Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 15.29 75 24.0 0.80 12 13.8 0.33 17 202.7 15.03 2 16.99 80 25.0 1.09 21 14.9 0.32 19 208.4 18.12 3 17.44 78 26.5 0.93 11 14.7 0.39 14 193.5 16.83 4 18.14 71 26.2 1.44 14 12.9 0.37 14 178.7 19.51 5 18.15 74 25.8 0.87 20 16.0 0.43 10 163.0 25.41 6 18.19 74 25.6 1.39 13 13.8 0.38 15 193.6 16.22 7 18.22 76 25.5 1.46 19 16.7 0.46 11 163.1 14.80 8 18.58 72 25.3 0.95 16 16.9 0.40 17 221.5 20.73 9 18.73 73 27.6 1.17 23 16.4 0.37 15 147.6 13.49 10 18.88 79 26.9 0.98 15 14.9 0.34 11 160.2 21.55 11 18.89 82 28.4 1.16 9 14.2 0.34 19 209.7 19.36 12 19.36 61 23.2 0.99 13 17.5 0.50 13 215.9 15.13 13 19.84 81 28.3 0.77 21 18.8 0.43 14 178.3 16.56 14 20.01 73 28.0 1.30 14 14.0 0.33 14 202.5 16.88 15 20.37 73 26.4 1.02 17 16.3 0.38 17 232.9 22.39 16 20.57 80 28.5 0.90 18 17.0 0.36 13 215.6 23.06 17 20.70 76 26.6 1.05 24 17.7 0.52 16 213.3 19.38 18 20.76 81 28.3 0.97 18 16.5 0.53 17 214.0 16.98 19 20.77 76 27.3 1.48 15 15.0 0.48 19 198.5 23.76 20 20.84 78 28.0 0.93 27 19.5 0.55 15 184.0 14.81 Ave 19.04 76 26.6 1.08 17 15.9 0.41 15 194.8 18.50 +/- 1.45 5 1.5 0.22 5 1.7 0.07 3 22.8 3.32 Min 15.29 61 23.2 0.77 9 12.9 0.32 10 147.6 13.49 Max 20.84 82 28.5 1.48 27 19.5 0.55 19 232.9 25.41 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 QG2 THR 68 - HN PHE 70 4.26 14 0.19 0.54 +++++ + ++ ++ ++*+ # peak 242 # SUP 2.79 HN THR 64 - QG2 THR 68 # SUP 1.22 Upper HN PHE 70 - HG3 ARG+ 71 4.66 14 0.15 0.33 ++++ + ++* + ++ +++ # peak 247 # SUP 3.96 HB3 LEU 66 - HN PHE 70 # SUP 2.40 Upper HN GLU- 40 - HB2 LYS+ 80 3.87 17 0.27 0.78 +++ ++ ++ *+++++++++ # peak 272 # SUP 0.99 HN GLU- 40 - HB3 LYS+ 77 # SUP 0.93 Upper HN PHE 60 - HN ASN 65 5.50 14 0.25 0.62 ++ + ++++*++++ ++ # peak 324 # SUP 3.12 Upper HN PHE 60 - HB ILE 61 4.62 19 0.47 1.17 + ++++++*+++++++++++ # peak 325 # SUP 5.38 HG3 PRO 46 - HN PHE 60 # SUP 1.05 Upper HG3 ARG+ 71 - HN LYS+ 73 4.78 20 0.42 0.60 +++++++++++*++++++++ # peak 407 # SUP 1.96 HN LYS+ 73 - HB3 LYS+ 77 # SUP 0.31 Upper HN ASN 65 - HD22 ASN 65 4.45 9 0.21 1.00 + * ++++ + + + # peak 417 # SUP 5.33 Upper HN ILE 61 - HB2 HIS 69 4.79 17 0.41 0.99 + ++++++++*+++++ ++ # peak 461 # SUP 1.08 HB3 TYR 59 - HN ILE 61 # SUP 2.78 Upper HB2 CYS 53 - HN ALA 57 5.10 16 0.24 0.47 +++ +++ ++++ +++*++ # peak 477 # SUP 1.83 Upper HB THR 68 - HN HIS 69 4.02 6 0.05 0.21 +* + + ++ # peak 486 # SUP 4.49 Upper HN HIS 75 - HB3 LYS+ 77 3.85 18 0.31 0.50 ++++++++++ +++ ++*++ # peak 519 # SUP 4.31 HN HIS 75 - HB3 LYS+ 76 # SUP 5.09 Upper HN HIS 75 - HG2 LYS+ 77 5.19 14 0.17 0.35 +++ ++ + +*+ + +++ + # peak 530 # SUP 2.29 Upper HG3 ARG+ 78 - HN LYS+ 80 4.12 15 0.23 0.53 ++++ +++ +++ +++*+ # peak 551 # SUP 3.60 HN LYS+ 80 - HB3 GLU- 90 # SUP 0.62 Upper HB3 ASN 65 - HN LYS+ 67 5.16 11 0.12 0.30 * +++ ++ +++ + + # peak 569 # SUP 3.07 HB2 PHE 60 - HN LYS+ 67 # SUP 1.01 Upper HG2 LYS+ 77 - HN LEU 79 3.93 20 0.69 1.48 ++++++++++++++++++*+ # peak 578 # SUP 3.06 Upper HN LEU 50 - HG LEU 50 4.04 6 0.09 0.42 + +* + + + # peak 592 # SUP 7.63 Upper HN LEU 50 - HB3 ARG+ 52 5.28 10 0.15 0.49 + + *++ ++++ + # peak 602 # SUP 0.57 Upper HB3 SER 72 - HN LYS+ 76 5.25 12 0.11 0.21 +++ ++ +++ + * + + # peak 616 # SUP 2.91 HA ARG+ 71 - HN LYS+ 76 # SUP 1.18 Upper HN SER 72 - HG3 LYS+ 73 5.13 8 0.11 0.31 + + + + *+ + + # peak 628 # SUP 2.98 HN SER 72 - HD2 LYS+ 76 # SUP 1.63 HN SER 72 - HG3 LYS+ 76 # SUP 3.01 Upper HN SER 72 - HA HIS 75 5.44 13 0.16 0.49 +* + + ++ ++ ++ +++ # peak 634 # SUP 2.42 Upper HN ARG+ 58 - HB2 PHE 60 5.13 18 0.34 0.63 ++++++ ++ +*++++++++ # peak 661 # SUP 3.14 HB3 CYS 53 - HN ARG+ 58 # SUP 1.01 Upper HN GLY 48 - HA1 GLY 49 4.62 7 0.10 0.53 ++ + + ++* # peak 694 # SUP 2.71 Upper HN LEU 66 - HA LYS+ 67 4.29 20 0.36 0.45 +++*++++++++++++++++ # peak 716 # SUP 8.57 HB3 SER 63 - HN LEU 66 # SUP 0.79 HN LEU 66 - HA THR 68 # SUP 2.00 Upper QD1 LEU 50 - HN ARG+ 52 4.36 6 0.10 0.41 + * + + + + # peak 737 # SUP 1.58 HN ARG+ 52 - QD2 LEU 82 # SUP 0.69 HN ARG+ 52 - HG LEU 82 # SUP 0.92 Upper HN ARG+ 52 - HG2 ARG+ 78 4.50 6 0.08 0.38 + + + ++ * # peak 739 # SUP 1.14 Upper HN ARG+ 52 - HN CYS 53 4.30 8 0.08 0.16 + + + *+ ++ + # peak 741 # SUP 3.62 Upper HN ARG+ 52 - HA PHE 60 4.97 10 0.31 1.05 + + + + ++ +*+ + # peak 746 # SUP 1.03 HN ARG+ 52 - HA TYR 59 # SUP 0.97 Upper HN ARG+ 52 - QD TYR 59 5.34 10 0.13 0.65 + ++++ ++ + + * # peak 748 # SUP 3.29 Upper HN CYS 53 - QB ALA 55 4.44 15 0.32 0.78 ++ + ++ ++++*+++++ # peak 755 # SUP 1.43 HN CYS 53 - HG2 ARG+ 78 # SUP 1.47 Upper HN CYS 53 - HN ARG+ 58 4.68 15 0.23 0.75 ++ ++ ++ ++*+++ +++ # peak 757 # SUP 0.81 HN LEU 50 - HN CYS 53 # SUP 0.47 Upper HN CYS 53 - QE PHE 60 4.61 11 0.26 1.04 + + * +++++++ + # peak 758 # SUP 1.02 Upper HN ARG+ 78 - HG3 ARG+ 78 4.02 16 0.28 0.47 ++++++++ + + +*++ ++ # peak 767 # SUP 5.52 Upper HN ASP- 44 - HN LEU 45 3.77 6 0.06 0.26 + + + *+ + # peak 781 # SUP 6.07 Upper HB3 ASP- 42 - HN LEU 45 5.37 9 0.19 0.52 + * ++ ++ + ++ # peak 791 # SUP 5.13 Upper HG LEU 54 - HN ALA 55 4.87 9 0.13 0.56 ++*+ + + + + + # peak 799 # SUP 5.68 Upper HN TYR 59 - QE PHE 60 5.07 8 0.11 0.64 ++ * + + +++ # peak 820 # SUP 5.91 Upper HN TYR 59 - HB2 PHE 60 5.03 20 0.75 1.18 +++++++++++++*++++++ # peak 821 # SUP 0.02 HB3 HIS 51 - HN TYR 59 # SUP 0.02 Upper HN ASP- 44 - HG LEU 45 5.07 8 0.11 0.43 + ++*+ +++ # peak 844 # SUP 3.78 HN ASP- 44 - HB3 LEU 50 # SUP 1.00 Upper HB3 LYS+ 67 - HN THR 68 3.99 7 0.06 0.18 + + + + +* + # peak 848 # SUP 6.50 HB3 LEU 66 - HN THR 68 # SUP 4.25 Upper HN GLY 49 - HB3 LEU 50 4.97 11 0.27 0.97 +* + + ++ ++ ++ + # peak 865 # SUP 4.69 Upper HA PRO 46 - HN GLY 49 5.40 8 0.06 0.24 ++ + +* ++ + # peak 871 # SUP 2.19 Upper HA TYR 59 - HN ASP- 62 5.34 19 0.34 0.85 +++*++++ +++++++++++ # peak 887 # SUP 1.87 Upper HN VAL 84 - HN GLU- 85 4.18 8 0.10 0.48 + ++ + *++ + # peak 901 # SUP 3.95 Upper HN PHE 41 - HG2 ARG+ 78 5.00 8 0.11 0.41 + + + * + ++ + # peak 938 # SUP 3.56 HN PHE 41 - HG2 LYS+ 77 # SUP 0.81 Upper HN HIS 69 - HZ PHE 70 5.20 19 0.30 0.52 +++++++++++ +++++++* # peak 1234 # SUP 4.15 Upper HN GLU- 40 - HN LEU 79 5.21 6 0.06 0.19 + + + ++* # peak 1292 # SUP 1.31 Upper HA LYS+ 80 - HD3 LYS+ 80 4.34 16 0.19 0.38 ++++ + ++++ +* +++++ # peak 218 # SUP 4.90 Upper HA GLU- 40 - HD2 LYS+ 80 3.98 6 0.06 0.27 + + + ++ * # peak 279 # SUP 1.87 HA GLU- 40 - HG3 LYS+ 80 # SUP 2.01 HA GLU- 40 - HG2 LYS+ 80 # SUP 1.98 Upper HA LEU 50 - QD2 LEU 50 3.39 16 0.31 0.73 +++ +++++*++++++ + # peak 319 # SUP 5.98 Upper QD1 LEU 54 - HB3 LEU 66 3.42 12 0.17 0.60 *++ ++ + ++ +++ + # peak 522 # SUP 6.62 Upper QD2 LEU 54 - HB3 LEU 66 3.60 17 0.30 0.57 ++++ ++++ ++ ++++++* # peak 523 # SUP 5.45 Upper HB2 PHE 60 - HB3 ASN 65 2.40 12 0.25 0.78 + +*+++ ++ ++ ++ # peak 553 # SUP 5.62 Upper HB3 SER 72 - HB3 LYS+ 73 3.25 20 0.36 0.75 +++++++++++++*++++++ # peak 638 # SUP 3.36 HA SER 72 - HB3 LYS+ 73 # SUP 3.41 Upper HD2 LYS+ 77 - HD3 LYS+ 80 3.55 10 0.16 1.30 + + + ++ * ++ ++ # peak 715 # SUP 0.31 HD3 LYS+ 76 - HD2 LYS+ 77 # SUP 2.13 HG3 LYS+ 76 - HD2 LYS+ 77 # SUP 3.20 Upper HD3 PRO 46 - HG LEU 50 5.50 7 0.10 0.66 ++ + + + *+ # peak 955 # SUP 1.73 Upper HD2 PRO 46 - HG LEU 50 4.39 7 0.11 0.58 + ++ + + + * # peak 956 # SUP 1.72 Upper HA ARG+ 52 - HG2 ARG+ 78 5.00 9 0.21 0.78 ++++ + + ++* # peak 1210 # SUP 1.16 HA ARG+ 52 - QB ALA 55 # SUP 0.62 Upper HG LEU 45 - HB3 LEU 50 3.34 6 0.12 0.70 + ++ + *+ # peak 1256 # SUP 6.05 Upper HA LEU 54 - HB3 LEU 66 3.39 17 0.42 0.76 ++ +++*+++++++ ++++ # peak 1349 # SUP 6.77 Upper HA SER 72 - HB3 SER 72 2.51 19 0.14 0.26 +++++++++++++*++ +++ # peak 1431 # SUP 2.35 HA ARG+ 71 - HA SER 72 # SUP 2.54 Upper HA ARG+ 78 - HD2 ARG+ 78 4.14 6 0.10 0.58 * + +++ + # peak 1459 # SUP 4.10 Upper HA PHE 70 - HG3 ARG+ 71 4.82 7 0.07 0.44 +++ ++ * + # peak 1504 # SUP 4.47 HB3 LEU 66 - HA PHE 70 # SUP 1.59 Upper HB3 LYS+ 67 - HB3 PHE 70 4.82 7 0.08 0.23 +*+ + + + + # peak 1507 # SUP 2.22 HB3 LEU 66 - HB3 PHE 70 # SUP 2.64 HB3 PHE 70 - HB3 LYS+ 76 # SUP 0.49 Upper HN HIS 69 - HA PHE 70 4.78 20 0.31 0.42 +++++++++++++++*++++ # peak 1514 # SUP 4.81 Upper HA GLU- 40 - HD3 ARG+ 78 4.17 16 0.36 0.70 +++ +* +++ +++ +++++ # peak 1540 # SUP 1.50 Upper HA PHE 60 - HB ILE 61 4.99 18 0.37 0.65 +++ ++ ++++*++++++++ # peak 1577 # SUP 4.24 HA TYR 59 - HB ILE 61 # SUP 2.47 Upper HG12 ILE 61 - HA ASN 65 5.15 6 0.10 0.50 + * ++ + + # peak 1584 # SUP 1.53 Upper HN ILE 61 - HG13 ILE 61 4.27 8 0.06 0.21 *++ ++ + + + # peak 1590 # SUP 8.08 Upper HB2 PHE 41 - QD1 LEU 50 4.70 7 0.12 0.49 + +*+ + ++ # peak 1610 # SUP 1.90 HB3 PHE 41 - QD1 LEU 50 # SUP 2.37 Upper HB2 PHE 41 - HN LEU 50 4.16 6 0.08 0.52 + + * +++ # peak 1616 # SUP 3.33 HB3 PHE 41 - HN LEU 50 # SUP 3.14 Upper HN GLU- 40 - HB3 PHE 41 4.64 20 0.55 0.88 +++++++++*++++++++++ # peak 1618 # SUP 1.81 HN GLU- 40 - HB2 PHE 41 # SUP 2.17 Upper HN ALA 55 - HB3 LEU 66 4.62 14 0.36 0.97 ++ + + + ++++++*++ # peak 1638 # SUP 4.46 Upper HB3 LEU 66 - HA LYS+ 67 4.33 19 0.47 0.68 ++++++++++*++++++ ++ # peak 1644 # SUP 7.81 Upper HB2 LEU 66 - HA LYS+ 67 4.65 14 0.25 0.56 + ++ +++ ++++* + ++ # peak 1646 # SUP 7.72 HB3 SER 63 - HB2 LEU 66 # SUP 0.45 Upper HA LYS+ 76 - HB2 LEU 79 5.05 15 0.35 0.75 + + +++++++++* ++ + # peak 1657 # SUP 1.50 Upper HN GLY 49 - QD1 LEU 50 4.64 10 0.15 0.57 + ++++ +++* + # peak 1686 # SUP 4.49 Upper HB3 ASP- 42 - HB2 LEU 45 5.24 14 0.22 0.43 + +++ + + ++++* +++ # peak 1705 # SUP 4.74 Upper HA PHE 41 - HB2 ASP- 42 5.45 11 0.11 0.25 ++++ + ++* + ++ # peak 1712 # SUP 4.08 Upper HB3 LEU 54 - QB ALA 55 4.47 6 0.06 0.26 ++ + + +* # peak 1722 # SUP 3.97 HB2 LEU 54 - QB ALA 55 # SUP 4.56 Upper HB3 LYS+ 77 - HD2 ARG+ 78 4.61 18 0.34 0.64 +++++ +++++++* +++++ # peak 1730 # SUP 1.92 HB3 LYS+ 76 - HD2 ARG+ 78 # SUP 0.46 Upper HD2 ARG+ 78 - HG LEU 82 4.94 6 0.08 0.38 + + + + * + # peak 1733 # SUP 1.50 Upper HB2 ARG+ 52 - HB2 TYR 59 5.22 13 0.26 0.87 + *++ +++++ + +++ # peak 1767 # SUP 1.93 HG LEU 50 - HB2 TYR 59 # SUP 1.23 Upper HB2 ARG+ 52 - HB3 TYR 59 5.12 17 0.33 0.82 ++++ ++++++ +++ *+++ # peak 1768 # SUP 1.95 HG LEU 50 - HB3 TYR 59 # SUP 1.07 HB3 ASP- 44 - HG LEU 50 # SUP 0.55 Upper HD2 ARG+ 58 - HB2 TYR 59 3.30 18 0.42 0.98 +++ + +++*++++++++++ # peak 1772 # SUP 5.91 HB2 TYR 59 - HB2 PHE 60 # SUP 3.92 Upper HN PHE 60 - HB3 ASN 65 4.01 20 0.59 1.05 ++++++++++++++++++*+ # peak 1787 # SUP 3.08 Upper QD2 LEU 45 - HA2 GLY 49 4.61 7 0.13 0.76 + +* + ++ + # peak 1897 # SUP 1.90 Upper QD2 LEU 45 - QE TYR 59 4.64 8 0.16 0.71 + ++ * ++ ++ # peak 1905 # SUP 2.00 Upper QD1 LEU 45 - QE TYR 59 5.20 6 0.09 0.52 + + + ++ * # peak 1910 # SUP 2.00 Upper HE1 HIS 69 - HB2 LEU 79 4.03 9 0.11 0.28 * + ++ ++ ++ + # peak 44 # SUP 2.45 HE1 HIS 69 - HG2 ARG+ 78 # SUP 0.73 HE1 HIS 69 - HG2 LYS+ 77 # SUP 0.13 Upper HA1 GLY 49 - QD TYR 59 4.70 6 0.09 0.55 ++ + + * + # peak 85 # SUP 2.36 Upper HD2 ARG+ 58 - QD TYR 59 3.72 6 0.12 0.68 + + ++ * + # peak 88 # SUP 6.60 QD TYR 59 - HB2 PHE 60 # SUP 4.63 Upper HB2 ARG+ 52 - QD TYR 59 4.40 7 0.10 0.60 + *+ +++ + # peak 90 # SUP 4.76 HG LEU 50 - QD TYR 59 # SUP 3.19 Upper QD1 LEU 45 - QD TYR 59 4.67 13 0.27 0.77 + + +++ ++ * ++ +++ # peak 93 # SUP 3.25 Upper HG LEU 66 - QD PHE 70 4.52 11 0.20 0.61 +++ + ++++*++ # peak 139 # SUP 2.92 Upper QD PHE 70 - QD2 LEU 79 4.90 9 0.12 0.34 + +++ * ++ + + # peak 140 # SUP 1.37 Upper QD1 LEU 66 - QD PHE 70 4.50 9 0.13 0.40 ++ ++ ++++ * # peak 141 # SUP 4.88 Upper QE PHE 60 - HG LEU 66 4.56 16 0.25 0.59 +++++++++++ ++ + +* # peak 157 # SUP 2.30 QD1 LEU 50 - QE PHE 60 # SUP 0.57 QE PHE 60 - QD1 ILE 61 # SUP 3.67 Upper QE PHE 60 - QD1 LEU 66 4.52 7 0.10 0.54 ++ + + + * + # peak 158 # SUP 1.36 Upper HN LEU 66 - QE PHE 70 4.30 20 0.57 0.83 +++++++++++++++*++++ # peak 166 # SUP 0.02 HN ARG+ 58 - QE PHE 70 # SUP 0.02 Upper HB3 CYS 53 - HZ PHE 70 4.70 7 0.10 0.50 +*+ ++ + + # peak 180 # SUP 0.49 HB2 PHE 60 - HZ PHE 70 # SUP 0.75 Upper HG3 ARG+ 52 - QE TYR 59 5.45 6 0.11 0.76 + + ++ *+ # peak 226 # SUP 2.72 Angle PSI PHE 41 114.00 136.00 7 4.64 10.97 +++ + + + * Angle PHI HIS 51 235.00 277.00 6 4.58 15.13 + ++* ++ Angle PSI HIS 51 112.00 150.00 15 12.14 25.41 +++ *+++ ++ ++ ++++ Angle PSI ARG+ 52 129.00 163.00 11 6.04 14.59 + ++++++ +++ * Angle PHI CYS 53 265.00 307.00 6 3.08 15.57 ++ + + + * Angle PHI ALA 55 283.00 303.00 7 4.83 17.55 ++ * + + ++ Angle PSI ARG+ 58 142.00 170.00 16 13.45 23.76 ++++++++ +++ ++ +*+ Angle PHI TYR 59 206.00 254.00 6 3.10 10.38 ++ + * + + Angle PSI TYR 59 122.00 168.00 6 3.73 14.81 + + + ++ * Angle PSI PHE 60 142.00 176.00 11 6.09 13.49 + + +* +++ ++++ Angle PHI THR 64 280.00 300.00 7 4.98 11.58 ++* + + ++ Angle PSI THR 64 309.00 329.00 20 11.63 17.98 ++++++++++++++*+++++ Angle PSI ASN 65 309.00 335.00 13 6.28 12.09 +++ + ++ + +++ ++* Angle PHI LEU 66 285.00 305.00 16 8.56 12.92 *++ +++++++ +++ +++ Angle PHI PHE 70 266.00 302.00 8 3.45 11.86 +++ + + *+ + Angle PHI LYS+ 73 291.00 311.00 7 3.66 6.97 *+ + + + ++ Angle PHI ASP- 74 285.00 305.00 9 5.36 8.88 + *++ + + + + + Angle PHI HIS 75 286.00 306.00 6 5.00 18.47 + + + * + + Angle PSI LYS+ 76 310.00 330.00 18 9.59 14.67 +++++++++++*++ +++ + Angle PHI LYS+ 77 285.00 305.00 20 9.79 15.13 ++++++++++++++*+++++ Angle PSI ARG+ 78 312.00 332.00 10 5.47 14.34 + + *+ + + ++++ Angle PSI LEU 79 310.00 330.00 16 8.83 16.56 +++ + +++++*+ +++++ Angle PHI LYS+ 80 286.00 306.00 8 3.98 11.22 +++ ++ * + + 101 violated distance constraints. 23 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 1.40 +/- 0.30 A (0.96..2.03 A) Average heavy atom RMSD to mean : 2.07 +/- 0.32 A (1.51..2.66 A)