Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 48.21 25 51.1 1.54 46 37.1 0.46 25 305.5 25.92 2 49.20 25 52.4 1.46 61 39.8 0.54 22 287.9 26.37 3 51.99 31 53.8 1.49 62 41.4 0.55 18 229.7 18.37 4 53.02 26 56.1 1.15 69 44.9 0.51 26 332.2 22.96 5 53.71 28 53.5 1.27 69 40.6 0.58 19 308.2 28.40 6 53.85 30 55.2 1.37 57 39.7 0.52 24 336.8 23.36 7 54.73 25 57.0 1.35 65 42.7 0.57 26 338.6 20.02 8 55.35 28 56.6 1.54 59 41.7 0.54 24 291.0 21.09 9 56.12 32 57.5 1.26 56 43.1 0.65 24 314.5 24.88 10 56.21 21 52.9 1.63 64 42.5 0.73 28 313.2 17.11 11 56.33 25 54.2 1.60 71 46.9 0.52 35 415.2 31.88 12 57.20 27 53.5 1.91 78 47.3 0.48 24 317.4 23.55 13 58.44 23 56.1 1.62 67 41.9 0.57 25 363.9 27.36 14 59.34 27 61.1 2.00 61 48.5 0.54 22 267.6 19.47 15 59.44 28 56.0 1.79 73 44.5 0.46 23 327.7 24.99 16 60.02 32 60.7 1.53 60 41.9 0.47 26 366.7 24.20 17 60.34 32 60.7 1.46 64 43.7 0.63 24 325.3 32.71 18 60.92 25 56.1 1.93 65 43.4 0.55 23 309.6 40.07 19 61.36 25 57.9 1.65 80 47.4 0.44 25 367.9 30.96 20 61.64 37 63.2 1.72 60 40.9 0.57 21 270.9 22.57 Ave 56.37 28 56.3 1.56 64 43.0 0.54 24 319.5 25.31 +/- 3.82 4 3.1 0.22 8 2.9 0.07 3 40.0 5.38 Min 48.21 21 51.1 1.15 46 37.1 0.44 18 229.7 17.11 Max 61.64 37 63.2 2.00 80 48.5 0.73 35 415.2 40.07 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 4.32 15 0.72 1.03 + +++ ++ +*+++++++ # peak 95 # SUP 3.70 Upper HN GLU- 90 - HA ARG+ 94 3.34 20 1.09 1.65 ++++++++++++++++++*+ # peak 203 # SUP 1.59 HN GLU- 90 - HA ALA 92 # SUP 1.50 Upper HN GLU- 40 - HG2 LYS+ 77 3.68 14 0.77 1.32 ++++ *+++ + +++ ++ # peak 273 # SUP 2.91 HN GLU- 40 - HG2 ARG+ 78 # SUP 2.39 HN GLU- 40 - HB2 LEU 79 # SUP 0.39 Upper HN PHE 60 - HB ILE 61 4.37 8 0.51 1.18 ++ + + +++ * # peak 325 # SUP 5.48 HG3 PRO 46 - HN PHE 60 # SUP 0.84 Upper HN HIS 69 - HZ PHE 70 4.92 6 0.53 0.67 + + * ++ + # peak 495 # SUP 5.38 Upper HG2 LYS+ 77 - HN LEU 79 3.72 15 0.76 1.11 +++++ +++++ * +++ + # peak 578 # SUP 2.67 QB ALA 57 - HN LEU 79 # SUP 0.02 Upper HG3 ARG+ 78 - HN LEU 79 4.22 8 0.55 1.18 + ++ +* + + + # peak 582 # SUP 8.16 Upper HN LEU 79 - HG LEU 79 3.77 12 0.63 0.82 ++ + *+++++++ + # peak 585 # SUP 8.24 Upper HB3 PHE 41 - HN ARG+ 52 4.94 6 0.37 0.88 + + * + ++ # peak 745 # SUP 1.83 HB2 PHE 41 - HN ARG+ 52 # SUP 0.70 Upper HN TYR 59 - HB3 LEU 79 4.44 20 1.46 2.00 +++++++++++++*++++++ # peak 817 # SUP 3.47 HG LEU 50 - HN TYR 59 # SUP 0.08 Upper HN ALA 95 - HA ALA 96 4.16 15 0.68 0.92 +++++ +++++++ * + + # peak 970 # SUP 1.00 Upper HB3 PRO 37 - HA GLU- 40 3.95 6 0.47 1.23 + + + ++* # peak 276 # SUP 0.75 Upper HB3 SER 72 - HB3 LYS+ 73 3.36 6 0.51 0.79 ++ + + + * # peak 638 # SUP 3.02 HA SER 72 - HB3 LYS+ 73 # SUP 3.18 HA ARG+ 71 - HB3 LYS+ 73 # SUP 0.74 HB3 SER 72 - HB3 LYS+ 76 # SUP 1.43 Upper HB3 GLU- 91 - HG2 GLU- 93 2.79 8 0.48 0.97 + * +++ ++ + # peak 702 # SUP 2.18 HB3 GLU- 90 - HG2 GLU- 93 # SUP 2.09 Upper HG LEU 45 - HB2 TYR 59 5.28 8 0.51 1.21 * +++ + + + + # peak 822 # SUP 1.36 HG LEU 45 - HD2 ARG+ 52 # SUP 0.29 Upper HA GLU- 40 - HG2 LYS+ 80 4.56 6 0.33 1.26 + + + + *+ # peak 867 # SUP 1.04 HA GLU- 40 - HG3 LYS+ 80 # SUP 1.34 HG2 LYS+ 80 - HA ALA 96 # SUP 0.74 HG3 LYS+ 80 - HA ALA 96 # SUP 0.95 Upper HD3 LYS+ 77 - HG3 LYS+ 80 3.05 6 0.53 1.62 ++ + * + + # peak 871 # SUP 0.83 HG3 LYS+ 80 - HB3 GLU- 85 # SUP 0.36 HD3 LYS+ 77 - HG2 LYS+ 80 # SUP 0.23 HG3 LYS+ 80 - HB3 LEU 82 # SUP 0.55 HG2 LYS+ 80 - HB3 GLU- 85 # SUP 0.56 HG2 LYS+ 80 - HB3 LEU 82 # SUP 0.46 HG LEU 54 - HG3 LYS+ 80 # SUP 0.46 HG LEU 54 - HG2 LYS+ 80 # SUP 0.37 Upper HA PHE 70 - QE PHE 70 3.82 20 0.98 1.22 +++++++++++++++++++* # peak 1512 # SUP 6.16 Upper HA PHE 70 - HZ PHE 70 5.49 20 0.98 1.11 +++++++++*++++++++++ # peak 1516 # SUP 5.61 Upper HA GLU- 40 - HD3 ARG+ 78 4.30 18 0.96 1.39 ++++++++++++ ++++ +* # peak 1540 # SUP 1.61 Upper HA PHE 60 - HB ILE 61 5.14 12 0.64 0.75 + *+ + ++ ++++ ++ # peak 1577 # SUP 6.35 HA TYR 59 - HB ILE 61 # SUP 1.68 Upper HG12 ILE 61 - HA ASN 65 5.31 16 0.69 1.14 ++ ++ +++ +++ ++*+++ # peak 1584 # SUP 1.32 Upper HA LYS+ 76 - HB3 LEU 79 4.88 7 0.39 0.84 +*+ + + + + # peak 1656 # SUP 2.25 HD2 PRO 37 - HB3 LEU 79 # SUP 0.83 Upper HB3 ASP- 42 - HB2 LEU 45 5.40 9 0.48 0.99 + + *+ + + + + + # peak 1705 # SUP 4.62 Upper HD2 ARG+ 58 - HB3 TYR 59 3.60 9 0.55 0.90 ++ ++* +++ + # peak 1773 # SUP 5.48 HB2 CYS 53 - HB3 TYR 59 # SUP 3.37 Upper HD3 ARG+ 58 - HG LEU 79 4.38 6 0.58 1.49 *+ +++ + # peak 1988 # SUP 1.86 HD3 ARG+ 78 - HG LEU 79 # SUP 4.19 Upper HB THR 68 - HN PHE 70 4.07 20 1.03 1.29 +++++++++*++++++++++ # peak 2036 # SUP 2.97 Upper HA1 GLY 47 - HA ILE 61 4.40 8 0.56 1.72 ++ + + ++ + * # peak 2077 # SUP 2.96 HA1 GLY 47 - HA1 GLY 49 # SUP 2.08 Upper HA LYS+ 73 - HG2 LYS+ 77 4.44 15 0.88 1.55 ++++ +++*++ ++++ + # peak 2187 # SUP 0.02 HA LYS+ 73 - HG2 ARG+ 78 # SUP 0.02 QB ALA 57 - HA LYS+ 73 # SUP 0.02 HA LYS+ 73 - HB2 LEU 79 # SUP 0.02 Upper HN GLU- 40 - HB2 ARG+ 78 4.90 8 0.56 1.63 + ++ +* +++ # peak 2194 # SUP 1.23 HB2 ARG+ 78 - HN GLU- 93 # SUP 0.29 Upper HA HIS 75 - HE1 HIS 75 5.32 14 0.60 1.11 ++++++++ + +++* + # peak 50 # SUP 1.79 Upper HE1 HIS 75 - HD3 ARG+ 78 4.86 15 0.76 1.53 + + ++++++++ ++*+ + # peak 51 # SUP 0.50 HD3 ARG+ 71 - HE1 HIS 75 # SUP 0.89 Upper HD2 ARG+ 58 - QD TYR 59 3.69 6 0.36 1.17 + + * + ++ # peak 88 # SUP 6.10 HB2 CYS 53 - QD TYR 59 # SUP 4.20 Upper QD TYR 59 - HB2 LEU 79 4.46 7 0.46 0.84 +++ + + * + # peak 91 # SUP 2.46 QD TYR 59 - HG2 ARG+ 78 # SUP 0.97 Upper HA LYS+ 67 - QE PHE 70 3.41 8 0.55 0.77 + ++ * + + + + # peak 170 # SUP 7.23 HA PHE 70 - QE PHE 70 # SUP 6.16 Angle PSI HIS 51 112.00 150.00 7 5.00 17.47 + +* + ++ + Angle PHI CYS 53 265.00 307.00 17 9.31 16.39 + *+++++++++++ ++++ Angle PSI CYS 53 118.00 150.00 7 3.09 9.21 ++ + + + +* Angle PHI LEU 54 289.00 309.00 11 5.67 13.35 + + +++ ++ +* + + Angle PHI ARG+ 58 210.00 254.00 8 4.26 10.85 + + +* + + + + Angle PHI TYR 59 206.00 254.00 20 17.80 26.07 ++++++++++++*+++++++ Angle PSI PHE 60 142.00 176.00 7 3.89 9.03 + ++ + + *+ Angle PHI THR 64 280.00 300.00 18 8.28 14.79 ++ ++*+ ++++++++++++ Angle PSI THR 64 309.00 329.00 20 14.60 21.09 +++++++*++++++++++++ Angle PHI ASN 65 287.00 307.00 10 4.67 8.23 *+ ++ ++ + +++ Angle PSI ASN 65 309.00 335.00 19 9.31 13.88 +++++*+++++++ ++++++ Angle PHI LEU 66 285.00 305.00 19 18.25 23.55 +++++++++++*+ ++++++ Angle PHI LYS+ 67 285.00 305.00 6 4.25 8.79 + + * + + + Angle PSI THR 68 309.00 329.00 7 4.40 12.70 *++++ + + Angle PHI HIS 69 285.00 305.00 17 8.48 13.99 +++++++++++++ +*+ + Angle PHI PHE 70 266.00 302.00 20 13.81 22.05 +++++++++++++++*++++ Angle PSI PHE 70 329.00 5.00 14 7.71 15.98 ++ + +*++++++ + + + Angle PHI LYS+ 73 291.00 311.00 10 4.70 13.25 + +++ + * +++ + Angle PSI LYS+ 73 314.00 334.00 8 3.89 12.04 +++ * ++ + + Angle PHI ASP- 74 285.00 305.00 10 5.48 14.99 +++*+++ + + + Angle PHI HIS 75 286.00 306.00 14 13.63 32.71 ++ ++++ +++ +++* + Angle PSI HIS 75 304.00 324.00 11 5.68 17.09 * ++++++++ + + Angle PSI LYS+ 76 310.00 330.00 9 4.37 10.92 + + + ++ *+ + + Angle PHI LYS+ 77 285.00 305.00 10 4.92 18.25 + ++++*++ ++ Angle PSI LYS+ 77 308.00 328.00 8 4.17 12.81 + +*++ + + + Angle PSI ARG+ 78 312.00 332.00 20 18.35 40.07 +++++++++++++++++*++ Angle PHI LEU 79 285.00 305.00 18 11.58 21.68 + ++++ +++++*+++++++ Angle PHI GLU- 90 283.00 303.00 17 10.34 20.00 ++++++++++++ +++*+ Angle PSI GLU- 93 312.00 332.00 18 12.36 20.17 *+++++++ +++++ +++++ Angle PHI ARG+ 94 287.00 307.00 19 9.75 13.76 *+++++++ +++++++++++ 35 violated distance constraints. 30 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.72 +/- 0.18 A (0.50..1.11 A) Average heavy atom RMSD to mean : 1.37 +/- 0.22 A (1.09..1.96 A)