Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 12.65 66 20.1 0.51 18 15.5 0.38 16 204.7 19.14 2 12.69 74 21.5 0.60 14 14.6 0.44 19 197.3 16.31 3 12.81 69 20.9 0.54 19 15.5 0.35 14 175.4 16.77 4 12.86 62 20.0 0.67 16 15.1 0.36 16 194.0 19.48 5 12.87 72 21.3 0.65 16 15.2 0.41 16 178.4 15.73 6 12.95 73 21.9 0.67 16 15.4 0.37 13 185.4 17.93 7 13.09 64 20.6 0.60 17 15.8 0.34 16 174.4 19.99 8 13.19 72 21.3 0.60 14 15.4 0.39 14 178.7 19.28 9 13.32 73 21.1 0.61 11 16.7 0.42 17 199.4 18.66 10 13.38 66 19.5 0.67 15 15.8 0.39 14 196.2 20.69 11 13.42 69 22.6 0.70 13 13.4 0.38 13 171.5 20.36 12 13.43 68 21.4 0.63 14 16.1 0.38 16 191.6 19.10 13 13.54 66 21.0 0.74 18 15.2 0.34 14 190.5 20.45 14 13.73 77 21.5 0.65 14 16.3 0.36 17 190.5 20.84 15 13.75 71 21.7 0.71 18 15.9 0.41 17 184.5 18.38 16 13.90 58 19.5 0.62 20 16.2 0.41 18 221.0 18.74 17 13.90 59 20.3 1.34 14 13.8 0.38 9 152.9 21.76 18 14.12 64 21.8 0.56 19 16.4 0.38 15 199.8 17.30 19 14.30 60 21.3 0.73 18 15.8 0.40 12 174.2 21.64 20 14.32 75 23.1 0.61 16 17.0 0.40 16 188.1 16.81 Ave 13.41 68 21.1 0.67 16 15.6 0.38 15 187.4 18.97 +/- 0.51 5 0.9 0.16 2 0.9 0.03 2 14.3 1.71 Min 12.65 58 19.5 0.51 11 13.4 0.34 9 152.9 15.73 Max 14.32 77 23.1 1.34 20 17.0 0.44 19 221.0 21.76 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.10 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HA VAL 84 - HN GLU- 85 3.36 9 0.11 0.28 *+ ++ + ++ ++ # peak 18 # SUP 3.62 Upper HN ALA 55 - HB3 LYS+ 67 4.24 20 0.40 0.60 +++++++*++++++++++++ # peak 71 # SUP 2.79 HN ALA 55 - HB3 LYS+ 76 # SUP 0.38 Upper HN THR 64 - HA ASN 65 4.72 20 0.28 0.47 ++++++++++++++*+++++ # peak 248 # SUP 2.94 Upper HN TYR 87 - HB3 GLU- 91 3.96 7 0.12 0.43 + ++ ++ *+ # peak 267 # SUP 2.59 Upper HG3 PRO 37 - HN GLU- 40 3.78 20 0.28 0.34 ++++++++++++++++++*+ # peak 272 # SUP 2.61 Upper HN GLU- 93 - HB3 GLU- 93 3.31 15 0.11 0.17 + *+ ++++++++++ + + # peak 295 # SUP 3.62 Upper QB ALA 92 - HN GLU- 93 3.64 6 0.07 0.15 ++ +* + + # peak 297 # SUP 3.52 Upper HN PHE 60 - QE PHE 60 4.99 20 0.41 0.46 +*++++++++++++++++++ # peak 319 # SUP 4.95 Upper HN PHE 60 - HB ILE 61 4.51 19 0.31 0.49 ++++++++++*+ +++++++ # peak 325 # SUP 5.02 HG3 PRO 46 - HN PHE 60 # SUP 0.95 Upper HN LYS+ 73 - HB3 LYS+ 76 4.67 20 0.37 0.68 ++++++++++*+++++++++ # peak 407 # SUP 0.99 HN LYS+ 73 - HB3 LYS+ 77 # SUP 1.13 HG3 ARG+ 71 - HN LYS+ 73 # SUP 1.60 Upper QD2 LEU 50 - HN HIS 51 5.00 9 0.07 0.18 + +++ + ++*+ # peak 437 # SUP 6.92 Upper HN HIS 51 - HB3 TYR 59 5.17 20 0.28 0.36 +++++++++++++++++*++ # peak 439 # SUP 1.11 Upper HN CYS 56 - HN ALA 57 3.85 15 0.13 0.21 + + ++ ++++++ +*+++ # peak 472 # SUP 6.86 Upper HN HIS 75 - HB3 LYS+ 77 3.76 7 0.08 0.22 + + +++ * + # peak 519 # SUP 6.45 HN HIS 75 - HB3 LYS+ 76 # SUP 5.20 Upper HG LEU 79 - HN LYS+ 80 4.62 18 0.30 0.63 ++++ +++ ++*++++++++ # peak 550 # SUP 0.02 HG3 ARG+ 58 - HN LYS+ 80 # SUP 0.02 HB3 ARG+ 58 - HN LYS+ 80 # SUP 0.02 Upper HG3 ARG+ 78 - HN LYS+ 80 4.02 19 0.25 0.41 ++++ ++++++++++++*++ # peak 551 # SUP 3.06 Upper HN LEU 79 - HG LEU 79 3.89 15 0.18 0.44 ++ *++++++++++ + + # peak 585 # SUP 7.89 Upper HN LYS+ 76 - HG2 LYS+ 76 4.32 16 0.18 0.30 + ++*++++ +++ +++++ # peak 612 # SUP 6.69 Upper HN ARG+ 58 - HG2 LYS+ 76 4.80 20 0.35 0.49 +++++++++++++*++++++ # peak 657 # SUP 0.75 Upper HN SER 83 - HN GLU- 85 4.94 9 0.13 0.42 + + * + + ++++ # peak 673 # SUP 1.32 Upper HN GLY 47 - HA ILE 61 5.37 16 0.14 0.27 *++++++++ ++ +++++ # peak 707 # SUP 1.90 HN GLY 47 - HA1 GLY 49 # SUP 2.63 Upper HN LEU 66 - HG2 LYS+ 67 5.09 8 0.12 0.35 * + + ++ + + + # peak 725 # SUP 5.44 HB2 LEU 54 - HN LEU 66 # SUP 3.25 HB3 LEU 54 - HN LEU 66 # SUP 2.03 Upper HN ARG+ 52 - HN CYS 53 4.19 20 0.23 0.26 ++++++++++++++++*+++ # peak 741 # SUP 6.40 Upper HN ARG+ 52 - HB2 PHE 60 5.09 11 0.11 0.27 + + ++++ ++ + *+ # peak 745 # SUP 4.65 Upper HN CYS 53 - QB ALA 57 4.33 20 0.51 0.65 ++++++++++*+++++++++ # peak 755 # SUP 4.40 HN CYS 53 - QB ALA 55 # SUP 1.54 Upper HN ALA 55 - HN LYS+ 67 4.92 18 0.20 0.44 ++++++ ++++++*+++++ # peak 801 # SUP 3.53 HN ALA 55 - HN ALA 57 # SUP 3.44 Upper HN TYR 59 - HB2 PHE 60 4.91 20 0.53 0.61 ++++++++++++++++*+++ # peak 821 # SUP 5.69 HB3 HIS 51 - HN TYR 59 # SUP 0.75 Upper HN ASP- 44 - HG LEU 45 4.94 11 0.10 0.17 +*++++ ++ +++ # peak 844 # SUP 3.78 Upper HN GLY 49 - HG LEU 50 5.13 9 0.09 0.47 +*+ + ++ + + + # peak 872 # SUP 5.04 Upper HN GLY 49 - QE TYR 59 5.21 15 0.14 0.32 +++++*++++++ + + + # peak 873 # SUP 2.16 Upper HA PHE 60 - HN ASP- 62 5.21 20 0.36 0.47 +*++++++++++++++++++ # peak 887 # SUP 6.16 HA TYR 59 - HN ASP- 62 # SUP 1.82 Upper HN GLU- 91 - HG2 GLU- 93 4.21 8 0.08 0.44 * +++ + + ++ # peak 941 # SUP 1.12 Upper QD2 LEU 54 - HN LEU 66 4.60 16 0.21 0.50 ++++ +++++++ +*+ + + # peak 1518 # SUP 2.98 Upper HB3 GLN 81 - HA GLN 89 3.98 14 0.24 0.49 ++ ++ +++ +*+++ + + # peak 264 # SUP 0.75 Upper HA GLU- 40 - HB3 PHE 41 4.67 20 0.50 0.67 +++++*++++++++++++++ # peak 275 # SUP 3.38 Upper HB3 PRO 37 - HA GLU- 40 3.80 20 0.35 0.51 +++++++++++++++++++* # peak 276 # SUP 1.48 Upper HG LEU 45 - HA LEU 50 3.89 19 0.20 0.34 +++++++++++*+ ++++++ # peak 316 # SUP 1.59 Upper HB2 PRO 43 - HA ASP- 44 4.21 13 0.21 0.36 ++++++ ++ +++*+ # peak 347 # SUP 2.80 Upper HB3 PRO 37 - HD2 PRO 43 3.75 20 0.29 0.52 ++++++++++*+++++++++ # peak 398 # SUP 0.75 Upper HG3 PRO 37 - HD3 PRO 43 3.04 20 0.31 0.38 +++++++++*++++++++++ # peak 410 # SUP 2.15 Upper HG2 ARG+ 71 - HD3 ARG+ 71 2.55 7 0.09 0.35 + ++ + + +* # peak 477 # SUP 3.76 Upper HB3 GLU- 93 - HG2 GLU- 93 2.40 18 0.17 0.27 +++*+ ++++++++++ +++ # peak 570 # SUP 3.49 Upper HA LEU 79 - HB2 LYS+ 80 4.09 7 0.17 1.34 + + + + *+ + # peak 635 # SUP 5.83 HB2 LYS+ 80 - HB3 SER 88 # SUP 0.02 Upper HB2 ASP- 44 - HA LEU 45 3.39 20 0.28 0.35 ++++++++++++++*+++++ # peak 1058 # SUP 4.72 Upper HB2 LEU 54 - HB3 LEU 66 3.01 12 0.12 0.28 + +* + ++++ ++ + + # peak 1109 # SUP 9.62 HB3 LEU 54 - HB3 LEU 66 # SUP 7.32 Upper HA LEU 54 - HB3 LEU 66 3.86 20 0.53 0.60 +*++++++++++++++++++ # peak 1346 # SUP 5.84 HB3 LEU 66 - HB THR 68 # SUP 5.23 HA ALA 55 - HB3 LEU 66 # SUP 3.42 Upper HB3 ARG+ 58 - HG2 LYS+ 76 3.98 20 0.50 0.67 +++++++++*++++++++++ # peak 1519 # SUP 0.75 Upper HG12 ILE 61 - HA ASN 65 5.10 20 0.26 0.34 ++++*+++++++++++++++ # peak 1584 # SUP 2.74 Upper HB3 ASP- 42 - HB3 LEU 45 4.94 8 0.08 0.24 +++++ ++ * # peak 1703 # SUP 4.43 HB3 ASP- 42 - HB2 LEU 50 # SUP 0.39 Upper HA PHE 41 - HB2 ASP- 42 5.40 8 0.10 0.25 + +++ ++ * + # peak 1712 # SUP 3.48 Upper QB ALA 55 - HB3 LEU 66 4.57 20 0.47 0.74 ++++++++++++*+++++++ # peak 1721 # SUP 3.68 Upper HB2 ARG+ 52 - HB3 TYR 59 5.07 20 0.24 0.32 ++++++++++++++*+++++ # peak 1768 # SUP 2.61 Upper HN GLN 89 - HG2 GLU- 93 4.94 13 0.13 0.34 ++* +++ ++ ++++ + # peak 1839 # SUP 2.66 Upper HN GLU- 90 - HB3 GLU- 93 4.55 18 0.31 0.73 +++++++++++++++ +*+ # peak 1854 # SUP 2.30 Upper HD3 ARG+ 52 - QE TYR 59 4.24 19 0.20 0.28 +++++++++* +++++++++ # peak 1879 # SUP 3.75 Upper HA THR 68 - HG3 ARG+ 71 3.80 7 0.09 0.23 ++ + ++ +* # peak 1880 # SUP 4.59 HB3 LYS+ 67 - HA THR 68 # SUP 5.80 HB3 LEU 66 - HA THR 68 # SUP 2.76 Upper HA THR 68 - HA HIS 69 4.27 20 0.36 0.40 +*++++++++++++++++++ # peak 1891 # SUP 5.43 Upper HG LEU 66 - QD PHE 70 4.16 15 0.19 0.66 +++++++ +*+ +++++ # peak 1902 # SUP 3.31 HG LEU 66 - HN HIS 69 # SUP 5.46 Upper HG LEU 66 - HN LYS+ 67 4.56 6 0.08 0.18 + * + + + + # peak 1903 # SUP 8.58 Upper HG3 ARG+ 52 - QD PHE 60 5.43 19 0.21 0.31 ++++*++++ ++++++++++ # peak 1916 # SUP 2.04 Upper HA ARG+ 58 - HG LEU 79 4.28 16 0.18 0.40 +++++ ++*++++++++ # peak 1953 # SUP 1.77 Upper HG3 ARG+ 52 - QB ALA 57 3.96 20 0.31 0.41 +++++++++++++++++*++ # peak 1957 # SUP 3.00 Upper HA SER 63 - HB3 LEU 66 3.98 20 0.33 0.39 ++*+++++++++++++++++ # peak 1965 # SUP 4.85 Upper HA SER 63 - HN LYS+ 67 4.90 19 0.22 0.31 +*++++++ +++++++++++ # peak 1977 # SUP 4.13 Upper HB2 CYS 56 - HB2 ARG+ 58 5.20 8 0.08 0.23 ++ + * + + + + # peak 2020 # SUP 3.46 HB2 CYS 56 - QD2 LEU 82 # SUP 1.28 Upper HG3 ARG+ 71 - HB3 HIS 75 3.79 15 0.23 0.42 +*++++ ++ ++ ++++ + # peak 2027 # SUP 3.27 HG3 ARG+ 71 - HB2 HIS 75 # SUP 2.95 HB3 HIS 75 - HB3 LYS+ 77 # SUP 2.97 Upper QD1 LEU 50 - HB3 HIS 51 4.45 9 0.10 0.21 + ++++ ++ *+ # peak 2031 # SUP 4.02 HB3 HIS 51 - HG LEU 66 # SUP 2.82 Upper HD3 ARG+ 52 - QD2 LEU 54 4.33 20 0.34 0.42 ++++++++++++++++*+++ # peak 2127 # SUP 1.89 Upper HB2 CYS 53 - HB3 LEU 66 5.50 18 0.29 0.44 ++++++++++ +++ ++++* # peak 2233 # SUP 6.36 Upper HB2 CYS 53 - QE PHE 60 4.78 8 0.10 0.26 *+ + ++++ + # peak 2242 # SUP 1.50 Upper HA VAL 84 - QD TYR 87 5.07 7 0.10 0.49 ++ + + * ++ # peak 77 # SUP 0.75 QD TYR 87 - HA ALA 92 # SUP 1.73 QD TYR 87 - HA GLN 89 # SUP 0.20 Upper QB ALA 57 - QD TYR 59 4.67 20 0.31 0.38 +++++++++++++++++*++ # peak 91 # SUP 1.49 Upper HB2 HIS 51 - QD PHE 60 5.28 13 0.15 0.30 ++++*+ ++ + + + + + # peak 105 # SUP 0.34 HB3 CYS 56 - QD PHE 60 # SUP 0.02 QD PHE 60 - HD3 ARG+ 71 # SUP 0.24 Upper HA LYS+ 67 - QE PHE 70 3.57 20 0.41 0.71 ++++++++++++++*+++++ # peak 170 # SUP 7.19 HA PHE 70 - QE PHE 70 # SUP 5.26 Upper HB2 HIS 69 - HZ PHE 70 5.50 18 0.25 0.45 + +++++++ +++++++++* # peak 181 # SUP 3.64 Angle PHI ASP- 42 231.00 279.00 20 7.50 8.53 ++++++++++*+++++++++ Angle PSI ASP- 42 118.00 152.00 17 6.00 7.67 ++++ ++++*+++++ +++ Angle PHI ALA 55 283.00 303.00 15 8.75 11.94 + ++++++*+ + +++ + + Angle PHI ARG+ 58 210.00 254.00 20 11.40 18.12 +++++++++*++++++++++ Angle PSI ARG+ 58 142.00 170.00 17 6.81 12.41 *+++ ++++ +++++++++ Angle PSI PHE 60 142.00 176.00 18 7.37 10.13 ++++++*+++ +++ +++++ Angle PSI ASN 65 309.00 335.00 10 5.06 10.00 *+ +++++ + + + Angle PSI LEU 66 307.00 327.00 20 18.97 21.76 ++++++++++++++++*+++ Angle PHI HIS 69 285.00 305.00 13 6.21 11.24 + ++++ +* ++ ++++ Angle PSI PHE 70 329.00 5.00 15 8.19 13.55 ++++++ ++ +*+++++ Angle PSI LYS+ 76 310.00 330.00 11 5.38 10.50 + +++ + + +++*+ Angle PHI LYS+ 77 285.00 305.00 14 6.91 11.89 *+ +++ ++ ++ +++++ Angle PHI GLU- 90 283.00 303.00 18 7.50 13.39 +++++ ++++++++++ +*+ Angle PSI GLU- 90 311.00 331.00 12 5.48 11.52 +* ++++ + + ++ + + Angle PHI GLU- 91 273.00 305.00 15 6.77 12.79 +* ++ +++ ++++++ + + Angle PSI GLU- 91 309.00 349.00 18 7.08 9.36 ++*++ ++++++++++ +++ Angle PHI GLU- 93 284.00 304.00 17 7.25 9.95 ++++* ++ +++++++ +++ 75 violated distance constraints. 17 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.38 +/- 0.12 A (0.23..0.58 A) Average heavy atom RMSD to mean : 1.02 +/- 0.07 A (0.87..1.13 A)