Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 42.40 23 46.2 1.62 37 29.4 0.58 20 280.2 35.09 2 42.47 25 47.4 1.80 41 28.9 0.39 19 263.6 39.21 3 44.40 20 51.7 1.60 43 31.2 0.54 19 264.5 29.85 4 45.30 24 48.5 1.24 42 27.4 0.80 20 305.4 36.72 5 46.15 23 53.5 1.11 46 34.2 0.47 19 281.7 43.99 6 46.31 25 52.8 1.17 43 28.8 0.64 16 243.3 35.80 7 46.66 16 47.1 1.91 41 30.3 0.80 22 288.0 35.84 8 46.70 25 51.0 1.64 40 26.6 0.72 15 266.6 35.86 9 46.95 25 49.5 1.44 36 28.5 0.50 17 279.0 42.17 10 47.47 17 50.6 1.92 36 25.1 0.55 14 263.0 42.21 11 48.48 23 48.3 1.69 41 28.8 0.66 25 320.3 41.79 12 48.62 22 51.9 1.60 43 31.5 0.71 17 259.9 33.34 13 48.86 25 51.4 1.52 40 29.1 0.67 21 304.6 37.59 14 49.20 24 55.5 1.29 41 30.1 0.51 22 326.6 29.51 15 49.75 31 54.0 1.71 37 27.7 0.40 17 238.6 30.48 16 49.96 27 53.4 1.38 47 30.1 0.58 15 228.0 24.20 17 50.07 26 50.6 1.82 41 28.4 0.49 14 268.4 44.13 18 50.15 26 51.0 1.29 44 32.9 0.55 20 316.5 38.03 19 50.50 24 53.8 1.68 39 32.6 0.80 19 242.7 25.27 20 50.51 28 50.7 1.48 43 28.7 0.69 23 333.4 35.30 Ave 47.55 24 50.9 1.54 41 29.5 0.60 19 278.7 35.82 +/- 2.45 3 2.5 0.23 3 2.1 0.12 3 29.9 5.61 Min 42.40 16 46.2 1.11 36 25.1 0.39 14 228.0 24.20 Max 50.51 31 55.5 1.92 47 34.2 0.80 25 333.4 44.13 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 - HN ASN 65 5.27 17 0.85 1.18 ++ +++++*+ ++++++++ # peak 324 # SUP 0.02 HN HIS 51 - HN PHE 60 # SUP 0.02 HN ASN 65 - HN ASP- 74 # SUP 0.02 HN HIS 51 - HN ASP- 74 # SUP 0.02 Upper HN HIS 51 - HB2 PHE 60 5.23 6 0.46 0.86 + + + + *+ # peak 441 # SUP 2.45 HB3 PHE 41 - HN HIS 51 # SUP 2.02 HB2 PHE 41 - HN HIS 51 # SUP 1.44 Upper HB3 TYR 59 - HN ILE 61 4.49 20 1.01 1.22 ++++++++*+++++++++++ # peak 461 # SUP 3.87 HN ILE 61 - HB2 HIS 69 # SUP 0.63 Upper HG3 ARG+ 78 - HN LYS+ 80 3.86 12 0.70 1.04 ++ +++++ + *+ ++ # peak 551 # SUP 3.56 HN LYS+ 80 - HB3 GLU- 90 # SUP 0.34 Upper HG2 LYS+ 77 - HN LEU 79 3.68 20 0.86 1.38 +++++++++++++++*++++ # peak 578 # SUP 2.88 Upper HN LEU 50 - HB3 ARG+ 52 4.95 6 0.42 0.96 + ++ * + + # peak 602 # SUP 0.57 HN LEU 50 - HB2 LEU 79 # SUP 0.02 HN LEU 50 - HG2 ARG+ 78 # SUP 0.02 Upper HB3 CYS 53 - HN ARG+ 58 4.81 9 0.43 0.73 + + + +++* + + # peak 661 # SUP 1.21 HN ARG+ 58 - HB2 PHE 60 # SUP 2.85 Upper HN ARG+ 52 - HB2 LEU 79 4.22 8 0.49 1.32 + + ++ + ++ * # peak 739 # SUP 6.63 HN ARG+ 52 - HG2 ARG+ 78 # SUP 2.82 Upper HG LEU 50 - HN TYR 59 4.40 13 1.01 1.91 + + * +++ + ++++++ # peak 817 # SUP 2.23 HN TYR 59 - HB3 LEU 79 # SUP 0.75 Upper HN TYR 59 - HB2 PHE 60 4.72 12 0.63 0.91 ++*+++ + +++ + + # peak 821 # SUP 5.75 HB3 HIS 51 - HN TYR 59 # SUP 0.23 Upper HN ASP- 44 - HG LEU 45 4.75 8 0.53 1.00 + + + +++ + * # peak 844 # SUP 3.78 Upper HN HIS 69 - HZ PHE 70 4.87 16 0.71 1.15 + + *++++++++++++ + # peak 1234 # SUP 4.78 Upper HA LEU 50 - QD2 LEU 50 3.26 6 0.39 0.84 + + + + *+ # peak 319 # SUP 4.97 Upper HB3 SER 72 - HB3 LYS+ 73 3.08 16 0.70 0.95 ++++++ ++++ +++++* # peak 638 # SUP 2.51 HA SER 72 - HB3 LYS+ 73 # SUP 3.75 HB3 SER 72 - HB3 LYS+ 76 # SUP 1.40 HA ARG+ 71 - HB3 LYS+ 73 # SUP 0.73 Upper HG LEU 54 - HB3 LEU 66 3.24 8 0.51 1.06 ++ + +*+ + + # peak 1110 # SUP 5.59 Upper HA LEU 54 - HB3 LEU 66 3.21 7 0.43 1.01 + ++* + + + # peak 1349 # SUP 7.34 Upper HB3 LYS+ 67 - HB3 PHE 70 4.56 9 0.59 0.87 +* + + +++++ # peak 1507 # SUP 2.38 HB3 LEU 66 - HB3 PHE 70 # SUP 2.74 Upper HA PHE 60 - HB ILE 61 4.72 12 0.53 0.94 +++ + + ++ +++*+ # peak 1577 # SUP 6.10 HA TYR 59 - HB ILE 61 # SUP 1.66 Upper QB ALA 55 - HB3 LEU 66 4.37 14 0.77 1.60 *+++ + +++++++ + + # peak 1721 # SUP 3.77 Upper HB3 PRO 46 - HB2 TYR 59 5.31 6 0.47 1.01 ++* ++ + # peak 1771 # SUP 2.54 Upper HD2 ARG+ 58 - HB2 TYR 59 3.12 13 0.70 1.37 +++ + ++* + +++++ # peak 1772 # SUP 6.15 HB2 TYR 59 - HB2 PHE 60 # SUP 5.49 Upper HD2 ARG+ 58 - HB3 TYR 59 3.30 20 1.21 1.92 +++++++++*++++++++++ # peak 1773 # SUP 6.48 HB3 TYR 59 - HB2 PHE 60 # SUP 8.48 Upper HA THR 64 - HB3 LYS+ 67 3.64 12 0.56 1.14 + + +++*++ +++ + # peak 1880 # SUP 2.45 HA THR 64 - HB3 LEU 66 # SUP 2.26 Upper HD3 ARG+ 78 - HG LEU 79 4.04 6 0.44 1.05 +* + + ++ # peak 1951 # SUP 4.19 HD3 ARG+ 58 - HG LEU 79 # SUP 0.02 Upper HA2 GLY 48 - HN LEU 50 4.81 8 0.54 1.02 ++ ++ +++* # peak 2085 # SUP 3.57 Upper HA LEU 66 - HA HIS 69 4.61 10 0.58 0.93 ++ + +*++ + + + # peak 2178 # SUP 2.23 Upper HA LYS+ 73 - HG2 LYS+ 77 4.08 6 0.49 0.73 +++ *+ + # peak 2187 # SUP 3.26 HA LYS+ 73 - HG2 ARG+ 78 # SUP 1.35 Upper HN TYR 59 - QD1 LEU 79 4.88 9 0.48 1.52 ++ ++ + *++ + # peak 2202 # SUP 0.58 HE1 HIS 75 - QD1 LEU 79 # SUP 0.32 Upper QE PHE 60 - HN LEU 66 5.27 7 0.47 0.84 + +*+ ++ + # peak 148 # SUP 2.87 QE PHE 60 - HN ARG+ 71 # SUP 0.24 Upper QE PHE 60 - HZ PHE 70 5.50 10 0.70 1.62 * ++ ++ + + ++ + # peak 174 # SUP 1.73 QE TYR 59 - HZ PHE 70 # SUP 0.35 Angle PHI PHE 41 238.00 286.00 17 11.12 24.13 ++ ++++++++++++*++ Angle PSI PHE 41 114.00 136.00 15 7.17 13.09 +++ *++ +++ +++ +++ Angle PSI PRO 46 122.00 150.00 11 6.10 13.82 +++*++ + + ++ + Angle PHI HIS 51 235.00 277.00 8 3.99 14.11 * ++ + ++ ++ Angle PSI HIS 51 112.00 150.00 11 6.09 21.52 + +++++ +++ +* Angle PSI ARG+ 52 129.00 163.00 19 18.30 28.83 +++++++++++++*++++ + Angle PSI CYS 53 118.00 150.00 8 3.99 9.80 ++*+ + + + + Angle PHI LEU 54 289.00 309.00 8 3.85 15.34 + + +++++* Angle PHI ARG+ 58 210.00 254.00 16 7.03 12.24 + ++ ++++++++*+ + ++ Angle PSI ARG+ 58 142.00 170.00 20 32.68 43.99 ++++*+++++++++++++++ Angle PHI TYR 59 206.00 254.00 18 10.22 18.61 ++++++++++++++ +*++ Angle PHI PHE 60 220.00 256.00 20 30.78 44.13 ++++++++++++++++*+++ Angle PSI PHE 60 142.00 176.00 17 13.60 27.23 +++++ +*+++++++ +++ Angle PHI LEU 66 285.00 305.00 7 3.49 11.68 ++ *+ + ++ Angle PSI THR 68 309.00 329.00 18 13.55 21.03 + ++ ++++++++++++++* Angle PSI HIS 69 311.00 331.00 6 3.03 8.27 *+ ++ + + Angle PHI PHE 70 266.00 302.00 8 4.44 11.21 + ++*+ + + + Angle PSI PHE 70 329.00 5.00 13 6.31 16.58 +++++ + +++++ + * Angle PHI ASP- 74 285.00 305.00 10 5.07 9.50 + ++ + ++ +* + + Angle PHI HIS 75 286.00 306.00 20 14.42 19.51 +++++++++++++++++*++ Angle PSI LYS+ 76 310.00 330.00 14 6.00 9.35 +++++++ +++ *+ ++ Angle PHI LYS+ 77 285.00 305.00 7 3.44 12.12 + ++ + * ++ Angle PHI ARG+ 78 287.00 307.00 17 9.09 18.37 +++++++ ++ +++*++++ Angle PSI LEU 79 310.00 330.00 18 13.02 25.35 *++++ +++++++++++++ 30 violated distance constraints. 24 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 1.01 +/- 0.26 A (0.68..1.76 A) Average heavy atom RMSD to mean : 1.54 +/- 0.24 A (1.18..2.14 A)