Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 33.64 60 42.0 1.15 35 24.9 0.79 17 245.3 25.23 2 33.85 66 46.4 1.26 28 20.8 0.64 16 190.9 19.75 3 34.28 67 46.6 1.00 26 23.1 0.55 12 222.1 36.69 4 36.80 61 45.0 0.99 30 23.8 0.53 15 249.5 33.80 5 36.82 61 46.5 1.15 27 21.5 0.54 16 252.0 39.25 6 36.96 59 47.4 1.19 37 24.3 0.53 16 248.4 28.97 7 37.57 62 46.5 1.21 29 23.7 0.53 20 259.0 35.62 8 38.06 58 47.4 1.21 40 26.5 0.48 15 213.5 24.72 9 38.09 69 48.4 1.18 34 24.7 0.38 14 233.8 32.42 10 38.47 62 45.5 1.04 39 25.7 0.60 18 268.0 34.65 11 38.83 68 48.5 1.38 32 27.3 0.51 16 257.8 33.51 12 38.99 55 49.1 1.38 35 23.7 0.42 17 229.4 31.61 13 39.27 56 45.0 1.33 32 24.1 0.47 19 259.8 33.27 14 39.95 65 50.0 1.03 34 26.8 0.52 17 267.0 39.49 15 39.99 59 44.7 1.27 40 27.8 0.49 15 253.8 32.27 16 40.05 69 47.7 1.39 41 27.0 0.44 16 237.5 28.16 17 40.29 64 47.5 1.12 37 25.7 0.76 16 255.9 33.04 18 40.70 60 45.2 1.47 38 28.6 0.50 19 280.0 35.48 19 40.76 69 46.2 0.95 43 28.0 0.70 13 235.5 35.91 20 40.93 70 47.7 1.37 42 26.7 0.55 16 256.3 38.72 Ave 38.21 63 46.7 1.20 35 25.2 0.55 16 245.8 32.63 +/- 2.21 5 1.8 0.15 5 2.1 0.10 2 20.2 4.98 Min 33.64 55 42.0 0.95 26 20.8 0.38 12 190.9 19.75 Max 40.93 70 50.0 1.47 43 28.6 0.79 20 280.0 39.49 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 ASN 65 - HD22 ASN 65 4.18 7 0.20 0.47 + + + * ++ + # peak 417 # SUP 7.05 Upper HN LEU 50 - HN HIS 51 3.87 16 0.40 0.55 +++++ ++*+ +++++ ++ # peak 429 # SUP 6.57 Upper HN HIS 51 - HB3 TYR 59 4.97 13 0.43 1.16 +++ + +* + + ++++ + # peak 439 # SUP 1.31 HN HIS 51 - HB2 HIS 69 # SUP 0.02 Upper HN HIS 51 - HB2 PHE 60 5.24 16 0.59 1.24 ++++++++ + ++*++ ++ # peak 441 # SUP 1.80 HB3 PHE 41 - HN HIS 51 # SUP 2.01 HB2 PHE 41 - HN HIS 51 # SUP 1.55 Upper HB2 CYS 53 - HN ALA 57 4.79 8 0.22 0.49 ++ ++* + ++ # peak 477 # SUP 3.79 HN ALA 57 - HB2 PHE 60 # SUP 0.83 Upper HN HIS 69 - HB3 PHE 70 4.68 6 0.22 0.41 + + + * + + # peak 491 # SUP 5.60 Upper HG3 ARG+ 78 - HN LYS+ 80 3.87 20 0.62 0.96 ++++*+++++++++++++++ # peak 551 # SUP 3.76 Upper HB3 ASN 65 - HN LYS+ 67 4.85 6 0.23 0.44 ++ + *+ + # peak 569 # SUP 3.57 HB2 PHE 60 - HN LYS+ 67 # SUP 1.72 Upper HG2 LYS+ 77 - HN LEU 79 3.69 20 0.75 0.88 +++++++*++++++++++++ # peak 578 # SUP 2.82 Upper HN LEU 79 - HG LEU 79 3.74 11 0.38 0.73 *+ + ++ ++++++ # peak 585 # SUP 8.40 Upper HN LEU 79 - HG3 LYS+ 80 3.83 6 0.24 0.58 ++ * + ++ # peak 588 # SUP 6.26 HN LEU 79 - HG2 LYS+ 80 # SUP 6.25 HN LEU 79 - HD2 LYS+ 80 # SUP 5.26 HG2 LYS+ 76 - HN LEU 79 # SUP 0.99 Upper HN LEU 50 - HE ARG+ 52 5.12 7 0.28 1.08 + + *+++ + # peak 604 # SUP 0.56 HN LEU 50 - HD22 ASN 65 # SUP 0.02 Upper HN HIS 69 - HN SER 72 5.50 16 0.53 0.97 ++ +++* +++++ +++++ # peak 632 # SUP 2.31 Upper HN ARG+ 58 - HB2 PHE 60 4.82 13 0.47 0.85 ++*++ ++++ ++ ++ # peak 661 # SUP 2.94 HB3 CYS 53 - HN ARG+ 58 # SUP 1.16 Upper HN GLY 48 - HA1 GLY 49 4.34 7 0.23 0.92 + + + ++ * + # peak 694 # SUP 4.78 HN GLY 48 - HA ILE 61 # SUP 1.50 Upper HN ARG+ 52 - HB2 LEU 79 4.22 16 0.56 1.33 ++++++++++ * +++++ # peak 739 # SUP 6.72 HN ARG+ 52 - HG2 ARG+ 78 # SUP 0.47 Upper HN ARG+ 52 - HN CYS 53 4.04 18 0.32 0.36 ++++++++++ ++* +++++ # peak 741 # SUP 4.61 Upper HN CYS 53 - HN ARG+ 58 4.40 18 0.66 1.27 +++ +++++++++ *+++++ # peak 757 # SUP 0.86 HN LEU 50 - HN CYS 53 # SUP 0.84 Upper HN CYS 53 - QD2 LEU 82 4.59 10 0.31 0.73 ++ * +++ + + ++ # peak 761 # SUP 0.68 HN CYS 53 - HG LEU 66 # SUP 0.75 QD1 LEU 50 - HN CYS 53 # SUP 0.49 HN CYS 53 - HG LEU 82 # SUP 1.65 Upper HN CYS 53 - QD PHE 60 4.49 7 0.23 0.65 *+ + ++ + + # peak 763 # SUP 0.75 Upper HN TYR 59 - HB2 PHE 60 4.73 16 0.60 0.83 +++++ +*++++ +++++ # peak 821 # SUP 5.73 Upper HN ASP- 44 - HG LEU 45 4.76 17 0.55 0.91 +++++++ ++ ++++ *+++ # peak 844 # SUP 3.78 HN ASP- 44 - HB3 LEU 50 # SUP 0.38 Upper HB3 LYS+ 67 - HN THR 68 3.74 6 0.17 0.43 + ++ + + * # peak 848 # SUP 6.94 HB3 LEU 66 - HN THR 68 # SUP 3.61 Upper HN GLY 49 - QE TYR 59 5.01 12 0.30 0.66 ++++++++ * ++ + # peak 873 # SUP 3.19 Upper HA VAL 84 - HN GLU- 85 3.28 11 0.22 0.36 + ++ +++ +++ +* # peak 899 # SUP 3.00 Upper HA GLU- 40 - HN PHE 41 3.17 11 0.26 0.47 ++++ ++++ + * + # peak 931 # SUP 2.83 HN PHE 41 - HA PRO 43 # SUP 1.45 Upper HN HIS 69 - HZ PHE 70 4.88 20 0.58 0.80 +++++++*++++++++++++ # peak 1234 # SUP 4.79 Upper HN GLU- 40 - HN LEU 79 4.90 16 0.41 0.73 +++++ ++++++ +*+++ # peak 1292 # SUP 1.71 Upper HB3 LEU 45 - HN GLY 48 5.23 10 0.24 0.59 + +++ + + + + +* # peak 1478 # SUP 3.83 HN GLY 48 - HB3 LEU 50 # SUP 3.28 HN GLY 48 - HB2 LEU 50 # SUP 1.97 Upper QD2 LEU 54 - HN LEU 66 4.43 8 0.31 0.92 + ++ +++ + * # peak 1518 # SUP 2.84 Upper HA LYS+ 80 - HD3 LYS+ 80 3.99 8 0.28 0.80 ++ +++ *+ + # peak 218 # SUP 5.65 Upper HA LEU 50 - QD2 LEU 50 3.17 8 0.23 0.82 + ++ *+ + + + # peak 319 # SUP 4.97 Upper HA CYS 56 - HD3 ARG+ 58 5.50 6 0.22 0.53 ++ + *++ # peak 453 # SUP 0.24 HD3 ARG+ 58 - HA VAL 84 # SUP 0.02 HD3 ARG+ 58 - HA GLN 89 # SUP 0.02 Upper QD1 LEU 54 - HB3 LEU 66 3.15 8 0.31 0.78 ++ ++ * + + + # peak 522 # SUP 3.84 Upper QD2 LEU 54 - HB3 LEU 66 3.32 13 0.39 0.69 * +++ ++++++ + + + # peak 523 # SUP 6.66 Upper HB3 SER 72 - HB3 LYS+ 73 3.00 14 0.38 0.62 +++++ ++ + ++ *+++ # peak 638 # SUP 0.02 HA SER 72 - HB3 LYS+ 73 # SUP 0.02 HB3 SER 72 - HB3 LYS+ 76 # SUP 0.02 HA SER 72 - HB3 LYS+ 76 # SUP 0.02 HA ARG+ 71 - HB3 LYS+ 76 # SUP 0.02 HA ARG+ 71 - HB3 LYS+ 73 # SUP 0.02 HB2 LYS+ 80 - HA SER 83 # SUP 0.02 Upper HD2 LYS+ 77 - HD3 LYS+ 80 3.27 9 0.29 0.78 + * ++ + +++ + # peak 715 # SUP 0.27 HD3 LYS+ 76 - HD2 LYS+ 77 # SUP 2.23 HG3 LYS+ 76 - HD2 LYS+ 77 # SUP 2.25 Upper HA GLU- 40 - HD3 LYS+ 80 3.90 9 0.24 0.87 ++ ++ + * ++ + # peak 727 # SUP 1.43 Upper HG LEU 45 - HB2 TYR 59 4.72 10 0.30 0.86 + ++ + + ++ +*+ # peak 822 # SUP 0.86 HG LEU 45 - HB2 PHE 60 # SUP 0.23 HG LEU 45 - HD2 ARG+ 58 # SUP 0.16 Upper HD3 LYS+ 77 - HG2 LYS+ 80 2.72 8 0.19 0.51 + + +*+ + ++ # peak 871 # SUP 0.98 HD3 LYS+ 77 - HG3 LYS+ 80 # SUP 0.87 Upper HB2 ARG+ 52 - HB2 LEU 79 3.07 16 0.64 1.30 ++++++++ +*+++ +++ # peak 1201 # SUP 7.28 Upper HG LEU 45 - QD2 LEU 50 3.65 6 0.21 0.87 +*+ ++ + # peak 1260 # SUP 3.39 Upper HA LEU 54 - HB3 LEU 66 3.12 15 0.54 1.09 ++ + + ++++ +++*+++ # peak 1349 # SUP 6.20 Upper HA PHE 70 - HG3 ARG+ 71 4.44 12 0.37 0.59 + + *+ ++ +++++ + # peak 1504 # SUP 4.61 HB3 LEU 66 - HA PHE 70 # SUP 1.13 HB3 LYS+ 67 - HA PHE 70 # SUP 1.70 Upper HB3 LYS+ 67 - HB3 PHE 70 4.44 19 0.50 0.91 +++++++++++++*+ ++++ # peak 1507 # SUP 2.59 HB3 LEU 66 - HB3 PHE 70 # SUP 2.50 Upper HN HIS 69 - HA PHE 70 4.41 20 0.63 0.73 +++++++++++++*++++++ # peak 1514 # SUP 5.33 Upper HB2 CYS 56 - HB3 ARG+ 58 4.97 9 0.27 0.55 + + +++ *+ ++ # peak 1521 # SUP 3.78 HB3 ARG+ 58 - HB2 PHE 60 # SUP 5.53 Upper HA GLU- 40 - HD3 ARG+ 78 3.85 7 0.22 0.69 ++ + +* + + # peak 1540 # SUP 1.79 Upper HB3 PHE 41 - QD2 LEU 50 4.41 9 0.26 0.82 + + + + *+ + + + # peak 1611 # SUP 2.43 HB2 PHE 41 - QD2 LEU 50 # SUP 2.12 Upper HB3 PHE 41 - HA PRO 43 4.18 6 0.24 0.47 +++ * ++ # peak 1612 # SUP 1.13 HA GLU- 40 - HB2 PHE 41 # SUP 3.16 HA GLU- 40 - HB3 PHE 41 # SUP 3.21 HB2 PHE 41 - HA PRO 43 # SUP 0.29 Upper HN GLU- 40 - HB2 PHE 41 4.27 11 0.36 0.82 ++ +++++ + *++ # peak 1618 # SUP 1.47 HN GLU- 40 - HB3 PHE 41 # SUP 2.09 Upper QB ALA 55 - HB3 LEU 66 4.25 13 0.71 1.47 + +++ ++++++ + * + # peak 1721 # SUP 0.02 HB3 LEU 66 - HG2 ARG+ 78 # SUP 0.02 HB3 LEU 66 - HB2 LEU 79 # SUP 0.02 QB ALA 57 - HB3 LEU 66 # SUP 0.02 Upper HG LEU 50 - HB3 TYR 59 4.72 12 0.37 1.10 +++ + + + +*+ + ++ # peak 1768 # SUP 2.92 HB2 ARG+ 52 - HB3 TYR 59 # SUP 2.53 Upper HB3 PRO 46 - HB3 TYR 59 4.75 9 0.29 0.73 ++ + +++ +* + # peak 1770 # SUP 2.79 HB3 ASP- 44 - HB3 PRO 46 # SUP 0.84 Upper HB3 PRO 46 - HB2 TYR 59 5.16 9 0.22 0.73 +++ + + ++ *+ # peak 1771 # SUP 2.56 Upper HD3 ARG+ 58 - HB2 TYR 59 4.71 20 0.46 0.76 +++++++++++++*++++++ # peak 1775 # SUP 4.17 HB2 TYR 59 - HB2 PHE 60 # SUP 5.27 Upper QD PHE 60 - HB3 ASN 65 3.35 7 0.23 0.69 +++ + * + + # peak 1790 # SUP 4.09 Upper HB2 PHE 60 - HA THR 64 4.40 10 0.29 0.59 + + + ++* ++ + + # peak 1882 # SUP 1.91 HB3 ASP- 62 - HA THR 64 # SUP 0.98 HA THR 64 - HE3 LYS+ 67 # SUP 0.75 Upper HA THR 68 - HA HIS 69 3.97 20 0.65 0.71 +++++++++++++*++++++ # peak 1891 # SUP 4.58 HA THR 68 - HB2 SER 72 # SUP 1.42 Upper HA THR 68 - HB3 HIS 69 5.36 10 0.26 0.43 ++ +* + ++ +++ # peak 1892 # SUP 4.67 Upper QE PHE 60 - QD1 LEU 66 4.00 9 0.24 0.71 +++ + + * + ++ # peak 1907 # SUP 2.69 Upper QD PHE 60 - QD1 LEU 66 3.63 12 0.42 0.97 +++++ + ++ +* ++ # peak 1908 # SUP 4.89 Upper HA GLU- 40 - HG2 LYS+ 77 4.23 15 0.40 1.06 +++++ ++++ +++*++ # peak 1931 # SUP 1.77 Upper HB2 HIS 69 - HZ PHE 70 5.37 10 0.32 0.72 + *+ +++++ + + # peak 1945 # SUP 4.01 Upper HD3 ARG+ 78 - HG LEU 79 3.93 14 0.45 1.00 +++++++ * ++ + ++ + # peak 1951 # SUP 4.11 HD3 ARG+ 58 - HG LEU 79 # SUP 0.02 Upper HB2 ASP- 42 - QD2 LEU 45 3.79 8 0.19 0.71 ++ ++ ++ * + # peak 1996 # SUP 6.69 QD2 LEU 45 - HB3 TYR 59 # SUP 2.26 Upper QD1 LEU 45 - QE TYR 59 5.12 13 0.36 0.77 ++ + ++ +++ + + ++* # peak 2002 # SUP 2.00 Upper QD2 LEU 45 - QE TYR 59 4.27 15 0.53 1.12 +++++ + + ++ +++* ++ # peak 2003 # SUP 2.00 Upper HN ALA 55 - HB3 CYS 56 4.89 15 0.42 0.81 ++ ++++++ + +++*++ # peak 2010 # SUP 4.21 Upper HB2 CYS 56 - HB2 ARG+ 58 4.84 8 0.25 0.50 ++ + ++ ++ * # peak 2020 # SUP 4.15 Upper HB2 LEU 45 - HD3 PRO 46 4.03 12 0.34 0.73 +++++ ++ + +++ * # peak 2061 # SUP 7.19 Upper HA1 GLY 47 - HA ILE 61 3.93 13 0.42 1.38 ++ +++++ *+ ++++ # peak 2077 # SUP 0.98 HA1 GLY 47 - HA1 GLY 49 # SUP 1.47 Upper HA2 GLY 48 - HN LEU 50 4.68 12 0.55 1.39 + +++++ ++ *+ ++ # peak 2085 # SUP 3.57 Upper HN LEU 50 - HG LEU 50 3.70 10 0.25 0.60 + +++ + ++ ++* # peak 2103 # SUP 6.84 Upper HN LEU 50 - QD2 LEU 50 3.90 18 0.46 0.80 +++++++++ ++++*++++ # peak 2104 # SUP 6.28 Upper HA LEU 66 - HA HIS 69 4.48 18 0.67 0.94 ++++++++++ +* ++++++ # peak 2178 # SUP 2.18 Upper HA LYS+ 73 - HN ARG+ 78 4.15 7 0.26 0.60 * ++ + + ++ # peak 2185 # SUP 2.66 Upper HA LYS+ 73 - HG2 LYS+ 77 3.97 17 0.47 0.69 +++++ ++++++ +* ++++ # peak 2187 # SUP 4.76 Upper HN ARG+ 78 - HD2 ARG+ 78 5.03 8 0.27 0.64 * ++ +++ ++ # peak 2199 # SUP 6.28 HN HIS 75 - HD2 ARG+ 78 # SUP 1.58 Upper QD PHE 60 - HN ASN 65 4.99 10 0.27 0.73 +* + + ++ ++++ # peak 116 # SUP 4.39 Upper QD PHE 70 - QD2 LEU 79 5.16 7 0.21 0.66 *+ + + +++ # peak 140 # SUP 0.75 Upper QE PHE 60 - HB2 HIS 69 4.98 14 0.40 0.72 ++++ ++* ++ +++++ # peak 154 # SUP 0.91 HB3 TYR 59 - QE PHE 60 # SUP 7.35 Upper QE PHE 60 - HG LEU 66 4.79 6 0.19 0.63 +*+ + + + # peak 157 # SUP 1.90 QE PHE 60 - QD1 ILE 61 # SUP 3.73 QD1 LEU 50 - QE PHE 60 # SUP 0.73 QE PHE 60 - QD2 LEU 82 # SUP 0.14 Upper QD1 LEU 45 - QE TYR 59 4.51 13 0.44 0.85 +*+++ ++ ++ +++ + # peak 228 # SUP 2.00 QE TYR 59 - QD1 LEU 79 # SUP 0.42 Angle PHI PHE 41 238.00 286.00 16 9.68 24.12 ++ + +++ +++++++++* Angle PSI PHE 41 114.00 136.00 15 7.48 15.15 ++ +++ ++++ ++ + *++ Angle PSI ASP- 42 118.00 152.00 6 3.23 22.00 ++ +* + + Angle PSI PRO 46 122.00 150.00 11 7.03 16.15 + ++*++ + ++ + + Angle PSI ARG+ 52 129.00 163.00 16 16.49 28.94 +++++ ++*+++ +++++ Angle PHI ARG+ 58 210.00 254.00 20 9.58 12.84 ++++++++++++*+++++++ Angle PSI ARG+ 58 142.00 170.00 20 26.78 34.65 +++++++++*++++++++++ Angle PHI TYR 59 206.00 254.00 19 12.20 18.20 +++++++++++ +++++++* Angle PHI PHE 60 220.00 256.00 20 31.89 39.49 +++++++++++++*++++++ Angle PSI PHE 60 142.00 176.00 6 3.50 12.76 + + + * + + Angle PHI LEU 66 285.00 305.00 6 3.55 7.01 + + ++ + * Angle PSI THR 68 309.00 329.00 20 17.23 21.20 +++++++++++++++++++* Angle PHI PHE 70 266.00 302.00 7 3.52 10.33 * + +++ + + Angle PHI ASP- 74 285.00 305.00 12 5.14 9.95 ++ + + * +++ ++++ Angle PHI HIS 75 286.00 306.00 20 16.89 25.56 ++++++++++++++*+++++ Angle PSI LYS+ 76 310.00 330.00 16 6.98 11.35 ++ * ++++ ++++ +++++ Angle PHI ARG+ 78 287.00 307.00 18 8.27 11.93 ++ + ++++++++++*++++ Angle PSI LEU 79 310.00 330.00 20 11.87 17.18 +++++*++++++++++++++ 84 violated distance constraints. 18 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.96 +/- 0.32 A (0.56..1.63 A) Average heavy atom RMSD to mean : 1.44 +/- 0.24 A (1.03..1.95 A)