Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 77.20 46 73.8 1.44 73 42.2 0.70 24 303.0 25.07 2 78.21 42 69.6 1.54 68 40.2 0.69 25 358.8 25.81 3 78.24 42 66.2 2.97 68 41.6 0.64 15 286.3 28.10 4 78.46 42 64.5 1.42 82 45.6 0.65 32 443.3 25.73 5 79.08 33 61.8 1.87 89 51.1 0.81 26 374.9 43.09 6 79.15 46 68.6 1.64 80 44.3 0.74 27 355.2 20.56 7 79.96 45 65.9 1.38 64 45.8 0.61 34 441.7 30.50 8 81.48 45 68.1 1.58 78 45.8 0.87 22 367.0 39.50 9 81.87 41 70.5 2.04 79 49.5 0.68 20 301.0 39.04 10 82.12 36 66.4 1.93 74 45.3 0.75 24 394.7 38.82 11 82.91 49 72.0 1.68 65 40.1 0.77 28 373.7 39.25 12 83.69 47 73.2 1.90 84 47.3 0.61 31 353.6 20.88 13 83.86 43 70.1 2.83 82 43.0 0.62 17 304.2 38.18 14 84.32 48 73.1 1.73 78 50.1 0.69 25 305.7 36.16 15 85.04 46 72.1 1.60 81 45.9 0.77 21 370.5 40.58 16 85.13 48 73.5 1.69 83 51.1 0.72 26 301.7 18.93 17 85.72 41 71.1 2.62 68 42.8 0.65 24 327.0 40.45 18 85.75 41 68.1 2.66 79 46.2 0.58 19 319.2 39.52 19 85.86 45 72.6 1.94 81 50.0 0.63 25 319.8 43.24 20 86.45 53 74.6 1.87 71 42.7 0.64 26 379.8 33.93 Ave 82.23 44 69.8 1.92 76 45.5 0.69 25 349.1 33.37 +/- 2.99 4 3.4 0.47 7 3.4 0.07 5 44.4 7.89 Min 77.20 33 61.8 1.38 64 40.1 0.58 15 286.3 18.93 Max 86.45 53 74.6 2.97 89 51.1 0.87 34 443.3 43.24 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 PHE 60 - HB ILE 61 4.38 6 0.38 1.33 + + * ++ + # peak 325 # SUP 5.54 HG3 PRO 46 - HN PHE 60 # SUP 0.97 Upper HG3 ARG+ 71 - HN LYS+ 73 4.54 7 0.49 0.81 + + + + ++ * # peak 407 # SUP 1.60 HN LYS+ 73 - HB3 LYS+ 77 # SUP 0.21 HB3 LYS+ 67 - HN LYS+ 73 # SUP 0.08 HN LYS+ 73 - HB2 ARG+ 78 # SUP 0.10 Upper HB3 TYR 59 - HN ILE 61 4.55 16 0.80 1.47 ++++ +++ ++ +++++*+ # peak 461 # SUP 3.60 HN ILE 61 - HB2 HIS 69 # SUP 0.76 Upper HB2 CYS 53 - HN ALA 57 4.83 6 0.33 1.10 +* ++ + + # peak 477 # SUP 4.09 HN ALA 57 - HB2 PHE 60 # SUP 0.75 Upper HN LEU 82 - HB3 GLU- 85 3.64 19 0.79 1.28 ++++++ +++++++++++*+ # peak 532 # SUP 1.08 HD3 LYS+ 77 - HN LEU 82 # SUP 0.49 Upper HG LEU 79 - HN LYS+ 80 4.49 12 0.57 0.91 ++ + +++ ++ *+ + + # peak 550 # SUP 7.69 Upper HG3 ARG+ 78 - HN LYS+ 80 3.90 6 0.51 1.53 + + *+ + + # peak 551 # SUP 3.60 HN LYS+ 80 - HB3 GLU- 90 # SUP 0.84 Upper HG2 LYS+ 77 - HN LEU 79 3.73 12 0.65 1.10 + ++ ++ *+ +++++ # peak 578 # SUP 2.56 QB ALA 57 - HN LEU 79 # SUP 0.43 Upper HN HIS 69 - HN SER 72 5.50 9 0.54 1.06 +* ++ ++ +++ # peak 632 # SUP 2.57 Upper HN GLY 47 - HA ILE 61 5.22 10 0.44 1.14 +* + +++ ++ + + # peak 707 # SUP 1.38 HN GLY 47 - HA1 GLY 49 # SUP 1.52 Upper HN ARG+ 52 - HB2 LEU 79 4.27 12 0.73 1.93 + +++* +++ ++++ # peak 739 # SUP 5.88 Upper HN CYS 53 - QE PHE 60 4.37 9 0.36 1.06 ++ + +*+ ++ + # peak 758 # SUP 2.36 Upper HN CYS 53 - QD1 LEU 66 4.49 7 0.39 1.45 ++* + ++ + # peak 764 # SUP 2.00 Upper HN TYR 59 - HB3 LEU 79 4.45 7 0.54 1.10 +* + ++ + + # peak 817 # SUP 3.84 HG LEU 50 - HN TYR 59 # SUP 1.97 Upper HN TYR 59 - HB2 PHE 60 4.77 16 0.83 1.25 ++++ +++ ++++++*+ + # peak 821 # SUP 5.98 HB3 HIS 51 - HN TYR 59 # SUP 0.16 Upper HN ASP- 44 - HG LEU 45 4.80 13 0.79 1.58 ++ ++++ +* + + + ++ # peak 844 # SUP 3.78 Upper HN HIS 69 - HZ PHE 70 4.93 11 0.72 1.34 ++ + +++*++ ++ # peak 1234 # SUP 5.43 Upper QD2 LEU 54 - HN LEU 66 4.48 7 0.41 1.26 + *+ + +++ # peak 1518 # SUP 2.78 Upper HA GLU- 40 - HG3 ARG+ 78 3.33 7 0.36 1.02 + + +++ +* # peak 277 # SUP 4.59 Upper HG LEU 45 - HA LEU 50 3.88 12 0.88 2.04 ++ + ++ *+++ +++ # peak 316 # SUP 2.96 HA LEU 50 - HG13 ILE 61 # SUP 0.24 HA ALA 55 - HB3 ARG+ 58 # SUP 0.48 HA ALA 55 - HG3 ARG+ 58 # SUP 0.31 Upper HA CYS 56 - HD3 ARG+ 58 5.50 9 0.56 1.36 + * ++ +++++ # peak 453 # SUP 0.46 HD3 ARG+ 58 - HA GLN 89 # SUP 0.02 HD3 ARG+ 58 - HA VAL 84 # SUP 0.02 Upper HA SER 72 - HB3 LYS+ 73 3.21 18 0.68 0.90 ++ +++++ ++*++++++++ # peak 638 # SUP 3.17 HB3 SER 72 - HB3 LYS+ 73 # SUP 3.01 HB3 SER 72 - HB3 LYS+ 76 # SUP 1.56 HA ARG+ 71 - HB3 LYS+ 73 # SUP 0.73 Upper HA GLU- 40 - HD3 LYS+ 80 4.18 7 0.44 1.00 + + * + + ++ # peak 727 # SUP 1.43 HD3 LYS+ 80 - HA LEU 82 # SUP 0.16 Upper HB3 LEU 54 - HB3 LEU 66 3.00 14 0.79 1.64 +++ +*+++++ +++ + # peak 1109 # SUP 7.43 HB2 LEU 54 - HB3 LEU 66 # SUP 6.25 Upper HG LEU 54 - HB3 LEU 66 3.38 9 0.47 1.18 + +++ +* + + + # peak 1110 # SUP 5.57 Upper HG LEU 45 - QD2 LEU 50 3.91 7 0.37 0.95 ++ + + + + * # peak 1260 # SUP 2.95 Upper HG LEU 45 - QD1 LEU 50 3.75 6 0.41 1.13 ++++ + * # peak 1341 # SUP 2.91 Upper HA LEU 54 - HB3 LEU 66 3.85 9 0.54 0.86 ++ ++* + + + + # peak 1346 # SUP 5.57 HA ALA 55 - HB3 LEU 66 # SUP 3.61 HB3 LEU 66 - HB THR 68 # SUP 2.67 Upper HA LEU 54 - HB3 LEU 66 3.34 20 1.12 1.63 +++++*++++++++++++++ # peak 1349 # SUP 5.57 HA LEU 54 - HB2 ARG+ 78 # SUP 2.14 Upper HB3 LEU 66 - HB3 PHE 70 4.75 7 0.36 0.89 + + + + + *+ # peak 1507 # SUP 3.27 HB3 LYS+ 67 - HB3 PHE 70 # SUP 2.07 Upper HA PHE 70 - QE PHE 70 3.66 20 1.02 1.34 +++*++++++++++++++++ # peak 1512 # SUP 6.10 Upper HA PHE 70 - HZ PHE 70 5.25 20 1.06 1.29 +++++++++++*++++++++ # peak 1516 # SUP 5.47 Upper HA PHE 60 - HB ILE 61 4.92 13 0.57 0.78 ++ +++ ++++++ +* # peak 1577 # SUP 6.42 HA TYR 59 - HB ILE 61 # SUP 1.80 Upper HG12 ILE 61 - HA ASN 65 5.08 7 0.44 1.37 +* +++ + + # peak 1584 # SUP 1.21 Upper QB ALA 55 - HB3 LEU 66 4.56 15 0.98 1.67 ++* + +++ ++++++++ # peak 1721 # SUP 3.84 Upper HD2 ARG+ 58 - HB2 TYR 59 3.25 16 0.85 1.55 +++ +++++ ++*+ ++++ # peak 1772 # SUP 5.65 HB2 TYR 59 - HB2 PHE 60 # SUP 5.69 HB2 CYS 53 - HB2 TYR 59 # SUP 1.96 Upper HB3 TYR 59 - HB2 PHE 60 3.44 16 0.88 1.51 + ++*+++ +++++++ ++ # peak 1773 # SUP 8.02 HD2 ARG+ 58 - HB3 TYR 59 # SUP 5.80 HB2 CYS 53 - HB3 TYR 59 # SUP 2.44 Upper HA PHE 60 - HB3 ASN 65 3.73 12 0.52 1.17 + *++++ + +++ ++ # peak 1781 # SUP 2.27 HA TYR 59 - HB3 ASN 65 # SUP 2.16 Upper HN PHE 60 - HB3 ASN 65 3.95 13 0.96 1.98 +++ ++++ +++ *++ # peak 1787 # SUP 3.66 Upper HA HIS 51 - HG LEU 66 4.08 13 0.68 1.38 + +*+++++ +++ + + # peak 1897 # SUP 2.12 Upper HG LEU 66 - QD PHE 70 4.15 11 0.60 1.20 +++ +* ++ ++++ # peak 1902 # SUP 3.25 HG LEU 66 - HN HIS 69 # SUP 6.30 Upper QD1 LEU 66 - HN HIS 69 4.20 6 0.47 1.51 + + + ++ * # peak 1910 # SUP 7.73 Upper HA ARG+ 58 - HG LEU 79 4.45 8 0.55 1.51 + ++ + + ++ * # peak 1918 # SUP 2.00 HA LEU 45 - HG LEU 79 # SUP 0.02 Upper HN TYR 59 - HG LEU 79 4.74 9 0.56 1.46 +* + + + + ++ + # peak 1920 # SUP 5.43 HE1 HIS 75 - HG LEU 79 # SUP 0.96 HN LYS+ 77 - HG LEU 79 # SUP 0.89 Upper HA GLU- 40 - HG2 LYS+ 77 4.53 10 0.66 1.42 ++ * +++ ++ ++ # peak 1931 # SUP 2.58 Upper HB2 HIS 69 - HZ PHE 70 5.50 9 0.63 1.68 ++ + ++* ++ + # peak 1945 # SUP 4.41 Upper HD2 ARG+ 58 - HG LEU 79 4.36 8 0.42 1.00 + + ++ ++ *+ # peak 1952 # SUP 2.56 HB2 PHE 60 - HG LEU 79 # SUP 0.91 HB2 CYS 53 - HG LEU 79 # SUP 0.18 HB2 TYR 59 - HG LEU 79 # SUP 3.08 Upper HA SER 63 - HB3 LEU 66 3.97 8 0.47 0.91 + + ++ +* ++ # peak 1965 # SUP 4.59 HA SER 63 - HB3 LYS+ 67 # SUP 2.30 Upper HN ALA 55 - HB3 CYS 56 5.24 6 0.35 0.87 *+ ++ + + # peak 2010 # SUP 4.22 Upper HB THR 68 - HN PHE 70 3.90 20 1.06 1.22 +++++*++++++++++++++ # peak 2036 # SUP 2.96 Upper HA1 GLY 47 - HA ILE 61 4.22 9 0.60 1.47 + + + ++++ + * # peak 2077 # SUP 2.50 HA1 GLY 47 - HA1 GLY 49 # SUP 1.95 Upper HD2 ARG+ 52 - QD2 LEU 54 4.29 12 0.64 1.48 + + +++ +*+ ++++ # peak 2132 # SUP 1.80 HD3 ARG+ 52 - QD2 LEU 54 # SUP 2.58 Upper HA LYS+ 73 - HN ARG+ 78 4.45 8 0.52 1.03 + * ++ ++ + + # peak 2185 # SUP 1.51 QD PHE 70 - HA LYS+ 73 # SUP 0.02 HN HIS 69 - HA LYS+ 73 # SUP 0.47 Upper HA LYS+ 73 - HG2 LYS+ 77 4.25 13 0.83 1.88 ++ + +++ +*++++ + # peak 2187 # SUP 2.65 HA LYS+ 73 - HG2 ARG+ 78 # SUP 1.24 Upper HE1 HIS 69 - QD1 LEU 79 5.06 6 0.44 1.87 + ++ ++ * # peak 46 # SUP 1.45 Upper HB3 CYS 53 - QD PHE 70 5.43 6 0.31 1.14 ++ + + + * # peak 136 # SUP 2.39 HB2 PHE 60 - QD PHE 70 # SUP 1.43 HB2 ASN 65 - QD PHE 70 # SUP 0.56 QD PHE 70 - HB2 ASP- 74 # SUP 0.12 Upper HG LEU 66 - QD PHE 70 4.95 8 0.36 1.15 + + +* + +++ # peak 139 # SUP 3.25 Upper QE PHE 60 - HN LEU 66 4.81 6 0.40 1.16 * + + ++ + # peak 148 # SUP 2.96 QE PHE 60 - HN ARG+ 71 # SUP 0.24 Upper HE1 HIS 69 - QE PHE 70 5.16 6 0.33 1.07 +* + + + + # peak 169 # SUP 2.55 Upper HB2 PHE 60 - QE PHE 70 4.21 17 0.92 1.59 ++++ + + +++++++*+++ # peak 171 # SUP 1.21 HB3 PHE 60 - QE PHE 70 # SUP 0.65 Upper QE PHE 60 - HZ PHE 70 5.50 6 0.26 1.10 ++ + + + * # peak 174 # SUP 2.86 Upper HZ PHE 60 - HB2 HIS 69 5.50 9 0.49 1.13 ++ + ++ +++* # peak 188 # SUP 1.02 HB3 TYR 59 - HZ PHE 60 # SUP 5.46 Angle PHI PHE 41 238.00 286.00 15 7.78 17.36 ++++++ ++*+ + ++ ++ Angle PSI PHE 41 114.00 136.00 9 3.63 8.43 + *++ ++ + + + Angle PSI ASP- 42 118.00 152.00 6 3.30 12.04 + + * + ++ Angle PSI PRO 46 122.00 150.00 15 11.86 25.73 ++ * +++ ++++ ++++ + Angle PHI HIS 51 235.00 277.00 7 4.67 13.46 + + +++ * + Angle PSI HIS 51 112.00 150.00 14 10.52 30.56 ++++++++ +++ + + * Angle PHI ARG+ 52 206.00 254.00 10 7.85 18.56 ++ + ++*+ + ++ Angle PSI ARG+ 52 129.00 163.00 14 14.61 38.18 +++ +++ ++ +*+ +++ Angle PSI CYS 53 118.00 150.00 9 5.72 26.68 *+ ++++ + + + Angle PHI LEU 54 289.00 309.00 12 7.20 21.87 ++ ++++++ ++ * + Angle PSI LEU 54 313.00 343.00 9 6.71 30.50 + +++*+ +++ Angle PHI ALA 55 283.00 303.00 10 5.60 22.38 ++ * +++ + + ++ Angle PHI ARG+ 58 210.00 254.00 11 7.70 17.31 +++ + + ++ + ++* Angle PSI ARG+ 58 142.00 170.00 19 27.08 43.09 ++++*++++++++++++++ Angle PHI PHE 60 220.00 256.00 7 7.34 31.04 + + +* +++ Angle PSI PHE 60 142.00 176.00 12 6.43 15.20 ++ + +++ + +* ++ + Angle PHI THR 64 280.00 300.00 7 3.56 11.44 + ++ + ++* Angle PSI THR 64 309.00 329.00 13 8.15 18.02 +++*++ + ++ ++++ Angle PSI ASN 65 309.00 335.00 8 4.35 16.68 ++ +++ +*+ Angle PHI LEU 66 285.00 305.00 9 8.75 40.58 +++++ + + * + Angle PSI LEU 66 307.00 327.00 15 11.17 34.29 ++ ++++ ++ ++*+ +++ Angle PHI LYS+ 67 285.00 305.00 15 10.17 18.87 ++++ ++*+ + +++ ++ + Angle PHI THR 68 284.00 304.00 12 6.51 14.36 +++ + ++++ *+++ Angle PSI THR 68 309.00 329.00 6 3.21 11.24 ++++ + * Angle PHI HIS 69 285.00 305.00 10 5.19 18.93 + + ++ ++ + * ++ Angle PSI HIS 69 311.00 331.00 16 8.84 17.12 + + ++ ++++ +*++++++ Angle PSI PHE 70 329.00 5.00 9 6.66 21.29 + + *+ ++ ++ + Angle PSI LYS+ 73 314.00 334.00 8 4.44 10.64 + + *+ + + + + Angle PHI ASP- 74 285.00 305.00 18 12.42 22.32 +*++++++++++ ++++ ++ Angle PHI HIS 75 286.00 306.00 20 15.77 25.81 +*++++++++++++++++++ Angle PHI LYS+ 76 285.00 305.00 8 4.09 9.88 +++ + + * + + Angle PHI LYS+ 77 285.00 305.00 8 4.35 15.71 ++ * + + +++ Angle PHI ARG+ 78 287.00 307.00 11 6.91 17.42 ++ +++ ++ ++ +* Angle PSI LEU 79 310.00 330.00 10 7.15 24.03 ++ ++*+ + + + + Angle PSI LYS+ 80 311.00 331.00 8 4.13 14.31 ++ + * + + ++ Angle PSI GLN 81 312.00 338.00 17 10.62 25.82 ++ +++ +++++++++ ++* Angle PHI LEU 82 271.00 301.00 6 4.38 20.16 + + + + + * Angle PHI GLU- 90 283.00 303.00 6 3.49 15.38 + * + ++ + 62 violated distance constraints. 38 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 3.09 +/- 0.49 A (2.22..3.77 A) Average heavy atom RMSD to mean : 3.47 +/- 0.58 A (2.54..4.59 A)