Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 69.75 37 62.6 2.10 60 38.9 0.85 22 308.8 28.42 2 69.95 39 64.7 1.49 70 44.5 0.61 24 333.1 28.51 3 69.96 41 66.5 1.54 59 44.3 0.72 22 295.0 26.87 4 72.68 38 68.7 2.32 61 41.3 0.70 21 315.5 28.02 5 74.19 34 65.5 2.10 66 43.8 0.83 27 377.3 30.59 6 76.37 39 70.7 2.27 66 47.3 0.64 23 305.9 27.57 7 76.57 37 72.2 2.42 61 41.3 0.71 22 314.3 22.99 8 76.86 37 71.9 1.81 54 38.7 0.61 23 371.6 48.94 9 77.48 33 69.0 2.40 73 46.7 0.66 18 277.6 28.14 10 78.27 38 71.6 2.12 68 42.9 0.78 24 312.7 26.51 11 78.33 41 70.9 2.65 74 44.0 0.66 24 329.1 30.55 12 78.42 43 72.1 2.60 59 39.1 0.67 22 289.3 28.06 13 79.10 38 71.2 1.88 75 44.3 0.67 24 368.8 33.75 14 80.62 38 65.2 2.53 72 47.4 0.87 24 327.2 31.11 15 80.66 38 71.9 2.08 73 47.2 0.73 30 376.9 29.73 16 80.73 39 70.2 2.04 76 48.3 0.50 25 367.7 26.67 17 81.64 40 71.7 2.35 76 50.0 0.67 24 325.0 28.99 18 82.05 42 71.5 2.19 65 47.2 0.62 23 312.4 30.99 19 82.36 42 69.2 2.36 78 48.1 0.85 25 331.8 23.51 20 82.36 42 72.7 2.28 91 50.4 0.59 22 324.5 32.13 Ave 77.42 39 69.5 2.18 69 44.8 0.70 23 328.2 29.60 +/- 4.06 3 2.9 0.31 8 3.5 0.10 2 29.0 5.12 Min 69.75 33 62.6 1.49 54 38.7 0.50 18 277.6 22.99 Max 82.36 43 72.7 2.65 91 50.4 0.87 30 377.3 48.94 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 ASP- 36 - HB3 PRO 37 4.33 12 0.59 0.92 ++++ +* + +++++ # peak 95 # SUP 3.35 Upper HN GLU- 90 - HA ALA 92 3.35 12 0.77 1.45 ++* + +++ +++++ # peak 203 # SUP 0.54 HN GLU- 90 - HA ARG+ 94 # SUP 0.02 Upper HA ARG+ 52 - HN PHE 60 4.57 11 1.20 2.65 + + ++ +*++ ++ + # peak 317 # SUP 1.52 Upper HN PHE 60 - QE PHE 60 4.85 7 0.31 1.02 +++ *+ + + # peak 319 # SUP 5.42 Upper HN HIS 51 - HN PHE 60 5.33 9 0.43 1.26 + ++ + +* ++ + # peak 324 # SUP 3.01 HN PHE 60 - HN ASN 65 # SUP 0.83 Upper HN ASN 38 - HA PHE 41 3.52 16 0.96 1.69 + ++++ +++++++ *+++ # peak 337 # SUP 1.27 Upper HG3 ARG+ 71 - HN LYS+ 73 4.54 9 0.54 0.90 + + +*+ ++++ # peak 407 # SUP 1.60 HN LYS+ 73 - HB3 LYS+ 77 # SUP 0.25 HB3 LYS+ 67 - HN LYS+ 73 # SUP 0.02 Upper HB3 TYR 59 - HN ILE 61 4.55 16 0.75 1.20 +++++++++ *+ +++++ # peak 461 # SUP 3.56 HN ILE 61 - HB2 HIS 69 # SUP 0.45 Upper HN ASP- 42 - HA ASP- 44 5.00 18 0.89 1.29 +++++ +* +++++++++++ # peak 506 # SUP 1.70 Upper HG2 LYS+ 77 - HN LEU 79 3.73 15 0.80 1.26 ++++ ++ ++*++ +++ + # peak 578 # SUP 2.49 QB ALA 57 - HN LEU 79 # SUP 0.02 Upper HN ARG+ 52 - HB2 LEU 79 4.27 16 1.24 2.53 ++ ++ ++ ++ +*++++++ # peak 739 # SUP 4.90 Upper HA PRO 43 - HN LEU 45 4.72 10 0.48 1.10 ++ +* +++ ++ + # peak 789 # SUP 2.28 Upper HN TYR 59 - HB3 LEU 79 4.45 10 0.63 2.11 ++ + ++ + ++* + # peak 817 # SUP 3.00 HG LEU 50 - HN TYR 59 # SUP 1.97 Upper HN TYR 59 - HB2 PHE 60 4.77 8 0.61 1.14 *+ + ++ + + + # peak 821 # SUP 5.36 HB3 HIS 51 - HN TYR 59 # SUP 0.17 Upper HN HIS 69 - HZ PHE 70 4.93 8 0.55 1.21 ++ *+ + + + + # peak 1234 # SUP 5.43 Upper HN PHE 41 - HB2 ASP- 42 5.36 11 0.57 0.83 +++ + * ++++++ # peak 1511 # SUP 3.04 HB3 ASP- 36 - HN PHE 41 # SUP 0.21 Upper HA PRO 118 - HG3 GLU- 119 2.99 20 0.80 0.83 ++++++++++++*+++++++ # peak 60 # SUP 4.00 Upper HA GLU- 40 - HG2 LYS+ 80 3.93 14 0.72 1.65 + ++ ++ ++++ * ++++ # peak 279 # SUP 0.77 HA GLU- 40 - HG3 LYS+ 80 # SUP 1.20 HA GLU- 40 - HD2 LYS+ 80 # SUP 1.75 Upper HB3 SER 72 - HB3 LYS+ 73 3.22 20 0.77 0.89 ++*+++++++++++++++++ # peak 638 # SUP 3.05 HA SER 72 - HB3 LYS+ 73 # SUP 3.22 HA ARG+ 71 - HB3 LYS+ 73 # SUP 0.74 HB3 SER 72 - HB3 LYS+ 76 # SUP 1.39 Upper HB2 LEU 54 - HB3 LEU 66 3.01 7 0.40 1.24 *+ ++ + + + # peak 1109 # SUP 6.03 HB3 LEU 54 - HB3 LEU 66 # SUP 6.31 Upper HG LEU 54 - HB3 LEU 66 3.39 6 0.30 1.03 ++ + * + + # peak 1110 # SUP 5.67 Upper HA LEU 54 - HB3 LEU 66 3.86 6 0.45 1.04 + ++ *+ + # peak 1346 # SUP 5.67 HB3 LEU 66 - HB THR 68 # SUP 3.12 HA ALA 55 - HB3 LEU 66 # SUP 3.64 HB THR 64 - HB3 LEU 66 # SUP 3.23 Upper HA LEU 54 - HB3 LEU 66 3.35 8 0.54 1.00 + ++ ++ + +* # peak 1349 # SUP 5.67 HA GLU- 93 - HB3 ARG+ 94 # SUP 3.20 Upper HA PHE 70 - HZ PHE 70 5.26 20 1.20 1.42 +++++++++++++++*++++ # peak 1516 # SUP 4.69 Upper HA PHE 60 - HB ILE 61 4.93 9 0.50 0.91 ++ + ++* + ++ # peak 1577 # SUP 6.19 HA TYR 59 - HB ILE 61 # SUP 1.60 Upper HB3 PHE 41 - HA ASP- 44 5.12 16 0.86 1.52 +++ +++ ++++ ++*+ ++ # peak 1613 # SUP 0.89 HB2 PHE 41 - HA ASP- 44 # SUP 1.28 Upper HB3 PHE 41 - HN LEU 50 4.12 15 0.80 1.74 ++++ +*+ + ++++ +++ # peak 1616 # SUP 2.87 HB2 PHE 41 - HN LEU 50 # SUP 2.76 Upper QB ALA 55 - HB3 LEU 66 4.56 18 1.12 1.61 ++++++++++++*+ +++ + # peak 1721 # SUP 3.84 Upper HD2 ARG+ 58 - HB2 TYR 59 3.26 9 0.47 1.44 + ++ + *+ ++ + # peak 1772 # SUP 6.14 HB2 TYR 59 - HB2 PHE 60 # SUP 5.23 HB2 CYS 53 - HB2 TYR 59 # SUP 1.25 Upper HD2 ARG+ 58 - HB3 TYR 59 3.45 7 0.47 1.02 + +* + ++ + # peak 1773 # SUP 6.53 HB3 TYR 59 - HB2 PHE 60 # SUP 8.12 HB2 CYS 53 - HB3 TYR 59 # SUP 1.81 Upper HA LEU 45 - HB2 TYR 59 5.13 10 0.69 1.63 ++* + +++ + + + # peak 1779 # SUP 2.04 Upper HA HIS 51 - HG LEU 66 4.09 6 0.62 1.71 * + ++ ++ # peak 1897 # SUP 2.12 Upper HG LEU 66 - QD PHE 70 4.16 7 0.55 0.96 + + ++ * + + # peak 1902 # SUP 3.50 HG LEU 66 - HN HIS 69 # SUP 6.74 Upper HG LEU 66 - HN LYS+ 67 4.55 10 0.57 0.99 + *+ ++++ ++ + # peak 1903 # SUP 8.59 Upper HA ARG+ 58 - HG LEU 79 4.46 14 0.96 2.12 +++ +++*+++ +++ + # peak 1918 # SUP 2.28 Upper QE PHE 60 - HB3 HIS 69 5.36 10 0.48 1.25 + ++ *+++ ++ + # peak 1942 # SUP 1.50 Upper HB2 HIS 69 - HZ PHE 70 5.50 7 0.44 1.37 + + + *+ ++ # peak 1945 # SUP 4.39 Upper QE PHE 60 - HB2 HIS 69 5.50 10 0.57 1.54 + ++ *+++ ++ + # peak 1946 # SUP 3.10 Upper HG3 ARG+ 71 - HB3 HIS 75 3.78 6 0.42 1.02 ++ + *+ + # peak 2027 # SUP 1.94 HG3 ARG+ 71 - HB2 HIS 75 # SUP 1.31 HB2 HIS 75 - HB3 ARG+ 94 # SUP 0.08 Upper HB THR 68 - HN PHE 70 3.90 20 1.00 1.45 +++++++++++++++*++++ # peak 2036 # SUP 2.96 Upper HG LEU 66 - QD PHE 70 4.81 14 0.73 1.21 + ++ ++ ++++* ++++ # peak 139 # SUP 3.50 Upper QD PHE 70 - QD2 LEU 79 5.21 7 0.56 1.29 + + + + + + * # peak 140 # SUP 0.75 Upper QE PHE 60 - HN LEU 66 4.67 6 0.51 1.25 + + ++ + * # peak 148 # SUP 3.20 QE PHE 60 - HN ARG+ 71 # SUP 0.24 Upper HN LEU 66 - QE PHE 70 4.57 6 0.49 1.41 + + + *+ + # peak 166 # SUP 3.76 Upper HB2 PHE 60 - QE PHE 70 4.09 16 0.94 1.59 + ++++++ ++++ +++*+ # peak 171 # SUP 0.66 HB3 PHE 60 - QE PHE 70 # SUP 0.63 Angle PHI PHE 41 238.00 286.00 15 12.56 30.59 ++++* + +++++ ++++ Angle PSI PHE 41 114.00 136.00 14 13.20 48.94 ++ + +* ++++++ ++ + Angle PHI ASP- 42 231.00 279.00 6 3.38 28.83 + * ++ + + Angle PSI ASP- 42 118.00 152.00 20 24.58 31.28 ++++++++++++*+++++++ Angle PSI PRO 46 122.00 150.00 6 3.60 19.29 + ++ + +* Angle PHI HIS 51 235.00 277.00 12 6.77 19.40 + + +++ *++++++ Angle PSI HIS 51 112.00 150.00 9 5.05 14.57 + *+ + +++ + + Angle PSI ARG+ 52 129.00 163.00 12 9.42 26.67 + + ++ ++++ +++* Angle PHI CYS 53 265.00 307.00 13 9.21 23.12 *+ + + +++++++++ Angle PHI LEU 54 289.00 309.00 10 6.30 18.08 + +* ++++ ++ + Angle PHI ALA 55 283.00 303.00 9 8.34 28.51 *+ +++ +++ + Angle PSI ALA 55 318.00 342.00 9 6.56 24.78 +++ ++ + +* + Angle PHI ARG+ 58 210.00 254.00 9 5.25 18.64 + ++ +++ ++* Angle PSI ARG+ 58 142.00 170.00 11 15.34 33.75 + ++ +++* + ++ + Angle PHI TYR 59 206.00 254.00 12 9.90 29.57 +++ ++ + ++ * + ++ Angle PHI PHE 60 220.00 256.00 14 10.33 26.89 + *+ ++ ++++ + ++++ Angle PSI PHE 60 142.00 176.00 9 4.92 19.56 + ++ * + + +++ Angle PHI THR 64 280.00 300.00 11 4.94 10.25 ++ +++ + ++ *+ + Angle PHI ASN 65 287.00 307.00 10 5.32 11.69 ++ +* + +++ + + Angle PSI ASN 65 309.00 335.00 8 4.08 13.72 + + + +* + ++ Angle PSI LEU 66 307.00 327.00 12 5.69 10.99 +++ *+++ + +++ + Angle PHI LYS+ 67 285.00 305.00 18 11.97 17.59 +++++++++++++ +*+++ Angle PHI THR 68 284.00 304.00 8 4.21 11.24 ++ + + * + + + Angle PHI HIS 69 285.00 305.00 7 4.28 12.08 ++ + * + + + Angle PSI HIS 69 311.00 331.00 12 6.01 11.31 + *+ + + ++++ + ++ Angle PHI PHE 70 266.00 302.00 6 6.32 23.36 ++ * + + + Angle PSI PHE 70 329.00 5.00 9 7.37 23.67 +++ ++ + + * + Angle PHI LYS+ 73 291.00 311.00 11 5.80 15.95 ++ +*+ + ++ ++ + Angle PHI ASP- 74 285.00 305.00 9 4.46 11.66 + + * + + +++ + Angle PSI ASP- 74 308.00 328.00 7 3.96 15.31 +* ++ + + + Angle PSI LYS+ 76 310.00 330.00 12 7.54 23.51 + ++ + ++ ++++ *+ Angle PHI LYS+ 77 285.00 305.00 9 4.62 11.91 +++ + ++ + + * Angle PHI ARG+ 78 287.00 307.00 12 6.23 24.55 +++ +++ + ++ * ++ Angle PHI LEU 79 285.00 305.00 8 3.84 13.75 + +* + ++ ++ Angle PSI LEU 79 310.00 330.00 20 13.32 20.71 ++++++++++++++++++*+ Angle PHI LYS+ 80 286.00 306.00 12 6.10 12.42 + ++ ++ ++ *++ ++ Angle PHI GLU- 90 283.00 303.00 10 6.01 12.53 + + ++ ++ +++* Angle PSI GLU- 90 311.00 331.00 9 4.23 10.28 ++ + +++ + +* 45 violated distance constraints. 38 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 3.11 +/- 1.22 A (1.86..5.38 A) Average heavy atom RMSD to mean : 3.68 +/- 1.31 A (2.46..6.25 A)