Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 132.66 6 123.1 2.27 114 60.0 0.88 31 433.3 32.90 2 141.75 7 121.8 2.39 116 63.5 0.74 33 457.9 36.50 3 141.80 6 128.0 1.91 108 65.5 0.85 28 415.5 34.93 4 143.23 11 120.6 2.55 101 58.5 0.81 29 448.3 31.14 5 143.85 8 125.7 3.52 114 65.6 0.74 27 383.8 26.90 6 148.49 12 127.4 2.42 108 67.5 0.86 33 450.8 27.24 7 149.24 12 123.0 2.63 96 60.4 0.69 33 486.4 36.97 8 151.33 11 123.3 3.81 90 54.0 0.72 30 492.6 36.00 9 152.93 9 125.1 2.15 125 73.1 1.20 32 504.3 33.90 10 153.30 6 120.2 2.62 123 68.8 1.06 37 504.4 36.14 11 153.58 8 132.3 4.11 100 60.9 0.82 24 387.5 37.86 12 154.64 12 124.5 2.81 119 65.8 0.86 26 384.4 26.05 13 156.24 8 135.8 2.74 126 66.9 0.68 26 492.2 38.66 14 158.76 11 119.1 4.39 106 62.6 0.78 30 367.9 27.68 15 159.75 10 129.5 2.53 98 62.0 1.25 34 536.5 43.40 16 160.67 11 126.7 3.07 115 69.1 0.94 26 351.1 35.05 17 160.68 9 130.1 3.09 128 73.7 0.89 23 359.3 28.80 18 161.37 7 130.4 2.95 110 60.7 1.10 33 593.8 47.04 19 161.59 7 136.2 2.04 132 75.1 0.80 26 405.6 65.93 20 162.56 11 124.2 3.92 121 69.1 0.94 30 428.9 31.49 Ave 152.42 9 126.4 2.90 113 65.1 0.88 30 444.2 35.73 +/- 8.13 2 4.8 0.69 11 5.3 0.16 4 63.1 8.72 Min 132.66 6 119.1 1.91 90 54.0 0.68 23 351.1 26.05 Max 162.56 12 136.2 4.39 132 75.1 1.25 37 593.8 65.93 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 11 1.41 2.81 + ++++ * + ++ ++ # 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 LEU 50 - HB3 ARG+ 58 3.47 8 1.13 1.86 + + ++ +++ * # peak 316 # SUP 1.91 HA LEU 50 - HG13 ILE 61 # SUP 1.24 HA LEU 50 - HG3 ARG+ 58 # SUP 1.66 HG LEU 45 - HA LEU 50 # SUP 0.85 HA ALA 55 - HG13 ILE 61 # SUP 0.70 HA ALA 55 - HB3 ARG+ 58 # SUP 0.42 HA ALA 55 - HG3 ARG+ 58 # SUP 0.27 HA LEU 50 - HG2 ARG+ 94 # SUP 0.24 Upper HA GLU- 40 - HG2 GLU- 93 3.32 11 1.34 2.53 + ++++ +*+ +++ # 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 3.64 17 1.71 2.04 ++ +++++++++++++ *+ # 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 7 1.48 1.99 + * +++ + + # peak 1512 # SUP 5.41 Upper HA PHE 70 - HZ PHE 70 4.70 20 1.68 2.18 +++++++++++++++*++++ # peak 1516 # SUP 4.92 Upper HN ARG+ 52 - HG LEU 66 3.75 6 1.17 2.00 + ++ + *+ # peak 1904 # SUP 4.60 HD21 ASN 65 - HG LEU 66 # SUP 5.04 Upper HB2 HIS 75 - HB3 LYS+ 77 3.37 6 1.19 1.81 + + + *++ # peak 2027 # SUP 2.61 HB3 LYS+ 67 - HB2 HIS 75 # SUP 1.51 HB3 HIS 75 - HB3 LYS+ 77 # SUP 2.13 HB3 LYS+ 67 - HB3 HIS 75 # SUP 1.50 HB3 LEU 66 - HB2 HIS 75 # SUP 1.23 HB3 LEU 66 - HB3 HIS 75 # SUP 1.12 HG3 ARG+ 71 - HB3 HIS 75 # SUP 0.43 Upper HZ PHE 70 - HN LEU 82 3.80 17 2.56 4.39 +++++ ++ ++++*++++ + # 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 Upper QE PHE 60 - HN LEU 66 3.23 7 1.35 2.20 +++ *+ ++ # peak 1518 # SUP 2.98 QE PHE 60 - HN ARG+ 71 # SUP 1.20 QE TYR 59 - HA PHE 70 # SUP 2.38 Upper HA CYS 53 - QD PHE 70 3.17 10 1.64 3.81 + + *++ ++++ + # peak 273 # SUP 1.92 HN GLU- 40 - HG2 LYS+ 77 # SUP 3.19 HN GLU- 40 - HG2 ARG+ 78 # SUP 3.20 HN GLU- 40 - HB2 LEU 79 # SUP 2.49 HN GLU- 40 - QB ALA 55 # SUP 1.12 HN GLU- 40 - QB ALA 57 # SUP 0.41 Angle PSI PRO 46 122.00 150.00 11 10.94 36.50 * + +++++ ++ ++ Angle PHI HIS 51 235.00 277.00 7 6.48 25.36 + + + + +* + Angle PSI HIS 51 112.00 150.00 10 8.40 27.64 +++ + ++ ++ + * Angle PHI ARG+ 52 206.00 254.00 11 7.49 22.60 + ++ + +*+++ ++ Angle PSI CYS 53 118.00 150.00 13 7.57 25.65 +++ +++ *+++ +++ Angle PHI ALA 55 283.00 303.00 7 4.96 21.06 + + +* +++ Angle PHI TYR 59 206.00 254.00 11 6.90 18.45 + + + + +++++ +* Angle PHI PHE 60 220.00 256.00 10 9.04 36.00 + + * + + ++ +++ Angle PSI PHE 60 142.00 176.00 9 5.31 17.71 ++ + ++ * ++ + Angle PHI THR 64 280.00 300.00 11 7.03 25.47 ++++*+ + + + ++ Angle PHI ASN 65 287.00 307.00 10 6.50 17.69 + + +++++ +* + Angle PSI ASN 65 309.00 335.00 8 4.06 16.39 *+ + +++ + + Angle PHI LEU 66 285.00 305.00 14 8.79 24.19 +++ + ++ *+++ + +++ Angle PSI LEU 66 307.00 327.00 10 5.43 18.82 ++ +++* ++ + + Angle PHI LYS+ 67 285.00 305.00 10 6.19 24.96 + + + ++ + ++ *+ Angle PSI THR 68 309.00 329.00 16 10.20 25.44 *+++++++ + ++++ +++ Angle PHI HIS 69 285.00 305.00 12 6.85 17.37 + + ++ +++ ++*+ + Angle PSI HIS 69 311.00 331.00 10 4.79 13.59 + + + + ++ +++* Angle PHI PHE 70 266.00 302.00 11 7.50 22.31 +++ +*+ + + +++ Angle PSI PHE 70 329.00 5.00 13 13.43 43.40 + ++++++ ++ + * ++ Angle PHI LYS+ 73 291.00 311.00 13 9.28 24.96 +*++++ +++++++ Angle PHI ASP- 74 285.00 305.00 13 6.78 13.35 + *++++++ ++ +++ Angle PSI ASP- 74 308.00 328.00 18 13.26 32.37 +++ ++++++++++* ++++ Angle PHI HIS 75 286.00 306.00 16 13.34 32.73 +++++++ ++++*+ + ++ Angle PSI HIS 75 304.00 324.00 13 11.42 28.15 +* +++++ +++ + + + Angle PHI LYS+ 76 285.00 305.00 9 6.38 34.91 + ++++ + *+ + Angle PSI LYS+ 76 310.00 330.00 19 19.71 37.86 ++++++++++* ++++++++ Angle PHI LYS+ 77 285.00 305.00 15 10.91 28.46 +++++ + ++++* ++ ++ Angle PSI LYS+ 77 308.00 328.00 11 7.42 20.11 + + ++ +*++ + ++ Angle PHI ARG+ 78 287.00 307.00 7 3.89 11.13 + + ++* + + Angle PSI ARG+ 78 312.00 332.00 9 6.18 22.26 ++ +++ + + +* Angle PSI LEU 79 310.00 330.00 17 16.98 38.66 + ++++ ++++ *+++++++ Angle PHI LYS+ 80 286.00 306.00 13 10.62 22.73 + +++ ++++++ *+ + Angle PSI LYS+ 80 311.00 331.00 10 9.10 47.04 + +++ ++ + ++ * Angle PHI GLN 81 282.00 302.00 14 13.42 36.14 +++++ ++ * +++ +++ Angle PSI GLN 81 312.00 338.00 10 7.47 26.05 +++ + ++ * +++ Angle PHI LEU 82 271.00 301.00 16 11.94 33.90 ++++++ ++* +++++ + + Angle PSI GLN 89 305.00 355.00 6 3.81 13.98 + + + + *+ Angle PHI GLU- 90 283.00 303.00 8 4.82 18.25 ++ ++ + + + * Angle PSI GLU- 90 311.00 331.00 12 7.74 15.69 + *+++++ + ++ + + Angle PSI GLU- 91 309.00 349.00 6 3.67 14.12 + + * ++ + Angle PHI GLU- 93 284.00 304.00 11 4.60 11.25 * + ++ +++++++ Angle PSI GLU- 93 312.00 332.00 13 16.49 35.05 + + ++++ + ++* +++ Angle PHI ARG+ 94 287.00 307.00 13 13.94 65.93 + + ++++ + +++ +*+ Angle PSI ARG+ 94 309.00 333.00 8 5.98 24.35 + +++ + + * + Angle PHI ALA 95 276.00 304.00 8 6.90 20.61 + +++ + *++ Angle PSI TYR 101 108.00 144.00 7 3.68 17.92 + * ++ + ++ 11 violated distance constraints. 47 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 3.71 +/- 1.30 A (2.12..6.17 A) Average heavy atom RMSD to mean : 4.25 +/- 1.32 A (2.59..6.74 A)