Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 16.00 35 25.3 0.97 10 11.1 0.53 11 155.5 17.28 2 17.01 36 27.4 0.98 10 12.7 0.43 9 133.7 16.57 3 17.38 36 24.3 0.93 13 13.6 0.44 13 196.4 27.06 4 18.45 42 27.8 0.89 15 14.7 0.46 10 152.6 16.58 5 19.44 29 25.6 1.08 17 13.9 0.62 9 154.8 19.77 6 19.76 35 28.1 1.24 20 14.1 0.45 11 143.6 24.67 7 19.90 40 30.1 0.97 17 14.1 0.42 13 156.2 19.09 8 20.57 40 29.4 1.29 12 13.6 0.43 15 172.0 14.54 9 21.17 35 26.9 1.00 17 16.1 0.63 14 182.8 23.48 10 21.49 42 30.8 0.96 19 14.0 0.55 7 135.8 20.19 11 21.86 40 29.3 0.95 20 19.7 0.49 18 190.9 16.41 12 21.89 46 31.2 1.11 26 16.7 0.48 9 141.1 20.00 13 22.02 44 30.2 0.96 21 15.9 0.41 11 161.9 23.57 14 22.04 46 31.1 1.01 14 15.6 0.39 10 145.2 20.72 15 22.41 46 33.4 0.94 19 15.1 0.39 11 137.1 15.90 16 22.50 41 30.1 0.89 25 19.3 0.50 12 168.1 29.23 17 22.62 44 31.0 1.10 20 16.2 0.62 14 168.0 24.23 18 22.93 36 28.3 1.71 18 15.0 0.47 14 180.6 17.05 19 22.95 44 32.1 1.51 20 15.5 0.45 10 132.8 14.14 20 22.97 43 29.7 0.92 16 15.8 0.45 19 209.0 17.37 Ave 20.77 40 29.1 1.07 17 15.1 0.48 12 160.9 19.89 +/- 2.09 5 2.3 0.21 4 1.9 0.07 3 21.7 4.13 Min 16.00 29 24.3 0.89 10 11.1 0.39 7 132.8 14.14 Max 22.97 46 33.4 1.71 26 19.7 0.63 19 209.0 29.23 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 QG2 THR 68 - HN PHE 70 4.06 10 0.33 0.73 * + ++ ++++ + + # peak 242 # SUP 2.58 HN THR 64 - QG2 THR 68 # SUP 1.22 Upper HN PHE 60 - HB ILE 61 4.40 8 0.25 0.63 +++++* + + # peak 325 # SUP 5.28 HG3 PRO 46 - HN PHE 60 # SUP 0.67 Upper HN LEU 54 - HG3 ARG+ 71 4.29 10 0.27 0.53 + + +*+ + + + ++ # peak 393 # SUP 2.14 Upper HB3 TYR 59 - HN ILE 61 4.57 20 0.66 1.29 +++++++*++++++++++++ # peak 461 # SUP 3.44 Upper HN ASP- 42 - QD2 LEU 45 2.88 8 0.25 0.87 +++ + ++ + * # peak 504 # SUP 0.02 Upper HN HIS 75 - HB3 LYS+ 77 3.67 20 0.58 0.79 ++++++++++*+++++++++ # peak 519 # SUP 4.04 HN HIS 75 - HB3 LYS+ 76 # SUP 4.49 Upper HN HIS 75 - HG2 ARG+ 78 4.95 8 0.20 0.50 + + + + + * + + # peak 530 # SUP 2.16 HN HIS 75 - HG2 LYS+ 77 # SUP 2.30 HN HIS 75 - HB2 LEU 79 # SUP 0.60 Upper HB3 ASN 65 - HN LYS+ 67 4.92 15 0.43 0.73 + ++++*++++++++ + # peak 569 # SUP 2.76 Upper HG3 ARG+ 78 - HN LEU 79 4.25 6 0.18 0.66 + + * + + + # peak 582 # SUP 5.49 Upper HN LEU 50 - HB3 ARG+ 52 5.03 6 0.23 0.67 ++ * + ++ # peak 602 # SUP 0.57 Upper HG3 ARG+ 71 - HN SER 72 4.24 17 0.37 0.58 +++++++ +++++ ++ +*+ # peak 626 # SUP 5.19 Upper HN HIS 69 - HN SER 72 5.50 10 0.36 0.80 + + + ++ *+ +++ # peak 632 # SUP 2.38 HN SER 72 - HN LYS+ 80 # SUP 0.02 Upper HB2 CYS 56 - HN ARG+ 58 4.53 6 0.19 0.77 +* + + + + # peak 656 # SUP 3.76 HN ARG+ 58 - HB2 PHE 60 # SUP 3.40 Upper HN ARG+ 58 - HB2 PHE 60 4.89 11 0.40 0.84 +*++ + + + +++ + # peak 661 # SUP 3.40 HB3 CYS 53 - HN ARG+ 58 # SUP 1.04 Upper HB3 ASP- 62 - HN SER 63 3.62 7 0.24 0.58 + + + ++ * + # peak 679 # SUP 2.61 HB2 PHE 60 - HN SER 63 # SUP 0.75 Upper HN GLY 48 - HA1 GLY 49 4.40 11 0.31 0.72 + ++ + + ++*+++ # peak 694 # SUP 3.89 Upper HN GLY 47 - HA1 GLY 49 5.25 19 0.69 1.02 ++++*++++++++ ++++++ # peak 707 # SUP 1.93 Upper HN LEU 66 - HA LYS+ 67 4.09 18 0.46 0.72 ++*+ ++++++++++++ ++ # peak 716 # SUP 6.49 HN LEU 66 - HA THR 68 # SUP 1.86 HB3 SER 63 - HN LEU 66 # SUP 0.22 Upper HN ARG+ 52 - HN CYS 53 4.10 11 0.30 0.41 ++ ++ * +++ + + + # peak 741 # SUP 3.59 Upper HN CYS 53 - QB ALA 55 4.23 9 0.26 0.56 + *+ ++ + + ++ # peak 755 # SUP 2.20 HN CYS 53 - HB2 LEU 79 # SUP 1.56 HN CYS 53 - HG2 ARG+ 78 # SUP 1.84 Upper HN CYS 53 - HN ARG+ 58 4.47 8 0.23 0.71 + + + * + +++ # peak 757 # SUP 0.80 HN LEU 50 - HN CYS 53 # SUP 0.98 Upper HA PRO 43 - HN LEU 45 4.75 15 0.38 0.93 ++++ ++ ++++* + +++ # peak 789 # SUP 1.89 Upper HN TYR 59 - HB2 PHE 60 4.80 9 0.24 0.79 + + + + * ++++ # peak 821 # SUP 5.31 Upper QD2 LEU 45 - HN GLY 49 2.89 13 0.52 1.11 +++++ + + *+ + +++ # peak 868 # SUP 2.39 Upper HN PHE 41 - HB3 LYS+ 77 4.48 10 0.28 0.73 +++ + +++ ++* # peak 937 # SUP 1.88 Upper HE ARG+ 58 - HN ASP- 62 4.93 18 0.60 1.08 ++++*++++++++ + ++++ # peak 1334 # SUP 1.57 Upper HA GLU- 40 - HG3 ARG+ 78 3.21 8 0.24 0.73 + ++ ++ +*+ # peak 277 # SUP 4.81 Upper HA GLU- 40 - HG2 LYS+ 80 3.78 6 0.23 0.73 +* + +++ # peak 279 # SUP 1.74 HA GLU- 40 - HG3 LYS+ 80 # SUP 1.34 HA GLU- 40 - HD2 LYS+ 80 # SUP 2.24 Upper HA GLU- 40 - HD3 LYS+ 77 3.15 7 0.22 0.96 + +++ *++ # peak 288 # SUP 1.44 Upper HA LEU 50 - QD2 LEU 50 3.22 6 0.21 0.84 + + +* + + # peak 319 # SUP 5.98 Upper HB2 PHE 60 - HB3 ASN 65 2.40 16 0.45 0.70 ++++++ +++++ *+++ + # peak 553 # SUP 4.57 Upper HB3 SER 72 - HB3 LYS+ 73 3.10 16 0.47 0.88 ++ ++++*+++++++++ # peak 638 # SUP 2.82 HA SER 72 - HB3 LYS+ 73 # SUP 3.26 HA ARG+ 71 - HB3 LYS+ 73 # SUP 0.69 HA ARG+ 71 - HB3 LYS+ 76 # SUP 0.45 HB3 SER 72 - HB3 LYS+ 76 # SUP 0.93 Upper HA GLU- 40 - HG2 LYS+ 80 4.21 6 0.18 0.53 + * +++ + # peak 867 # SUP 1.74 HA GLU- 40 - HG3 LYS+ 80 # SUP 1.34 Upper HB2 ARG+ 52 - HB2 LEU 79 3.17 9 0.31 0.89 + *+ ++ + +++ # peak 1201 # SUP 2.25 HB2 ARG+ 52 - HG2 ARG+ 78 # SUP 1.56 HB2 ARG+ 52 - QB ALA 55 # SUP 2.20 Upper HG LEU 45 - HB3 LEU 50 3.18 10 0.32 0.87 ++++* + + + + + # peak 1256 # SUP 5.27 Upper HG LEU 45 - QD1 LEU 50 4.05 6 0.15 0.66 + + + + + * # peak 1341 # SUP 3.75 Upper HA LEU 54 - HG3 ARG+ 71 3.22 8 0.24 0.73 ++ ++ * +++ # peak 1349 # SUP 2.55 Upper HB3 LYS+ 67 - HB3 PHE 70 4.58 11 0.33 0.54 + *+ + ++ +++ ++ # peak 1507 # SUP 2.43 Upper HN HIS 69 - HA PHE 70 4.55 20 0.41 0.65 ++++++++++*+++++++++ # peak 1514 # SUP 4.48 Upper HA PHE 60 - HB ILE 61 4.74 17 0.51 0.89 +++++++ +++++ + +*++ # peak 1577 # SUP 4.54 HA TYR 59 - HB ILE 61 # SUP 3.19 Upper HG12 ILE 61 - HA ASP- 62 4.82 14 0.46 1.00 ++ ++ +*++++ +++ + # peak 1583 # SUP 3.81 Upper HB2 PHE 41 - HN LEU 50 3.96 9 0.25 0.50 + + +++ +*++ # peak 1616 # SUP 3.18 HB3 PHE 41 - HN LEU 50 # SUP 3.14 Upper HN GLU- 40 - HB3 PHE 41 4.41 15 0.41 0.87 +++++++ ++* + + +++ # peak 1618 # SUP 1.76 HN GLU- 40 - HB2 PHE 41 # SUP 2.21 Upper HB3 ASP- 42 - HB2 LEU 45 4.98 11 0.32 0.73 ++ +++++ + +* + # peak 1705 # SUP 4.02 Upper HB3 LEU 54 - QB ALA 55 4.25 7 0.23 0.58 ++ + * ++ + # peak 1722 # SUP 4.61 HB2 LEU 54 - QB ALA 55 # SUP 3.91 Upper HB3 LYS+ 77 - HG2 ARG+ 78 4.24 13 0.51 1.09 + *++++ ++++++ + # peak 1731 # SUP 3.64 HB3 LYS+ 76 - HG2 ARG+ 78 # SUP 1.06 Upper HG3 PRO 46 - HB2 TYR 59 4.54 7 0.19 0.46 + + + +* ++ # peak 1766 # SUP 2.04 HB2 TYR 59 - HB ILE 61 # SUP 1.73 Upper HB3 ASP- 44 - HG LEU 50 4.87 16 0.57 1.24 + +++*+ ++ ++++++++ # peak 1768 # SUP 1.86 HG LEU 50 - HB3 TYR 59 # SUP 0.34 HB2 ARG+ 52 - HB3 TYR 59 # SUP 0.11 Upper HD2 ARG+ 58 - HB2 TYR 59 3.14 13 0.47 0.94 ++ ++ +++ +*++ ++ # peak 1772 # SUP 4.96 HB2 TYR 59 - HB2 PHE 60 # SUP 4.10 Upper HD2 ARG+ 58 - HB3 TYR 59 3.32 14 0.47 0.99 ++++ *++ + ++++ ++ # peak 1773 # SUP 5.33 HB3 TYR 59 - HB2 PHE 60 # SUP 5.70 HB3 TYR 59 - HB3 ASP- 62 # SUP 0.97 Upper HA TYR 59 - HB3 ASN 65 3.60 11 0.38 1.71 ++ + + + +++ *++ # peak 1781 # SUP 1.33 Angle PHI PHE 41 238.00 286.00 9 4.47 11.72 + +++ +++*+ Angle PSI PHE 41 114.00 136.00 7 4.46 17.09 + + ++ ++ * Angle PSI PRO 46 122.00 150.00 6 3.67 10.24 + * ++++ Angle PSI HIS 51 112.00 150.00 7 3.90 11.85 + ++ + + +* Angle PHI CYS 53 265.00 307.00 13 7.06 14.25 +++* ++ + + + + ++ + Angle PHI ALA 55 283.00 303.00 6 3.12 11.69 ++++ + * Angle PHI ARG+ 58 210.00 254.00 7 4.86 16.08 ++ * + + + + Angle PHI TYR 59 206.00 254.00 10 4.79 17.53 ++ ++++ + * ++ Angle PSI TYR 59 122.00 168.00 7 4.25 14.54 ++* ++ ++ Angle PHI PHE 60 220.00 256.00 6 2.84 8.81 + *+ + ++ Angle PSI PHE 60 142.00 176.00 20 18.85 29.23 +++++++++++++++*++++ Angle PHI ASN 65 287.00 307.00 8 3.94 8.49 * + + +++ ++ Angle PSI LEU 66 307.00 327.00 7 3.58 7.04 * + + + ++ + Angle PHI LYS+ 67 285.00 305.00 11 5.48 12.82 + +++ *++++ + + Angle PSI THR 68 309.00 329.00 7 3.63 7.02 +* + + + ++ Angle PSI HIS 69 311.00 331.00 11 5.44 12.96 ++ +* ++ ++ + + + Angle PSI LYS+ 76 310.00 330.00 7 3.77 11.43 + +++* + + Angle PHI ARG+ 78 287.00 307.00 13 8.12 17.28 * ++++++ + ++ +++ Angle PHI LYS+ 80 286.00 306.00 6 3.43 8.91 + + + *++ 51 violated distance constraints. 19 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 2.15 +/- 1.46 A (1.17..6.46 A) Average heavy atom RMSD to mean : 2.81 +/- 1.45 A (1.88..6.94 A)