Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 14.69 68 23.0 0.88 15 14.2 0.34 13 162.1 11.96 2 17.38 68 24.2 0.87 18 17.1 0.40 20 193.9 16.19 3 17.40 60 22.1 0.74 19 17.7 0.53 13 177.1 14.47 4 17.84 67 22.4 0.80 19 18.1 0.42 15 202.2 18.49 5 18.14 75 24.1 1.08 21 17.7 0.52 12 154.2 22.55 6 18.16 65 23.9 1.08 14 18.1 0.48 12 151.3 15.34 7 18.61 65 21.9 0.87 24 18.4 0.36 20 245.7 25.85 8 18.92 64 25.1 0.93 23 18.2 0.38 9 139.5 16.05 9 19.74 71 23.9 1.10 20 18.2 0.39 16 221.9 20.05 10 20.21 72 24.9 1.09 24 20.5 0.47 12 175.9 19.71 11 20.37 72 25.9 0.95 20 19.8 0.64 13 173.8 20.13 12 20.45 75 25.0 0.75 25 19.1 0.56 21 248.5 14.49 13 20.59 68 25.4 0.85 24 20.1 0.45 13 170.0 14.46 14 20.65 76 26.1 0.88 28 22.2 0.40 13 174.5 19.17 15 20.77 76 27.5 0.84 14 19.2 0.43 17 203.3 22.07 16 20.98 61 23.3 1.14 24 21.4 0.52 11 179.2 18.88 17 20.98 68 27.8 0.88 24 20.0 0.42 17 153.8 10.28 18 21.46 68 24.1 0.94 25 19.1 0.49 19 260.9 19.33 19 21.80 67 25.9 1.00 24 21.5 0.59 11 184.4 17.26 20 21.81 70 24.9 1.00 29 21.9 0.40 17 233.5 21.79 Ave 19.55 69 24.6 0.93 22 19.1 0.46 15 190.3 17.93 +/- 1.80 5 1.6 0.12 4 1.9 0.08 3 34.4 3.72 Min 14.69 60 21.9 0.74 14 14.2 0.34 9 139.5 10.28 Max 21.81 76 27.8 1.14 29 22.2 0.64 21 260.9 25.85 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 4.21 7 0.11 0.57 *+ ++ ++ + # peak 242 # SUP 2.81 HN THR 64 - QG2 THR 68 # SUP 1.22 Upper HN PHE 60 - HB ILE 61 4.57 18 0.40 0.88 +++ +++++++++* +++++ # peak 325 # SUP 5.68 HG3 PRO 46 - HN PHE 60 # SUP 1.07 Upper HN ASN 65 - HD22 ASN 65 4.40 15 0.22 0.48 +++ ++ +++ ++++ *++ # peak 417 # SUP 5.91 Upper HN ASN 65 - QG2 THR 68 4.36 9 0.23 0.76 * + ++++ +++ # peak 421 # SUP 2.42 Upper HB3 TYR 59 - HN ILE 61 4.74 20 0.62 0.87 ++++++*+++++++++++++ # peak 461 # SUP 3.99 Upper HN HIS 69 - HB3 PHE 70 4.93 9 0.09 0.30 * + + + + ++ + + # peak 491 # SUP 5.92 Upper HN LEU 66 - HN HIS 69 5.23 8 0.15 0.52 + + ++ + * + + # peak 493 # SUP 5.68 Upper QD1 LEU 66 - HN HIS 69 5.28 10 0.13 0.52 ++ +* ++ +++ + # peak 494 # SUP 5.63 Upper HB3 LYS+ 67 - HN HIS 75 3.81 9 0.12 0.46 ++ ++ ++ + + * # peak 519 # SUP 3.30 HN HIS 75 - HB3 LYS+ 76 # SUP 4.73 HN HIS 75 - HB3 LYS+ 77 # SUP 3.55 Upper HG3 LYS+ 67 - HN HIS 75 5.14 9 0.19 0.82 + + + + ++++ * # peak 530 # SUP 1.26 HN HIS 75 - HG2 LYS+ 77 # SUP 1.93 HN HIS 75 - HG2 ARG+ 78 # SUP 0.61 Upper HB3 ASN 65 - HN LYS+ 67 5.11 8 0.12 0.49 + + ++ ++ + * # peak 569 # SUP 3.08 HB2 PHE 60 - HN LYS+ 67 # SUP 1.10 Upper HG2 LYS+ 77 - HN LEU 79 3.89 16 0.42 0.69 +++ + ++ ++++*+++ ++ # peak 578 # SUP 3.47 Upper HG3 ARG+ 78 - HN LEU 79 4.41 14 0.26 0.66 ++ *++++++ + +++ + # peak 582 # SUP 6.94 Upper HN LEU 79 - HG3 LYS+ 80 4.04 7 0.07 0.45 + + +* + + + # peak 588 # SUP 5.78 HN LEU 79 - HD2 LYS+ 80 # SUP 5.11 HN LEU 79 - HG2 LYS+ 80 # SUP 5.90 HG2 LYS+ 76 - HN LEU 79 # SUP 3.31 Upper HN LEU 50 - HB3 ARG+ 52 5.22 10 0.19 0.78 ++++ ++ + ++* # peak 602 # SUP 0.57 Upper HN GLY 48 - HN LEU 50 5.36 13 0.17 0.48 + + +++*++ ++ +++ # peak 603 # SUP 2.31 Upper HN LEU 50 - HE ARG+ 52 5.40 14 0.18 0.39 *+ ++ +++ +++ ++++ # peak 604 # SUP 0.57 Upper HB3 SER 72 - HN LYS+ 76 5.19 7 0.10 0.42 + + + ++ + * # peak 616 # SUP 3.25 Upper HB2 SER 72 - HN LYS+ 76 5.50 8 0.10 0.36 + ++++ *++ # peak 619 # SUP 3.05 Upper HN SER 72 - HA HIS 75 5.38 13 0.34 1.10 + + *++ ++++++++ # peak 634 # SUP 2.38 Upper HN ARG+ 71 - HD3 ARG+ 71 4.91 7 0.07 0.27 + + + ++ * + # peak 647 # SUP 5.14 Upper HN ARG+ 58 - HG3 ARG+ 58 4.13 11 0.16 0.48 ++ +* ++ +++ ++ # peak 651 # SUP 4.59 Upper HN LEU 66 - HA LYS+ 67 4.24 10 0.11 0.33 *+ + +++ + + + + # peak 716 # SUP 8.42 HB3 SER 63 - HN LEU 66 # SUP 1.70 HN LEU 66 - HA THR 68 # SUP 2.11 Upper HN LEU 66 - HG2 LYS+ 67 5.16 6 0.07 0.35 + + + * ++ # peak 725 # SUP 5.78 Upper HN ARG+ 52 - HN CYS 53 4.25 17 0.20 0.32 +++++++*++++ ++ +++ # peak 741 # SUP 3.62 Upper HN ARG+ 52 - HA TYR 59 4.92 12 0.28 0.84 ++ * + ++++++ ++ # peak 746 # SUP 1.08 Upper HN CYS 53 - HG2 ARG+ 78 4.39 19 0.38 0.86 ++++++++++++++ ++*++ # peak 755 # SUP 2.35 HN CYS 53 - QB ALA 55 # SUP 1.40 Upper HN ARG+ 78 - HG3 ARG+ 78 3.98 8 0.15 0.50 ++ +++ +* + # peak 767 # SUP 5.58 Upper HA PRO 43 - HN LEU 45 4.93 16 0.28 0.54 ++ ++++ +++ + ++*+++ # peak 789 # SUP 1.89 Upper HN ALA 55 - HN ALA 57 4.99 14 0.26 0.87 * ++++ +++ + +++++ # peak 801 # SUP 2.31 Upper HN ASP- 44 - HG LEU 45 5.01 7 0.16 0.63 + + + * + ++ # peak 844 # SUP 3.78 Upper HB3 LYS+ 67 - HN THR 68 3.95 10 0.10 0.35 +++ ++ + *+ ++ # peak 848 # SUP 6.36 HB3 LEU 66 - HN THR 68 # SUP 4.21 Upper HN GLY 49 - HB3 LEU 50 4.92 14 0.21 0.71 + ++++ +++ ++++* + # peak 865 # SUP 4.67 Upper HN GLY 49 - QE TYR 59 5.28 9 0.17 0.66 ++ * + + ++++ # peak 873 # SUP 3.17 Upper HA TYR 59 - HN ASP- 62 5.28 18 0.34 0.78 ++++++ +++*++++++++ # peak 887 # SUP 2.80 Upper HN PHE 41 - HG3 ARG+ 78 4.52 8 0.13 0.48 * ++ +++ ++ # peak 934 # SUP 1.90 Upper HN HIS 69 - HZ PHE 70 5.15 17 0.27 0.53 ++++++ ++++++*++++ # peak 1234 # SUP 4.52 Upper HA LYS+ 73 - HD3 LYS+ 73 4.12 12 0.16 0.48 +++++ + ++ + *+ + # peak 190 # SUP 4.56 Upper HA LYS+ 80 - HD3 LYS+ 80 4.34 7 0.10 0.39 * ++ + + + + # peak 218 # SUP 5.01 Upper HG LEU 45 - HA LEU 50 3.86 11 0.22 0.80 + ++ + + +++++ * # peak 316 # SUP 3.00 Upper HA LEU 50 - QD2 LEU 50 3.39 11 0.14 0.40 ++ ++ + + ++*+ + # peak 319 # SUP 5.98 Upper HD3 ARG+ 71 - HD3 LYS+ 73 2.99 8 0.12 0.42 *+ ++ + ++ + # peak 476 # SUP 0.75 Upper QD1 LEU 54 - HB3 LEU 66 3.43 14 0.17 0.45 + ++ + +++*++++ ++ # peak 522 # SUP 6.82 Upper QD2 LEU 54 - HB3 LEU 66 3.60 13 0.27 0.71 +++ + *++ ++++ + + # peak 523 # SUP 5.63 Upper HB2 PHE 60 - HB3 ASN 65 2.40 16 0.31 0.64 +++++++ ++ *+++++ + # peak 553 # SUP 6.45 Upper HG LEU 45 - HB2 TYR 59 5.13 9 0.21 0.67 +++ ++* + + + # peak 822 # SUP 1.38 HG LEU 45 - HD2 ARG+ 52 # SUP 0.32 Upper HD2 PRO 46 - HB2 ARG+ 52 4.40 6 0.11 0.57 +++ + + * # peak 956 # SUP 0.65 HD2 PRO 46 - HG LEU 50 # SUP 0.61 Upper HB2 LEU 54 - HB3 LEU 66 3.04 15 0.25 0.57 + + + ++* ++++++++ + # peak 1109 # SUP 6.00 HB3 LEU 54 - HB3 LEU 66 # SUP 6.04 Upper HB2 ARG+ 52 - HG2 ARG+ 78 3.33 12 0.29 0.76 ++++ ++++ + *+ + # peak 1201 # SUP 2.16 HB2 ARG+ 52 - QB ALA 55 # SUP 1.35 Upper HG LEU 45 - QD2 LEU 50 3.96 14 0.33 0.78 +++ ++ + +++++ +* + # peak 1260 # SUP 3.00 Upper HA LEU 50 - QD1 LEU 50 3.79 19 0.21 0.31 *++++++++++ ++++++++ # peak 1266 # SUP 6.20 Upper HG LEU 45 - HG LEU 50 3.39 11 0.21 0.57 ++ + *+++ ++ ++ # peak 1272 # SUP 3.82 Upper HG LEU 45 - QD1 LEU 50 4.25 16 0.48 1.00 ++++++++ +++++ ++ * # peak 1341 # SUP 2.98 Upper HA LEU 54 - HB3 LEU 66 3.90 20 0.58 0.76 ++++++++++++++++*+++ # peak 1346 # SUP 5.63 HA ALA 55 - HB3 LEU 66 # SUP 3.41 HB3 LEU 66 - HB THR 68 # SUP 3.08 Upper HA LEU 50 - HA LEU 79 3.86 16 0.35 0.72 ++++++++ + ++++ *++ # peak 1405 # SUP 0.02 HA LEU 79 - HA LYS+ 80 # SUP 0.02 HA LEU 79 - HA GLN 81 # SUP 0.02 Upper HA SER 72 - HB3 SER 72 2.51 16 0.27 0.48 +*+ + ++++++++++ + + # peak 1431 # SUP 1.84 HA ARG+ 71 - HA SER 72 # SUP 2.54 Upper HB3 HIS 69 - HB3 PHE 70 4.13 6 0.10 0.68 *+ ++ ++ # peak 1506 # SUP 6.33 HB3 PHE 70 - HB3 HIS 75 # SUP 1.14 HB3 PHE 70 - HB2 HIS 75 # SUP 0.28 Upper HN HIS 69 - HA PHE 70 4.79 19 0.19 0.28 +++++++++++++++ *+++ # peak 1514 # SUP 5.68 Upper HA PHE 60 - HB ILE 61 4.99 19 0.25 0.64 ++++++++++++++++ ++* # peak 1577 # SUP 4.40 HA TYR 59 - HB ILE 61 # SUP 2.51 Upper HG12 ILE 61 - HA ASP- 62 5.07 19 0.43 0.84 ++++++++++++++++*++ # peak 1583 # SUP 3.83 Upper HA GLU- 40 - HB2 PHE 41 4.55 9 0.08 0.19 +++ + ++ + +* # peak 1612 # SUP 2.88 HA GLU- 40 - HB3 PHE 41 # SUP 3.32 HB3 PHE 41 - HA PRO 43 # SUP 0.35 HB2 PHE 41 - HA PRO 43 # SUP 0.83 Upper HN ALA 55 - HB3 LEU 66 4.62 6 0.07 0.26 ++ + * + + # peak 1638 # SUP 5.17 Upper HB3 LEU 66 - HA LYS+ 67 4.33 14 0.16 0.39 + +++ + ++ +++ + *++ # peak 1644 # SUP 7.98 HB3 SER 63 - HB3 LEU 66 # SUP 1.48 Upper HB2 LEU 66 - HA LYS+ 67 4.65 10 0.27 0.63 + + * ++ +++ + + # peak 1646 # SUP 7.34 HB3 SER 63 - HB2 LEU 66 # SUP 1.01 Upper QD1 LEU 66 - HA LYS+ 67 4.83 6 0.10 0.58 + + + + + * # peak 1648 # SUP 6.93 HB3 SER 63 - QD1 LEU 66 # SUP 0.87 Upper HN GLY 49 - QD1 LEU 50 4.64 6 0.08 0.37 ++ + + + * # peak 1686 # SUP 4.47 Upper HA PHE 41 - HB3 ASP- 42 5.50 6 0.05 0.16 + ++ + + * # peak 1711 # SUP 4.10 Upper QB ALA 55 - HB3 LEU 66 4.62 8 0.12 0.43 + + + + + + *+ # peak 1721 # SUP 3.65 HB3 LEU 66 - HG2 ARG+ 78 # SUP 0.46 Upper HB3 LYS+ 77 - HD2 ARG+ 78 4.61 8 0.07 0.29 + + + +*+ ++ # peak 1730 # SUP 2.92 HB3 LEU 66 - HD2 ARG+ 78 # SUP 0.56 Upper HB3 LYS+ 77 - HG2 ARG+ 78 4.45 20 0.53 0.73 ++++++++++++++++*+++ # peak 1731 # SUP 2.96 HB3 LEU 66 - HG2 ARG+ 78 # SUP 0.46 Upper HB2 ARG+ 52 - HB3 TYR 59 5.12 15 0.37 0.69 ++ +++* ++++++++ + # peak 1768 # SUP 2.32 HG LEU 50 - HB3 TYR 59 # SUP 0.99 Upper HB3 PRO 46 - HB2 TYR 59 5.50 8 0.14 0.52 ++ + + + *++ # peak 1771 # SUP 3.18 Upper HD2 ARG+ 58 - HB2 TYR 59 3.30 12 0.44 1.14 ++++++ ++ +*++ # peak 1772 # SUP 5.19 HB2 CYS 53 - HB2 TYR 59 # SUP 2.58 HB2 TYR 59 - HB2 PHE 60 # SUP 3.31 Upper HD2 ARG+ 58 - HB3 TYR 59 3.49 20 0.50 0.98 ++++++++*+++++++++++ # peak 1773 # SUP 5.46 HB3 TYR 59 - HB2 PHE 60 # SUP 6.60 HB2 CYS 53 - HB3 TYR 59 # SUP 3.51 Upper HA LEU 45 - HB2 TYR 59 5.19 12 0.17 0.48 ++ *+++ ++++++ # peak 1779 # SUP 2.57 Upper HN PHE 60 - HB3 ASN 65 4.01 10 0.18 0.54 ++ + + ++ + +* + # peak 1787 # SUP 2.95 Upper HN ASP- 62 - HB2 ASN 65 4.85 10 0.21 0.61 +*+ ++ + + + ++ # peak 1792 # SUP 0.75 Upper HB2 PHE 41 - HG2 LYS+ 77 5.48 8 0.09 0.31 + + ++ + +* + # peak 1835 # SUP 1.73 HB3 PHE 41 - HG2 LYS+ 77 # SUP 1.94 HB2 PHE 41 - HG2 ARG+ 78 # SUP 0.61 HB3 PHE 41 - HG2 ARG+ 78 # SUP 0.46 Upper QD2 LEU 45 - HB3 LEU 50 3.83 16 0.37 1.00 +++ ++ + +++++ +++*+ # peak 1893 # SUP 1.33 Upper HB2 SER 72 - HE1 HIS 75 5.50 9 0.11 0.40 + +++ + +* + + # peak 49 # SUP 0.47 Upper HA HIS 75 - HE1 HIS 75 5.50 6 0.07 0.44 +*++ + + # peak 50 # SUP 0.97 HA ASP- 62 - HE1 HIS 75 # SUP 0.75 Upper HB3 ASP- 62 - HE1 HIS 75 4.87 14 0.18 0.50 +++* +++ ++ + + +++ # peak 52 # SUP 0.74 HB3 ASP- 74 - HE1 HIS 75 # SUP 1.65 Upper HA2 GLY 49 - QD TYR 59 4.67 11 0.26 0.61 ++++ + ++++* + # peak 86 # SUP 2.17 Upper HD2 ARG+ 58 - QD TYR 59 4.18 7 0.13 0.52 ++ + *+ + + # peak 88 # SUP 6.16 QD TYR 59 - HB2 PHE 60 # SUP 3.42 HB2 CYS 53 - QD TYR 59 # SUP 3.16 Upper QD TYR 59 - HG2 ARG+ 78 5.05 20 0.52 0.96 +++++++++*++++++++++ # peak 91 # SUP 0.75 Upper HB3 TYR 59 - QD PHE 60 4.51 17 0.23 0.56 +++++*+ ++++ ++++++ # peak 109 # SUP 7.17 Upper HG LEU 66 - QD PHE 70 5.07 8 0.16 0.76 + + + +* ++ + # peak 139 # SUP 2.68 Upper QD1 LEU 66 - QD PHE 70 5.05 7 0.10 0.52 + + * + +++ # peak 141 # SUP 4.47 Upper QE PHE 60 - HN LEU 66 4.93 19 0.45 0.88 *+++ +++++++++++++++ # peak 148 # SUP 2.47 Upper HB3 TYR 59 - QE PHE 60 5.30 20 0.42 0.71 +++++++++++++++++*++ # peak 154 # SUP 7.57 Upper QE PHE 60 - HG LEU 66 5.11 8 0.15 0.61 + + + + +* + + # peak 157 # SUP 2.56 QE PHE 60 - QD1 ILE 61 # SUP 4.03 Upper HA LYS+ 67 - QE PHE 70 3.86 16 0.28 0.72 ++++ ++ +++ ++++ ++* # peak 170 # SUP 6.86 Upper HA LYS+ 67 - HZ PHE 70 5.50 9 0.11 0.34 + + ++ + + ++* # peak 178 # SUP 5.38 HA PHE 70 - HZ PHE 70 # SUP 4.31 Upper HA1 GLY 49 - QE TYR 59 5.05 10 0.36 1.00 ++ *+ + + + +++ # peak 219 # SUP 3.65 Angle PSI ASP- 42 118.00 152.00 6 3.78 14.49 ++ + +* + Angle PSI PRO 46 122.00 150.00 6 3.05 14.58 + + + + * + Angle PSI HIS 51 112.00 150.00 8 4.75 15.50 *++ + ++ + + Angle PHI LEU 54 289.00 309.00 6 3.36 6.29 *+ + ++ + Angle PSI LEU 54 313.00 343.00 9 5.17 22.07 + + ++++* + + Angle PHI ALA 55 283.00 303.00 11 6.05 13.25 ++ + + *+++ +++ Angle PHI PHE 60 220.00 256.00 6 3.45 9.53 + + +++ * Angle PSI PHE 60 142.00 176.00 20 14.20 25.85 ++++++*+++++++++++++ Angle PHI THR 64 280.00 300.00 15 6.85 14.78 +++ + +++ +++++*+ + Angle PSI THR 64 309.00 329.00 11 6.82 15.89 ++ + +++ +++*+ Angle PSI ASN 65 309.00 335.00 7 3.53 13.20 + * ++ +++ Angle PHI LEU 66 285.00 305.00 11 7.61 19.60 ++ +* + ++ + + ++ Angle PSI LEU 66 307.00 327.00 6 3.99 12.71 + ++ + + * Angle PSI LYS+ 67 317.00 337.00 7 4.91 11.41 + ++ + * + + Angle PHI THR 68 284.00 304.00 10 5.20 16.33 + + ++ *+++ + + Angle PHI HIS 69 285.00 305.00 14 9.76 18.88 + + ++ +++++++* + + Angle PSI PHE 70 329.00 5.00 7 5.61 22.55 * ++++ + + Angle PSI LYS+ 73 314.00 334.00 7 3.86 12.06 ++ * +++ + Angle PHI ASP- 74 285.00 305.00 14 7.39 13.51 +++ +++*+ + ++ ++ + Angle PSI ASP- 74 308.00 328.00 9 4.72 13.74 + + + +++ *++ Angle PHI HIS 75 286.00 306.00 14 7.36 18.70 ++++ + ++++++ ++* Angle PSI LYS+ 77 308.00 328.00 12 6.51 19.71 +++ +* +++++++ 94 violated distance constraints. 22 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 1.28 +/- 0.33 A (0.82..2.01 A) Average heavy atom RMSD to mean : 1.89 +/- 0.33 A (1.42..2.64 A)