Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 119.69 4 112.9 2.07 61 48.4 0.73 35 546.6 41.60 2 122.89 6 112.6 2.72 97 57.8 0.78 33 458.7 37.92 3 125.86 6 110.0 2.29 96 55.9 0.69 35 559.7 40.50 4 126.29 8 114.3 2.26 85 51.8 0.65 27 410.2 38.97 5 126.40 7 114.8 2.65 104 58.4 0.66 28 383.6 24.07 6 126.48 8 106.8 3.13 90 55.2 0.89 31 416.5 33.44 7 129.27 6 116.7 3.46 95 54.4 0.62 23 365.7 37.82 8 129.62 9 117.9 2.98 94 56.4 0.64 33 428.9 24.06 9 130.41 5 115.7 2.67 83 53.6 0.73 30 516.9 35.07 10 130.70 7 120.2 2.92 76 48.1 0.69 24 385.4 34.62 11 131.47 4 108.6 2.24 102 61.4 0.75 34 571.9 40.20 12 132.57 6 116.6 2.57 106 60.2 0.64 35 552.0 33.85 13 133.57 4 123.7 3.33 95 56.8 0.60 31 425.2 27.78 14 134.59 7 117.2 2.45 93 55.5 0.95 25 442.2 46.11 15 136.08 6 117.4 2.94 88 56.4 0.85 25 459.5 35.58 16 138.41 4 125.2 1.83 81 50.4 0.80 27 537.3 46.22 17 139.77 9 121.2 2.10 106 60.8 0.77 33 530.9 31.52 18 143.66 6 118.9 2.03 106 62.7 0.74 33 623.9 43.39 19 144.02 9 121.1 2.92 88 54.8 0.61 27 441.6 33.86 20 145.70 9 113.9 2.93 111 62.4 1.28 26 375.8 30.19 Ave 132.37 7 116.3 2.62 93 56.1 0.75 30 471.6 35.84 +/- 6.99 2 4.7 0.44 12 4.2 0.15 4 74.6 6.21 Min 119.69 4 106.8 1.83 61 48.1 0.60 23 365.7 24.06 Max 145.70 9 125.2 3.46 111 62.7 1.28 35 623.9 46.22 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 1.50 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HN ASP- 44 - HB3 ARG+ 78 4.06 10 1.49 2.92 ++ ++ ++ ++ *+ # peak 843 # SUP 0.92 HN ASP- 44 - HG3 PRO 46 # SUP 0.60 HN ASP- 44 - HB ILE 61 # SUP 0.29 Upper HA GLU- 40 - HG2 GLU- 93 3.32 9 1.10 2.94 + ++ ++ * +++ # peak 568 # SUP 1.03 HA PRO 43 - HG2 GLU- 93 # SUP 1.11 HA ALA 39 - HG2 GLU- 93 # SUP 1.41 HG2 GLU- 93 - HA ALA 95 # SUP 0.35 Upper HD2 PRO 43 - HB3 LYS+ 73 3.65 18 1.70 2.15 +++*++++++++++++++ # peak 635 # SUP 0.99 HA LEU 79 - HB2 LYS+ 80 # SUP 5.03 HA PRO 37 - HB3 LYS+ 73 # SUP 0.71 HD3 PRO 37 - HB3 LYS+ 73 # SUP 0.44 HD2 PRO 43 - HB2 LYS+ 80 # SUP 1.04 Upper HA PHE 70 - QE PHE 70 3.27 6 1.45 2.23 + + + +*+ # peak 1512 # SUP 5.41 Upper HA PHE 70 - HZ PHE 70 4.70 18 1.68 2.28 ++ ++++++++ ++++++*+ # peak 1516 # SUP 4.92 Upper HA ASP- 62 - HE1 HIS 75 4.02 7 1.24 2.07 + ++* + + + # peak 50 # SUP 1.14 HA HIS 75 - HE1 HIS 75 # SUP 1.62 HA1 GLY 47 - HE1 HIS 75 # SUP 0.40 Upper HZ PHE 70 - HN LEU 82 3.80 14 2.04 3.46 ++++++*+ + +++ ++ # peak 177 # SUP 1.03 HZ PHE 70 - HN SER 72 # SUP 2.69 HZ PHE 70 - HN LEU 79 # SUP 1.31 HN ALA 39 - HZ PHE 70 # SUP 0.29 HZ PHE 70 - HN SER 83 # SUP 0.16 Angle PSI PRO 46 122.00 150.00 14 15.32 41.89 + + +++++++ + *++ + Angle PSI HIS 51 112.00 150.00 12 10.09 23.53 + +++ ++ + *+++ + Angle PHI ARG+ 52 206.00 254.00 8 4.73 20.66 *+ + + ++ + + Angle PSI ARG+ 52 129.00 163.00 6 2.96 11.95 + ++ + * + Angle PSI CYS 53 118.00 150.00 12 8.46 27.32 ++ +* ++++++ + + Angle PHI LEU 54 289.00 309.00 14 10.54 33.86 + ++ ++++ +++++*+ Angle PHI ALA 55 283.00 303.00 7 4.89 17.46 *+ + + ++ + Angle PHI ARG+ 58 210.00 254.00 9 5.22 14.05 + + + + ++* ++ Angle PSI ARG+ 58 142.00 170.00 12 6.74 22.82 +* +++ + +++ ++ + Angle PHI PHE 60 220.00 256.00 7 5.13 22.65 + ++ * + ++ Angle PSI PHE 60 142.00 176.00 10 7.12 25.47 + +++ + *++ ++ Angle PHI THR 64 280.00 300.00 8 4.62 22.74 + ++ * +++ + Angle PHI ASN 65 287.00 307.00 14 6.49 15.31 +++ +++++++ +++ * Angle PSI ASN 65 309.00 335.00 6 4.02 18.89 * ++ + ++ Angle PHI LEU 66 285.00 305.00 8 6.48 21.35 ++ + + * + + + Angle PSI LEU 66 307.00 327.00 10 6.80 27.86 *++ + ++ ++ + + Angle PHI LYS+ 67 285.00 305.00 6 3.52 20.88 ++ + + +* Angle PSI LYS+ 67 317.00 337.00 6 2.70 13.51 ++ * ++ + Angle PSI THR 68 309.00 329.00 12 10.37 27.78 + + +++ + +* +++ + Angle PHI HIS 69 285.00 305.00 14 8.45 17.72 +++ *++ ++++++ ++ Angle PSI HIS 69 311.00 331.00 14 7.89 15.78 +++ +++ +*++++++ Angle PHI PHE 70 266.00 302.00 15 10.70 29.37 ++++++ + + ++++ +*+ Angle PSI PHE 70 329.00 5.00 7 5.42 23.54 + ++ ++*+ Angle PHI LYS+ 73 291.00 311.00 13 12.32 24.07 + *++ +++ + +++++ Angle PHI ASP- 74 285.00 305.00 13 7.00 20.73 ++ +++++ +++ * ++ Angle PSI ASP- 74 308.00 328.00 17 15.50 32.28 ++++++ +++*++ ++ +++ Angle PHI HIS 75 286.00 306.00 18 12.73 29.63 +++++++++++ ++ +*+++ Angle PSI HIS 75 304.00 324.00 17 16.59 43.39 + ++++ ++++++ +++*++ Angle PHI LYS+ 76 285.00 305.00 12 14.60 41.60 *+ +++ ++ +++ + + Angle PSI LYS+ 76 310.00 330.00 19 16.70 33.77 ++++++++++*+++++++ + Angle PHI LYS+ 77 285.00 305.00 15 11.30 21.25 +++++ ++++++ +*++ Angle PSI LYS+ 77 308.00 328.00 8 5.89 21.45 + + + + +++* Angle PHI ARG+ 78 287.00 307.00 10 6.33 18.35 + ++ + * + ++++ Angle PHI LEU 79 285.00 305.00 13 9.14 23.48 ++ + ++++*+++++ Angle PSI LEU 79 310.00 330.00 15 12.94 39.57 ++++++ +++++* +++ Angle PHI LYS+ 80 286.00 306.00 6 5.22 26.06 + + + + *+ Angle PSI LYS+ 80 311.00 331.00 20 28.09 46.22 +++++++++++++++*++++ Angle PHI GLN 81 282.00 302.00 19 29.26 37.92 +*+++++++++++++++++ Angle PSI GLN 81 312.00 338.00 10 6.84 38.57 + + ++ + ++ *++ Angle PHI LEU 82 271.00 301.00 19 12.74 26.27 ++++++++++++++ ++*++ Angle PSI LEU 82 319.00 341.00 10 5.21 16.30 ++ + + * + ++ + + Angle PHI GLU- 90 283.00 303.00 12 6.32 22.06 ++ + +++ +++ ++ * Angle PSI GLU- 90 311.00 331.00 14 8.23 25.82 ++++ +++ ++++*+ + Angle PSI GLU- 93 312.00 332.00 11 12.96 40.50 + *+ + + ++ + +++ Angle PHI ARG+ 94 287.00 307.00 10 8.59 30.21 + ++ + ++ + ++* Angle PSI ARG+ 94 309.00 333.00 8 7.36 25.65 + + + + *+ ++ Angle PHI ALA 95 276.00 304.00 8 6.91 22.93 * ++ + ++ ++ 7 violated distance constraints. 47 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 3.81 +/- 0.75 A (2.83..5.56 A) Average heavy atom RMSD to mean : 4.30 +/- 0.81 A (3.33..6.13 A)