Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 46.13 9 52.7 1.24 32 26.9 0.55 26 392.6 33.34 2 50.83 14 56.2 1.46 35 24.7 0.52 27 339.6 28.04 3 52.68 14 51.5 1.69 44 32.6 0.50 29 338.1 22.21 4 57.18 12 59.7 1.56 38 32.0 0.48 27 359.7 26.03 5 59.89 11 63.9 1.47 51 34.2 0.60 28 417.4 23.78 6 61.91 11 60.4 2.54 44 30.2 0.57 25 365.2 33.61 7 62.72 16 65.7 1.81 40 31.9 0.79 32 412.8 31.08 8 63.38 13 61.7 2.04 48 34.3 0.68 28 363.6 23.09 9 64.77 16 62.9 1.71 50 30.6 0.52 30 391.5 30.38 10 66.06 14 62.8 1.73 39 34.2 0.62 29 389.1 33.24 11 66.51 15 59.6 2.09 51 35.1 0.85 26 376.1 29.98 12 66.67 16 68.6 1.65 62 35.7 0.62 28 361.7 34.44 13 66.89 15 61.9 1.81 56 37.1 0.69 28 382.2 30.91 14 67.23 13 64.7 2.07 48 35.3 0.60 30 442.0 28.34 15 67.30 18 64.3 1.57 48 30.7 0.47 34 450.6 31.16 16 67.53 14 63.3 1.76 53 38.0 0.57 26 395.4 27.05 17 67.61 14 62.1 1.74 43 34.2 0.58 34 487.5 36.54 18 68.78 17 65.0 1.84 49 31.1 0.46 35 509.7 40.66 19 68.98 11 60.0 1.66 66 41.5 0.67 28 440.7 41.77 20 70.10 13 66.8 2.01 63 38.8 0.65 35 455.0 28.08 Ave 63.16 14 61.7 1.77 48 33.5 0.60 29 403.5 30.69 +/- 6.46 2 4.2 0.28 9 3.9 0.10 3 46.5 5.12 Min 46.13 9 51.5 1.24 32 24.7 0.46 25 338.1 22.21 Max 70.10 18 68.6 2.54 66 41.5 0.85 35 509.7 41.77 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 HN HIS 75 - HA LYS+ 77 4.85 15 1.00 1.52 +++++++ *+ + +++++ # peak 531 # SUP 3.84 HN HIS 75 - HB3 SER 83 # SUP 0.02 HA ILE 61 - HN HIS 75 # SUP 0.02 HA1 GLY 49 - HN HIS 75 # SUP 0.02 Upper HN TYR 59 - HB2 PHE 60 4.63 7 0.74 1.44 + + ++ + * + # peak 821 # SUP 6.20 HB3 HIS 51 - HN TYR 59 # SUP 1.10 Upper HN HIS 69 - HZ PHE 70 4.78 20 1.23 1.65 ++++++++++++++++*+++ # peak 1234 # SUP 5.43 Upper HG LEU 45 - HA LEU 50 3.85 10 0.87 2.04 ++ +* + +++ ++ # peak 316 # SUP 3.24 HA LEU 50 - HG13 ILE 61 # SUP 2.42 HA ALA 55 - HB3 ARG+ 58 # SUP 1.00 HA ALA 55 - HG3 ARG+ 58 # SUP 0.61 Upper HG3 LYS+ 80 - HB2 LEU 82 2.43 11 1.04 2.19 + +*++++ +++ + # peak 514 # SUP 3.04 HD2 LYS+ 80 - HB2 LEU 82 # SUP 1.48 HG2 LYS+ 80 - HB2 LEU 82 # SUP 1.84 HB3 ARG+ 52 - HB2 LEU 82 # SUP 0.02 HG2 LYS+ 76 - HB2 LEU 82 # SUP 0.02 HB2 LEU 82 - QB ALA 96 # SUP 0.02 HB2 LEU 82 - QB ALA 92 # SUP 0.02 HG12 ILE 61 - HB2 LEU 82 # SUP 0.02 Upper HA LEU 79 - HB2 LYS+ 80 4.04 12 0.91 1.84 + + +++++++*++ # peak 635 # SUP 6.04 HD3 PRO 37 - HB2 LYS+ 80 # SUP 0.02 HD2 PRO 43 - HB3 LYS+ 73 # SUP 0.02 Upper HD3 LYS+ 80 - HA LEU 82 4.15 6 0.50 1.57 + +++ * + # peak 727 # SUP 1.83 HA GLU- 40 - HD3 LYS+ 80 # SUP 1.53 Upper HA LEU 54 - HB3 LEU 66 3.82 6 0.66 1.34 +* + + + + # peak 1346 # SUP 8.06 HB3 LEU 66 - HB THR 68 # SUP 6.37 HA ALA 55 - HB3 LEU 66 # SUP 3.65 HB THR 64 - HB3 LEU 66 # SUP 4.10 Upper HA LEU 54 - HB3 LEU 66 3.32 11 0.85 1.50 +++ +++ + +* ++ # peak 1349 # SUP 8.06 HA GLU- 93 - HB3 ARG+ 94 # SUP 3.24 HA GLU- 91 - HB3 ARG+ 94 # SUP 0.08 HA GLN 81 - HB3 ARG+ 94 # SUP 0.13 HA LEU 54 - HB3 LYS+ 67 # SUP 0.63 Upper HA PHE 70 - QE PHE 70 3.63 18 1.06 1.36 +++++++ +++++++*+ ++ # peak 1512 # SUP 5.97 Upper HA PHE 70 - HZ PHE 70 5.21 20 1.07 1.24 ++++++++++++++++++*+ # peak 1516 # SUP 5.47 Upper HG LEU 66 - QD PHE 70 4.12 11 0.85 1.71 + + ++* ++ + ++ + # peak 1902 # SUP 4.32 HG LEU 66 - HN HIS 69 # SUP 6.72 Upper QD TYR 59 - HB2 PHE 60 3.76 14 1.20 1.74 ++++ + +++ +++*+ + # peak 84 # SUP 5.27 HB2 CYS 53 - QD TYR 59 # SUP 2.40 QD TYR 59 - HA LEU 66 # SUP 0.55 QD TYR 59 - HB3 ASN 65 # SUP 0.17 QD TYR 59 - HB3 TYR 101 # SUP 0.02 Upper HZ PHE 70 - HN SER 72 5.16 16 1.39 2.54 ++++*++ ++++++ ++ + # peak 177 # SUP 3.47 HZ PHE 70 - HN SER 83 # SUP 0.02 HZ PHE 70 - HN LEU 82 # SUP 0.02 HZ PHE 70 - HN LEU 79 # SUP 0.02 HN ALA 39 - HZ PHE 70 # SUP 0.02 Upper HG3 ARG+ 52 - QE TYR 59 2.40 7 0.57 1.55 ++ *+ + ++ # peak 571 # SUP 4.61 HG3 ARG+ 52 - QE PHE 60 # SUP 4.43 HB3 GLU- 40 - HG2 GLU- 93 # SUP 0.84 HG3 PRO 46 - HG2 GLU- 93 # SUP 0.02 HB3 ARG+ 78 - HG2 GLU- 93 # SUP 0.02 HB ILE 61 - HG2 GLU- 93 # SUP 0.02 Angle PHI PHE 41 238.00 286.00 8 3.73 8.20 +++ +*+ + + Angle PSI PHE 41 114.00 136.00 13 8.70 24.25 + +++ ++ * +++ + ++ Angle PHI ASP- 42 231.00 279.00 13 12.12 36.54 ++ ++++ ++ ++*+ + Angle PSI ASP- 42 118.00 152.00 20 19.91 41.77 ++++++++++++++++++*+ Angle PSI PRO 46 122.00 150.00 8 5.00 19.91 *+ ++ ++ + + Angle PSI HIS 51 112.00 150.00 15 14.56 34.44 +++++++ + *++++++ Angle PSI ARG+ 52 129.00 163.00 8 4.93 23.18 + + ++ + + +* Angle PSI CYS 53 118.00 150.00 9 3.69 11.67 +++ + * +++ + Angle PHI LEU 54 289.00 309.00 7 4.33 20.38 + ++ + * + + Angle PSI LEU 54 313.00 343.00 6 3.07 9.89 * ++ + ++ Angle PHI ALA 55 283.00 303.00 18 20.70 33.61 +++++*++++ +++++++ + Angle PSI ALA 55 318.00 342.00 10 5.70 13.57 + + +*+++ ++ + Angle PHI ARG+ 58 210.00 254.00 14 9.79 22.21 + *++++ +++ ++ + + + Angle PSI ARG+ 58 142.00 170.00 16 13.78 31.08 +++++* ++++ ++++++ Angle PHI TYR 59 206.00 254.00 14 9.01 21.67 + +++ +++ *+++++ + Angle PHI PHE 60 220.00 256.00 15 11.23 19.77 + +++++++* ++ ++++ Angle PSI PHE 60 142.00 176.00 17 8.51 20.11 ++ ++++++++++++++ * Angle PSI ASN 65 309.00 335.00 18 11.17 19.26 ++++++++++ + ++*++++ Angle PHI LEU 66 285.00 305.00 11 6.27 23.31 *++ ++++ + + ++ Angle PSI LEU 66 307.00 327.00 19 12.32 26.12 ++++++++++ ++++++*++ Angle PHI THR 68 284.00 304.00 11 4.83 8.88 + + + + + * + ++++ Angle PSI THR 68 309.00 329.00 18 9.93 20.97 +++*++++ ++++++++++ Angle PSI HIS 69 311.00 331.00 12 6.46 19.73 ++ + ++++*++++ Angle PHI PHE 70 266.00 302.00 14 7.54 18.77 + ++++++ ++++*+ + Angle PSI PHE 70 329.00 5.00 11 7.11 19.76 +++ + *+ + ++ ++ Angle PHI LYS+ 73 291.00 311.00 7 3.47 9.03 +*+ + ++ + Angle PSI ASP- 74 308.00 328.00 11 5.04 9.91 ++* ++++++ + + Angle PHI HIS 75 286.00 306.00 16 9.37 13.21 +++ +++++ +++ *++++ Angle PSI HIS 75 304.00 324.00 10 4.96 12.26 + + +*++++ ++ Angle PSI LYS+ 76 310.00 330.00 18 13.55 20.18 ++++++++ ++*++++++ + Angle PHI LYS+ 77 285.00 305.00 17 9.62 16.60 ++++++++ +*+ +++++ + Angle PSI LYS+ 77 308.00 328.00 6 3.71 14.80 + + + + + * Angle PHI LEU 79 285.00 305.00 10 5.68 17.86 ++ + ++* + + + + Angle PSI LEU 79 310.00 330.00 17 12.92 26.29 *++++++++ +++++++ + Angle PHI LYS+ 80 286.00 306.00 12 8.46 24.46 ++++ +++ ++*++ Angle PSI LYS+ 80 311.00 331.00 12 10.34 33.34 * + +++++ +++++ Angle PHI GLN 81 282.00 302.00 14 15.49 40.66 + +++ + +++ +++*++ Angle PHI LEU 82 271.00 301.00 8 6.37 28.34 ++ + +* +++ Angle PSI LEU 82 319.00 341.00 8 4.24 18.24 +*+ + + ++ + Angle PHI GLU- 90 283.00 303.00 7 3.91 15.42 + + * + + + + Angle PSI GLU- 93 312.00 332.00 6 3.98 14.05 + + +*++ Angle PHI ARG+ 94 287.00 307.00 8 4.90 14.08 + + + + +*++ Angle PHI ALA 95 276.00 304.00 6 3.22 12.54 + + + +*+ 15 violated distance constraints. 43 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 2.45 +/- 1.03 A (1.58..5.15 A) Average heavy atom RMSD to mean : 3.09 +/- 1.02 A (2.27..5.89 A)