Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 52.29 13 61.4 1.28 42 30.5 0.56 20 286.8 33.46 2 53.05 6 63.4 1.47 51 37.6 0.43 16 244.7 33.51 3 56.74 13 62.3 1.98 50 33.6 0.46 23 287.6 26.95 4 57.40 9 63.1 1.29 43 36.0 0.85 19 259.6 35.94 5 58.59 12 64.6 2.08 50 35.1 0.68 21 289.8 28.57 6 59.01 9 64.9 1.34 51 38.7 0.58 22 313.3 33.28 7 60.18 10 73.0 1.37 43 37.2 0.55 21 281.9 31.07 8 60.76 11 68.6 1.31 49 35.8 0.50 22 316.7 33.70 9 61.76 13 63.6 1.35 53 37.6 0.58 21 342.7 42.35 10 65.96 14 70.0 1.74 53 38.7 0.54 22 312.6 24.28 11 66.04 12 66.4 1.44 59 39.8 0.83 20 308.8 29.17 12 66.14 16 64.1 1.78 60 39.2 0.67 23 334.3 23.57 13 67.29 15 72.8 1.50 57 40.8 0.52 26 317.2 40.30 14 68.48 17 69.7 2.29 53 37.0 0.63 22 305.6 22.53 15 68.77 16 64.7 2.04 60 39.2 0.55 15 270.8 30.51 16 69.28 13 74.2 1.34 67 44.5 0.71 18 293.4 38.76 17 69.88 13 71.9 1.35 71 45.7 0.85 24 330.8 33.06 18 70.20 16 64.5 1.93 73 44.7 0.67 26 301.2 25.50 19 70.23 15 68.4 1.30 65 42.1 0.64 22 365.1 44.25 20 70.74 11 69.0 2.03 60 38.8 0.81 20 322.0 27.32 Ave 63.64 13 67.0 1.61 56 38.6 0.63 21 304.3 31.90 +/- 5.86 3 3.8 0.33 9 3.7 0.12 3 28.0 6.04 Min 52.29 6 61.4 1.28 42 30.5 0.43 15 244.7 22.53 Max 70.74 17 74.2 2.29 73 45.7 0.85 26 365.1 44.25 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.90 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HB3 TYR 59 - HN ILE 61 4.48 10 0.88 1.42 + ++ +* +++++ # peak 461 # SUP 4.54 HN ILE 61 - HB2 HIS 69 # SUP 0.91 HB3 ASP- 44 - HN ILE 61 # SUP 0.02 Upper HG2 LYS+ 77 - HN LEU 79 3.67 8 0.79 1.27 + + + +++* + # peak 578 # SUP 2.67 QB ALA 57 - HN LEU 79 # SUP 0.50 HN LEU 79 - HB3 PRO 103 # SUP 0.02 Upper HN TYR 59 - HB2 PHE 60 4.70 10 0.85 1.32 + + + + + * ++ ++ # peak 821 # SUP 6.93 HB3 HIS 51 - HN TYR 59 # SUP 0.23 Upper HB3 SER 72 - HB3 LYS+ 73 3.17 6 0.82 1.01 + + + *+ + # peak 638 # SUP 2.53 HA SER 72 - HB3 LYS+ 73 # SUP 3.79 HA ARG+ 71 - HB3 LYS+ 73 # SUP 0.73 HB3 SER 72 - HB3 LYS+ 76 # SUP 1.00 HA ARG+ 71 - HB3 LYS+ 76 # SUP 0.41 Upper HA PHE 70 - QE PHE 70 3.60 20 1.30 1.52 +++++++++++++++++*++ # peak 1512 # SUP 5.53 Upper HA PHE 70 - HZ PHE 70 5.18 20 1.25 1.47 +*++++++++++++++++++ # peak 1516 # SUP 5.11 Upper HB2 TYR 59 - HB2 PHE 60 3.21 8 0.55 1.13 + + + + * + ++ # peak 1772 # SUP 5.98 HD2 ARG+ 58 - HB2 TYR 59 # SUP 5.36 HB2 CYS 53 - HB2 TYR 59 # SUP 1.81 Upper HB THR 68 - HN PHE 70 3.84 20 1.10 1.41 +++++++++++++++++++* # peak 2036 # SUP 2.94 HB THR 64 - HN GLN 81 # SUP 0.02 HB THR 64 - HN PHE 70 # SUP 0.02 HB THR 68 - HN GLN 81 # SUP 0.02 HN ALA 57 - HB THR 64 # SUP 0.02 Upper QE PHE 60 - HB2 HIS 69 4.52 7 0.60 1.31 ++ *+ + + + # peak 154 # SUP 3.96 HB3 TYR 59 - QE PHE 60 # SUP 7.76 Upper HA LYS+ 67 - QE PHE 70 3.29 6 0.63 2.29 + + + *+ + # peak 170 # SUP 7.31 Upper HG12 ILE 61 - HA ASN 65 3.70 9 0.70 1.40 +++ ++ * +++ # peak 2180 # SUP 0.54 HG12 ILE 61 - HA ARG+ 106 # SUP 0.65 HA GLU- 40 - HG12 ILE 61 # SUP 0.08 HG12 ILE 61 - HA ALA 96 # SUP 0.02 HA ALA 39 - HG12 ILE 61 # SUP 0.02 HG12 ILE 61 - HA THR 115 # SUP 0.02 HB THR 64 - HA ALA 96 # SUP 2.68 HB THR 68 - HA ALA 96 # SUP 2.27 HB THR 64 - HA THR 115 # SUP 1.09 HA ALA 39 - HB THR 64 # SUP 0.54 HA ALA 39 - HB THR 68 # SUP 0.02 Angle PHI PHE 41 238.00 286.00 15 10.19 25.33 + + +++*+ +++++ ++ + Angle PSI PHE 41 114.00 136.00 16 10.73 20.79 ++ +*+++++++++ +++ Angle PSI ASP- 42 118.00 152.00 20 25.23 39.20 ++++++++++++++++++*+ Angle PSI PRO 46 122.00 150.00 7 4.05 13.49 +++ + + + * Angle PSI ARG+ 52 129.00 163.00 7 8.80 44.25 ++ + + + + * Angle PHI CYS 53 265.00 307.00 8 7.00 31.97 + ++*+ + ++ Angle PHI LEU 54 289.00 309.00 12 8.46 28.42 ++++ ++++* + ++ Angle PHI ALA 55 283.00 303.00 7 6.77 27.32 + ++ + + + * Angle PHI ARG+ 58 210.00 254.00 13 7.22 16.24 ++ + ++++++ + +* + Angle PSI ARG+ 58 142.00 170.00 14 21.89 42.35 ++++ +++* + ++ ++ + Angle PHI TYR 59 206.00 254.00 11 10.51 27.27 + +++ + + + +*+ + Angle PHI PHE 60 220.00 256.00 9 6.25 26.65 + *+++ + ++ + Angle PSI PHE 60 142.00 176.00 13 6.15 18.82 +++ *+ + + ++ ++++ Angle PHI THR 64 280.00 300.00 10 5.37 9.19 * + +++ + ++ ++ Angle PSI THR 64 309.00 329.00 6 3.38 15.66 ++ * +++ Angle PSI ASN 65 309.00 335.00 6 2.76 8.48 + + + + + * Angle PHI LEU 66 285.00 305.00 7 3.76 17.79 + * + + +++ Angle PSI LEU 66 307.00 327.00 12 7.43 17.31 + +++++ ++ + ++* Angle PHI LYS+ 67 285.00 305.00 14 6.84 14.73 ++ + +++++* +++++ Angle PHI THR 68 284.00 304.00 16 8.43 15.39 + ++ +++++* ++++++ + Angle PHI HIS 69 285.00 305.00 7 4.90 18.96 + * + + ++ + Angle PSI HIS 69 311.00 331.00 12 7.71 17.70 ++ + ++++ * + ++ + Angle PHI PHE 70 266.00 302.00 11 9.15 25.50 ++ + + + ++++ +* Angle PSI PHE 70 329.00 5.00 8 7.04 18.66 + + + + ++ * + Angle PHI ASP- 74 285.00 305.00 10 5.89 18.49 + + ++ +++ ++ * Angle PHI HIS 75 286.00 306.00 13 8.17 16.17 + ++++*+++++ + + Angle PSI HIS 75 304.00 324.00 6 4.10 21.59 ++* ++ + Angle PHI LYS+ 76 285.00 305.00 6 3.30 15.64 + + ++ * + Angle PSI LYS+ 76 310.00 330.00 8 4.58 13.07 + ++* + + + + Angle PHI LYS+ 77 285.00 305.00 8 5.11 16.39 + + + + + + *+ Angle PSI LYS+ 77 308.00 328.00 7 3.85 24.51 + + + + +*+ Angle PSI ARG+ 78 312.00 332.00 6 3.95 19.84 + ++ + + * Angle PSI LEU 79 310.00 330.00 8 6.21 24.03 ++ + +++ * + Angle PHI LYS+ 80 286.00 306.00 6 3.49 10.80 ++ * + + + Angle PHI LEU 82 271.00 301.00 6 2.87 10.28 +* ++ + + Angle PSI GLN 89 305.00 355.00 7 2.94 9.82 + + +* ++ + Angle PHI GLU- 90 283.00 303.00 7 3.61 12.45 ++ + ++ * + 11 violated distance constraints. 37 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 3.54 +/- 0.99 A (2.34..5.19 A) Average heavy atom RMSD to mean : 4.16 +/- 1.03 A (2.97..5.76 A)