Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 22.51 37 27.5 1.37 22 18.7 0.52 21 212.4 19.85 2 23.84 34 28.6 1.39 25 20.2 0.41 16 206.7 19.20 3 24.88 47 31.7 1.35 26 22.7 0.52 22 255.1 17.29 4 24.97 35 28.3 1.23 21 18.7 0.35 23 298.3 18.04 5 25.04 43 32.2 1.19 21 20.2 0.44 18 216.9 19.49 6 25.10 41 30.1 1.09 23 18.9 0.48 18 217.7 18.83 7 25.16 36 30.0 1.54 21 20.7 0.47 18 219.4 19.57 8 25.20 38 30.0 1.21 29 21.8 0.42 19 210.5 15.24 9 25.36 41 31.6 1.15 29 21.9 0.50 19 208.1 20.41 10 25.39 34 28.4 1.14 29 22.7 0.45 20 263.0 21.76 11 25.72 38 30.5 1.30 33 22.8 0.45 16 210.6 18.11 12 25.81 43 31.3 1.13 38 23.9 0.47 13 164.9 12.85 13 26.31 39 31.5 1.30 27 19.4 0.56 14 178.2 20.56 14 26.36 34 29.1 1.15 28 22.1 0.64 17 236.0 18.62 15 26.69 42 32.7 1.16 32 22.6 0.44 14 185.8 16.81 16 26.89 45 33.3 1.32 18 21.9 0.45 19 257.7 17.85 17 26.99 35 31.8 1.17 25 20.4 0.45 25 290.8 22.14 18 27.10 40 31.1 1.39 32 23.7 0.56 21 271.2 17.58 19 28.07 43 32.1 1.10 27 21.9 0.38 16 239.7 17.00 20 28.07 41 30.5 1.50 24 21.4 0.45 21 248.9 21.09 Ave 25.77 39 30.6 1.26 27 21.3 0.47 19 229.6 18.61 +/- 1.31 4 1.6 0.13 5 1.6 0.07 3 35.0 2.16 Min 22.51 34 27.5 1.09 18 18.7 0.35 13 164.9 12.85 Max 28.07 47 33.3 1.54 38 23.9 0.64 25 298.3 22.14 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 HB2 SER 72 - HN ASP- 74 4.64 6 0.18 0.45 + + * + + + # peak 321 # SUP 3.92 Upper HN PHE 60 - HN ASN 65 4.84 15 0.59 1.32 +*++++ ++++++++ + # peak 324 # SUP 0.02 HN HIS 51 - HN PHE 60 # SUP 0.02 Upper HN PHE 60 - HB ILE 61 4.83 14 0.39 0.80 ++ +++ + ++++++ *+ # peak 325 # SUP 5.67 HG3 PRO 46 - HN PHE 60 # SUP 0.93 Upper HN ILE 61 - HG13 ILE 61 4.30 9 0.27 0.38 +++ ++ + +*+ # peak 456 # SUP 8.06 Upper HB3 TYR 59 - HN ILE 61 4.85 18 0.59 0.87 +++++++ ++++ +*+++++ # peak 461 # SUP 4.20 Upper QD2 LEU 54 - HN ALA 57 4.90 14 0.43 1.04 + ++++ + ++ + ++++* # peak 476 # SUP 0.99 Upper HN HIS 69 - HZ PHE 70 5.24 16 0.58 1.10 +++ ++ ++ +++++++*+ # peak 495 # SUP 3.36 Upper HN HIS 75 - HB3 LYS+ 76 3.68 19 0.49 0.75 +++++++++ +*++++++++ # peak 519 # SUP 4.98 HN HIS 75 - HB3 LYS+ 77 # SUP 3.40 HB3 LYS+ 67 - HN HIS 75 # SUP 2.03 Upper HG3 ARG+ 78 - HN LYS+ 80 5.11 10 0.28 0.71 + + + + + *+ + + + # peak 551 # SUP 3.21 Upper HG2 LYS+ 77 - HN LEU 79 3.91 19 0.49 0.77 +++++++++ ++*+++++++ # peak 578 # SUP 2.50 Upper HG3 ARG+ 78 - HN LEU 79 4.53 10 0.33 0.70 ++ + ++ *++ + + # peak 582 # SUP 6.86 Upper HN LEU 50 - HB3 ARG+ 52 5.29 10 0.30 0.82 + +++ + +++ * + # peak 602 # SUP 0.57 Upper HB3 SER 72 - HN LYS+ 76 5.11 10 0.30 0.77 +++++ ++* + + # peak 616 # SUP 2.71 HA ARG+ 71 - HN LYS+ 76 # SUP 1.09 Upper HB2 SER 72 - HN LYS+ 76 5.46 7 0.20 0.61 * +++ + + + # peak 619 # SUP 3.11 Upper HN HIS 69 - HN SER 72 5.06 17 0.51 0.92 ++++++++++* + ++++ + # peak 632 # SUP 1.70 Upper HN ARG+ 58 - HG3 ARG+ 58 3.95 6 0.18 0.46 + +++ * + # peak 651 # SUP 3.61 Upper HB2 CYS 56 - HN ARG+ 58 4.60 6 0.17 0.91 + + + + + * # peak 656 # SUP 2.21 HN ARG+ 58 - HB2 PHE 60 # SUP 5.14 Upper HB THR 64 - HN LEU 66 5.00 9 0.23 0.50 +++ ++ + + + * # peak 724 # SUP 2.28 HN LEU 66 - HB THR 68 # SUP 2.12 Upper HN ARG+ 52 - HG LEU 66 4.25 13 0.37 0.69 ++ +*++ +++ + +++ # peak 737 # SUP 1.94 QD1 LEU 50 - HN ARG+ 52 # SUP 1.60 Upper HN ARG+ 52 - HN CYS 53 3.79 20 0.61 0.70 +++++++++++++++++*++ # peak 741 # SUP 3.61 Upper HN ARG+ 52 - HA TYR 59 4.74 18 0.54 0.87 ++++++ ++++++++* +++ # peak 746 # SUP 0.75 Upper HN CYS 53 - QB ALA 55 4.30 16 0.50 1.06 + +++ ++++++ *+++++ # peak 755 # SUP 2.68 HN CYS 53 - HG2 ARG+ 78 # SUP 1.93 Upper HG LEU 54 - HN ALA 55 4.51 7 0.24 1.01 ++ + + + *+ # peak 799 # SUP 5.55 Upper HN TYR 59 - HB2 PHE 60 5.07 20 0.92 1.36 +*++++++++++++++++++ # peak 821 # SUP 7.90 Upper HA TYR 59 - HN ASP- 62 5.02 12 0.33 0.90 +++ * + ++++ +++ # peak 887 # SUP 3.53 Upper QG2 THR 64 - HA THR 68 3.05 12 0.35 0.63 ++ ++ +* + + +++ + # peak 19 # SUP 1.58 QG2 THR 64 - HA LYS+ 67 # SUP 1.14 Upper HA LYS+ 80 - HE3 LYS+ 80 3.62 8 0.21 0.66 + +++ + + + * # peak 216 # SUP 4.93 Upper HA LYS+ 80 - HD3 LYS+ 80 3.51 12 0.47 1.09 + + +*++ + + +++ + # peak 218 # SUP 5.40 Upper HA LEU 66 - HG LEU 66 3.91 9 0.18 0.35 + ++ ++ + *++ # peak 241 # SUP 3.61 Upper HA GLU- 40 - HD3 LYS+ 80 3.02 7 0.27 1.12 ++ + + ++ * # peak 727 # SUP 1.50 Upper HG3 LYS+ 73 - HE3 LYS+ 73 3.14 10 0.22 0.41 +++ + *+ + + ++ # peak 838 # SUP 4.39 Upper HG2 LYS+ 73 - HE3 LYS+ 73 3.13 7 0.15 0.50 + + + + ++ * # peak 843 # SUP 4.06 Upper HA LEU 54 - QD1 LEU 54 3.26 7 0.22 0.56 + + + +*+ + # peak 848 # SUP 4.63 QD1 LEU 54 - HA ALA 55 # SUP 2.57 Upper QD1 LEU 54 - HG3 ARG+ 71 4.05 8 0.31 0.72 + +* + ++++ # peak 877 # SUP 1.30 Upper QG2 ILE 61 - HA LEU 66 4.46 12 0.32 0.71 ++ + ++ +*++ +++ # peak 945 # SUP 1.46 Upper HD3 PRO 46 - HB2 ARG+ 52 4.60 8 0.29 0.90 + ++ + * ++ + # peak 955 # SUP 0.71 HD3 PRO 46 - HG LEU 50 # SUP 0.76 Upper HB3 LEU 54 - HD3 ARG+ 71 2.40 13 0.40 0.76 + +++++ *+ ++ + ++ # peak 1135 # SUP 1.85 HB2 LEU 54 - HD3 ARG+ 71 # SUP 2.16 Upper HB2 ARG+ 52 - QB ALA 55 4.68 9 0.23 0.64 ++++ + * ++ + # peak 1201 # SUP 2.76 HB2 ARG+ 52 - HG2 ARG+ 78 # SUP 1.78 HB2 ARG+ 52 - HB2 LEU 79 # SUP 0.12 Upper HA ARG+ 52 - HG2 ARG+ 78 4.29 13 0.50 1.28 + ++++ ++++ + ++ * # peak 1210 # SUP 1.56 HA ARG+ 52 - QB ALA 55 # SUP 1.42 Upper HG LEU 45 - QD1 LEU 50 4.39 7 0.24 0.66 + + +* + + + # peak 1341 # SUP 3.75 Upper HA TYR 59 - HB2 PHE 60 4.03 10 0.28 0.56 + +++ + *+ + + + # peak 1400 # SUP 8.22 HA TYR 59 - HB3 PHE 60 # SUP 5.02 Upper HB3 LYS+ 67 - HB3 PHE 70 5.50 9 0.36 0.96 + + *++++ + + # peak 1507 # SUP 2.28 HB3 PHE 70 - HB3 LYS+ 76 # SUP 0.25 Upper HB2 PHE 41 - QD TYR 59 5.50 11 0.30 0.64 ++++*+ + + + ++ # peak 1614 # SUP 0.91 HB3 PHE 41 - QD PHE 60 # SUP 0.63 HB3 PHE 41 - QD TYR 59 # SUP 0.02 Upper HB3 LYS+ 77 - HG2 ARG+ 78 5.50 6 0.18 0.62 * ++ +++ # peak 1731 # SUP 3.19 HB3 LYS+ 76 - HG2 ARG+ 78 # SUP 1.00 HB3 LYS+ 67 - HG2 ARG+ 78 # SUP 0.34 Upper HB2 SER 72 - HE1 HIS 75 5.50 9 0.42 1.15 ++ ++ + * + ++ # peak 49 # SUP 1.43 HA CYS 56 - HE1 HIS 75 # SUP 0.02 Upper QE PHE 60 - HN LEU 66 4.60 20 1.20 1.54 ++++++*+++++++++++++ # peak 148 # SUP 3.24 QE PHE 60 - HN ARG+ 71 # SUP 0.21 Upper QE PHE 60 - HG LEU 66 4.77 7 0.28 0.80 + * + + + + + # peak 157 # SUP 3.08 QE PHE 60 - QD1 ILE 61 # SUP 3.80 Upper HN LEU 66 - QE PHE 70 4.50 6 0.22 0.43 * ++ + ++ # peak 166 # SUP 3.01 Upper HB2 PHE 60 - QE PHE 70 4.03 18 0.47 0.77 ++ ++++*+++++++++++ # peak 171 # SUP 0.75 HB3 PHE 60 - QE PHE 70 # SUP 0.63 Upper QD TYR 59 - HZ PHE 70 5.21 12 0.36 1.06 + ++ ++ ++ + + +*+ # peak 175 # SUP 1.18 Angle PHI PHE 41 238.00 286.00 6 2.93 8.75 ++ + * + + Angle PSI PHE 41 114.00 136.00 9 5.13 10.56 ++++ + + ++ * Angle PSI HIS 51 112.00 150.00 8 3.99 11.97 + + *++ +++ Angle PSI LEU 54 313.00 343.00 6 4.62 16.26 + ++ ++ * Angle PHI ALA 55 283.00 303.00 11 6.02 16.79 + ++*++ + +++ + Angle PHI PHE 60 220.00 256.00 6 3.03 7.08 + ++ + + * Angle PSI PHE 60 142.00 176.00 20 14.51 19.85 *+++++++++++++++++++ Angle PHI THR 64 280.00 300.00 10 6.42 13.17 +++ +++ * ++ + Angle PSI THR 64 309.00 329.00 19 12.21 21.76 + +++++++*++++++++++ Angle PHI ASN 65 287.00 307.00 16 10.39 17.00 ++++++ ++++++++*+ Angle PHI LEU 66 285.00 305.00 6 2.93 11.49 * + + ++ + Angle PSI LYS+ 67 317.00 337.00 9 5.20 13.38 + + + + ++ ++* Angle PSI THR 68 309.00 329.00 18 11.72 19.57 ++++++*+++++ + +++++ Angle PHI HIS 69 285.00 305.00 13 7.27 20.56 ++ +++ ++++* + + + Angle PSI PHE 70 329.00 5.00 16 12.91 20.41 ++++++++*+ + +++++ Angle PHI ASP- 74 285.00 305.00 8 3.94 9.73 + +++ + ++ * Angle PSI HIS 75 304.00 324.00 14 8.35 17.20 + +++ ++ + ++ ++*++ Angle PHI LYS+ 76 285.00 305.00 14 10.51 19.49 + ++* +++++ + + +++ Angle PHI LYS+ 77 285.00 305.00 6 3.63 14.19 + + + + + * Angle PSI LYS+ 77 308.00 328.00 8 3.61 13.15 ++ * ++ + + + Angle PHI ARG+ 78 287.00 307.00 8 4.49 10.38 + + + *+ +++ Angle PSI ARG+ 78 312.00 332.00 18 8.85 16.03 +++*++ +++++ +++++++ Angle PHI LEU 79 285.00 305.00 7 3.88 9.74 ++ ++ + * + Angle PSI LEU 79 310.00 330.00 19 11.51 22.14 ++++ +++++++++++*+++ Angle PHI LYS+ 80 286.00 306.00 15 8.96 18.70 ++++ +++ ++ +++* ++ 50 violated distance constraints. 25 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 1.35 +/- 0.28 A (0.99..2.03 A) Average heavy atom RMSD to mean : 1.96 +/- 0.28 A (1.49..2.61 A)