Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 38.93 9 46.3 1.63 24 23.7 0.55 25 302.4 18.31 2 42.59 10 47.5 1.60 39 27.6 0.56 27 320.0 25.34 3 43.36 11 50.9 1.27 25 24.7 0.74 25 326.8 31.54 4 44.98 10 51.1 1.34 24 23.6 0.78 22 350.4 27.77 5 45.66 8 55.0 1.59 32 28.6 0.59 30 358.6 22.30 6 47.48 12 53.8 1.58 35 28.6 0.56 24 300.0 24.93 7 47.97 12 54.8 1.28 36 28.6 0.47 26 341.4 33.12 8 48.08 14 55.2 1.34 38 29.9 0.62 29 346.3 18.14 9 48.67 12 54.6 1.31 40 29.0 0.79 27 331.9 26.51 10 49.56 11 54.6 2.08 44 29.7 0.81 27 312.1 25.50 11 49.60 12 56.1 1.73 32 24.9 0.77 20 264.6 22.59 12 50.12 10 55.0 1.57 38 28.1 0.52 22 341.9 27.12 13 50.14 13 56.7 1.53 37 30.5 0.65 21 287.1 19.83 14 50.42 13 52.4 1.75 33 26.5 0.62 23 348.4 23.82 15 50.58 15 54.2 1.41 44 31.8 0.62 23 260.1 19.30 16 50.63 9 57.9 1.89 36 28.1 0.47 30 322.2 38.88 17 51.10 13 56.3 1.54 38 27.2 0.59 26 356.2 25.80 18 51.17 9 51.6 1.36 32 28.6 0.45 24 383.8 61.79 19 51.80 12 56.0 1.35 49 31.8 0.54 29 330.8 23.77 20 51.99 11 57.5 1.39 49 32.7 0.54 22 304.8 32.53 Ave 48.24 11 53.9 1.53 36 28.2 0.61 25 324.5 27.44 +/- 3.40 2 3.0 0.21 7 2.5 0.11 3 30.7 9.42 Min 38.93 8 46.3 1.27 24 23.6 0.45 20 260.1 18.14 Max 51.99 15 57.9 2.08 49 32.7 0.81 30 383.8 61.79 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 ASP- 36 - HB3 PRO 37 4.21 16 0.87 0.94 +++++++++++ +++ + * # peak 95 # SUP 4.82 Upper HN ASN 38 - HB ILE 61 4.02 12 0.93 1.28 ++++++ +++ *+ + # peak 342 # SUP 0.94 HN ASN 38 - HB3 GLU- 40 # SUP 1.08 HN ASN 38 - HB3 ARG+ 78 # SUP 0.02 HN ASN 38 - HB3 GLU- 90 # SUP 0.11 HN ASN 38 - HG3 PRO 46 # SUP 0.02 Upper HB3 TYR 59 - HN ILE 61 4.41 6 0.72 1.28 + *+ + + + # peak 461 # SUP 3.60 HB3 ASP- 44 - HN ILE 61 # SUP 1.32 HN ILE 61 - HB2 HIS 69 # SUP 0.92 Upper HN HIS 75 - HA LYS+ 77 4.85 16 1.04 1.36 +++ ++++++ +++ *+++ # peak 531 # SUP 3.88 HN HIS 75 - HB3 SER 83 # SUP 0.02 HA1 GLY 49 - HN HIS 75 # SUP 0.02 HA ILE 61 - HN HIS 75 # SUP 0.02 Upper HN HIS 69 - HZ PHE 70 4.79 14 0.93 1.27 +++ +++++ +++ ++* # peak 1234 # SUP 5.44 Upper HA PHE 41 - HB2 PRO 43 2.71 16 1.15 1.60 +*+ ++++ +++ ++++ ++ # peak 629 # SUP 2.65 HB3 PRO 37 - HA PHE 41 # SUP 0.23 HB2 PRO 43 - HB3 SER 100 # SUP 0.02 HB3 PRO 37 - HB3 SER 100 # SUP 0.02 HB3 PRO 37 - HA ASP- 74 # SUP 0.02 HB3 PRO 37 - HA SER 83 # SUP 0.02 HB2 PRO 43 - HA SER 83 # SUP 0.02 HB3 PRO 37 - HA PRO 46 # SUP 0.02 Upper HA LEU 79 - HB2 LYS+ 80 4.05 6 0.63 1.41 + + + * ++ # peak 635 # SUP 6.09 HB2 LYS+ 80 - HB3 SER 88 # SUP 0.02 Upper HA PHE 70 - QE PHE 70 3.63 20 1.08 1.73 ++++++++++*+++++++++ # peak 1512 # SUP 5.89 Upper HA PHE 70 - HZ PHE 70 5.22 20 1.14 1.73 ++++++++++*+++++++++ # peak 1516 # SUP 5.48 Upper HG LEU 66 - QD PHE 70 4.12 8 0.70 1.29 + + *+ +++ + # peak 1902 # SUP 4.54 HG LEU 66 - HN HIS 69 # SUP 6.79 Upper QD TYR 59 - HB2 PHE 60 3.76 12 0.97 1.75 ++ ++ +++ +*++ + # peak 84 # SUP 5.46 HB2 CYS 53 - QD TYR 59 # SUP 2.36 QD TYR 59 - HA LEU 66 # SUP 0.50 QD TYR 59 - HB3 ASN 65 # SUP 0.16 QD TYR 59 - HB3 TYR 101 # SUP 0.02 Upper HZ PHE 70 - HN SER 72 5.15 14 1.10 2.08 + ++++ *++++++ + + # peak 177 # SUP 3.43 HZ PHE 70 - HN LEU 79 # SUP 0.40 HZ PHE 70 - HN SER 83 # SUP 0.02 HZ PHE 70 - HN LEU 82 # SUP 0.02 HN ALA 39 - HZ PHE 70 # SUP 0.02 Angle PHI PHE 41 238.00 286.00 8 6.44 17.85 ++ ++* + + + Angle PSI PHE 41 114.00 136.00 12 8.86 36.80 ++++ ++ +++ + +* Angle PHI ASP- 42 231.00 279.00 13 15.18 33.12 ++ ++*+ + ++ ++++ Angle PSI ASP- 42 118.00 152.00 20 23.63 61.79 +++++++++++++++++*++ Angle PHI HIS 51 235.00 277.00 11 6.37 12.37 + *++++ + ++ + + Angle PHI CYS 53 265.00 307.00 16 9.80 19.83 ++++++ + +++*+++ ++ Angle PSI CYS 53 118.00 150.00 7 4.32 17.42 + + +* ++ + Angle PHI ALA 55 283.00 303.00 8 5.32 19.18 +* ++ + ++ + Angle PHI ARG+ 58 210.00 254.00 19 11.05 27.12 +++++++++++*+++++++ Angle PSI ARG+ 58 142.00 170.00 9 4.95 14.27 ++ ++ ++ ++ * Angle PHI PHE 60 220.00 256.00 12 8.93 23.08 ++ ++++ ++ +++* Angle PSI PHE 60 142.00 176.00 18 9.19 15.55 ++++*++++++++++ + ++ Angle PSI ASN 65 309.00 335.00 15 7.67 14.70 +++ ++++ + *+ +++++ Angle PHI LEU 66 285.00 305.00 6 2.77 10.00 ++ + *+ + Angle PSI LEU 66 307.00 327.00 19 12.89 18.35 +*+++++++++++ ++++++ Angle PHI THR 68 284.00 304.00 9 4.90 10.28 + +*+++ + + + Angle PSI THR 68 309.00 329.00 9 4.26 11.88 ++ + ++++ * + Angle PHI HIS 69 285.00 305.00 6 4.26 15.73 * + + + + + Angle PSI HIS 69 311.00 331.00 11 5.15 12.73 + ++*+ + + + ++ + Angle PHI PHE 70 266.00 302.00 17 8.45 14.02 +++ +++++ +++ +++*++ Angle PSI PHE 70 329.00 5.00 14 7.23 12.84 +++ ++++ *+ + ++++ Angle PHI ASP- 74 285.00 305.00 9 4.90 12.54 +++ +++ +* + Angle PSI ASP- 74 308.00 328.00 10 5.46 11.30 + +*++ +++ ++ Angle PHI HIS 75 286.00 306.00 20 11.50 17.30 +++++++*++++++++++++ Angle PSI HIS 75 304.00 324.00 8 4.55 12.73 + +*+ + + ++ Angle PSI LYS+ 76 310.00 330.00 17 9.34 19.44 +++++++ +*+++++ ++ + Angle PHI LYS+ 77 285.00 305.00 16 10.33 19.30 ++ ++ +++++++ *+ +++ Angle PSI LYS+ 77 308.00 328.00 6 3.31 15.66 ++ *+ + + Angle PHI LEU 79 285.00 305.00 6 3.35 14.66 ++ + * + + Angle PSI LEU 79 310.00 330.00 13 8.54 23.82 +++++ ++ + * + +++ Angle PHI LYS+ 80 286.00 306.00 16 6.82 14.45 ++++++++ +++*++ ++ Angle PHI GLN 81 282.00 302.00 6 4.21 26.51 + + * + + + Angle PSI LEU 82 319.00 341.00 9 3.97 14.76 +*+++ + + + + Angle PSI GLU- 90 311.00 331.00 9 5.82 21.46 +++++++ +* Angle PHI GLU- 91 273.00 305.00 8 5.61 25.80 ++ + ++ +*+ 12 violated distance constraints. 35 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 1.91 +/- 0.95 A (0.85..4.21 A) Average heavy atom RMSD to mean : 2.47 +/- 0.85 A (1.46..4.19 A)