Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 22.62 42 36.8 0.88 21 20.1 0.48 16 207.3 22.16 2 24.30 50 38.8 0.85 24 22.1 0.49 16 213.0 23.62 3 24.47 46 36.6 0.86 29 22.3 0.49 18 219.9 23.09 4 24.73 47 38.4 0.90 23 20.6 0.44 16 222.6 21.05 5 25.08 51 38.8 0.81 28 23.4 0.46 16 211.4 20.32 6 25.10 50 37.2 1.00 23 19.5 0.60 17 251.3 32.65 7 25.15 43 38.6 0.93 24 22.0 0.46 21 237.7 21.91 8 25.79 42 38.4 1.06 27 21.5 0.47 15 213.6 25.14 9 26.05 52 39.6 1.00 24 21.7 0.47 18 226.1 24.01 10 26.13 54 39.3 0.99 22 23.1 0.44 20 227.9 22.34 11 26.36 51 37.4 0.82 30 24.4 0.45 21 263.9 21.40 12 26.52 48 38.4 0.94 22 22.7 0.46 16 217.1 23.74 13 26.58 48 38.3 0.86 26 23.0 0.53 19 248.3 22.60 14 26.86 53 40.1 0.81 29 22.9 0.63 15 205.5 20.52 15 26.87 48 39.6 0.99 25 23.2 0.49 14 202.6 22.17 16 27.41 47 38.2 1.25 31 25.5 0.48 19 241.5 16.50 17 27.69 46 40.0 0.92 30 25.2 0.60 18 226.4 20.41 18 27.70 57 42.3 0.96 25 21.5 0.47 18 219.3 22.52 19 27.86 46 40.7 0.94 34 25.0 0.52 20 235.4 22.37 20 28.15 59 42.2 0.84 37 26.1 0.47 20 247.7 22.23 Ave 26.07 49 39.0 0.93 27 22.8 0.50 18 226.9 22.54 +/- 1.39 4 1.5 0.10 4 1.8 0.05 2 16.6 2.90 Min 22.62 42 36.6 0.81 21 19.5 0.44 14 202.6 16.50 Max 28.15 59 42.3 1.25 37 26.1 0.63 21 263.9 32.65 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.30 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HN ALA 55 - HG2 LYS+ 67 4.24 6 0.19 0.49 + ++*+ + # peak 24 # SUP 1.81 HN ALA 55 - HD2 LYS+ 76 # SUP 0.25 Upper HN ALA 55 - HB3 LYS+ 67 4.09 19 0.50 0.75 ++++++++++++*+++ +++ # peak 71 # SUP 3.27 HN ALA 55 - HB3 LYS+ 76 # SUP 0.39 Upper HB3 GLU- 93 - HN ARG+ 94 3.87 12 0.31 0.51 + +*++++ +++++ # peak 173 # SUP 4.56 Upper HN THR 64 - HA ASN 65 4.55 20 0.51 0.65 +++*++++++++++++++++ # peak 248 # SUP 2.95 Upper HA PRO 86 - HN TYR 87 3.10 10 0.21 0.43 + + + ++ * +++ + # peak 251 # SUP 3.29 Upper HN TYR 87 - HB3 GLU- 91 3.82 12 0.36 0.65 +++++ +* + ++++ # peak 267 # SUP 2.81 HB3 GLU- 91 - HN MET 98 # SUP 0.02 Upper HG3 PRO 37 - HN GLU- 40 3.64 19 0.50 0.84 ++++++* ++++++++++++ # peak 272 # SUP 2.18 Upper HN PHE 60 - QE PHE 60 4.81 20 0.70 0.80 +++++*++++++++++++++ # peak 319 # SUP 5.13 Upper HN PHE 60 - HB ILE 61 4.35 20 0.55 0.82 +++++++++++*++++++++ # peak 325 # SUP 5.67 HG3 PRO 46 - HN PHE 60 # SUP 1.03 Upper HN LYS+ 73 - HB3 LYS+ 76 4.50 11 0.35 0.96 ++++ ++ +++ * + # peak 407 # SUP 0.75 HN LYS+ 73 - HB3 LYS+ 77 # SUP 0.91 HG3 ARG+ 71 - HN LYS+ 73 # SUP 1.60 Upper HN ILE 61 - HB2 HIS 69 4.51 19 0.52 0.86 ++++++++++++++++ *++ # peak 461 # SUP 1.18 HB3 TYR 59 - HN ILE 61 # SUP 2.79 Upper HG3 ARG+ 78 - HN LYS+ 80 3.87 19 0.42 0.54 +++++++++++++++++*+ # peak 551 # SUP 3.36 Upper HN LYS+ 76 - HG2 LYS+ 76 4.17 11 0.33 0.44 + + +++ + + + +*+ # peak 612 # SUP 6.26 Upper HN LEU 66 - HG2 LYS+ 67 4.91 6 0.20 0.67 + ++ ++ * # peak 725 # SUP 5.48 HB3 LEU 54 - HN LEU 66 # SUP 3.13 HB2 LEU 54 - HN LEU 66 # SUP 3.48 Upper HN ARG+ 52 - HN CYS 53 4.04 12 0.32 0.46 ++ + * +++ ++++ + # peak 741 # SUP 6.36 Upper HN ARG+ 52 - HB2 PHE 60 4.91 20 0.57 0.77 +++++++++*++++++++++ # peak 745 # SUP 4.26 Upper HN CYS 53 - QB ALA 57 4.18 20 0.58 0.92 ++++++++++++++++*+++ # peak 755 # SUP 4.45 HN CYS 53 - QB ALA 55 # SUP 1.52 Upper HN ALA 55 - HN LYS+ 67 4.74 13 0.37 0.64 ++ + +++++ + +++* # peak 801 # SUP 4.09 HN ALA 55 - HN ALA 57 # SUP 3.44 Upper HN TYR 59 - HB2 PHE 60 4.74 20 0.84 0.90 +++*++++++++++++++++ # peak 821 # SUP 4.80 HB3 HIS 51 - HN TYR 59 # SUP 0.75 Upper HN LYS+ 77 - HG3 ARG+ 78 5.05 7 0.27 0.56 + ++ + + + * # peak 836 # SUP 3.90 Upper HN ASP- 44 - HG LEU 45 4.77 6 0.21 0.37 + + + *+ + # peak 844 # SUP 3.78 Upper HN GLY 49 - QE TYR 59 5.02 7 0.26 0.57 + + *++ + + # peak 873 # SUP 2.21 Upper HA PHE 60 - HN ASP- 62 5.02 18 0.43 0.54 +++ +++++++++++ +++* # peak 887 # SUP 6.86 HA TYR 59 - HN ASP- 62 # SUP 1.73 Upper HN GLU- 91 - HG2 GLU- 93 4.06 14 0.32 0.49 +++*++++++ ++ ++ # peak 941 # SUP 1.14 Upper QG2 VAL 84 - HN GLU- 91 4.74 8 0.22 0.44 + + + ++++* # peak 943 # SUP 1.11 Upper HN HIS 51 - HN ARG+ 52 4.31 7 0.29 0.32 + + + + * + + # peak 1018 # SUP 4.24 Upper QD2 LEU 54 - HN LEU 66 4.44 8 0.29 0.67 ++ + + ++ * + # peak 1518 # SUP 3.25 Upper HA GLN 81 - HA VAL 84 3.43 6 0.19 0.70 + + ++ + * # peak 108 # SUP 2.69 HA LYS+ 80 - HA VAL 84 # SUP 2.34 Upper HA GLU- 40 - HB3 PHE 41 4.45 9 0.33 0.56 + * ++ + + +++ # peak 275 # SUP 2.75 Upper HG LEU 45 - HA LEU 50 3.72 13 0.34 0.52 + ++ +*+ +++++ ++ # peak 316 # SUP 2.38 Upper HB2 PRO 43 - HA ASP- 44 4.02 11 0.35 0.51 + + + ++++ +*+ + # peak 347 # SUP 2.46 HB3 PRO 37 - HA ASP- 44 # SUP 0.93 Upper HG3 PRO 37 - HD3 PRO 43 2.90 20 0.44 0.54 +++*++++++++++++++++ # peak 410 # SUP 5.46 Upper HB3 HIS 51 - HB2 PHE 60 3.82 8 0.26 0.42 + ++ + + + * + # peak 703 # SUP 1.65 HB3 HIS 51 - HB2 ASN 65 # SUP 0.43 Upper HD3 PRO 46 - HG LEU 50 5.32 11 0.32 0.43 ++ + + +++ +*+ + # peak 955 # SUP 1.06 Upper HB2 ASP- 44 - HA LEU 45 3.24 20 0.44 0.51 ++++++++++++*+++++++ # peak 1058 # SUP 4.82 Upper HB2 LEU 54 - HB3 LEU 66 2.87 12 0.32 0.77 + + +++ ++ ++*++ # peak 1109 # SUP 9.57 HB3 LEU 54 - HB3 LEU 66 # SUP 9.17 Upper HA LEU 54 - HB3 LEU 66 3.68 20 0.67 0.88 ++++++++++++++++*+++ # peak 1346 # SUP 7.23 HB3 LEU 66 - HB THR 68 # SUP 5.81 HA ALA 55 - HB3 LEU 66 # SUP 3.43 Upper HB3 ARG+ 58 - HG2 LYS+ 76 3.80 20 0.49 0.64 +++++++*++++++++++++ # peak 1519 # SUP 1.50 Upper HB2 ARG+ 58 - HG2 LYS+ 76 3.99 20 0.54 0.99 +++++++++*++++++++++ # peak 1520 # SUP 1.50 Upper HA PHE 60 - HB ILE 61 4.71 20 0.55 1.25 +++++++++++++++*++++ # peak 1577 # SUP 6.38 HA TYR 59 - HB ILE 61 # SUP 1.76 Upper HG12 ILE 61 - HA ASN 65 4.86 19 0.47 1.06 +++++++*+++++++ ++++ # peak 1584 # SUP 2.74 Upper QB ALA 55 - HB3 LEU 66 4.36 20 0.70 1.00 ++++++++*+++++++++++ # peak 1721 # SUP 3.62 Upper HB2 ARG+ 52 - HB2 TYR 59 4.93 10 0.28 0.40 + + + ++++ +* + # peak 1767 # SUP 3.18 Upper HB2 ARG+ 52 - HB3 TYR 59 4.84 18 0.40 0.50 *++ +++++++++++++++ # peak 1768 # SUP 2.51 HG LEU 50 - HB3 TYR 59 # SUP 0.73 HB3 ASP- 44 - HG LEU 50 # SUP 0.79 Upper HB VAL 84 - HN GLU- 85 4.23 10 0.26 0.47 ++ *+ +++ + ++ # peak 1847 # SUP 3.62 Upper HN GLU- 90 - HB3 GLU- 93 4.35 13 0.37 0.79 + + *+ + ++++++ ++ # peak 1854 # SUP 2.23 Upper HD3 ARG+ 52 - QE TYR 59 4.04 7 0.30 0.45 + *+ ++ + + # peak 1879 # SUP 3.75 Upper HA THR 68 - HA HIS 69 4.07 20 0.57 0.67 +++++++*++++++++++++ # peak 1891 # SUP 5.45 HA THR 68 - HB2 SER 72 # SUP 1.28 Upper HG3 ARG+ 71 - HB2 HIS 75 3.61 15 0.34 0.53 ++ ++++++ ++* + +++ # peak 2027 # SUP 2.74 HG3 ARG+ 71 - HB3 HIS 75 # SUP 3.65 HB2 HIS 75 - HB3 LYS+ 77 # SUP 2.87 HB3 HIS 75 - HB3 LYS+ 77 # SUP 2.66 Upper HG3 PRO 37 - HA PRO 43 4.05 18 0.48 0.56 +++++* +++++++++++ + # peak 2049 # SUP 2.98 HG3 PRO 37 - HA GLU- 40 # SUP 2.96 HG3 PRO 37 - HA ALA 39 # SUP 1.45 Upper HD3 ARG+ 52 - QD2 LEU 54 4.13 12 0.31 0.51 *++ ++ + +++ + + + # peak 2127 # SUP 1.83 Upper HN GLN 81 - HG2 GLN 81 4.17 8 0.25 0.43 + + *++ + + + # peak 2213 # SUP 5.53 Upper HB2 CYS 53 - HB3 LEU 66 5.25 19 0.37 0.45 ++++++++++++*+++ +++ # peak 2233 # SUP 5.25 Upper QB ALA 57 - QD TYR 59 4.53 15 0.34 0.44 +++ + + +++ +*+ ++++ # peak 91 # SUP 1.50 Upper QD PHE 60 - QG2 ILE 61 4.72 6 0.24 0.41 +++ + * + # peak 112 # SUP 6.27 QD PHE 60 - HB2 LEU 66 # SUP 1.88 QD1 LEU 54 - QD PHE 60 # SUP 0.33 Upper HG LEU 66 - QD PHE 70 4.55 13 0.38 0.81 + + +++ +++ ++*++ # peak 139 # SUP 2.95 Upper HA LYS+ 67 - QE PHE 70 3.46 9 0.26 0.68 ++ + +++ ++ * # peak 170 # SUP 7.28 HA PHE 70 - QE PHE 70 # SUP 5.42 Upper QD1 LEU 50 - QE TYR 59 5.02 19 0.37 0.49 +++++*+++ ++++++++++ # peak 227 # SUP 1.83 QE TYR 59 - HG LEU 66 # SUP 0.44 Angle PSI PHE 41 114.00 136.00 18 8.72 12.87 ++++++ +++++++++*+ + Angle PHI ASP- 42 231.00 279.00 20 11.83 13.42 ++++++++*+++++++++++ Angle PSI ASP- 42 118.00 152.00 8 4.51 7.56 + + ++ + +*+ Angle PSI HIS 51 112.00 150.00 13 5.57 8.17 + + + ++ *+++ + + ++ Angle PHI CYS 53 265.00 307.00 20 9.98 13.67 ++*+++++++++++++++++ Angle PSI CYS 53 118.00 150.00 7 3.45 9.53 + +++ + * + Angle PHI ALA 55 283.00 303.00 18 9.65 14.99 ++++++++++*+++ + +++ Angle PHI ARG+ 58 210.00 254.00 19 10.03 17.72 ++++++++++++++*+++ + Angle PHI TYR 59 206.00 254.00 19 14.73 32.65 +++++*+++ ++++++++++ Angle PHI PHE 60 220.00 256.00 7 4.15 7.48 + + ++++* Angle PSI PHE 60 142.00 176.00 20 10.56 13.26 +++++++*++++++++++++ Angle PHI ASN 65 287.00 307.00 18 7.32 10.38 +++++ +++*+++++++ ++ Angle PSI ASN 65 309.00 335.00 8 4.70 9.42 ++ ++ *+ + + Angle PSI LEU 66 307.00 327.00 20 21.96 25.14 +++++++*++++++++++++ Angle PHI PHE 70 266.00 302.00 10 5.45 9.37 + ++ + + +*+ ++ Angle PSI PHE 70 329.00 5.00 14 6.74 11.28 ++ + ++ +++++ ++*+ Angle PSI HIS 75 304.00 324.00 6 3.89 6.86 + + + +* + Angle PSI LYS+ 76 310.00 330.00 18 7.54 12.34 +++ *++ ++++++++++++ Angle PHI LYS+ 77 285.00 305.00 18 8.07 12.69 +++++++++ ++++++++* Angle PSI GLN 89 305.00 355.00 10 4.63 15.48 +++ + +* ++++ Angle PHI GLU- 90 283.00 303.00 13 6.38 13.35 + + +++++ +*+ +++ Angle PSI GLU- 90 311.00 331.00 14 5.05 8.88 +++ ++++++ +*+++ 58 violated distance constraints. 22 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.49 +/- 0.12 A (0.26..0.72 A) Average heavy atom RMSD to mean : 1.04 +/- 0.11 A (0.80..1.24 A)