Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 19.41 43 36.8 0.80 13 18.0 0.41 10 151.0 17.10 2 19.62 49 37.4 0.77 16 18.3 0.38 9 136.6 15.91 3 21.33 50 36.9 1.00 14 19.2 0.39 7 149.4 15.99 4 21.58 43 36.6 0.93 19 19.0 0.41 18 194.2 17.43 5 21.63 44 35.6 0.81 25 20.1 0.36 18 205.0 31.03 6 21.94 48 36.9 0.87 18 20.4 0.37 13 148.5 15.52 7 22.02 49 36.5 0.86 26 21.8 0.36 12 145.2 18.85 8 22.06 40 35.5 1.07 21 18.9 0.60 16 195.7 15.04 9 22.32 48 37.8 0.98 20 18.6 0.43 10 156.1 15.14 10 22.99 50 39.1 0.81 18 21.1 0.52 11 143.0 15.07 11 23.41 46 36.7 0.97 25 21.6 0.40 12 147.7 15.77 12 23.51 51 40.1 1.05 13 20.6 0.42 13 172.5 18.20 13 23.61 47 39.4 0.94 26 24.1 0.41 13 159.2 14.47 14 23.72 43 38.6 0.92 21 20.7 0.36 14 200.8 25.28 15 24.92 46 38.8 1.11 24 22.2 0.54 14 186.0 20.51 16 25.41 57 41.4 0.88 24 24.5 0.45 12 165.8 16.28 17 25.44 48 39.6 0.99 24 21.6 0.41 12 171.1 13.59 18 25.57 51 39.7 1.13 22 22.1 0.36 15 214.9 22.39 19 25.71 56 40.8 0.99 17 20.6 0.48 12 172.3 17.46 20 26.09 41 38.1 1.61 24 22.0 0.46 17 232.4 22.97 Ave 23.11 48 38.1 0.97 21 20.8 0.43 13 172.4 18.20 +/- 1.93 4 1.6 0.18 4 1.8 0.06 3 26.5 4.21 Min 19.41 40 35.5 0.77 13 18.0 0.36 7 136.6 13.59 Max 26.09 57 41.4 1.61 26 24.5 0.60 18 232.4 31.03 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 ASP- 36 - HG2 PRO 37 3.92 6 0.14 0.44 + + ++ +* # peak 93 # SUP 3.79 HN ASP- 36 - HG3 PRO 43 # SUP 1.50 HN ASP- 36 - HB3 GLU- 40 # SUP 0.08 Upper HB3 GLU- 93 - HN ARG+ 94 3.75 12 0.30 0.64 +* +++ +++++ ++ # peak 173 # SUP 4.54 Upper HN THR 64 - HA ASN 65 4.41 20 0.62 0.79 ++++++++++++++++*+++ # peak 248 # SUP 2.95 Upper HA PRO 86 - HN TYR 87 3.01 11 0.27 0.53 +*+ ++ + +++ + + # peak 251 # SUP 3.25 Upper HN TYR 87 - HB3 GLU- 91 3.71 6 0.19 0.56 + *+ + + + # peak 267 # SUP 2.37 HB3 GLU- 91 - HN MET 98 # SUP 0.02 Upper HN GLU- 93 - HB3 GLU- 93 3.10 6 0.15 0.34 ++ + *+ + # peak 295 # SUP 3.62 HB3 GLU- 91 - HN GLU- 93 # SUP 0.93 Upper QB ALA 92 - HN GLU- 93 3.41 13 0.33 0.38 *++ +++ ++ +++++ # peak 297 # SUP 3.52 Upper HN ASN 38 - HB3 GLU- 40 3.99 9 0.35 0.92 + + + + *++ ++ # peak 342 # SUP 1.84 Upper HB2 ARG+ 52 - HN LEU 54 4.59 15 0.53 1.07 + + +++*++++ ++++ + # peak 400 # SUP 0.95 HN LEU 54 - HB2 LEU 82 # SUP 0.75 Upper HN HIS 51 - HB2 PHE 60 4.83 8 0.28 0.58 + + * +++ ++ # peak 439 # SUP 0.64 HN HIS 51 - HB3 TYR 59 # SUP 1.07 Upper HB2 PHE 41 - HN HIS 51 5.10 12 0.33 0.94 +++++ + + + + ++* # peak 441 # SUP 2.12 HB3 PHE 41 - HN HIS 51 # SUP 2.67 Upper HN HIS 69 - HB3 PHE 70 4.55 17 0.45 0.79 ++++ ++*+++++ +++++ # peak 491 # SUP 5.47 Upper HN HIS 69 - HZ PHE 70 4.75 19 0.46 0.62 +++++++++++*++++ +++ # peak 495 # SUP 4.68 Upper HN ASP- 42 - HA ASP- 44 4.82 7 0.30 0.44 ++ + * + + + # peak 506 # SUP 1.01 Upper HN HIS 75 - HB3 LYS+ 77 3.52 16 0.38 0.62 ++++++++++++++*+ # peak 519 # SUP 5.90 HN HIS 75 - HB3 LYS+ 76 # SUP 5.41 Upper HA PHE 70 - HN HIS 75 5.26 9 0.35 0.95 ++ + ++ + *++ # peak 527 # SUP 1.43 Upper HG3 ARG+ 78 - HN LYS+ 80 3.76 19 0.45 0.59 ++++++++++++++ +++*+ # peak 551 # SUP 3.31 Upper HN LEU 79 - HG LEU 79 3.64 12 0.30 0.52 +++ +++ + +*+ ++ # peak 585 # SUP 8.54 Upper HN LEU 79 - HG3 LYS+ 80 3.72 9 0.26 0.64 ++ *+ + + + + + # peak 588 # SUP 5.85 HN LEU 79 - HG2 LYS+ 80 # SUP 5.75 HG2 LYS+ 76 - HN LEU 79 # SUP 1.11 HN LEU 79 - HD2 LYS+ 80 # SUP 5.21 Upper HN LYS+ 76 - HG2 LYS+ 76 4.05 14 0.30 0.54 *++++++ +++ + ++ + # peak 612 # SUP 6.36 Upper HG3 ARG+ 71 - HN SER 72 4.06 6 0.17 0.66 + * ++ + + # peak 626 # SUP 7.17 Upper HN ARG+ 52 - HG LEU 66 3.98 17 0.59 0.99 ++ +++++++++++*++ + # peak 737 # SUP 2.68 QD1 LEU 50 - HN ARG+ 52 # SUP 2.28 HN ARG+ 52 - QD2 LEU 82 # SUP 0.32 HN ARG+ 52 - HB2 ARG+ 58 # SUP 1.23 HN ARG+ 52 - HG LEU 82 # SUP 0.33 Upper HN ARG+ 52 - HG2 ARG+ 52 4.42 8 0.25 0.50 ++ + + ++ + * # peak 742 # SUP 6.90 HB3 LEU 50 - HN ARG+ 52 # SUP 2.17 Upper HN ARG+ 52 - HA TYR 59 4.54 7 0.26 0.62 + + ++ + + * # peak 746 # SUP 0.97 HN ARG+ 52 - HA PHE 60 # SUP 0.85 Upper HN ARG+ 52 - QD2 LEU 66 5.13 9 0.24 0.68 ++ + + +++ +* # peak 749 # SUP 0.75 Upper HN CYS 53 - HB2 LEU 79 4.05 18 0.59 0.77 +++++++++++*++++++ # peak 755 # SUP 2.00 HN CYS 53 - QB ALA 57 # SUP 4.41 HN CYS 53 - QB ALA 55 # SUP 0.69 Upper HG LEU 54 - HN ALA 55 4.45 11 0.29 0.78 + ++ +++ * ++++ # peak 799 # SUP 6.61 Upper HN GLU- 91 - HG2 GLU- 93 3.94 10 0.32 0.99 ++ +++ + + +*+ # peak 941 # SUP 1.10 Upper HB3 PRO 37 - HA GLU- 40 3.71 15 0.46 1.11 ++ +++ +++ +*+++++ # peak 276 # SUP 1.79 Upper HG2 PRO 37 - HA GLU- 40 3.26 9 0.32 0.98 + ++ *+ + +++ # peak 277 # SUP 3.34 HA GLU- 40 - HG3 PRO 43 # SUP 0.80 Upper HA LEU 50 - QD2 LEU 50 3.33 12 0.43 0.78 ++++*+ + ++ + ++ # peak 319 # SUP 4.97 Upper HB2 PRO 43 - HA ASP- 44 4.12 8 0.27 0.70 + + + *+++ + # peak 347 # SUP 3.83 HB3 PRO 37 - HA ASP- 44 # SUP 0.94 Upper HB3 PRO 37 - HD3 PRO 43 3.65 7 0.27 0.95 + + +*++ + # peak 408 # SUP 3.89 Upper HG3 PRO 37 - HD3 PRO 43 2.97 8 0.28 0.65 ++ + ++ + *+ # peak 410 # SUP 6.52 Upper HB2 ASP- 44 - HA LEU 45 3.32 20 0.60 0.91 +++++++*++++++++++++ # peak 1058 # SUP 4.75 Upper HG LEU 45 - QD2 LEU 50 3.84 9 0.25 0.86 ++ ++ * + + + + # peak 1260 # SUP 2.43 Upper HG LEU 45 - HG LEU 50 3.28 6 0.18 0.39 + +++ * + # peak 1272 # SUP 4.15 Upper HB2 ARG+ 58 - HG2 LYS+ 76 4.09 15 0.36 0.64 +++ ++ + + +++ ++++* # peak 1520 # SUP 0.75 Upper HB2 ASP- 42 - QD1 LEU 45 4.25 12 0.34 0.64 +++++ * + ++ + + + # peak 1702 # SUP 5.03 Upper HA CYS 53 - HB2 LEU 54 5.26 6 0.13 0.42 + + + + + * # peak 1720 # SUP 5.42 Upper HD2 ARG+ 78 - HG LEU 82 4.78 7 0.25 0.44 + * ++ ++ + # peak 1733 # SUP 1.48 QD2 LEU 54 - HD2 ARG+ 78 # SUP 1.25 Upper HG3 ARG+ 78 - HG LEU 82 4.66 8 0.21 0.73 + + + + + *++ # peak 1734 # SUP 1.67 QD2 LEU 54 - HG3 ARG+ 78 # SUP 1.50 HG2 PRO 37 - HB2 LEU 45 # SUP 0.10 HG3 PRO 43 - HB2 LEU 45 # SUP 0.72 Upper HB2 TYR 87 - HN GLU- 90 5.08 7 0.21 0.67 + ++ + + + * # peak 1812 # SUP 1.34 HB3 TYR 87 - HN GLU- 90 # SUP 1.16 Upper HN GLU- 90 - HB3 GLU- 93 4.45 14 0.35 0.70 ++++ ++++++*+ ++ # peak 1854 # SUP 2.29 Upper HA THR 68 - HA HIS 69 4.17 20 0.53 0.62 ++++++++++++*+++++++ # peak 1891 # SUP 5.45 Upper HB3 HIS 51 - HG LEU 66 3.96 7 0.25 0.51 + + + *++ + # peak 1896 # SUP 2.44 Upper HG LEU 66 - HN LYS+ 67 4.46 15 0.38 0.60 + ++* ++++ ++ +++++ # peak 1903 # SUP 8.50 Upper HB2 HIS 69 - HZ PHE 70 5.50 11 0.28 0.61 ++ +*+ ++ ++ ++ # peak 1945 # SUP 4.13 Upper HA SER 63 - HN LYS+ 67 4.80 8 0.23 0.46 ++ ++ + *++ # peak 1977 # SUP 3.95 Upper HB3 ASP- 42 - QD2 LEU 45 4.38 11 0.41 0.93 +++* ++ ++ + + + # peak 1995 # SUP 4.66 Upper HB2 ASP- 42 - QD2 LEU 45 3.99 14 0.43 0.97 +++ +++ ++++ ++*+ # peak 1996 # SUP 6.81 QD2 LEU 45 - HB3 TYR 59 # SUP 4.01 Upper HB2 HIS 51 - HB2 LEU 66 4.83 7 0.26 0.43 * + + + +++ # peak 2029 # SUP 1.47 Upper HG3 PRO 37 - HA PRO 43 4.15 6 0.15 0.48 + + ++* + # peak 2049 # SUP 4.96 HG3 PRO 37 - HA GLU- 40 # SUP 4.00 Upper QD1 LEU 45 - HD2 PRO 46 3.87 8 0.27 0.78 +++ ++ + *+ # peak 2055 # SUP 7.71 Upper QD1 LEU 45 - HD3 PRO 46 4.03 6 0.17 0.72 + + ++ +* # peak 2062 # SUP 7.52 Upper HA ASP- 42 - HD3 PRO 43 3.41 20 0.41 0.43 ++++++++++++*+++++++ # peak 2066 # SUP 4.83 Upper HA LEU 66 - HA HIS 69 4.71 16 0.51 0.78 +++++ ++++*++++ ++ # peak 2178 # SUP 2.18 Upper HB3 CYS 53 - HB3 LEU 54 5.41 10 0.26 0.48 + *++ ++ ++++ # peak 2237 # SUP 5.58 HB3 CYS 53 - HB3 LEU 82 # SUP 1.28 HB3 CYS 53 - HB3 LEU 66 # SUP 1.48 Upper HA HIS 75 - HE1 HIS 75 5.50 12 0.33 0.66 + ++ + + *+++++ + # peak 50 # SUP 2.28 Upper QD PHE 70 - QD2 LEU 79 5.15 8 0.26 0.65 ++ ++ ++* + # peak 140 # SUP 2.65 Angle PSI PRO 46 122.00 150.00 8 5.88 14.32 ++ ++ + +*+ Angle PSI CYS 53 118.00 150.00 12 6.98 15.04 + +++* + +++++ + Angle PHI LEU 54 289.00 309.00 6 3.64 10.75 + *+ + + + Angle PHI TYR 59 206.00 254.00 11 5.42 11.62 +++ *+++ ++ ++ Angle PSI ASN 65 309.00 335.00 9 4.91 8.77 +* + + + +++ + Angle PSI LEU 66 307.00 327.00 13 5.45 9.51 ++ ++++ + +*++ ++ Angle PSI THR 68 309.00 329.00 20 17.24 31.03 ++++*+++++++++++++++ Angle PSI HIS 69 311.00 331.00 6 3.71 11.26 + ++ +* + Angle PHI ASP- 74 285.00 305.00 9 5.28 14.78 ++ ++ + + + * + Angle PHI HIS 75 286.00 306.00 20 9.53 22.18 +++++++++++++++++*++ Angle PSI LYS+ 76 310.00 330.00 12 7.66 22.97 ++++++++ +++* Angle PHI LYS+ 77 285.00 305.00 8 4.56 16.76 + +++ +++* Angle PSI LEU 79 310.00 330.00 17 8.61 16.08 ++ +++++++++++*+ ++ Angle PHI LYS+ 80 286.00 306.00 10 5.45 10.17 ++ ++ + + ++*+ Angle PHI GLU- 90 283.00 303.00 15 7.56 16.16 ++++++++++*+ + ++ Angle PSI GLU- 90 311.00 331.00 10 5.00 13.26 + + +++ ++ +* + Angle PHI GLU- 91 273.00 305.00 9 4.35 11.28 +++ + *+++ + Angle PSI GLU- 91 309.00 349.00 9 4.59 10.46 +++ * + ++ + + 60 violated distance constraints. 18 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 1.67 +/- 0.61 A (1.09..3.41 A) Average heavy atom RMSD to mean : 2.18 +/- 0.63 A (1.64..4.01 A)