56.18 30 61.6 1.84 49 35.1 0.58 23 277.2 19.15 +/- 3.48 3 2.1 0.44 7 3.0 0.07 3 34.3 3.12 Min 47.36 23 57.7 1.32 37 29.5 0.48 18 226.2 13.96 Max 60.36 35 64.8 3.11 64 39.4 0.72 28 341.1 26.44 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 4.28 14 0.64 0.98 ++ +*+ ++++ ++++ + # peak 95 # SUP 3.41 Upper HN PHE 60 - HB ILE 61 4.33 14 0.77 1.82 +++ ++ ++ *++++ ++ # peak 325 # SUP 5.48 HG3 PRO 46 - HN PHE 60 # SUP 0.87 Upper HG3 ARG+ 71 - HN LYS+ 73 4.48 9 0.64 1.33 +++ + ++ +* + # peak 407 # SUP 1.60 HN LYS+ 73 - HB3 LYS+ 77 # SUP 0.64 HN LYS+ 73 - HB2 ARG+ 78 # SUP 0.42 Upper HN HIS 69 - HZ PHE 70 4.87 18 0.77 1.23 ++++++++++*+ ++++ ++ # peak 495 # SUP 5.50 Upper HG LEU 79 - HN LYS+ 80 4.44 13 0.61 1.17 + + + +++*++ ++ ++ # peak 550 # SUP 7.79 Upper HG2 LYS+ 77 - HN LEU 79 3.68 11 0.66 1.46 + ++++ + + * +++ # peak 578 # SUP 2.30 QB ALA 57 - HN LEU 79 # SUP 0.02 QB ALA 55 - HN LEU 79 # SUP 0.02 Upper HN LEU 79 - HG LEU 79 3.73 8 0.47 0.86 + +++ * +++ # peak 585 # SUP 8.38 Upper HN HIS 69 - HN SER 72 5.50 15 0.70 1.02 + ++++ ++++++++ * + # peak 632 # SUP 2.17 HN SER 72 - HN LYS+ 80 # SUP 0.02 Upper HG LEU 54 - HN SER 83 4.14 7 0.50 1.06 +++ + + + * # peak 667 # SUP 0.98 HN SER 83 - HB3 GLU- 85 # SUP 0.23 Upper HN GLY 48 - HA1 GLY 49 4.33 7 0.43 0.84 ++ * + + + + # peak 694 # SUP 3.63 HN GLY 48 - HA ILE 61 # SUP 1.50 Upper HN GLY 47 - HA ILE 61 5.16 9 0.53 0.99 + + * +++ ++ + # peak 707 # SUP 1.79 HN GLY 47 - HA1 GLY 49 # SUP 2.17 Upper HA GLN 81 - HA VAL 84 3.49 7 0.45 1.54 + + + + + * + # peak 108 # SUP 1.41 HA LYS+ 80 - HA VAL 84 # SUP 2.11 Upper HB3 PRO 37 - HA GLU- 40 3.69 14 0.70 1.06 + ++* ++ ++++ ++ ++ # peak 276 # SUP 0.75 Upper HD2 LYS+ 80 - HB2 LEU 82 2.40 17 1.45 2.59 ++ ++++++++ +++++*+ # peak 514 # SUP 0.61 HG3 LYS+ 80 - HB2 LEU 82 # SUP 1.32 HG2 LYS+ 76 - HB2 LEU 82 # SUP 0.02 HB2 LEU 82 - QB ALA 96 # SUP 0.02 Upper HA SER 72 - HB3 LYS+ 73 3.13 17 0.71 0.96 ++++*+++++++ +++ ++ # peak 638 # SUP 3.23 HB3 SER 72 - HB3 LYS+ 73 # SUP 3.03 HA ARG+ 71 - HB3 LYS+ 73 # SUP 0.72 HB3 SER 72 - HB3 LYS+ 76 # SUP 1.05 HA ARG+ 71 - HB3 LYS+ 76 # SUP 0.33 Upper HB3 GLU- 91 - HA ALA 92 3.51 9 0.57 0.85 +* + + + + ++ + # peak 683 # SUP 2.48 HA GLN 89 - HB3 GLU- 90 # SUP 1.87 HB3 GLU- 90 - HA ARG+ 94 # SUP 0.34 HB3 GLU- 90 - HA ALA 92 # SUP 0.57 HA GLN 89 - HB3 GLU- 91 # SUP 0.29 HB3 GLU- 91 - HA ARG+ 94 # SUP 0.54 HA VAL 84 - HB3 GLU- 90 # SUP 0.64 Upper HB3 GLU- 91 - HG2 GLU- 93 2.60 7 0.52 1.27 + + ++ + +* # peak 702 # SUP 2.27 HB3 GLU- 90 - HG2 GLU- 93 # SUP 1.32 Upper HB3 PRO 37 - HG3 PRO 43 2.40 6 0.26 0.84 + + + + * + # peak 763 # SUP 3.07 Upper HG3 PRO 37 - HG3 PRO 43 2.40 7 0.46 1.28 ++ ++ * + + # peak 765 # SUP 2.17 HG3 PRO 43 - HB2 LYS+ 80 # SUP 0.71 Upper HB3 LEU 54 - HG3 LYS+ 80 3.40 11 0.72 1.50 + + +++ + +*+++ # peak 870 # SUP 1.44 HB3 LEU 54 - HG2 LYS+ 80 # SUP 0.86 HG3 LYS+ 80 - HB3 ARG+ 94 # SUP 0.71 HG2 LYS+ 80 - HB3 ARG+ 94 # SUP 0.16 Upper HG LEU 45 - QD1 LEU 50 3.66 7 0.42 1.00 ++ + ++ * + # peak 1341 # SUP 3.00 Upper HA PHE 70 - QE PHE 70 3.56 20 1.11 1.30 ++++++++++++*+++++++ # peak 1512 # SUP 6.07 Upper HA PHE 70 - HZ PHE 70 5.12 20 1.25 1.43 ++++++++++++*+++++++ # peak 1516 # SUP 5.60 Upper HA PHE 60 - HB ILE 61 4.79 19 0.70 0.87 ++++++++*+++ +++++++ # peak 1577 # SUP 6.32 HA TYR 59 - HB ILE 61 # SUP 1.71 Upper HB2 PHE 41 - HN LEU 50 4.00 6 0.41 0.85 + + * + + + # peak 1616 # SUP 2.72 HB3 PHE 41 - HN LEU 50 # SUP 2.25 Upper HD2 ARG+ 58 - HB2 TYR 59 3.17 18 1.05 1.49 ++++++++++ *++++++ + # peak 1772 # SUP 6.12 HB2 CYS 53 - HB2 TYR 59 # SUP 1.49 Upper HN TYR 59 - HG LEU 79 4.62 9 0.53 0.94 +*+ +++ + + + # peak 1920 # SUP 4.26 HN LYS+ 77 - HG LEU 79 # SUP 0.95 HE1 HIS 75 - HG LEU 79 # SUP 0.91 HN ASP- 44 - HG LEU 79 # SUP 0.27 Upper HD2 ARG+ 58 - HG LEU 79 4.25 17 0.97 1.80 ++ ++++++ + +++++++* # peak 1952 # SUP 2.65 HB2 TYR 59 - HG LEU 79 # SUP 1.76 HB2 CYS 53 - HG LEU 79 # SUP 0.02 Upper HA LYS+ 67 - QE PHE 70 4.20 6 0.48 1.20 * + + + + + # peak 1979 # SUP 6.90 Upper HD3 ARG+ 58 - HG LEU 79 4.09 11 0.60 1.45 + + + + +++ * +++ # peak 1988 # SUP 1.82 HD3 ARG+ 78 - HG LEU 79 # SUP 4.29 HD3 PRO 46 - HG LEU 79 # SUP 0.75 Upper HG3 ARG+ 71 - HB3 HIS 75 3.68 12 0.62 1.30 + *++++++ + ++ + # peak 2027 # SUP 2.08 HG3 ARG+ 71 - HB2 HIS 75 # SUP 1.46 HB3 LEU 54 - HB2 HIS 75 # SUP 0.09 Upper HB THR 68 - HN PHE 70 3.80 20 1.17 1.33 ++++++++++++*+++++++ # peak 2036 # SUP 2.94 Upper QD1 LEU 45 - HD2 PRO 46 3.85 6 0.30 0.82 ++ * + + + # peak 2055 # SUP 7.39 Upper HA1 GLY 47 - HA ILE 61 4.11 7 0.61 1.56 + + + + + * + # peak 2077 # SUP 2.29 HA1 GLY 47 - HA1 GLY 49 # SUP 2.07 Upper HA2 GLY 48 - HN LEU 50 4.89 7 0.43 1.04 + *+ ++ + + # peak 2085 # SUP 2.72 Upper HA2 GLY 49 - QD TYR 59 4.20 6 0.32 1.35 ++ +* + + # peak 86 # SUP 2.00 Angle PSI PRO 46 122.00 150.00 13 7.87 17.37 ++ ++ ++++*++++ Angle PSI HIS 51 112.00 150.00 10 4.81 18.45 +++ ++++*++ Angle PHI ARG+ 52 206.00 254.00 6 3.96 25.90 + + +* + + Angle PHI CYS 53 265.00 307.00 14 8.68 19.78 +++ +++ ++ +++++* Angle PHI LEU 54 289.00 309.00 20 9.71 18.80 ++++++++++++++++++*+ Angle PSI ARG+ 58 142.00 170.00 7 4.87 14.19 ++ * + + + + Angle PSI PHE 60 142.00 176.00 6 3.37 14.48 + + ++ * + Angle PHI THR 64 280.00 300.00 18 7.51 13.23 +++++++++++ ++*+++ + Angle PSI THR 64 309.00 329.00 13 8.60 17.97 +++++ + ++ + + ++* Angle PSI ASN 65 309.00 335.00 11 5.76 16.47 +++++ + * + +++ Angle PHI LEU 66 285.00 305.00 15 9.52 18.54 ++*+++ + ++ + + ++++ Angle PHI LYS+ 67 285.00 305.00 11 6.60 16.94 + + ++ *+ ++++ + Angle PHI THR 68 284.00 304.00 7 4.71 8.87 + + + ++ +* Angle PHI HIS 69 285.00 305.00 19 8.45 13.02 ++++++*+++++++++++ + Angle PSI HIS 69 311.00 331.00 11 5.33 10.62 + + + *++ ++ + + + Angle PHI PHE 70 266.00 302.00 20 10.77 19.69 ++++++++++++*+++++++ Angle PHI LYS+ 73 291.00 311.00 10 5.33 11.69 + + +++ + + * + + Angle PSI LYS+ 73 314.00 334.00 6 2.97 9.45 ++*+ + + Angle PHI ASP- 74 285.00 305.00 7 3.42 9.95 ++ *+ + + + Angle PHI HIS 75 286.00 306.00 15 8.67 21.18 + + +++++ ++++*+++ Angle PSI HIS 75 304.00 324.00 6 2.66 9.57 *+ ++++ Angle PSI LYS+ 77 308.00 328.00 7 3.71 12.51 * + ++ +++ Angle PSI ARG+ 78 312.00 332.00 12 7.74 18.17 ++++++ + + * + ++ Angle PHI LEU 79 285.00 305.00 13 7.15 18.39 ++*++ + + ++ ++ + + Angle PSI LEU 79 310.00 330.00 9 5.38 16.52 + +++ *++ + + Angle PHI LYS+ 80 286.00 306.00 7 3.19 13.89 + * + + +++ Angle PSI LYS+ 80 311.00 331.00 8 5.64 19.13 + +++*++ + Angle PHI GLN 81 282.00 302.00 8 5.27 22.22 ++ + + * ++ + Angle PSI GLN 81 312.00 338.00 10 6.68 16.57 + + + ++*+++ + Angle PHI LEU 82 271.00 301.00 15 9.27 17.29 + +++ + *++++++++ + Angle PHI GLU- 90 283.00 303.00 6 3.85 24.84 + + + + * + Angle PSI GLU- 90 311.00 331.00 7 3.39 11.07 + +++ + +* Angle PHI GLU- 93 284.00 304.00 8 4.61 14.84 +++ ++ + *+ Angle PSI GLU- 93 312.00 332.00 7 5.06 26.44 *+ ++ ++ + Angle PHI ARG+ 94 287.00 307.00 8 5.61 20.32 *++ + + + ++ Angle PHI ALA 95 276.00 304.00 6 3.73 16.83 + ++ * ++ 36 violated distance constraints. 36 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 1.20 +/- 0.30 A (0.80..1.81 A) Average heavy atom RMSD to mean : 1.87 +/- 0.31 A (1.40..2.38 A)