Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 7.85 76 19.6 0.65 6 9.4 0.35 2 84.2 16.41 2 9.02 73 20.8 0.67 5 11.4 0.34 4 96.7 15.83 3 9.49 84 22.0 0.54 5 12.1 0.37 5 97.2 15.37 4 9.50 71 20.8 0.89 2 9.9 0.21 6 91.5 15.99 5 9.72 83 22.2 0.77 3 12.0 0.28 6 116.4 16.50 6 9.74 74 21.6 0.78 4 10.9 0.32 5 100.1 15.74 7 9.78 81 22.8 0.58 6 11.6 0.41 4 88.8 16.89 8 9.91 84 22.8 0.59 6 11.5 0.35 8 119.5 13.23 9 9.96 78 22.0 0.73 4 12.0 0.37 7 117.3 15.09 10 9.97 77 22.0 0.74 4 12.9 0.30 6 107.2 15.06 11 10.06 85 23.6 0.55 2 12.6 0.28 9 124.1 16.08 12 10.35 79 21.8 0.67 11 11.7 0.34 8 101.6 15.04 13 10.46 77 22.1 0.63 9 12.8 0.25 5 109.9 16.56 14 10.66 82 22.7 0.53 8 13.6 0.41 6 109.8 15.36 15 10.73 75 22.1 0.90 5 11.9 0.29 9 116.3 14.66 16 10.94 74 22.3 0.83 10 10.1 0.32 5 100.1 11.59 17 10.95 82 23.6 0.91 10 13.1 0.39 6 103.4 15.45 18 11.16 69 22.1 1.05 10 11.9 0.32 3 96.4 14.38 19 11.31 78 24.2 0.74 10 13.3 0.36 6 103.2 15.29 20 11.32 79 23.2 0.86 10 12.6 0.36 5 91.2 16.07 Ave 10.14 78 22.2 0.73 7 11.9 0.33 6 103.7 15.33 +/- 0.83 4 1.0 0.14 3 1.1 0.05 2 10.8 1.19 Min 7.85 69 19.6 0.53 2 9.4 0.21 2 84.2 11.59 Max 11.32 85 24.2 1.05 11 13.6 0.41 9 124.1 16.89 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.10 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HA ARG+ 94 - HN ALA 95 3.42 20 0.17 0.22 +++++*++++++++++++++ # peak 55 # SUP 2.08 Upper HN GLU- 90 - HB3 GLU- 90 3.37 18 0.13 0.16 ++*++++++++++++ ++ + # peak 202 # SUP 1.00 HN GLU- 90 - HB3 GLU- 91 # SUP 1.70 Upper HG3 PRO 37 - HN GLU- 40 3.75 14 0.28 0.63 + + ++++ ++*+ + +++ # peak 272 # SUP 0.99 Upper HG3 PRO 46 - HN PHE 60 4.47 8 0.10 0.46 +* + + ++ ++ # peak 325 # SUP 0.90 HN PHE 60 - HB ILE 61 # SUP 4.81 Upper HA HIS 51 - HN PHE 60 5.28 11 0.13 0.46 ++++ +++ +* ++ # peak 328 # SUP 0.78 Upper HN LYS+ 73 - HB3 LYS+ 77 4.63 20 0.66 0.91 ++++++++++++++++*+++ # peak 407 # SUP 0.81 HG3 ARG+ 71 - HN LYS+ 73 # SUP 1.73 HN LYS+ 73 - HB2 ARG+ 78 # SUP 0.62 Upper QD2 LEU 50 - HN HIS 51 4.97 16 0.14 0.22 +++ ++*++++++++++ # peak 437 # SUP 6.81 Upper HN HIS 51 - HB2 PHE 60 5.12 16 0.23 0.46 ++ ++ +++*+++++++ + # peak 439 # SUP 0.91 HN HIS 51 - HB3 TYR 59 # SUP 1.14 Upper HN HIS 69 - HB3 PHE 70 4.83 20 0.42 0.49 +++++++++++++++++++* # peak 491 # SUP 5.08 Upper HN HIS 69 - HZ PHE 70 5.03 20 0.34 0.83 +++++++++++++++*++++ # peak 495 # SUP 4.84 Upper HN ASP- 42 - HD2 PRO 43 4.59 12 0.20 0.44 + + + + +*+++ +++ # peak 501 # SUP 4.18 Upper HN HIS 75 - HB3 LYS+ 76 3.73 9 0.10 0.21 ++ *+ ++ + + + # peak 519 # SUP 5.62 HN HIS 75 - HB2 ARG+ 78 # SUP 2.45 HN HIS 75 - HB3 LYS+ 77 # SUP 5.14 Upper HA LYS+ 67 - HN HIS 75 5.50 10 0.11 0.35 ++ +++ *+ + + + # peak 527 # SUP 0.90 HA PHE 70 - HN HIS 75 # SUP 0.89 Upper HN HIS 75 - HG2 ARG+ 78 5.03 7 0.07 0.18 ++ + +++ * # peak 530 # SUP 1.93 HN HIS 75 - HG2 LYS+ 77 # SUP 3.10 HG3 LYS+ 67 - HN HIS 75 # SUP 0.75 Upper HG LEU 54 - HN LEU 82 3.71 17 0.19 0.35 +++++++++ ++++* ++ + # peak 532 # SUP 2.17 Upper HG3 ARG+ 78 - HN LYS+ 80 3.98 20 0.40 0.48 +++++++++++++++*++++ # peak 551 # SUP 3.80 Upper HN LEU 79 - HG2 LYS+ 80 3.95 6 0.06 0.24 ++ * +++ # peak 588 # SUP 6.20 HN LEU 79 - HG3 LYS+ 80 # SUP 5.34 HN LEU 79 - HD2 LYS+ 80 # SUP 5.40 Upper HB3 SER 72 - HN LYS+ 76 5.08 13 0.15 0.29 ++++++ * ++++ ++ # peak 616 # SUP 3.13 HA ARG+ 71 - HN LYS+ 76 # SUP 1.13 Upper HG3 ARG+ 71 - HN SER 72 4.30 20 0.25 0.47 +++++++++++++++*++++ # peak 626 # SUP 5.48 Upper HN SER 72 - HG3 LYS+ 73 4.97 8 0.09 0.25 ++*+ + + + + # peak 628 # SUP 2.92 HN SER 72 - HG3 LYS+ 76 # SUP 2.78 HN SER 72 - HD2 LYS+ 76 # SUP 1.51 HG2 LYS+ 67 - HN SER 72 # SUP 0.75 Upper HN HIS 69 - HN SER 72 5.50 20 0.26 0.36 ++++++*+++++++++++++ # peak 632 # SUP 1.63 Upper HN ARG+ 58 - HG3 ARG+ 58 4.04 9 0.12 0.32 + ++ +++ *+ + # peak 651 # SUP 4.55 Upper HA PRO 46 - HN GLY 48 4.85 16 0.15 0.24 +++ +++++++*+++ + + # peak 696 # SUP 3.79 Upper HB2 LEU 45 - HN GLY 48 5.50 14 0.14 0.33 +++ + ++++++++ + * # peak 698 # SUP 3.85 Upper HN ARG+ 52 - HA TYR 59 4.81 6 0.05 0.25 + ++ + * + # peak 746 # SUP 0.75 HN ARG+ 52 - HA PHE 60 # SUP 0.47 Upper HN ARG+ 52 - QD TYR 59 5.17 17 0.18 0.32 ++ +++++++++ ++ +*++ # peak 748 # SUP 3.69 Upper HN LEU 45 - HD2 PRO 46 4.71 15 0.16 0.26 +++ +++++++++ + * + # peak 786 # SUP 6.26 Upper HG LEU 54 - HN ALA 55 4.71 20 0.32 0.44 +++*++++++++++++++++ # peak 799 # SUP 6.50 Upper HN ASP- 44 - HG LEU 45 4.90 17 0.21 0.34 +++ + *+++++++ +++++ # peak 844 # SUP 3.78 Upper HN GLY 49 - HB3 LEU 50 4.81 13 0.18 0.45 +++ + + +++++ ++* # peak 865 # SUP 4.86 Upper HN ASP- 62 - HB2 ASN 65 4.52 15 0.14 0.30 ++++ ++++++* + +++ # peak 880 # SUP 2.96 Upper HN PHE 41 - HB2 PHE 41 3.26 13 0.13 0.21 ++ ++++ ++ * +++ + # peak 930 # SUP 3.93 HN PHE 41 - HB3 PHE 41 # SUP 3.76 Upper HG2 PRO 37 - HN PHE 41 4.42 8 0.08 0.30 ++ + + * + ++ # peak 934 # SUP 1.50 Upper HN PHE 41 - HB2 LEU 79 4.84 6 0.06 0.33 * ++ + + + # peak 938 # SUP 1.38 Upper HN GLU- 91 - HG2 GLU- 93 4.18 20 0.29 0.32 ++++++++++++++++++*+ # peak 941 # SUP 1.34 Upper HN ALA 95 - HA ALA 96 4.26 20 0.21 0.32 +++++++*++++++++++++ # peak 970 # SUP 1.00 Upper QG2 ILE 61 - HD22 ASN 65 5.09 13 0.12 0.20 +++ +++ ++ + +* ++ # peak 1059 # SUP 4.08 HD22 ASN 65 - HB2 LEU 66 # SUP 4.56 Upper HB3 LEU 45 - HN GLY 48 5.39 15 0.21 0.46 +++ + +++++ ++ +++ * # peak 1478 # SUP 4.16 HN GLY 48 - HB3 LEU 50 # SUP 1.47 HN GLY 48 - HB2 LEU 50 # SUP 0.86 Upper HB3 ASP- 42 - HD3 PRO 43 4.28 9 0.13 0.45 +* + +++ + + + # peak 393 # SUP 3.98 Upper HB3 PRO 37 - HD2 PRO 43 3.67 8 0.11 0.38 ++ +++ *++ # peak 398 # SUP 2.35 Upper HG3 PRO 37 - HD3 PRO 43 2.97 6 0.13 0.49 + + ++ + * # peak 410 # SUP 2.70 Upper HA GLU- 93 - HG2 GLU- 93 3.45 20 0.17 0.21 ++++++++++++++*+++++ # peak 567 # SUP 3.40 HA GLU- 91 - HG2 GLU- 93 # SUP 3.25 Upper HB3 GLU- 91 - HA ALA 92 3.53 20 0.30 0.37 +++++++++++++++++++* # peak 683 # SUP 2.05 HB3 GLU- 90 - HA ARG+ 94 # SUP 1.02 Upper HG3 LYS+ 76 - HD2 LYS+ 77 3.43 9 0.09 0.26 ++ +*+ +++ + # peak 715 # SUP 3.52 HD3 LYS+ 76 - HD2 LYS+ 77 # SUP 2.57 HD2 LYS+ 77 - HD3 LYS+ 80 # SUP 0.09 Upper HA LYS+ 80 - HD3 LYS+ 80 3.88 6 0.07 0.34 * + ++ ++ # peak 729 # SUP 5.13 Upper HG3 PRO 37 - HG3 PRO 43 2.40 20 0.37 0.90 ++++++++++++++*+++++ # peak 765 # SUP 2.47 Upper HG LEU 45 - HB2 TYR 59 4.95 6 0.08 0.31 ++ *+ + + # peak 822 # SUP 1.43 HG LEU 45 - HD2 ARG+ 52 # SUP 0.49 Upper HG LEU 45 - QD2 LEU 50 3.83 19 0.29 0.56 +++++++++++++++++ *+ # peak 1260 # SUP 3.00 Upper HG LEU 45 - QD1 LEU 50 3.68 19 0.25 0.51 +++++++++++++++++ +* # peak 1341 # SUP 3.00 Upper HA SER 72 - HB3 SER 72 2.43 19 0.20 0.27 ++++++++ +++++++++*+ # peak 1431 # SUP 2.44 HA ARG+ 71 - HA SER 72 # SUP 3.01 Upper HA ARG+ 78 - HG2 ARG+ 78 3.60 7 0.09 0.35 +*+ ++ ++ # peak 1458 # SUP 5.53 HA LEU 54 - QB ALA 55 # SUP 5.53 HG2 LYS+ 77 - HA ARG+ 78 # SUP 2.87 HA LEU 54 - HG2 ARG+ 78 # SUP 3.45 Upper HA ARG+ 78 - HD3 ARG+ 78 4.09 10 0.12 0.39 + +++*+ + ++ + # peak 1460 # SUP 5.74 HA LEU 54 - HD3 ARG+ 78 # SUP 1.90 Upper HN HIS 69 - HA PHE 70 4.63 20 0.47 0.49 ++++++++++++*+++++++ # peak 1514 # SUP 5.27 Upper HB3 ARG+ 58 - HZ PHE 60 5.50 11 0.12 0.32 +*+ + + + + +++ + # peak 1529 # SUP 2.87 Upper HB2 ARG+ 58 - HZ PHE 60 5.50 7 0.12 0.42 + + +*+ + + # peak 1530 # SUP 1.84 Upper HN LEU 54 - HG LEU 54 4.35 7 0.08 0.19 + * ++ + + + # peak 1608 # SUP 6.37 Upper HB3 PHE 41 - HN LEU 50 4.03 16 0.18 0.31 ++++++++*+ +++ +++ # peak 1616 # SUP 2.25 HB2 PHE 41 - HN LEU 50 # SUP 3.19 Upper HD2 PRO 37 - HB2 LEU 79 4.89 7 0.06 0.22 * + + ++++ # peak 1657 # SUP 1.69 HA LYS+ 76 - HB2 LEU 79 # SUP 2.25 Upper HG LEU 54 - HA LEU 82 3.46 7 0.06 0.19 + *+ + ++ + # peak 1682 # SUP 2.16 Upper HB3 ASP- 42 - QD1 LEU 45 4.43 12 0.17 0.48 ++ + +++++ ++ + * # peak 1706 # SUP 4.75 HB3 ASP- 42 - QD1 LEU 79 # SUP 0.42 Upper HD2 ARG+ 58 - HB3 TYR 59 3.37 10 0.11 0.21 ++ ++ + ++* + + # peak 1773 # SUP 5.21 Upper HA LEU 45 - HB2 TYR 59 5.02 19 0.30 0.89 +++*+++++ ++++++++++ # peak 1779 # SUP 2.66 Upper HN GLU- 90 - HG2 GLU- 93 4.01 20 0.38 0.42 +++++++++++*++++++++ # peak 1840 # SUP 1.56 Upper HA THR 68 - HA HIS 69 4.17 20 0.51 0.53 +*++++++++++++++++++ # peak 1891 # SUP 4.39 Upper HA THR 68 - HB3 HIS 69 5.50 20 0.22 0.28 ++++*+++++++++++++++ # peak 1892 # SUP 4.47 Upper HG LEU 66 - HB2 HIS 69 4.73 6 0.06 0.15 + * + +++ # peak 1895 # SUP 3.97 HB2 PHE 60 - HG LEU 66 # SUP 3.41 Upper HA HIS 51 - HG LEU 66 4.00 19 0.29 0.49 ++++++*++++++++ ++++ # peak 1897 # SUP 2.18 Upper HN LEU 66 - HG LEU 66 4.34 20 0.16 0.19 ++++++++++++*+++++++ # peak 1900 # SUP 7.78 Upper HN ARG+ 52 - HG LEU 66 4.11 10 0.10 0.20 + + +* + + + +++ # peak 1904 # SUP 3.99 Upper HN LYS+ 77 - HG LEU 79 4.64 13 0.20 0.40 + ++++ + ++ *+ + ++ # peak 1920 # SUP 1.16 HE1 HIS 75 - HG LEU 79 # SUP 0.75 Upper HA SER 63 - HG LEU 66 4.38 19 0.25 0.38 +++++++++++*+++ ++++ # peak 1967 # SUP 3.60 Upper HD3 ARG+ 78 - HG LEU 79 4.11 13 0.16 0.36 + + ++++ + ++* +++ # peak 1988 # SUP 4.43 Upper QD2 LEU 45 - HA2 GLY 49 4.46 16 0.31 0.61 +++ + +++++ +++++*+ # peak 1998 # SUP 2.79 Upper HN ALA 55 - HB3 CYS 56 5.13 17 0.18 0.53 ++++ +++++ ++*+ ++++ # peak 2010 # SUP 4.14 Upper HB2 CYS 56 - HB2 ARG+ 58 5.08 16 0.18 0.32 ++++++++++ +* +++ + # peak 2020 # SUP 3.37 Upper HN LYS+ 77 - HG3 ARG+ 78 4.43 14 0.16 0.45 + ++++* + +++++++ # peak 2045 # SUP 4.43 HG3 PRO 43 - HN ASP- 44 # SUP 4.04 HG2 PRO 37 - HN ASP- 44 # SUP 1.42 Upper QD1 LEU 45 - HD3 PRO 46 4.03 8 0.10 0.38 + +++ + + + * # peak 2062 # SUP 7.21 Upper HA1 GLY 47 - HA ILE 61 4.13 15 0.20 0.45 +++ + +++++*++ +++ # peak 2077 # SUP 1.49 HA1 GLY 47 - HA1 GLY 49 # SUP 2.18 Upper HA LEU 66 - HA HIS 69 4.71 20 0.37 0.57 +++++++++++++++*++++ # peak 2178 # SUP 2.25 Upper HB2 CYS 53 - QD PHE 70 5.42 16 0.19 0.31 ++++++ ++++++ * +++ # peak 2248 # SUP 3.92 Upper HB3 LYS+ 76 - HN LYS+ 77 3.32 10 0.10 0.31 + ++ + ++ *+++ # peak 2263 # SUP 7.71 HB3 LYS+ 73 - HN LYS+ 77 # SUP 2.85 Upper HD2 ARG+ 58 - QD TYR 59 3.38 20 0.25 0.46 ++++++++++++++++++*+ # peak 88 # SUP 5.27 HB2 CYS 53 - QD TYR 59 # SUP 2.69 Upper QD1 LEU 45 - QD TYR 59 4.24 14 0.21 0.60 +++ ++++++++ + + * # peak 93 # SUP 3.91 Upper QD PHE 60 - HN ASN 65 4.30 9 0.08 0.19 + + + +* +++ + # peak 116 # SUP 3.30 Upper HG2 LYS+ 67 - QD PHE 70 4.75 10 0.10 0.26 ++ *+ ++ + + ++ # peak 137 # SUP 2.45 HB2 LEU 54 - QD PHE 70 # SUP 1.32 QD PHE 70 - HG2 ARG+ 71 # SUP 2.87 Upper HG LEU 66 - QD PHE 70 4.10 16 0.17 0.66 +++ ++ +++++++*+ ++ # peak 139 # SUP 4.05 Upper QE PHE 60 - HN LEU 66 3.98 20 0.23 0.34 ++++++*+++++++++++++ # peak 148 # SUP 3.14 Upper HB2 CYS 53 - QE PHE 60 3.88 8 0.15 0.50 + ++ + + * + + # peak 152 # SUP 2.96 HD2 ARG+ 58 - QE PHE 60 # SUP 4.38 Upper QE PHE 60 - HG LEU 66 4.13 20 0.45 0.53 ++++++++++++*+++++++ # peak 157 # SUP 3.58 QE PHE 60 - QD1 ILE 61 # SUP 4.82 Upper HA LYS+ 67 - HZ PHE 70 4.92 7 0.08 0.59 + ++ + ++ * # peak 178 # SUP 5.81 HA PHE 70 - HZ PHE 70 # SUP 4.65 HA THR 68 - HZ PHE 70 # SUP 4.26 Upper HA2 GLY 49 - QE TYR 59 4.17 20 0.33 0.80 +++*++++++++++++++++ # peak 220 # SUP 3.21 Upper QE TYR 59 - QD2 LEU 82 4.53 9 0.11 0.21 + ++ + ++ + +* # peak 227 # SUP 0.29 QD1 LEU 50 - QE TYR 59 # SUP 1.42 QE TYR 59 - HG LEU 66 # SUP 0.59 Upper QD1 LEU 45 - QE TYR 59 3.89 16 0.24 0.44 +++ *+++++++ +++++ # peak 228 # SUP 0.02 QE TYR 59 - QD1 LEU 79 # SUP 0.02 Angle PHI LYS+ 67 285.00 305.00 9 4.72 7.58 ++ * +++ + ++ Angle PSI THR 68 309.00 329.00 20 15.33 16.89 ++++++*+++++++++++++ Angle PHI ASP- 74 285.00 305.00 17 7.01 9.85 ++++++ + ++++*++++ + Angle PSI ARG+ 78 312.00 332.00 7 4.00 7.62 + +*++ + + Angle PHI LEU 79 285.00 305.00 15 6.99 12.38 ++++ +*+++ ++++++ Angle PSI LEU 79 310.00 330.00 9 5.05 7.90 + ++ ++*++ + Angle PHI GLU- 91 273.00 305.00 8 3.88 7.15 ++++ ++ + * 93 violated distance constraints. 7 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.46 +/- 0.12 A (0.33..0.77 A) Average heavy atom RMSD to mean : 1.05 +/- 0.13 A (0.82..1.36 A)