Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 21.00 36 27.0 0.98 16 16.8 0.53 14 203.2 27.77 2 21.27 34 28.5 1.00 21 18.1 0.62 14 177.0 27.30 3 21.73 39 31.2 1.11 14 15.3 0.47 13 171.3 18.17 4 21.92 40 29.4 1.16 19 19.9 0.55 10 149.4 17.85 5 22.43 35 30.9 1.19 13 15.7 0.47 10 152.9 19.42 6 22.60 40 27.7 1.21 22 18.7 0.62 15 192.4 24.87 7 22.71 38 30.8 1.02 14 16.9 0.58 11 161.9 25.54 8 22.77 36 29.1 1.40 26 18.7 0.57 9 157.4 25.39 9 23.12 38 29.5 0.87 24 18.4 0.44 14 166.6 20.70 10 23.42 33 28.6 1.28 26 19.7 0.49 9 160.7 19.86 11 23.57 40 30.8 0.96 21 20.0 0.61 12 166.2 24.10 12 23.60 42 32.0 0.98 15 18.0 0.58 19 218.0 19.91 13 23.67 39 29.4 0.98 27 21.2 0.48 11 163.0 23.58 14 23.75 38 30.0 0.98 24 19.8 0.43 14 203.1 18.80 15 24.39 35 29.2 0.99 29 22.1 0.72 11 183.5 26.86 16 24.59 46 31.8 0.86 31 20.8 0.52 14 171.8 21.40 17 24.60 41 32.2 0.97 26 21.0 0.49 10 132.0 19.61 18 24.87 39 31.5 1.39 20 17.0 0.63 15 198.9 31.04 19 25.02 36 27.6 1.04 39 25.4 0.43 14 173.6 14.13 20 25.14 43 29.6 1.19 24 19.0 0.53 15 189.4 20.10 Ave 23.31 38 29.8 1.08 23 19.1 0.54 13 174.6 22.32 +/- 1.21 3 1.5 0.15 6 2.3 0.08 2 20.7 4.09 Min 21.00 33 27.0 0.86 13 15.3 0.43 9 132.0 14.13 Max 25.14 46 32.2 1.40 39 25.4 0.72 19 218.0 31.04 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 HN PHE 60 - HN ASN 65 5.37 6 0.22 1.00 + + * + + + # peak 324 # SUP 2.54 HN HIS 51 - HN PHE 60 # SUP 0.75 Upper HN ASN 65 - HD22 ASN 65 4.25 6 0.18 0.56 ++ ++ +* # peak 417 # SUP 5.44 Upper HN ASP- 62 - HN ASN 65 4.77 9 0.27 0.83 +++ + + *+ + + # peak 422 # SUP 2.94 Upper HB3 TYR 59 - HN ILE 61 4.58 16 0.51 0.80 ++++++ *+++ + +++++ # peak 461 # SUP 3.75 Upper HN ILE 61 - QD1 ILE 61 4.48 8 0.25 0.45 + +++* + ++ # peak 462 # SUP 6.34 HN ILE 61 - HG LEU 66 # SUP 0.78 Upper HB3 LYS+ 67 - HN HIS 69 4.82 18 0.45 0.67 ++ + +++++++*+++++++ # peak 492 # SUP 5.89 Upper HN HIS 75 - HB3 LYS+ 76 3.69 20 0.53 0.61 *+++++++++++++++++++ # peak 519 # SUP 5.33 HN HIS 75 - HB3 LYS+ 77 # SUP 4.29 Upper HG3 ARG+ 78 - HN LEU 79 4.26 16 0.59 0.98 * + +++++ +++++++++ # peak 582 # SUP 5.56 Upper HN LEU 79 - HG LEU 79 3.81 11 0.28 0.53 +*+++ + + + +++ # peak 585 # SUP 7.75 Upper HN LEU 50 - HB3 ARG+ 52 5.05 9 0.32 0.63 ++++ * ++++ # peak 602 # SUP 0.57 Upper HN HIS 69 - HN SER 72 5.50 18 0.57 1.02 +++++*++++++++++ + + # peak 632 # SUP 2.00 Upper HN ARG+ 58 - HG3 ARG+ 58 3.99 13 0.34 0.59 + +++++ + *++ ++ + # peak 651 # SUP 4.56 Upper HB3 ASP- 62 - HN SER 63 3.63 6 0.17 0.51 ++ +* + + # peak 679 # SUP 3.27 HB2 PHE 60 - HN SER 63 # SUP 0.75 Upper HN GLY 48 - HA1 GLY 49 4.42 6 0.16 0.47 +* + + + + # peak 694 # SUP 2.51 Upper QG2 ILE 61 - HN LEU 66 4.04 9 0.34 0.95 ++*+ ++ ++ + # peak 713 # SUP 1.98 Upper HN LEU 66 - HA LYS+ 67 4.10 8 0.27 0.45 * + + ++ ++ + # peak 716 # SUP 6.50 HN LEU 66 - HA THR 68 # SUP 1.93 HB3 SER 63 - HN LEU 66 # SUP 0.20 Upper HN LEU 66 - HG2 LYS+ 67 4.99 7 0.27 0.75 + ++++ + * # peak 725 # SUP 4.76 Upper HN ARG+ 52 - HN CYS 53 4.11 9 0.27 0.40 + + * ++ + +++ # peak 741 # SUP 3.61 Upper HN ARG+ 52 - HA TYR 59 4.75 17 0.79 1.11 + *+++ ++++++++++ ++ # peak 746 # SUP 0.75 Upper HN CYS 53 - HG2 ARG+ 78 4.25 19 0.51 0.83 +++++ +++++++++*++++ # peak 755 # SUP 2.73 HN CYS 53 - QB ALA 55 # SUP 1.70 Upper HA PRO 46 - HN GLY 49 5.17 9 0.26 0.46 + * + + ++++ + # peak 871 # SUP 2.07 Upper HB THR 64 - HD22 ASN 65 5.04 7 0.20 0.39 ++ +* ++ + # peak 1054 # SUP 3.21 HD22 ASN 65 - HB THR 68 # SUP 1.07 Upper HE ARG+ 58 - HB2 PHE 60 4.43 10 0.24 0.54 +++++ + ++ + * # peak 1172 # SUP 0.69 HB3 CYS 53 - HE ARG+ 58 # SUP 0.22 Upper HE ARG+ 58 - HN ASP- 62 4.94 20 0.64 1.14 +++++++++++++++++++* # peak 1334 # SUP 1.17 Upper HA LYS+ 80 - HD3 LYS+ 80 4.11 10 0.25 0.47 + +* ++ + + + + + # peak 218 # SUP 4.90 Upper HB3 SER 72 - HB3 LYS+ 73 3.08 20 0.53 0.74 +*++++++++++++++++++ # peak 638 # SUP 2.27 HA SER 72 - HB3 LYS+ 73 # SUP 3.38 HA ARG+ 71 - HB3 LYS+ 73 # SUP 0.61 HB3 SER 72 - HB3 LYS+ 76 # SUP 1.27 Upper HA LYS+ 67 - HD3 LYS+ 67 3.92 11 0.26 0.49 ++ + ++ ++ + +* + # peak 714 # SUP 5.12 Upper HD2 PRO 46 - HG LEU 50 4.16 11 0.40 0.98 +++ ++ + * +++ + # peak 956 # SUP 1.18 HD2 PRO 46 - HB2 ARG+ 52 # SUP 0.54 Upper QD2 LEU 66 - HB3 LYS+ 67 4.40 7 0.20 0.72 + ++ + + +* # peak 1167 # SUP 4.55 Upper HB2 ARG+ 52 - HG2 ARG+ 78 3.16 17 0.85 1.40 +++++++*++ ++ ++++ + # peak 1201 # SUP 2.04 HB2 ARG+ 52 - QB ALA 55 # SUP 1.54 Upper HA LEU 50 - QD1 LEU 50 3.59 6 0.20 0.45 + + + +*+ # peak 1266 # SUP 6.24 Upper HG LEU 45 - QD1 LEU 50 4.03 8 0.22 0.58 + + + +*++ + # peak 1341 # SUP 3.00 Upper HB3 LYS+ 67 - HB3 PHE 70 4.56 12 0.32 0.53 +*+ + ++++++ + + # peak 1507 # SUP 2.31 Upper HA PHE 70 - HZ PHE 70 5.04 20 0.91 1.04 ++*+++++++++++++++++ # peak 1516 # SUP 3.38 Upper HA GLU- 40 - HD3 ARG+ 78 3.96 7 0.28 0.71 + + + + * + + # peak 1540 # SUP 1.65 Upper HA PHE 60 - HB ILE 61 4.72 17 0.54 0.83 ++ + +++++++++++++* # peak 1577 # SUP 3.39 HA TYR 59 - HB ILE 61 # SUP 1.97 Upper HN ILE 61 - HG13 ILE 61 4.05 13 0.47 0.73 ++ +*+++++ +++ + # peak 1590 # SUP 8.13 Upper HN GLU- 40 - HB3 PHE 41 4.40 14 0.39 0.67 ++++ + +++++ + ++* # peak 1618 # SUP 1.73 HN GLU- 40 - HB2 PHE 41 # SUP 2.23 Upper HB3 ASP- 42 - HB2 LEU 45 4.96 8 0.26 0.56 *+ + ++ + ++ # peak 1705 # SUP 3.87 Upper HB3 LYS+ 77 - HG2 ARG+ 78 4.22 17 0.55 0.85 + + ++++++++++++* ++ # peak 1731 # SUP 3.53 Upper HG LEU 50 - HB3 TYR 59 4.85 9 0.26 0.89 + ++++ *+ + + # peak 1768 # SUP 2.98 HB2 ARG+ 52 - HB3 TYR 59 # SUP 2.06 Upper HD2 ARG+ 58 - HB3 TYR 59 3.30 6 0.30 0.90 + + * ++ + # peak 1773 # SUP 5.73 HB3 TYR 59 - HB3 ASP- 62 # SUP 2.31 HB3 TYR 59 - HB2 PHE 60 # SUP 6.52 Upper HN PHE 60 - HB3 ASN 65 3.80 19 0.48 0.75 ++++++++++++++ ++++* # peak 1787 # SUP 3.10 Upper QD TYR 59 - HB3 ASP- 62 3.68 6 0.16 0.63 + ++ +* + # peak 88 # SUP 2.35 HD2 ARG+ 58 - QD TYR 59 # SUP 6.17 QD TYR 59 - HB2 PHE 60 # SUP 4.32 HB2 CYS 53 - QD TYR 59 # SUP 1.61 Upper HB3 TYR 59 - QD PHE 60 3.97 11 0.32 0.65 + +*++ +++ ++ + # peak 109 # SUP 6.17 QD PHE 60 - HB2 HIS 69 # SUP 1.41 Upper HG LEU 66 - QD PHE 70 4.47 7 0.21 0.71 ++ * ++ + + # peak 139 # SUP 2.80 Upper QE PHE 60 - HB2 HIS 69 4.67 9 0.32 0.87 + + * + ++ ++ + # peak 154 # SUP 1.86 HB3 TYR 59 - QE PHE 60 # SUP 7.21 Upper HN LEU 66 - QE PHE 70 4.25 17 0.52 0.80 ++++++++ +++* +++ ++ # peak 166 # SUP 2.95 Upper QD TYR 59 - HZ PHE 70 4.92 10 0.27 0.70 + + ++++ ++ *+ # peak 175 # SUP 1.45 Upper HB3 LYS+ 67 - HZ PHE 70 5.35 17 0.56 1.39 ++++++++ ++ + +++*++ # peak 184 # SUP 1.92 Angle PSI PHE 41 114.00 136.00 9 4.93 11.20 + ++ +++ *++ Angle PHI ASP- 42 231.00 279.00 7 3.44 7.95 + + + + + +* Angle PSI HIS 51 112.00 150.00 15 9.10 20.10 ++++ +++++ ++ + ++ * Angle PHI TYR 59 206.00 254.00 10 5.11 11.41 +++*+++ + ++ Angle PSI PHE 60 142.00 176.00 20 22.04 31.04 +++++++++++++++++*++ Angle PHI THR 64 280.00 300.00 10 6.69 16.25 +* ++ + + ++ + + Angle PSI THR 64 309.00 329.00 14 9.77 20.03 ++ + ++ +++++*+ ++ Angle PHI ASN 65 287.00 307.00 7 3.98 10.78 ++ ++ + + * Angle PSI ASN 65 309.00 335.00 8 4.69 12.97 + + ++*+ + + Angle PHI LEU 66 285.00 305.00 11 6.74 18.64 ++ *++ ++ ++ + + Angle PHI LYS+ 67 285.00 305.00 9 4.35 13.96 + + + ++* +++ Angle PHI HIS 69 285.00 305.00 20 15.20 19.50 +*++++++++++++++++++ Angle PSI HIS 69 311.00 331.00 10 5.25 9.60 + + + + +* +++ + Angle PHI ASP- 74 285.00 305.00 9 5.09 11.08 ++ +++ + + *+ Angle PSI LYS+ 76 310.00 330.00 20 9.16 15.71 ++++++++++++++*+++++ Angle PSI LYS+ 77 308.00 328.00 10 4.63 10.11 + +* + + ++ ++ + Angle PHI ARG+ 78 287.00 307.00 8 3.67 8.80 +*+ + + + + + Angle PSI LEU 79 310.00 330.00 12 4.69 8.31 +++ +++ + +*++ + Angle PHI LYS+ 80 286.00 306.00 6 4.13 8.31 ++ + + *+ 50 violated distance constraints. 19 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 1.04 +/- 0.19 A (0.75..1.39 A) Average heavy atom RMSD to mean : 1.57 +/- 0.17 A (1.24..1.90 A)