Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 38.49 57 48.5 1.06 34 25.7 0.53 18 267.4 41.10 2 39.03 55 47.8 1.14 34 27.7 0.51 18 232.8 26.58 3 40.05 62 47.8 1.05 37 29.8 0.57 19 275.9 37.12 4 40.13 65 47.9 1.27 33 28.1 0.58 14 214.7 28.88 5 40.25 72 51.0 1.18 30 27.2 0.50 16 239.7 38.30 6 40.45 60 48.9 1.50 31 26.8 0.50 22 302.5 31.13 7 40.47 54 45.2 1.82 42 27.2 0.60 21 261.8 31.80 8 40.59 63 46.0 1.67 27 27.8 0.62 18 275.3 29.52 9 40.78 60 49.1 1.29 36 27.7 0.57 19 254.7 27.89 10 40.84 62 47.0 1.12 36 30.3 0.64 15 238.1 26.75 11 40.99 73 51.6 1.09 36 31.0 0.55 16 211.0 24.91 12 41.01 60 47.4 1.67 37 27.8 0.68 19 259.3 27.96 13 41.47 66 48.8 1.27 45 30.2 0.64 18 252.8 28.70 14 41.80 70 49.9 1.22 35 29.1 0.55 21 264.5 29.48 15 41.80 67 49.4 1.08 41 29.8 0.44 21 290.0 39.68 16 41.84 62 50.1 1.13 42 30.4 0.57 18 246.0 34.82 17 41.91 59 47.2 1.54 37 30.6 0.63 22 288.7 29.65 18 42.01 65 50.4 1.12 39 30.4 0.48 23 287.8 33.13 19 42.06 63 50.8 1.17 36 25.8 0.57 14 221.7 30.67 20 42.31 70 52.2 1.03 31 30.1 0.54 17 239.5 31.07 Ave 40.92 63 48.8 1.27 36 28.7 0.56 18 256.2 31.46 +/- 1.00 5 1.8 0.23 4 1.6 0.06 3 25.3 4.44 Min 38.49 54 45.2 1.03 27 25.7 0.44 14 211.0 24.91 Max 42.31 73 52.2 1.82 45 31.0 0.68 23 302.5 41.10 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 HN ASP- 36 - HB3 PRO 37 4.28 19 0.70 0.92 +++++++*+++ ++++++++ # peak 95 # SUP 3.37 Upper HN HIS 51 - HN PHE 60 5.27 20 0.75 1.09 ++++++++++*+++++++++ # peak 324 # SUP 2.75 HN PHE 60 - HN ASN 65 # SUP 0.83 Upper HN PHE 60 - HB ILE 61 4.33 9 0.27 0.51 + +++ + * +++ # peak 325 # SUP 5.53 HG3 PRO 46 - HN PHE 60 # SUP 1.05 Upper HN LEU 54 - HG2 LYS+ 67 4.71 12 0.30 0.56 + +++ ++ + +*+ ++ # peak 400 # SUP 1.37 HB2 ARG+ 52 - HN LEU 54 # SUP 1.60 Upper HG3 ARG+ 71 - HN LYS+ 73 4.48 20 0.68 0.79 +++++++++++++++*++++ # peak 407 # SUP 1.73 HN LYS+ 73 - HB3 LYS+ 77 # SUP 0.76 Upper HN LEU 50 - HN HIS 51 3.86 12 0.34 0.62 + ++ + ++ + +*++ + # peak 429 # SUP 6.57 Upper QD2 LEU 54 - HN ALA 57 4.68 9 0.26 0.53 + ++ + + ++ +* # peak 476 # SUP 0.99 HN ALA 57 - QD2 LEU 82 # SUP 1.46 HN ALA 57 - HG LEU 82 # SUP 0.95 Upper HN HIS 75 - HB3 LYS+ 77 3.61 10 0.29 0.41 *++ + + +++ + + # peak 519 # SUP 5.05 HN HIS 75 - HB3 LYS+ 76 # SUP 5.19 HN HIS 75 - HB2 ARG+ 78 # SUP 0.98 Upper HG3 ARG+ 78 - HN LYS+ 80 3.86 19 0.67 1.07 +++++*+++ ++++++++++ # peak 551 # SUP 3.68 Upper HN LEU 79 - HG2 LYS+ 80 3.83 11 0.31 0.76 ++ + + ++++ +*+ # peak 588 # SUP 5.51 HN LEU 79 - HG3 LYS+ 80 # SUP 6.13 HN LEU 79 - HD2 LYS+ 80 # SUP 5.09 HG2 LYS+ 76 - HN LEU 79 # SUP 1.37 Upper HN HIS 69 - HN SER 72 5.50 6 0.23 0.56 ++ *+ + + # peak 632 # SUP 1.92 Upper HN GLY 48 - HA1 GLY 49 4.33 13 0.47 0.94 +++ ++ *++ ++ +++ # peak 694 # SUP 4.96 HN GLY 48 - HA ILE 61 # SUP 1.49 Upper HN GLY 47 - HA1 GLY 49 5.16 13 0.58 1.50 +++ * +++ +++ +++ # peak 707 # SUP 2.36 HN GLY 47 - HA ILE 61 # SUP 1.62 Upper HN ARG+ 52 - HN CYS 53 4.03 20 0.39 0.45 ++++++++*+++++++++++ # peak 741 # SUP 4.62 Upper HN CYS 53 - HB2 LEU 79 4.16 11 0.34 0.81 +*+ + ++ ++ +++ # peak 755 # SUP 4.01 HN CYS 53 - QB ALA 55 # SUP 1.42 Upper HN CYS 53 - HN ARG+ 58 4.39 20 0.81 1.00 ++++++*+++++++++++++ # peak 757 # SUP 1.50 Upper HN CYS 53 - QE PHE 60 4.32 17 0.45 0.81 + +++++ +++ *+++++++ # peak 758 # SUP 3.91 Upper HN ARG+ 78 - HG3 ARG+ 78 3.77 12 0.26 0.56 + + ++++ +++ *++ # peak 767 # SUP 7.89 HN LEU 45 - HG3 PRO 46 # SUP 4.56 Upper HN TYR 59 - HB2 PHE 60 4.72 17 0.40 0.68 ++++++++++* ++++ ++ # peak 821 # SUP 0.02 HB3 HIS 51 - HN TYR 59 # SUP 0.02 Upper HN ASP- 44 - HG LEU 45 4.75 16 0.49 0.91 *++ ++++ +++ ++++++ # peak 844 # SUP 3.78 Upper HN GLY 49 - HB3 LEU 50 4.66 7 0.27 0.82 * + + + + ++ # peak 865 # SUP 4.75 Upper HN PHE 41 - HG3 ARG+ 78 4.29 8 0.23 0.74 ++ + + + * ++ # peak 934 # SUP 2.38 HG2 PRO 37 - HN PHE 41 # SUP 0.58 Upper HN VAL 113 - HA SER 114 3.48 11 0.29 0.34 +++++ + + + *+ + # peak 978 # SUP 2.90 Upper HN HIS 69 - HZ PHE 70 4.87 20 0.51 0.75 ++++*+++++++++++++++ # peak 1234 # SUP 4.76 Upper HN PHE 41 - HB2 ASP- 42 5.29 10 0.31 0.87 *++ + ++ + ++ + # peak 1511 # SUP 2.98 HB3 ASP- 36 - HN PHE 41 # SUP 0.19 Upper QD2 LEU 54 - HN LEU 66 4.43 9 0.31 0.77 +* ++ + ++ + + # peak 1518 # SUP 3.35 Upper HA LYS+ 80 - HD3 LYS+ 80 4.19 9 0.27 0.80 ++ ++*+++ + # peak 218 # SUP 5.15 Upper HA ARG+ 106 - HG3 ARG+ 106 3.16 9 0.17 0.40 + ++ + + * +++ # peak 305 # SUP 4.62 Upper QD2 LEU 54 - HB3 LEU 66 3.48 8 0.23 0.49 + + + + *++ + # peak 523 # SUP 9.34 Upper HB3 ARG+ 106 - HG3 ARG+ 106 2.42 20 0.46 0.56 ++++++++++++++++++*+ # peak 673 # SUP 4.62 Upper HG3 ARG+ 106 - HB3 LEU 107 4.44 10 0.19 0.36 ++++ + + *+ + + # peak 796 # SUP 4.12 Upper HG LEU 54 - HB3 LEU 66 3.31 10 0.28 1.02 + +* ++ + +++ + # peak 1110 # SUP 5.27 Upper HB2 ARG+ 52 - HB2 LEU 79 3.22 12 0.38 1.05 +*++ + + ++ + +++ # peak 1201 # SUP 5.57 Upper HA LEU 54 - HB3 LEU 66 3.27 20 0.49 0.85 ++++++++++++++++*+++ # peak 1349 # SUP 5.27 HA GLU- 93 - HB3 ARG+ 94 # SUP 2.92 Upper HA LEU 54 - QD2 LEU 54 3.29 10 0.32 0.63 + ++ ++ + +++ * # peak 1355 # SUP 6.11 Upper HA ARG+ 106 - HB3 LEU 107 3.44 20 0.43 0.61 *+++++++++++++++++++ # peak 1361 # SUP 4.15 Upper HA ARG+ 78 - HD3 ARG+ 78 4.08 14 0.39 0.79 + + +++++ ++ + ++*+ # peak 1460 # SUP 5.76 HA LEU 54 - HD3 ARG+ 78 # SUP 0.75 Upper HA PHE 70 - HG3 ARG+ 71 4.66 13 0.34 0.51 +*++ + +++++ + ++ # peak 1504 # SUP 4.61 HB3 LEU 66 - HA PHE 70 # SUP 1.86 HB3 LYS+ 67 - HA PHE 70 # SUP 1.44 Upper HB3 LYS+ 67 - HB3 PHE 70 4.65 19 0.41 0.53 +++++++++++ +*++++++ # peak 1507 # SUP 2.04 HB3 LEU 66 - HB3 PHE 70 # SUP 3.45 Upper HN HIS 69 - HA PHE 70 4.62 20 0.55 0.65 ++++++++++++++*+++++ # peak 1514 # SUP 5.34 Upper HA PHE 60 - HB ILE 61 4.81 19 0.59 1.03 ++ ++++++++++++++++* # peak 1577 # SUP 6.28 HA TYR 59 - HB ILE 61 # SUP 1.68 Upper HG12 ILE 61 - HA ASP- 62 4.89 8 0.22 0.56 +++ + +++ * # peak 1583 # SUP 4.75 HA1 GLY 47 - HG12 ILE 61 # SUP 0.75 Upper HA PHE 60 - HG13 ILE 61 5.26 19 0.68 0.97 ++++++++*++ ++++++++ # peak 1588 # SUP 6.36 HA TYR 59 - HG13 ILE 61 # SUP 1.78 Upper HN ALA 55 - HB3 LEU 66 4.46 20 0.70 0.87 +++++++++++++++*++++ # peak 1638 # SUP 4.43 Upper HN GLY 49 - QD1 LEU 50 4.48 9 0.27 0.67 + +++ ++* ++ # peak 1686 # SUP 4.75 Upper HB2 LEU 45 - HA1 GLY 49 5.50 7 0.28 1.10 + + * ++ ++ # peak 1693 # SUP 4.17 Upper HB2 ASP- 42 - QD1 LEU 45 4.24 6 0.20 0.65 + + + +* + # peak 1702 # SUP 5.58 Upper HG3 PRO 46 - HB2 TYR 59 4.61 6 0.18 0.75 * + + + + + # peak 1766 # SUP 4.02 Upper HB2 ARG+ 52 - HB2 TYR 59 5.04 6 0.24 0.78 +++ + * + # peak 1767 # SUP 1.54 HB2 TYR 59 - HB3 LEU 79 # SUP 1.51 HG LEU 50 - HB2 TYR 59 # SUP 1.27 Upper HD2 ARG+ 58 - HB3 TYR 59 3.37 17 0.63 0.99 + ++*++++ +++++++++ # peak 1773 # SUP 5.64 HB3 TYR 59 - HB2 PHE 60 # SUP 6.16 Upper HB3 PHE 41 - HB3 ASP- 42 5.28 13 0.37 0.82 ++++ + ++++++ +* # peak 1836 # SUP 4.00 HB2 PHE 41 - HB3 ASP- 42 # SUP 3.32 Upper HA THR 68 - HA HIS 69 4.16 20 0.47 0.52 +++++++*++++++++++++ # peak 1891 # SUP 4.20 HA THR 68 - HB2 SER 72 # SUP 1.22 Upper HG LEU 66 - QD PHE 70 4.06 20 0.89 1.05 +++++++++*++++++++++ # peak 1902 # SUP 3.21 HG LEU 66 - HN HIS 69 # SUP 5.93 Upper HN TYR 59 - HG LEU 79 4.63 11 0.49 1.18 + +*+ + + +++++ # peak 1920 # SUP 3.48 HN LYS+ 77 - HG LEU 79 # SUP 0.88 Upper HB2 HIS 69 - HZ PHE 70 5.50 12 0.33 0.51 ++ +++++ + + +* + # peak 1945 # SUP 4.16 Upper HA SER 63 - HN LYS+ 67 4.78 18 0.53 0.73 +++ ++++++*++++++++ # peak 1977 # SUP 3.82 Upper HD3 ARG+ 58 - HG LEU 79 4.10 9 0.31 0.88 +* ++ + + +++ # peak 1988 # SUP 1.44 HD3 ARG+ 78 - HG LEU 79 # SUP 4.20 Upper QD1 LEU 45 - QE TYR 59 5.37 8 0.28 1.03 + ++ ++ ++ * # peak 2002 # SUP 2.00 Upper QD2 LEU 45 - QE TYR 59 4.48 14 0.47 1.00 +++ ++ ++ +++ +++* # peak 2003 # SUP 2.00 Upper HG3 ARG+ 71 - HB3 HIS 75 3.69 7 0.24 0.56 + + +* +++ # peak 2027 # SUP 2.50 HG3 ARG+ 71 - HB2 HIS 75 # SUP 1.09 HB2 HIS 75 - HB3 ARG+ 94 # SUP 0.16 Upper HA1 GLY 47 - HA1 GLY 49 4.12 18 0.72 1.27 + ++++++++++*+++++ + # peak 2077 # SUP 2.14 HA1 GLY 47 - HA ILE 61 # SUP 1.25 Upper HA2 GLY 48 - HN LEU 50 4.91 12 0.41 1.22 ++ ++ ++ + *+ +++ # peak 2085 # SUP 3.57 Upper HN LEU 50 - QD2 LEU 50 4.09 7 0.23 0.54 ++ + ++ * + # peak 2104 # SUP 6.32 Upper HA LEU 66 - HA HIS 69 4.70 7 0.28 0.57 +++ + * + + # peak 2178 # SUP 2.25 Upper HN TYR 59 - QD1 LEU 79 4.97 10 0.40 1.01 ++ + ++ +* ++ + # peak 2202 # SUP 1.85 Upper HB3 CYS 53 - QE PHE 60 4.61 20 0.64 0.83 +++++++++++++++++++* # peak 2246 # SUP 2.84 Upper HB2 CYS 53 - QD PHE 70 5.41 17 0.44 0.61 +++++++* +++ +++ +++ # peak 2248 # SUP 3.29 HB2 CYS 53 - HN HIS 69 # SUP 0.98 Upper QB ALA 55 - HE1 HIS 69 3.88 12 0.31 0.67 +++++ ++ * ++ + + # peak 44 # SUP 0.75 HE1 HIS 69 - HB2 LEU 79 # SUP 1.50 Upper QD TYR 59 - HB2 LEU 79 4.34 20 0.71 1.09 ++++++*+++++++++++++ # peak 91 # SUP 2.74 QD TYR 59 - HG2 ARG+ 78 # SUP 1.93 Upper HB2 LEU 45 - QD TYR 59 4.81 8 0.26 0.68 ++ +*+ ++ + # peak 94 # SUP 2.01 QD TYR 59 - HG LEU 82 # SUP 0.52 Upper HB3 TYR 59 - QD PHE 60 3.88 15 0.52 1.02 ++++ ++ +*++ +++ ++ # peak 109 # SUP 5.67 QD PHE 60 - HB2 HIS 69 # SUP 0.73 Upper QD PHE 60 - HN ASN 65 4.58 9 0.32 0.72 + + +*+ + + + + # peak 116 # SUP 4.00 Upper HB3 CYS 53 - QD PHE 70 4.78 15 0.44 0.79 +++++++ +++ +*+++ # peak 136 # SUP 3.29 Upper QD PHE 70 - QD2 LEU 79 4.73 7 0.25 1.03 + + + ++ *+ # peak 140 # SUP 0.75 Upper QE PHE 60 - HN LEU 66 4.24 20 1.10 1.82 ++++++*+++++++++++++ # peak 148 # SUP 2.96 QE PHE 60 - HN ARG+ 71 # SUP 0.24 Upper QE PHE 60 - HB2 HIS 69 4.56 20 0.92 1.06 *+++++++++++++++++++ # peak 154 # SUP 1.74 HB3 TYR 59 - QE PHE 60 # SUP 7.23 Upper HN LEU 66 - QE PHE 70 4.15 16 0.58 1.03 +++++ * +++ +++++++ # peak 166 # SUP 3.68 Upper QE TYR 59 - HB2 LEU 79 4.39 9 0.29 0.82 +++++ + *+ + # peak 224 # SUP 2.50 QE TYR 59 - HG2 ARG+ 78 # SUP 1.17 QB ALA 57 - QE TYR 59 # SUP 0.56 Angle PHI PHE 41 238.00 286.00 9 4.76 10.89 + *+ +++ + + + Angle PHI HIS 51 235.00 277.00 8 7.41 25.81 ++ + ++ + + * Angle PSI HIS 51 112.00 150.00 9 4.73 14.51 + + ++* ++ ++ Angle PSI ARG+ 52 129.00 163.00 20 14.63 21.48 +++++++++*++++++++++ Angle PHI CYS 53 265.00 307.00 20 16.15 24.91 +++++++++++*++++++++ Angle PHI LEU 54 289.00 309.00 14 7.30 15.26 + ++++ + *+++++++ Angle PHI ARG+ 58 210.00 254.00 20 12.54 15.91 +++++++++++++++++*++ Angle PSI ARG+ 58 142.00 170.00 20 26.44 31.07 +++++++++++++++++++* Angle PHI TYR 59 206.00 254.00 11 5.24 11.07 + + + ++ ++ *+++ Angle PHI PHE 60 220.00 256.00 20 30.32 41.10 *+++++++++++++++++++ Angle PHI THR 64 280.00 300.00 18 8.19 11.85 ++* +++++++++++++++ Angle PSI THR 64 309.00 329.00 12 4.94 9.74 + +*+ + + ++++++ Angle PHI ASN 65 287.00 307.00 13 6.08 10.84 + + + *+ ++ ++ ++++ Angle PSI ASN 65 309.00 335.00 7 4.23 9.46 ++ + +* + + Angle PSI LEU 66 307.00 327.00 20 10.07 13.06 ++++++++++++*+++++++ Angle PHI LYS+ 67 285.00 305.00 18 8.96 11.51 ++++++ ++ ++++*+++++ Angle PHI THR 68 284.00 304.00 10 4.68 9.83 * +++ +++ + + + Angle PSI THR 68 309.00 329.00 20 9.01 12.46 ++++++++*+++++++++++ Angle PSI LYS+ 76 310.00 330.00 16 8.47 19.88 +++ ++ +++++++++* + Angle PHI LYS+ 77 285.00 305.00 12 5.12 10.38 ++ + +++ * +++++ Angle PHI ARG+ 78 287.00 307.00 9 4.86 16.21 +++ * + +++ + Angle PSI ARG+ 78 312.00 332.00 6 3.28 11.63 + +* + + + Angle PSI LEU 79 310.00 330.00 12 7.13 16.52 + ++++ ++*+ ++ + 78 violated distance constraints. 23 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 1.15 +/- 0.18 A (0.89..1.58 A) Average heavy atom RMSD to mean : 1.62 +/- 0.18 A (1.35..2.02 A)