Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 31.34 15 38.0 1.13 28 21.6 0.52 24 280.3 19.05 2 32.38 17 36.2 1.15 28 21.9 0.57 22 304.7 23.78 3 32.71 15 34.6 1.43 25 21.2 0.46 22 283.6 40.59 4 33.92 19 39.9 1.25 25 23.1 0.50 22 258.6 21.69 5 34.10 23 39.4 1.22 32 23.8 0.68 19 198.7 16.16 6 34.10 20 39.5 1.44 31 24.0 0.46 20 217.3 14.50 7 34.51 20 37.6 1.67 30 23.1 0.55 19 252.1 20.46 8 34.62 16 38.7 1.37 38 27.4 0.46 23 243.7 22.12 9 34.71 21 38.5 1.34 27 21.4 0.45 23 275.3 18.96 10 34.76 21 38.2 1.26 37 26.5 0.61 19 241.9 24.04 11 34.85 19 38.2 1.24 33 24.5 0.54 17 244.1 20.16 12 34.92 18 42.5 1.40 29 23.9 0.48 18 193.3 13.86 13 35.38 17 40.8 1.30 32 25.9 0.52 18 229.4 18.88 14 35.41 21 40.8 1.33 33 24.3 0.68 19 226.0 19.31 15 35.47 18 40.7 1.20 31 25.8 0.70 17 223.6 25.12 16 35.61 16 40.4 1.42 31 24.9 0.62 18 271.7 26.15 17 35.62 17 42.8 1.17 34 24.7 0.49 21 261.3 18.63 18 35.70 22 40.2 1.36 33 25.6 0.54 20 236.5 18.20 19 35.85 22 40.2 1.38 31 24.9 0.49 13 192.0 20.02 20 36.02 21 40.7 1.43 26 25.9 0.57 16 213.3 17.11 Ave 34.60 19 39.4 1.32 31 24.2 0.54 20 242.4 20.94 +/- 1.21 2 1.9 0.12 3 1.7 0.08 3 30.7 5.52 Min 31.34 15 34.6 1.13 25 21.2 0.45 13 192.0 13.86 Max 36.02 23 42.8 1.67 38 27.4 0.70 24 304.7 40.59 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.60 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HN PHE 60 - HB ILE 61 4.83 8 0.51 0.85 + *+ +++ ++ # peak 325 # SUP 5.87 HG3 PRO 46 - HN PHE 60 # SUP 0.71 Upper HA HIS 51 - HN PHE 60 4.96 17 0.85 1.44 + +++*++++++++ ++++ # peak 328 # SUP 0.60 Upper HB2 ARG+ 52 - HN LEU 54 4.88 10 0.53 1.36 ++ +++ + + + *+ # peak 400 # SUP 1.94 HN LEU 54 - HG2 LYS+ 67 # SUP 0.61 Upper HB3 TYR 59 - HN ILE 61 4.85 13 0.69 1.04 ++ ++++ ++* +++ + # peak 461 # SUP 4.04 Upper HN HIS 69 - HZ PHE 70 5.24 9 0.58 1.05 ++ + + *++ + + # peak 495 # SUP 4.06 Upper HG2 LYS+ 77 - HN LEU 79 3.91 17 0.77 1.38 ++ ++++++++++++ +*+ # peak 578 # SUP 2.63 Upper HN GLY 47 - HA1 GLY 49 4.93 11 0.61 0.94 +++ ++ +*++ + + # peak 707 # SUP 1.93 Upper HN ARG+ 52 - HN CYS 53 3.79 9 0.55 0.68 + + + + ++* ++ # peak 741 # SUP 3.61 Upper HN TYR 59 - HB2 PHE 60 5.07 9 0.53 1.25 +*+ + +++ + + # peak 821 # SUP 8.87 Upper HA LYS+ 80 - HD3 LYS+ 80 3.74 9 0.59 0.94 *+ + + + ++ + + # peak 218 # SUP 5.33 HD3 LYS+ 76 - HA LYS+ 80 # SUP 0.39 Upper HG3 LYS+ 80 - HB2 LEU 82 3.38 17 0.87 1.22 ++++*++ + +++++++++ # peak 514 # SUP 1.02 HD2 LYS+ 80 - HB2 LEU 82 # SUP 1.17 HB3 ARG+ 52 - HB2 LEU 82 # SUP 0.02 Upper HB3 SER 72 - HB3 LYS+ 73 2.53 12 0.76 1.30 +++ + ++*++ +++ # peak 638 # SUP 2.41 HB3 SER 72 - HB3 LYS+ 76 # SUP 0.74 HA SER 72 - HB3 LYS+ 73 # SUP 3.80 HA ARG+ 71 - HB3 LYS+ 73 # SUP 0.62 Upper HA LEU 66 - HB3 LYS+ 67 4.65 20 0.91 1.11 ++++++++++++*+++++++ # peak 944 # SUP 5.66 Upper HD3 PRO 46 - HB2 ARG+ 52 4.90 6 0.34 0.93 *+ + ++ + # peak 955 # SUP 1.34 HD3 PRO 46 - HG LEU 50 # SUP 0.79 Upper HA ARG+ 52 - HG2 ARG+ 78 4.57 13 0.65 1.24 ++ +++ + *++++ + + # peak 1210 # SUP 2.06 HA ARG+ 52 - QB ALA 55 # SUP 0.86 Upper HA PHE 70 - HZ PHE 70 5.50 17 0.71 0.98 + + ++++ +++*+++++++ # peak 1516 # SUP 4.64 Upper HA TYR 59 - HG13 ILE 61 5.50 20 0.96 1.40 ++*+++++++++++++++++ # peak 1588 # SUP 3.39 Upper HA TYR 59 - HB3 ASN 65 5.50 20 1.08 1.43 +++++++++++++++++++* # peak 1781 # SUP 2.25 Upper HB2 PHE 60 - QE PHE 70 3.90 18 0.86 1.43 ++*+++ +++++++++++ + # peak 171 # SUP 0.75 HB3 PHE 60 - QE PHE 70 # SUP 0.60 Upper HB3 LYS+ 67 - HZ PHE 70 5.49 6 0.43 1.67 ++* + + + # peak 184 # SUP 2.63 Angle PSI PHE 41 114.00 136.00 16 8.66 14.70 +++ ++ +++*+ +++++ + Angle PHI ASP- 42 231.00 279.00 8 3.94 13.08 +++ ++ *++ Angle PSI PRO 46 122.00 150.00 8 5.57 24.04 + + + + * + + + Angle PSI HIS 51 112.00 150.00 9 5.01 19.52 +++ + + * + ++ Angle PSI CYS 53 118.00 150.00 10 5.98 16.30 + + ++ +++ *+ + Angle PHI LEU 54 289.00 309.00 8 4.04 13.46 + + +++ *+ + Angle PHI ALA 55 283.00 303.00 9 5.51 14.28 *++ ++ ++ ++ Angle PSI ARG+ 58 142.00 170.00 9 4.95 14.19 + ++++ + * ++ Angle PHI TYR 59 206.00 254.00 9 6.46 18.88 + + + + +*+ + + Angle PHI PHE 60 220.00 256.00 9 5.03 13.20 + + ++++ + *+ Angle PSI PHE 60 142.00 176.00 20 17.41 40.59 ++*+++++++++++++++++ Angle PSI THR 64 309.00 329.00 15 11.38 24.57 ++++ +++++++++* + Angle PHI ASN 65 287.00 307.00 13 8.62 15.66 ++++ +++ +++++ * Angle PSI ASN 65 309.00 335.00 7 3.49 11.25 * ++ +++ + Angle PHI LEU 66 285.00 305.00 18 11.25 20.46 + ++++*++++ ++++++++ Angle PSI LEU 66 307.00 327.00 7 3.37 11.33 ++*+ +++ Angle PHI LYS+ 67 285.00 305.00 8 3.80 9.81 ++ + ++ +*+ Angle PSI THR 68 309.00 329.00 10 5.18 12.60 ++ +++ ++++ * Angle PHI HIS 69 285.00 305.00 16 8.17 18.96 +++++ + *+++ ++++++ Angle PSI HIS 69 311.00 331.00 11 5.63 15.67 +* ++++ +++++ Angle PSI PHE 70 329.00 5.00 12 6.98 15.58 + + + +*++++ +++ Angle PHI ASP- 74 285.00 305.00 6 4.62 14.30 ++ + + * + Angle PSI LYS+ 77 308.00 328.00 15 7.73 14.07 ++ +*+ + +++ ++ ++++ Angle PHI ARG+ 78 287.00 307.00 6 3.83 12.32 + + + + * + Angle PSI ARG+ 78 312.00 332.00 7 4.10 10.41 + + +* + + + Angle PHI LEU 79 285.00 305.00 10 4.02 8.70 + +++*+ + + ++ Angle PSI LEU 79 310.00 330.00 19 8.67 14.95 ++++++++++* ++++++++ Angle PSI LYS+ 80 311.00 331.00 16 12.58 19.31 +++ +++++ +++* ++++ Angle PHI GLN 81 282.00 302.00 19 11.21 21.69 +++*+++++++ ++++++++ Angle PHI LEU 82 271.00 301.00 7 3.68 12.04 ++ + + + + * 20 violated distance constraints. 30 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 1.48 +/- 0.32 A (0.98..2.59 A) Average heavy atom RMSD to mean : 2.13 +/- 0.35 A (1.74..3.39 A)