Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 7.62 27 8.7 2.13 1 5.9 0.23 4 80.0 10.04 2 7.88 16 7.1 2.13 2 7.1 0.30 6 91.0 11.96 3 8.06 26 8.5 2.07 1 7.5 0.24 4 95.8 9.80 4 8.14 26 8.7 2.12 3 7.4 0.36 3 76.1 6.26 5 8.36 26 8.2 2.14 4 7.7 0.31 7 84.1 12.92 6 8.37 23 8.3 2.11 4 7.7 0.29 6 101.0 11.48 7 8.46 31 10.2 2.13 3 7.4 0.23 3 83.2 9.43 8 8.51 27 9.4 2.13 4 7.0 0.29 6 93.4 10.55 9 8.65 25 8.9 2.11 2 6.8 0.36 9 112.4 12.74 10 8.67 25 8.3 2.08 4 8.4 0.29 9 116.3 10.33 11 8.69 21 8.6 2.11 7 8.2 0.37 7 83.2 10.84 12 8.79 25 9.3 2.12 5 8.0 0.25 3 83.3 11.60 13 8.89 37 10.7 2.14 6 8.0 0.32 4 82.8 10.54 14 9.11 27 9.7 2.09 2 8.3 0.30 9 106.4 9.37 15 9.13 30 9.7 2.09 2 7.7 0.31 14 147.7 14.69 16 9.15 27 9.0 2.10 5 8.7 0.32 7 98.8 14.62 17 9.17 28 9.2 2.09 5 8.8 0.34 7 92.0 10.01 18 9.18 27 9.2 2.09 3 8.4 0.35 10 123.0 10.19 19 9.19 23 8.8 2.11 4 8.5 0.30 8 115.3 12.54 20 9.21 30 9.8 2.11 6 8.9 0.33 6 91.2 10.09 Ave 8.66 26 9.0 2.11 4 7.8 0.30 7 97.9 11.00 +/- 0.47 4 0.8 0.02 2 0.7 0.04 3 17.4 1.88 Min 7.62 16 7.1 2.07 1 5.9 0.23 3 76.1 6.26 Max 9.21 37 10.7 2.14 7 8.9 0.37 14 147.7 14.69 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 - HG3 ARG+ 71 5.02 7 0.09 0.38 +* + + +++ # peak 247 # SUP 3.97 Upper HN PHE 60 - HB ILE 61 5.40 7 0.09 0.31 +*+ + + + + # peak 325 # SUP 5.07 HG3 PRO 46 - HN PHE 60 # SUP 1.02 Upper HN LEU 54 - HG3 ARG+ 71 4.82 18 0.21 0.47 + +++++++ ++++++++*+ # peak 393 # SUP 1.38 Upper HB3 TYR 59 - HN ILE 61 5.43 18 0.14 0.24 ++++++++++ ++++++ +* # peak 461 # SUP 4.19 Upper QD2 LEU 54 - HN ALA 57 5.48 17 0.18 0.35 ++++++*++++ ++ ++++ # peak 476 # SUP 0.99 Upper HN HIS 69 - HB3 PHE 70 5.22 7 0.08 0.31 + ++ + *+ + # peak 491 # SUP 4.74 Upper HG3 ARG+ 78 - HN LYS+ 80 5.50 8 0.09 0.25 + *++ + ++ + # peak 551 # SUP 3.19 Upper HG2 LYS+ 77 - HN LEU 79 4.38 14 0.15 0.29 ++ + * ++++++ ++++ # peak 578 # SUP 3.31 Upper HB2 SER 72 - HN LYS+ 76 5.50 16 0.22 0.47 +++++++ + +++++*++ # peak 619 # SUP 1.93 Upper HB3 ASP- 62 - HN SER 63 4.09 6 0.08 0.15 + + + * + + # peak 679 # SUP 2.61 HB2 PHE 60 - HN SER 63 # SUP 1.88 Upper HN LEU 66 - HA LYS+ 67 4.70 20 0.32 0.51 +++++++++++++++++*++ # peak 716 # SUP 6.41 Upper HN LEU 66 - HG2 LYS+ 67 5.50 8 0.09 0.25 + + + + +*+ + # peak 725 # SUP 4.81 Upper HN ARG+ 52 - HN CYS 53 4.24 18 0.14 0.22 +++++++ +++++ +*++++ # peak 741 # SUP 3.61 Upper HB3 PHE 41 - HN ARG+ 52 5.44 6 0.08 0.25 + + + * + + # peak 745 # SUP 1.72 HB2 PHE 41 - HN ARG+ 52 # SUP 0.75 HN ARG+ 52 - HB2 PHE 60 # SUP 1.47 Upper HN ARG+ 52 - HA TYR 59 5.30 20 0.36 0.68 ++++++++++++++++++*+ # peak 746 # SUP 0.75 Upper HN CYS 53 - QB ALA 55 4.81 16 0.18 0.31 ++ ++*++++ ++++ +++ # peak 755 # SUP 1.42 HN CYS 53 - HG2 ARG+ 78 # SUP 2.19 Upper HB THR 64 - HD22 ASN 65 3.82 8 0.14 0.52 * + ++ ++ + + # peak 1054 # SUP 3.84 Upper HE ARG+ 58 - HB2 PHE 60 5.50 6 0.07 0.23 ++ + + +* # peak 1171 # SUP 1.15 Upper HA GLU- 40 - HG3 ARG+ 78 3.59 6 0.08 0.44 + + * + ++ # peak 277 # SUP 3.19 Upper HB3 LEU 54 - HD3 ARG+ 71 2.77 10 0.12 0.21 + + * + +++ +++ # peak 477 # SUP 2.14 HB2 LEU 54 - HD3 ARG+ 71 # SUP 2.00 Upper HB3 SER 72 - HB3 LYS+ 73 2.95 20 0.56 0.75 +++++++++++*++++++++ # peak 638 # SUP 2.77 HA ARG+ 71 - HB3 LYS+ 73 # SUP 1.11 HA SER 72 - HB3 LYS+ 73 # SUP 3.91 Upper QG2 THR 64 - HA THR 68 4.08 7 0.10 0.31 ++ ++ + * + # peak 857 # SUP 1.12 Upper HA LEU 66 - HB3 LYS+ 67 3.44 20 2.11 2.14 ++++++++++++*+++++++ # peak 944 # SUP 5.80 Upper HA ARG+ 52 - HG2 ARG+ 78 5.33 17 0.20 0.44 ++++++++++ +++ ++*+ # peak 1210 # SUP 1.93 Upper HA PHE 70 - HG3 ARG+ 71 5.50 6 0.06 0.17 +++ + + * # peak 1504 # SUP 4.12 Upper HN PHE 60 - HB3 ASN 65 5.50 17 0.18 0.40 +++ +++++ +*+++ ++++ # peak 1787 # SUP 0.91 Upper QE PHE 60 - HG LEU 66 5.05 12 0.19 0.59 + ++ ++*+ +++ ++ # peak 157 # SUP 2.13 QE PHE 60 - QD1 ILE 61 # SUP 3.62 Upper HN LEU 66 - QE PHE 70 4.77 17 0.22 0.51 + + ++++*++++++++++ # peak 166 # SUP 3.04 Upper HA LYS+ 67 - QE PHE 70 3.82 8 0.09 0.26 + + + *+++ + # peak 170 # SUP 5.14 Upper HB2 PHE 60 - QE PHE 70 4.26 6 0.08 0.25 * ++ + + + # peak 171 # SUP 0.75 HB3 PHE 60 - QE PHE 70 # SUP 0.62 Upper QD TYR 59 - HZ PHE 70 5.50 12 0.17 0.56 *+++ +++ + ++ ++ # peak 175 # SUP 0.99 Angle PSI PHE 60 142.00 176.00 14 6.82 10.84 +++ ++ +* +++++++ Angle PSI THR 64 309.00 329.00 14 7.36 14.69 + ++ ++++ +*+++++ Angle PHI ASN 65 287.00 307.00 10 4.77 10.93 + + +* + + ++ ++ Angle PSI LYS+ 67 317.00 337.00 9 4.54 10.55 ++ *++ + ++ + Angle PSI THR 68 309.00 329.00 12 5.33 10.19 + ++ ++++ +++ +* Angle PSI PHE 70 329.00 5.00 19 8.95 11.90 +++ ++++++++++*+++++ Angle PSI HIS 75 304.00 324.00 6 3.25 7.89 + ++ + *+ Angle PHI LYS+ 76 285.00 305.00 15 6.78 12.54 + + +++++ ++++++*+ Angle PSI LEU 79 310.00 330.00 7 4.78 8.60 ++ + + +* + 31 violated distance constraints. 9 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 1.01 +/- 0.23 A (0.71..1.43 A) Average heavy atom RMSD to mean : 1.59 +/- 0.26 A (1.28..2.09 A)