Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 56.82 11 53.5 1.39 51 34.7 0.63 26 391.4 36.62 2 56.86 12 60.0 1.75 48 33.2 0.47 18 268.2 37.79 3 57.54 10 55.5 1.93 49 33.6 0.61 24 348.8 37.73 4 58.53 12 56.2 1.92 53 35.6 0.66 21 347.2 41.44 5 58.81 11 56.9 1.69 51 36.0 0.66 23 362.2 42.68 6 59.22 12 58.3 1.47 55 35.4 0.80 22 268.1 19.72 7 59.56 18 58.8 1.56 48 32.6 0.55 26 287.7 25.46 8 61.30 13 63.4 1.63 55 36.2 0.63 20 263.2 28.70 9 61.38 16 60.5 1.62 34 28.9 0.50 29 455.1 38.18 10 61.43 15 63.7 1.48 49 34.9 0.61 28 353.1 25.29 11 61.63 13 64.5 1.47 54 34.5 0.54 27 299.3 22.72 12 62.12 13 59.5 1.71 58 35.3 0.57 27 335.1 28.25 13 62.85 13 62.7 1.47 48 32.4 0.77 24 353.5 44.87 14 62.87 16 60.6 2.00 53 36.1 0.67 18 275.3 25.50 15 63.06 14 59.5 1.77 56 37.3 0.65 21 325.4 26.40 16 63.14 14 64.1 1.60 47 31.5 0.60 27 341.6 24.48 17 63.49 15 57.0 2.05 58 36.4 1.04 16 218.1 26.90 18 63.68 16 59.1 1.51 50 34.8 0.66 23 295.0 25.45 19 63.97 11 60.6 2.13 47 33.4 0.47 24 380.7 43.21 20 64.27 19 61.6 1.87 55 37.1 0.64 24 288.3 19.65 Ave 61.13 14 59.8 1.70 51 34.5 0.64 23 322.9 31.05 +/- 2.38 2 2.9 0.21 5 2.0 0.12 3 53.5 8.07 Min 56.82 10 53.5 1.39 34 28.9 0.47 16 218.1 19.65 Max 64.27 19 64.5 2.13 58 37.3 1.04 29 455.1 44.87 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 9 0.90 1.16 ++++ +++*+ # peak 461 # SUP 4.87 HN ILE 61 - HB2 HIS 69 # SUP 0.78 Upper HN ALA 57 - HB2 PHE 60 5.10 13 1.31 2.13 ++++ + + ++++ + *+ # peak 480 # SUP 1.12 HB2 ASP- 42 - HN ALA 57 # SUP 0.02 Upper HN LEU 82 - HB3 GLU- 85 3.58 9 0.78 1.75 *+ + + + + +++ # peak 532 # SUP 0.85 HG LEU 54 - HN LEU 82 # SUP 1.24 HD3 LYS+ 77 - HN LEU 82 # SUP 0.70 HD3 LYS+ 73 - HN LEU 82 # SUP 0.02 Upper HG2 LYS+ 77 - HN LEU 79 3.67 8 0.82 1.03 + + + ++ * + + # peak 578 # SUP 2.58 QB ALA 57 - HN LEU 79 # SUP 0.66 Upper HN TYR 59 - HB2 PHE 60 4.71 10 0.88 1.22 * + + +++++ + + # peak 821 # SUP 7.28 HB3 HIS 51 - HN TYR 59 # SUP 0.19 Upper HA GLN 89 - HB3 GLU- 90 3.61 11 0.89 1.62 + ++++*++++ + # peak 683 # SUP 1.92 HA CYS 56 - HB3 GLU- 90 # SUP 0.02 HA VAL 84 - HB3 GLU- 90 # SUP 0.02 Upper HA LEU 54 - HB3 LEU 66 3.35 10 0.82 1.48 + ++++* + ++ + # peak 1349 # SUP 7.37 HA LEU 54 - HB2 ARG+ 78 # SUP 1.26 HB2 ARG+ 78 - HA GLN 81 # SUP 0.94 Upper HA PHE 70 - QE PHE 70 3.66 19 1.19 1.50 ++ ++++++++*++++++++ # peak 1512 # SUP 5.69 Upper HA PHE 70 - HZ PHE 70 5.26 20 1.19 1.53 +++++++++++*++++++++ # peak 1516 # SUP 5.25 Upper HB3 TYR 59 - HB2 PHE 60 3.45 9 0.86 1.42 +* ++ +++ + + # peak 1773 # SUP 9.28 HD2 ARG+ 58 - HB3 TYR 59 # SUP 5.63 HB2 CYS 53 - HB3 TYR 59 # SUP 1.69 HB3 TYR 59 - HB3 ASP- 62 # SUP 0.72 Upper HB THR 68 - HN PHE 70 3.90 18 1.12 1.40 +++ +*++++++++++ +++ # peak 2036 # SUP 2.94 HB THR 64 - HN PHE 70 # SUP 0.02 HB THR 64 - HN GLN 81 # SUP 0.02 HN GLY 49 - HB THR 64 # SUP 0.02 HN ALA 57 - HB THR 64 # SUP 0.02 Upper HA LYS+ 67 - QE PHE 70 3.80 6 0.53 1.40 * + + + + + # peak 170 # SUP 7.04 HB3 SER 63 - QE PHE 70 # SUP 0.02 Upper HB2 PHE 60 - QE PHE 70 4.25 8 0.79 1.33 + + *+++ ++ # peak 171 # SUP 1.52 HB3 PHE 60 - QE PHE 70 # SUP 0.75 QE PHE 70 - HE3 LYS+ 73 # SUP 0.02 QE PHE 70 - HB2 TYR 87 # SUP 0.02 Upper HG LEU 50 - HN TYR 59 4.22 7 0.69 1.87 ++ ++ + + * # peak 45 # SUP 2.13 HN TYR 59 - HB3 LEU 79 # SUP 3.59 HN TYR 59 - HD2 LYS+ 77 # SUP 0.02 HN TYR 59 - HG2 LYS+ 73 # SUP 0.02 HE1 HIS 69 - QD2 LEU 79 # SUP 2.81 Angle PHI PHE 41 238.00 286.00 9 5.41 11.47 + + ++ ++ *++ Angle PSI ASP- 42 118.00 152.00 8 5.07 19.40 +++ + + * + + Angle PSI PRO 46 122.00 150.00 6 4.64 10.32 + ++* ++ Angle PHI HIS 51 235.00 277.00 6 2.96 19.30 * + ++ + + Angle PSI HIS 51 112.00 150.00 11 8.13 38.18 + + ++ *++ ++++ Angle PSI ARG+ 52 129.00 163.00 8 7.64 41.44 ++*+ + + ++ Angle PSI CYS 53 118.00 150.00 7 4.01 19.75 ++*+ + ++ Angle PSI LEU 54 313.00 343.00 8 6.45 25.46 + +* ++ + + + Angle PHI ALA 55 283.00 303.00 7 5.94 34.85 * + + +++ + Angle PSI ALA 55 318.00 342.00 7 4.92 15.20 + + +++* + Angle PHI ARG+ 58 210.00 254.00 15 8.14 21.20 +++++ ++++*++ +++ Angle PSI ARG+ 58 142.00 170.00 17 19.52 43.21 ++++++++++++ +++ *+ Angle PHI TYR 59 206.00 254.00 13 10.73 44.87 +++++ +++ +*+ + + Angle PSI TYR 59 122.00 168.00 7 3.97 15.96 + * ++++ + Angle PHI PHE 60 220.00 256.00 7 5.75 24.80 + * ++ + + + Angle PSI PHE 60 142.00 176.00 14 10.87 38.59 ++ +++++++++ + *+ Angle PHI THR 64 280.00 300.00 13 7.64 25.29 + + ++++* + +++ ++ Angle PSI THR 64 309.00 329.00 8 4.40 16.31 + + ++ * + ++ Angle PHI ASN 65 287.00 307.00 7 3.83 13.01 + + ++ *+ + Angle PHI LEU 66 285.00 305.00 10 6.15 15.83 + + ++++* + ++ Angle PSI LEU 66 307.00 327.00 9 7.11 27.70 ++ + *++ ++ + Angle PHI LYS+ 67 285.00 305.00 8 5.18 25.49 + +++ * + + + Angle PSI LYS+ 67 317.00 337.00 6 2.75 10.29 * + + ++ + Angle PSI THR 68 309.00 329.00 7 3.69 15.93 + ++ + +*+ Angle PHI HIS 69 285.00 305.00 13 7.94 17.42 + + *++ ++++ ++ + + Angle PSI HIS 69 311.00 331.00 6 4.78 20.09 *++ + + + Angle PHI PHE 70 266.00 302.00 16 12.31 25.45 + ++++++ ++++ ++ *++ Angle PSI PHE 70 329.00 5.00 15 9.37 19.66 ++ + ++ ++++++* +++ Angle PSI LYS+ 73 314.00 334.00 10 5.51 18.63 + ++ + + * + +++ Angle PHI ASP- 74 285.00 305.00 11 6.69 13.37 + *+ + +++ ++ + + Angle PHI HIS 75 286.00 306.00 12 8.64 26.16 ++++ +++ + ++ *+ Angle PSI LYS+ 76 310.00 330.00 13 6.25 15.44 + +++++ +++ +* + + Angle PHI LYS+ 77 285.00 305.00 10 6.11 15.92 + +*++ + +++ + Angle PHI ARG+ 78 287.00 307.00 11 6.38 17.41 + +++++ + + * ++ Angle PSI ARG+ 78 312.00 332.00 7 6.65 28.25 + + *+ ++ + Angle PHI LEU 79 285.00 305.00 6 4.66 19.73 ++ +* + + Angle PSI LEU 79 310.00 330.00 11 8.13 19.73 +++* ++ + ++ + + Angle PHI LYS+ 80 286.00 306.00 8 4.97 14.04 ++ +* + + + + Angle PSI GLN 81 312.00 338.00 12 5.98 16.45 ++ + + ++ *+++++ Angle PHI LEU 82 271.00 301.00 7 4.53 18.67 + + + + + + * Angle PSI GLN 89 305.00 355.00 11 6.43 15.86 ++ *+++ +++ + + Angle PHI GLU- 90 283.00 303.00 12 6.44 15.31 +++ +++* +++ + + 14 violated distance constraints. 42 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 3.56 +/- 0.94 A (2.45..5.72 A) Average heavy atom RMSD to mean : 4.06 +/- 0.94 A (2.91..6.28 A)