Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 9.77 45 13.6 0.67 9 11.0 0.34 12 191.6 15.68 2 10.50 48 14.7 0.66 11 11.6 0.50 16 172.2 20.28 3 10.53 47 15.6 0.93 7 11.5 0.29 15 165.4 16.36 4 10.70 50 14.4 0.68 11 11.8 0.49 13 187.1 19.65 5 11.01 55 16.9 0.89 14 13.7 0.29 10 130.7 16.67 6 11.07 50 15.9 1.04 9 12.4 0.33 16 166.9 13.90 7 11.40 49 16.1 1.03 10 12.9 0.38 11 148.5 14.01 8 11.53 49 16.8 0.98 10 12.3 0.29 14 170.8 14.74 9 11.71 54 17.6 0.84 13 13.9 0.29 11 133.3 14.39 10 11.89 47 15.2 1.00 10 14.0 0.40 15 164.0 17.79 11 11.89 47 17.0 1.24 7 11.6 0.28 14 164.0 13.93 12 12.11 53 16.8 0.90 12 13.5 0.31 13 158.5 15.01 13 12.26 51 18.0 0.76 10 13.7 0.31 12 162.6 14.15 14 12.41 50 17.3 0.78 10 14.2 0.44 12 146.4 14.09 15 12.63 55 17.9 0.82 12 13.7 0.28 15 187.0 14.32 16 12.75 50 16.5 0.67 16 13.4 0.50 13 166.7 17.74 17 12.78 49 15.0 0.67 19 15.7 0.51 13 194.0 19.43 18 12.83 53 17.2 0.70 17 15.8 0.41 14 166.9 18.58 19 12.89 54 18.3 0.80 15 13.8 0.40 14 149.7 11.80 20 12.93 55 17.2 0.84 7 13.6 0.42 15 204.3 24.99 Ave 11.78 51 16.4 0.84 11 13.2 0.37 13 166.5 16.38 +/- 0.92 3 1.3 0.15 3 1.3 0.08 2 19.0 3.00 Min 9.77 45 13.6 0.66 7 11.0 0.28 10 130.7 11.80 Max 12.93 55 18.3 1.24 19 15.8 0.51 16 204.3 24.99 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 60 - HN ASN 65 5.06 18 0.67 1.04 +++++*+++++++++ ++ + # peak 324 # SUP 2.18 HN HIS 51 - HN PHE 60 # SUP 0.24 Upper HN PHE 60 - HB ILE 61 5.05 14 0.25 0.76 ++++++++ + + *+ + + # peak 325 # SUP 5.38 HG3 PRO 46 - HN PHE 60 # SUP 1.05 Upper HN LEU 54 - HG3 ARG+ 71 4.51 16 0.21 0.41 +++ +*+++ + +++++++ # peak 393 # SUP 1.39 Upper HN ILE 61 - HG13 ILE 61 4.50 10 0.08 0.19 + + +++ + +*++ # peak 456 # SUP 7.84 Upper HN ILE 61 - HG12 ILE 61 4.79 10 0.16 0.41 + ++ ++ + ++ *+ # peak 460 # SUP 8.34 Upper HB3 TYR 59 - HN ILE 61 5.07 20 0.33 0.58 +++++++++++++++++*++ # peak 461 # SUP 4.26 Upper QD2 LEU 54 - HN ALA 57 5.12 16 0.32 0.50 ++ + +++++++*+++ ++ # peak 476 # SUP 0.99 Upper HN HIS 69 - HB3 PHE 70 4.88 14 0.20 0.39 + +++++++++ *+ ++ # peak 491 # SUP 5.06 Upper QD1 LEU 66 - HN HIS 69 5.50 8 0.11 0.36 + + +++ * ++ # peak 494 # SUP 3.78 Upper HN ASP- 42 - QD2 LEU 50 5.50 9 0.14 0.45 + ++ + *+++ + # peak 507 # SUP 1.79 Upper HN HIS 75 - HB3 LYS+ 76 3.85 20 0.22 0.47 +++++++++++++++++*++ # peak 519 # SUP 5.56 HN HIS 75 - HB3 LYS+ 77 # SUP 3.58 HB3 LYS+ 67 - HN HIS 75 # SUP 1.83 Upper HG3 ARG+ 78 - HN LYS+ 80 5.35 12 0.15 0.50 +++ *++++ + + ++ # peak 551 # SUP 3.33 Upper HG2 LYS+ 77 - HN LEU 79 4.09 20 0.31 0.44 *+++++++++++++++++++ # peak 578 # SUP 3.16 Upper HG3 ARG+ 78 - HN LEU 79 4.74 15 0.27 0.48 +*+ ++ +++++++ +++ # peak 582 # SUP 6.86 Upper HN LEU 50 - HB3 ARG+ 52 5.50 13 0.21 0.66 ++ ++ +++ +* + + ++ # peak 602 # SUP 0.57 Upper HN LEU 50 - HE ARG+ 52 5.50 7 0.08 0.41 + + *+++ + # peak 604 # SUP 0.57 Upper HB3 SER 72 - HN LYS+ 76 5.35 18 0.24 0.62 +++++++++++++ ++++* # peak 616 # SUP 2.43 HA ARG+ 71 - HN LYS+ 76 # SUP 1.06 Upper HN HIS 69 - HN SER 72 5.29 18 0.39 0.77 +++++ ++*++++++++++ # peak 632 # SUP 1.47 Upper HB3 ASP- 62 - HN SER 63 3.83 13 0.16 0.46 +++++++ ++ + +* + # peak 679 # SUP 2.61 HB2 PHE 60 - HN SER 63 # SUP 1.04 Upper HN ARG+ 52 - HG LEU 66 4.44 16 0.25 0.59 +++ ++++ +*++++++ + # peak 737 # SUP 1.99 QD1 LEU 50 - HN ARG+ 52 # SUP 1.60 Upper HN ARG+ 52 - HN CYS 53 3.97 20 0.43 0.51 +++++++++++++++*++++ # peak 741 # SUP 3.61 Upper HB3 PHE 41 - HN ARG+ 52 5.09 14 0.15 0.32 ++++ + ++ *+++ +++ # peak 745 # SUP 0.75 HB2 PHE 41 - HN ARG+ 52 # SUP 1.56 HN ARG+ 52 - HB2 PHE 60 # SUP 1.35 Upper HN ARG+ 52 - HA TYR 59 4.96 17 0.34 0.67 ++++++++++++++*+ + # peak 746 # SUP 0.75 Upper HN CYS 53 - HG2 ARG+ 78 4.50 20 0.46 0.84 +++++++++++++++++++* # peak 755 # SUP 2.19 HN CYS 53 - QB ALA 55 # SUP 1.42 Upper HN LEU 45 - HD2 PRO 46 4.77 7 0.05 0.15 + ++ + + * + # peak 786 # SUP 3.58 Upper HA PRO 43 - HN LEU 45 5.02 6 0.11 0.74 + + + * + + # peak 789 # SUP 1.89 Upper HG LEU 54 - HN ALA 55 4.72 11 0.14 0.52 + + + + ++*+++ + # peak 799 # SUP 5.58 Upper HN ASP- 44 - HG LEU 45 5.07 6 0.07 0.32 ++ +* ++ # peak 844 # SUP 3.65 Upper HA PRO 46 - HN GLY 49 5.50 6 0.10 0.60 + +* +++ # peak 871 # SUP 2.07 Upper HA TYR 59 - HN ASP- 62 5.25 12 0.15 0.59 + + ++++ + +*+++ # peak 887 # SUP 2.56 Upper QD PHE 60 - HN ASP- 62 5.25 8 0.08 0.30 + + + ++ +*+ # peak 888 # SUP 5.70 Upper QG2 THR 64 - HA THR 68 3.37 16 0.17 0.35 + ++ + +++++++++ *++ # peak 19 # SUP 1.63 QG2 THR 64 - HA LYS+ 67 # SUP 1.13 HB3 SER 63 - QG2 THR 64 # SUP 0.83 Upper HA LYS+ 80 - HD3 LYS+ 80 3.87 13 0.26 0.67 + +++ + ++++++*+ # peak 218 # SUP 5.31 Upper HB3 LEU 54 - HD3 ARG+ 71 2.46 20 0.43 0.61 +++++++++++*++++++++ # peak 477 # SUP 2.22 HB2 LEU 54 - HD3 ARG+ 71 # SUP 1.95 Upper HD3 LYS+ 76 - HD2 LYS+ 77 3.98 7 0.09 0.39 +++ * + ++ # peak 715 # SUP 2.70 HD2 LYS+ 77 - HD3 LYS+ 80 # SUP 0.20 HG3 LYS+ 76 - HD2 LYS+ 77 # SUP 2.82 Upper HA GLU- 40 - HD3 LYS+ 80 3.34 9 0.13 0.30 ++ + + ++ +*+ # peak 727 # SUP 1.98 Upper HG LEU 45 - HB2 TYR 59 4.50 7 0.11 0.50 + ++ + +*+ # peak 822 # SUP 1.44 HG LEU 45 - HD2 ARG+ 52 # SUP 0.28 Upper QG2 THR 64 - HA THR 68 3.62 16 0.19 0.34 ++++ + +++++ ++*+++ # peak 857 # SUP 1.63 Upper QD1 LEU 54 - HG3 ARG+ 71 4.47 9 0.14 0.51 ++ + + +++ *+ # peak 877 # SUP 1.31 Upper HA LEU 66 - HB3 LYS+ 67 4.82 20 0.69 0.80 ++++++++++++++++++*+ # peak 944 # SUP 0.02 HA LEU 66 - HG3 ARG+ 71 # SUP 0.02 Upper HD3 PRO 46 - HB2 ARG+ 52 5.08 12 0.18 0.46 ++ + ++++ + * +++ # peak 955 # SUP 0.73 HD3 PRO 46 - HG LEU 50 # SUP 0.51 Upper HD2 PRO 46 - HB2 ARG+ 52 4.93 7 0.11 0.47 + + ++ * + + # peak 956 # SUP 0.72 HD2 PRO 46 - HG LEU 50 # SUP 0.51 Upper HB2 ARG+ 52 - HG2 ARG+ 78 5.16 15 0.17 0.42 +++++ +++*++ ++ + + # peak 1201 # SUP 1.99 HB2 ARG+ 52 - QB ALA 55 # SUP 0.56 Upper HA ARG+ 52 - HG2 ARG+ 78 4.74 14 0.28 0.76 ++ ++*++ +++ ++ + + # peak 1210 # SUP 2.00 HA ARG+ 52 - QB ALA 55 # SUP 0.56 Upper HA LEU 50 - QD1 LEU 50 3.83 6 0.08 0.28 + + * +++ # peak 1266 # SUP 6.26 Upper HG LEU 45 - QD1 LEU 50 4.85 13 0.19 0.53 + ++++++ ++ +* ++ # peak 1341 # SUP 3.75 Upper HB3 HIS 69 - HA PHE 70 5.50 20 0.19 0.23 ++++++++++++*+++++++ # peak 1505 # SUP 5.24 Upper HB3 ASP- 42 - HB2 LEU 45 5.50 11 0.10 0.27 ++ *++++ +++ + # peak 1705 # SUP 3.87 Upper HB2 ARG+ 52 - HB3 TYR 59 5.50 12 0.17 0.60 + + ++++*+ + ++ + # peak 1768 # SUP 1.92 HG LEU 50 - HB3 TYR 59 # SUP 0.90 Upper HA LEU 45 - HB2 TYR 59 5.50 8 0.11 0.46 + *+++++ + # peak 1779 # SUP 2.76 Upper QD PHE 60 - HB3 ASN 65 5.50 10 0.12 0.37 * +++ ++++ ++ # peak 1790 # SUP 3.02 Upper HB3 PHE 41 - HB3 ASP- 42 5.50 6 0.07 0.40 + + + + * + # peak 1836 # SUP 3.31 HB2 PHE 41 - HB3 ASP- 42 # SUP 3.74 Upper QD TYR 59 - HB2 PHE 60 3.75 10 0.11 0.27 + *+ +++ ++ + + # peak 88 # SUP 6.05 HD2 ARG+ 58 - QD TYR 59 # SUP 6.04 QD TYR 59 - HB3 ASP- 62 # SUP 0.75 Upper HB2 ARG+ 52 - QD TYR 59 4.44 7 0.09 0.51 + ++ ++ + * # peak 90 # SUP 4.61 HG LEU 50 - QD TYR 59 # SUP 2.80 Upper HB3 TYR 59 - QD PHE 60 4.05 7 0.07 0.17 ++ *+ + + + # peak 109 # SUP 7.14 QD PHE 60 - HB2 HIS 69 # SUP 1.36 Upper QE PHE 60 - HG LEU 66 4.59 17 0.47 1.00 +++ +++++*+++++ + ++ # peak 157 # SUP 2.11 QE PHE 60 - QD1 ILE 61 # SUP 3.55 Upper HN LEU 66 - QE PHE 70 4.34 19 0.40 0.63 +++++++++++++++++*+ # peak 166 # SUP 3.04 Upper HA LYS+ 67 - QE PHE 70 3.47 6 0.14 0.59 + + +*++ # peak 170 # SUP 5.50 Upper HB2 PHE 60 - QE PHE 70 3.88 20 0.45 0.69 ++++++*+++++++++++++ # peak 171 # SUP 0.75 HB3 PHE 60 - QE PHE 70 # SUP 0.60 Upper QD TYR 59 - HZ PHE 70 5.02 16 0.32 0.84 ++++++++*++ + +++ + # peak 175 # SUP 0.83 Upper HZ PHE 60 - HB2 HIS 69 5.50 15 0.21 0.40 +++*++++ + + +++++ # peak 188 # SUP 1.12 HB3 TYR 59 - HZ PHE 60 # SUP 5.61 Angle PSI PHE 41 114.00 136.00 10 5.41 8.85 ++ +* + + + ++ + Angle PSI LEU 54 313.00 343.00 8 3.65 9.44 + ++ + + *+ + Angle PSI PHE 60 142.00 176.00 20 12.05 17.74 +++++++++++++++*++++ Angle PHI THR 64 280.00 300.00 9 5.22 15.38 +++ + + ++ *+ Angle PSI THR 64 309.00 329.00 19 12.64 20.28 +*+++++++++++++ ++++ Angle PHI ASN 65 287.00 307.00 15 7.44 13.23 +++*+ +++++ ++ + ++ Angle PHI LEU 66 285.00 305.00 10 4.82 9.20 ++ + + ++++* + Angle PSI THR 68 309.00 329.00 20 12.43 17.79 +++++++++*++++++++++ Angle PSI PHE 70 329.00 5.00 20 9.42 18.58 +++++++++++++++++*++ Angle PSI LYS+ 73 314.00 334.00 9 4.87 10.38 + ++ + ++ *+ + Angle PSI HIS 75 304.00 324.00 16 7.44 14.01 +++ +++ ++*+++++ ++ Angle PHI LYS+ 76 285.00 305.00 20 10.45 15.21 ++++++++++++++++*+++ Angle PHI ARG+ 78 287.00 307.00 6 3.99 9.70 ++ + + + * Angle PSI ARG+ 78 312.00 332.00 12 5.02 9.72 ++ + + *++ ++ +++ Angle PSI LEU 79 310.00 330.00 19 10.17 24.99 ++++++++++++++++ ++* Angle PHI LYS+ 80 286.00 306.00 18 8.10 20.28 ++++ +++++++++++ ++* 61 violated distance constraints. 16 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 1.13 +/- 0.25 A (0.70..1.80 A) Average heavy atom RMSD to mean : 1.68 +/- 0.29 A (1.18..2.51 A)