Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 10.07 54 15.6 0.72 9 11.3 0.55 7 121.1 22.61 2 10.57 52 16.7 0.72 8 10.9 0.46 7 141.0 23.18 3 10.70 59 19.1 0.70 7 11.1 0.36 8 114.0 16.12 4 10.74 55 17.3 0.65 13 11.6 0.45 9 119.5 24.91 5 11.02 56 16.7 0.72 8 13.1 0.50 10 129.0 26.47 6 11.03 66 19.6 0.71 10 12.1 0.32 7 107.4 18.64 7 11.03 60 18.4 0.87 8 12.2 0.25 9 135.2 14.27 8 11.13 63 20.4 0.74 7 11.1 0.41 7 115.8 9.39 9 11.19 57 18.8 0.92 4 11.4 0.44 6 91.8 17.19 10 11.38 59 18.4 0.72 8 11.8 0.44 14 155.5 20.32 11 11.42 55 16.7 0.71 13 13.4 0.56 6 128.0 22.75 12 11.54 50 17.1 0.72 6 11.5 0.52 10 131.7 24.83 13 11.69 63 20.3 0.75 14 13.3 0.32 6 107.1 15.03 14 11.90 64 19.9 0.73 11 11.8 0.34 9 142.1 18.96 15 11.93 59 18.1 0.67 13 12.5 0.44 10 146.4 20.35 16 11.92 66 20.9 0.66 10 12.2 0.33 8 108.5 15.99 17 11.98 63 20.3 0.77 11 12.8 0.34 5 106.4 16.95 18 11.99 56 19.1 0.66 14 14.3 0.42 8 116.8 16.42 19 12.31 55 19.8 0.75 13 12.2 0.34 5 107.1 21.79 20 12.74 58 18.9 0.78 9 13.1 0.44 8 154.6 20.47 Ave 11.41 59 18.6 0.73 10 12.2 0.41 8 123.9 19.33 +/- 0.64 4 1.5 0.06 3 0.9 0.08 2 17.3 4.14 Min 10.07 50 15.6 0.65 4 10.9 0.25 5 91.8 9.39 Max 12.74 66 20.9 0.92 14 14.3 0.56 14 155.5 26.47 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 HN PHE 70 - QE PHE 70 4.53 12 0.22 0.47 +*++ +++ ++ +++ # peak 243 # SUP 4.74 Upper HG3 ARG+ 71 - HN LYS+ 73 4.70 17 0.23 0.39 +++++ +++++++++++ * # peak 407 # SUP 2.08 Upper HN ASN 65 - HD22 ASN 65 4.36 11 0.14 0.38 + +++* ++ ++++ # peak 417 # SUP 5.40 Upper HN ASN 65 - QG2 THR 68 4.32 10 0.13 0.35 + +*+ ++ ++++ # peak 421 # SUP 2.56 Upper HN ASP- 62 - HN ASN 65 4.89 8 0.14 0.78 + + +++ ++ * # peak 422 # SUP 2.82 Upper HN ILE 61 - HG13 ILE 61 4.26 10 0.15 0.45 + + +++ + ++ +* # peak 456 # SUP 8.07 Upper HN ILE 61 - HG12 ILE 61 4.63 16 0.20 0.44 +++*++++ ++++ ++++ # peak 460 # SUP 8.37 Upper HB3 TYR 59 - HN ILE 61 4.70 20 0.57 0.74 +++++++*++++++++++++ # peak 461 # SUP 4.31 Upper HN ILE 61 - QD1 ILE 61 4.60 6 0.09 0.30 + + + + *+ # peak 462 # SUP 6.13 HN ILE 61 - HG LEU 66 # SUP 0.85 Upper QD2 LEU 54 - HN ALA 57 4.90 9 0.10 0.37 ++ + + +*+++ # peak 476 # SUP 0.99 Upper HB THR 68 - HN HIS 69 3.95 15 0.17 0.27 + + +*++++ +++++++ # peak 486 # SUP 4.33 Upper HB3 LYS+ 67 - HN HIS 69 4.95 19 0.30 0.52 +++++++++++++++++*+ # peak 492 # SUP 5.51 Upper HN HIS 75 - HB3 LYS+ 76 3.78 20 0.43 0.53 +++++++*++++++++++++ # peak 519 # SUP 4.49 HN HIS 75 - HB3 LYS+ 77 # SUP 3.97 Upper HB2 SER 72 - HN HIS 75 5.01 15 0.17 0.30 +++++ + +++*+++++ # peak 526 # SUP 3.48 Upper HG LEU 79 - HN LYS+ 80 4.65 6 0.08 0.43 + + ++ + * # peak 550 # SUP 6.57 Upper HG3 ARG+ 78 - HN LEU 79 4.37 12 0.24 0.60 +++ + + * + +++++ # peak 582 # SUP 5.52 Upper HN LEU 79 - HG LEU 79 3.91 14 0.24 0.44 +*+++ ++ + +++ +++ # peak 585 # SUP 7.80 Upper HN LEU 79 - QD1 LEU 79 2.85 10 0.12 0.31 ++++* + + + ++ # peak 586 # SUP 7.31 Upper HN LEU 79 - HG3 LYS+ 80 4.01 7 0.08 0.33 + + ++ + * + # peak 588 # SUP 5.97 HN LEU 79 - HG2 LYS+ 80 # SUP 5.04 HN LEU 79 - HD2 LYS+ 80 # SUP 5.02 Upper HN ARG+ 58 - HG3 ARG+ 58 4.10 10 0.17 0.46 + +*++ + +++ + # peak 651 # SUP 4.46 Upper HB3 CYS 53 - HN ARG+ 58 5.04 6 0.09 0.37 ++ * + + + # peak 661 # SUP 1.32 HN ARG+ 58 - HB2 PHE 60 # SUP 2.35 Upper HB3 ASP- 62 - HN SER 63 3.72 8 0.16 0.56 *+ ++ + + + + # peak 679 # SUP 3.38 HB2 PHE 60 - HN SER 63 # SUP 0.75 Upper HA PRO 46 - HN GLY 48 4.92 6 0.05 0.18 + + +* + + # peak 696 # SUP 2.93 Upper QG2 ILE 61 - HN LEU 66 4.14 19 0.21 0.44 +++++++ +++++++++*++ # peak 713 # SUP 1.91 Upper HN LEU 66 - HA LYS+ 67 4.21 19 0.24 0.41 +++++++ +++++*++++++ # peak 716 # SUP 6.47 HB3 SER 63 - HN LEU 66 # SUP 0.73 HN LEU 66 - HA THR 68 # SUP 1.98 Upper HN LEU 66 - HG2 LYS+ 67 5.12 14 0.19 0.40 ++ *+ + ++++ +++++ # peak 725 # SUP 4.81 Upper HN ARG+ 52 - HN CYS 53 4.22 13 0.14 0.27 + + ++++ ++*++ ++ # peak 741 # SUP 3.60 Upper HN ARG+ 52 - HA TYR 59 4.88 18 0.49 0.87 +++ ++*++++ ++++++++ # peak 746 # SUP 0.75 Upper HN CYS 53 - QB ALA 55 4.36 20 0.47 0.63 +++++++*++++++++++++ # peak 755 # SUP 1.38 HN CYS 53 - HG2 ARG+ 78 # SUP 1.49 Upper HN LEU 45 - HD2 PRO 46 4.77 10 0.08 0.17 ++ +++ + + * ++ # peak 786 # SUP 3.58 Upper HN ASP- 44 - HG LEU 45 4.97 11 0.11 0.23 *+ + +++ ++ + ++ # peak 844 # SUP 3.65 Upper HN GLY 49 - HB3 LEU 50 4.88 8 0.10 0.36 + ++++ + * + # peak 865 # SUP 4.50 Upper HA PRO 46 - HN GLY 49 5.31 7 0.07 0.21 + ++* ++ + # peak 871 # SUP 2.07 Upper HN PHE 41 - HG2 ARG+ 78 4.91 6 0.07 0.28 ++++ * + # peak 938 # SUP 3.59 HN PHE 41 - HG2 LYS+ 77 # SUP 1.07 Upper HB THR 64 - HD22 ASN 65 5.17 8 0.09 0.36 + ++ * +++ + # peak 1054 # SUP 3.19 HD22 ASN 65 - HB THR 68 # SUP 1.11 Upper HE ARG+ 58 - HB2 PHE 60 4.55 11 0.21 0.53 + ++++ +* +++ + # peak 1172 # SUP 0.72 HB3 CYS 53 - HE ARG+ 58 # SUP 0.23 Upper HN GLU- 40 - HN LEU 79 5.12 6 0.05 0.17 * +++ + + # peak 1292 # SUP 0.97 Upper HE ARG+ 58 - HN ASP- 62 5.07 20 0.39 0.58 +++++++++++++*++++++ # peak 1334 # SUP 1.30 Upper HB3 LEU 45 - HN GLY 48 5.46 9 0.08 0.26 +*++ ++ + + + # peak 1478 # SUP 3.27 HN GLY 48 - HB3 LEU 50 # SUP 1.80 HN GLY 48 - HB2 LEU 50 # SUP 0.98 Upper HA LYS+ 73 - HD3 LYS+ 73 4.21 10 0.12 0.29 + ++ + + + +++ * # peak 188 # SUP 4.56 HA LYS+ 73 - HD3 LYS+ 77 # SUP 0.16 Upper HA LYS+ 80 - HD3 LYS+ 80 4.43 7 0.09 0.43 + + ++ + + * # peak 218 # SUP 5.30 Upper HA GLU- 40 - HG3 ARG+ 78 3.44 6 0.08 0.50 + +++ * + # peak 277 # SUP 4.10 Upper HB3 SER 72 - HB3 LYS+ 73 3.32 20 0.41 0.58 ++++++*+++++++++++++ # peak 638 # SUP 2.08 HB3 SER 72 - HB3 LYS+ 76 # SUP 0.98 HA ARG+ 71 - HB3 LYS+ 73 # SUP 0.84 HA SER 72 - HB3 LYS+ 73 # SUP 3.15 Upper HA LYS+ 67 - HD3 LYS+ 67 4.22 10 0.09 0.20 + +*++ + + ++ + # peak 714 # SUP 4.94 Upper HG LEU 45 - HB2 TYR 59 5.23 14 0.22 0.50 +++++ +* ++ + +++ + # peak 822 # SUP 1.42 HG LEU 45 - HD2 ARG+ 52 # SUP 0.30 Upper HA LEU 66 - HB3 LYS+ 67 4.73 20 0.61 0.69 +*++++++++++++++++++ # peak 944 # SUP 0.02 HA LEU 66 - HG3 ARG+ 71 # SUP 0.02 Upper HD2 PRO 46 - HB2 ARG+ 52 4.48 17 0.30 0.74 ++++++++++++ +++*+ # peak 956 # SUP 0.73 HD2 PRO 46 - HG LEU 50 # SUP 0.24 Upper HA ARG+ 52 - HG2 ARG+ 78 5.28 12 0.14 0.37 ++ + ++* +++++ + # peak 1210 # SUP 1.32 Upper HA LEU 79 - HA LYS+ 80 3.94 20 0.70 0.73 +++++++++++++*++++++ # peak 1405 # SUP 5.27 HA LEU 79 - HA GLN 81 # SUP 2.03 Upper HA SER 72 - HB3 SER 72 2.57 9 0.11 0.40 +++*++ ++ + # peak 1431 # SUP 1.81 HA ARG+ 71 - HA SER 72 # SUP 2.84 Upper HB3 LYS+ 67 - HB3 PHE 70 4.92 18 0.20 0.35 + ++ +*+++++++++++++ # peak 1507 # SUP 2.00 Upper HA PHE 70 - QE PHE 70 3.78 20 0.47 0.57 ++++++++++++++*+++++ # peak 1512 # SUP 4.60 Upper HA GLU- 40 - HD3 ARG+ 78 4.26 12 0.15 0.44 +++ + ++ +*+ +++ # peak 1540 # SUP 1.58 Upper HA PHE 60 - HB ILE 61 5.09 14 0.24 0.44 ++ +++ ++ + +++*++ # peak 1577 # SUP 3.78 HA TYR 59 - HB ILE 61 # SUP 2.11 Upper HG12 ILE 61 - HA ASP- 62 5.17 16 0.18 0.46 ++++++*+++ ++ ++++ # peak 1583 # SUP 3.94 Upper HG12 ILE 61 - HA ASN 65 5.25 6 0.07 0.33 + +* + + + # peak 1584 # SUP 2.34 Upper HB2 PHE 41 - HN LEU 50 4.25 6 0.07 0.29 +*+ ++ + # peak 1616 # SUP 3.37 HB3 PHE 41 - HN LEU 50 # SUP 3.24 Upper HN GLU- 40 - HB3 PHE 41 4.73 20 0.23 0.42 ++++++++++++*+++++++ # peak 1618 # SUP 1.89 HN GLU- 40 - HB2 PHE 41 # SUP 2.26 Upper HB3 ASP- 42 - HB2 LEU 45 5.35 8 0.08 0.33 ++ ++ +* + + # peak 1705 # SUP 3.87 Upper HB2 LEU 54 - QB ALA 55 4.56 8 0.09 0.30 ++* ++ + ++ # peak 1722 # SUP 4.57 HB3 LEU 54 - QB ALA 55 # SUP 3.90 Upper HB3 LYS+ 77 - HG2 ARG+ 78 4.54 17 0.22 0.44 ++++ +++ +++++ *++++ # peak 1731 # SUP 3.51 Upper HD2 ARG+ 58 - HB3 TYR 59 3.56 10 0.22 0.62 + ++ + + +++*+ # peak 1773 # SUP 5.51 HB3 TYR 59 - HB3 ASP- 62 # SUP 2.05 HB3 TYR 59 - HB2 PHE 60 # SUP 7.14 Upper HA LEU 45 - HB2 TYR 59 5.29 6 0.07 0.24 + ++ * ++ # peak 1779 # SUP 2.59 Upper HN PHE 60 - HB3 ASN 65 4.09 18 0.24 0.49 +++++++++++++ ++*++ # peak 1787 # SUP 1.60 Upper HB2 PHE 41 - HB3 ASP- 42 5.50 8 0.08 0.19 *+++ + + ++ # peak 1836 # SUP 3.20 HB3 PHE 41 - HB3 ASP- 42 # SUP 3.75 Upper QD TYR 59 - HB3 ASP- 62 3.74 6 0.07 0.29 + ++ ++ * # peak 88 # SUP 2.02 QD TYR 59 - HB2 PHE 60 # SUP 3.96 HD2 ARG+ 58 - QD TYR 59 # SUP 6.02 Upper QD1 LEU 45 - QD TYR 59 4.69 9 0.17 0.48 + ++ ++ *+ ++ # peak 93 # SUP 2.87 Upper HB3 TYR 59 - QD PHE 60 4.03 15 0.23 0.52 +++++ ++ *+++++ ++ # peak 109 # SUP 6.84 QD PHE 60 - HB2 HIS 69 # SUP 1.18 Upper QD PHE 60 - QD1 LEU 66 4.01 7 0.07 0.24 + + + *+ + + # peak 113 # SUP 3.88 Upper HG LEU 66 - QD PHE 70 4.54 7 0.12 0.52 + + +*+ + + # peak 139 # SUP 2.88 Upper QD1 LEU 66 - QD PHE 70 4.52 7 0.10 0.47 + * + + + ++ # peak 141 # SUP 3.33 Upper QE PHE 60 - HG LEU 66 4.57 7 0.09 0.42 + + * + + ++ # peak 157 # SUP 2.13 QE PHE 60 - QD1 ILE 61 # SUP 3.69 Upper QE PHE 60 - QD1 LEU 66 4.54 8 0.10 0.40 + + + ++ + +* # peak 158 # SUP 2.78 Upper HN LEU 66 - QE PHE 70 4.32 17 0.33 0.58 +++++ ++*+++++++++ # peak 166 # SUP 2.97 Upper HA LYS+ 67 - QE PHE 70 3.45 12 0.24 0.59 +*++++++ + +++ # peak 170 # SUP 5.79 Upper QD TYR 59 - HZ PHE 70 4.99 19 0.26 0.45 ++++++*+++++++++++ + # peak 175 # SUP 1.19 Upper HB2 CYS 53 - HZ PHE 70 4.55 19 0.32 0.48 +++++++ +++++++*++++ # peak 179 # SUP 0.72 HB2 PHE 60 - HZ PHE 70 # SUP 1.34 HB3 HIS 69 - HZ PHE 70 # SUP 2.56 HB2 TYR 59 - HZ PHE 70 # SUP 1.36 Upper HB3 LYS+ 67 - HZ PHE 70 5.43 20 0.44 0.77 ++++++++++++++++*+++ # peak 184 # SUP 0.02 HZ PHE 70 - HB3 LYS+ 77 # SUP 0.02 Upper QD1 LEU 45 - QE TYR 59 4.30 6 0.11 0.54 ++ + +* + # peak 228 # SUP 0.75 Angle PSI HIS 51 112.00 150.00 12 5.52 11.21 *+++ ++ ++ ++ ++ Angle PHI TYR 59 206.00 254.00 13 6.71 15.41 + +++++ +*++++ + Angle PSI PHE 60 142.00 176.00 20 19.18 26.47 ++++*+++++++++++++++ Angle PHI THR 64 280.00 300.00 18 9.35 15.39 ++++++++ +++++++++* Angle PSI THR 64 309.00 329.00 9 6.53 19.84 ++ ++ +++ + * Angle PSI LEU 66 307.00 327.00 15 7.24 11.89 +++ *+ + +++++++++ Angle PHI HIS 69 285.00 305.00 8 4.61 8.69 + +++++ + * Angle PHI ASP- 74 285.00 305.00 8 4.56 8.17 + *+ ++ ++ + Angle PSI LYS+ 76 310.00 330.00 11 5.43 9.15 +++++ ++ + + + * Angle PHI ARG+ 78 287.00 307.00 6 3.30 11.20 ++ +++ * 79 violated distance constraints. 10 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 1.08 +/- 0.14 A (0.88..1.34 A) Average heavy atom RMSD to mean : 1.61 +/- 0.12 A (1.40..1.84 A)