Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 35.14 19 45.3 1.03 28 24.3 0.42 19 254.7 23.40 2 35.98 18 43.9 1.01 38 28.9 0.48 18 265.3 22.76 3 36.04 19 44.2 1.07 36 26.1 0.47 22 276.3 24.17 4 36.36 17 44.5 1.21 28 24.9 0.47 21 291.3 23.46 5 37.11 21 45.7 1.16 28 26.3 0.44 19 266.9 23.57 6 37.29 21 46.1 1.12 32 25.9 0.50 22 292.9 24.64 7 37.37 21 47.0 1.03 37 27.3 0.47 24 298.6 23.71 8 37.77 19 47.9 1.27 30 25.3 0.57 19 276.9 27.18 9 38.00 24 48.3 1.20 27 23.7 0.50 16 242.0 23.61 10 38.25 23 47.0 1.05 35 26.8 0.55 19 273.1 22.41 11 38.37 26 47.3 1.23 32 25.3 0.49 19 243.1 24.01 12 38.41 18 47.8 1.21 32 27.2 0.55 19 269.2 24.13 13 38.59 17 47.7 1.14 34 28.4 0.48 19 274.2 23.73 14 38.62 23 46.7 1.07 31 29.2 0.55 22 284.7 23.91 15 38.69 18 49.5 1.16 33 27.8 0.51 22 272.6 21.15 16 38.81 24 46.9 1.00 33 29.9 0.68 23 282.4 24.42 17 38.99 22 45.8 1.21 36 27.5 0.53 22 308.6 23.23 18 39.03 18 46.2 1.13 41 28.6 0.57 25 309.2 27.38 19 39.04 23 48.7 1.18 28 28.3 0.47 24 283.3 24.65 20 39.27 18 48.6 1.26 32 26.1 0.63 20 296.0 30.89 Ave 37.86 20 46.8 1.14 33 26.9 0.52 21 278.1 24.32 +/- 1.16 3 1.5 0.08 4 1.7 0.06 2 18.2 2.02 Min 35.14 17 43.9 1.00 27 23.7 0.42 16 242.0 21.15 Max 39.27 26 49.5 1.27 41 29.9 0.68 25 309.2 30.89 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 20 0.85 0.86 +++++*++++++++++++++ # peak 95 # SUP 5.20 Upper HN THR 64 - HA ASN 65 4.58 8 0.51 0.68 +++++* + + # peak 248 # SUP 2.94 Upper HN PHE 60 - QE PHE 60 4.85 8 0.58 0.82 ++ + + + ++ * # peak 319 # SUP 5.07 Upper HN ILE 61 - HB2 HIS 69 4.54 9 0.54 1.26 ++ + ++++ + * # peak 461 # SUP 1.18 HB3 TYR 59 - HN ILE 61 # SUP 2.41 Upper HN HIS 75 - HA LYS+ 77 4.99 20 0.86 1.03 ++++++++++++++++*+++ # peak 531 # SUP 4.05 Upper HG LEU 79 - HN LYS+ 80 4.49 12 0.53 0.92 +* +++++++ + ++ # peak 550 # SUP 7.93 Upper HN ARG+ 52 - HB2 PHE 60 4.95 15 0.70 1.08 + ++++++ ++* + ++++ # peak 745 # SUP 4.25 HB2 PHE 41 - HN ARG+ 52 # SUP 0.68 Upper HN TYR 59 - HB3 LEU 79 4.45 15 0.78 1.21 +++++ + +++*+ +++ + # peak 817 # SUP 1.42 HN TYR 59 - HB2 LEU 82 # SUP 0.63 HG LEU 50 - HN TYR 59 # SUP 0.69 Upper HN TYR 59 - HB2 PHE 60 4.77 10 0.63 0.93 + ++ + + +++*+ # peak 821 # SUP 5.79 HB3 HIS 51 - HN TYR 59 # SUP 0.75 Upper HN HIS 69 - HZ PHE 70 4.93 16 0.69 1.12 +++* +++++ ++++++ + # peak 1234 # SUP 4.98 Upper HG2 PRO 37 - HA GLU- 40 3.24 15 0.74 0.95 +*++ ++ + ++ + +++++ # peak 277 # SUP 2.74 Upper HG LEU 45 - HA LEU 50 3.78 8 0.57 0.92 + +++ +* + + # peak 316 # SUP 3.20 Upper HA PHE 41 - HD3 PRO 43 3.78 20 0.92 1.00 +++++++*++++++++++++ # peak 404 # SUP 1.58 Upper HG LEU 54 - HB3 LEU 66 3.29 6 0.23 0.90 *+ + ++ + # peak 1110 # SUP 5.93 Upper HA LEU 54 - HB3 LEU 66 3.25 20 0.82 0.95 ++++++++++++++++*+++ # peak 1349 # SUP 7.03 HA GLU- 93 - HB3 ARG+ 94 # SUP 3.27 HA LEU 54 - HB3 LYS+ 67 # SUP 3.72 Upper QD1 LEU 54 - HA ASN 65 4.97 11 0.59 0.86 +++ + ++ * + + + + # peak 1366 # SUP 0.63 Upper HB2 ARG+ 58 - HG2 LYS+ 76 4.06 9 0.54 0.97 ++ + + ++* + + # peak 1520 # SUP 2.25 Upper HA PHE 60 - HB ILE 61 4.79 15 0.76 1.20 +++ +++*+ ++++ +++ # peak 1577 # SUP 6.42 HA TYR 59 - HB ILE 61 # SUP 1.78 Upper HN GLU- 40 - HB3 PHE 41 4.46 15 0.60 0.84 ++++ ++ + ++ * +++++ # peak 1618 # SUP 2.17 HN GLU- 40 - HB2 PHE 41 # SUP 2.32 Upper QB ALA 55 - HB3 LEU 66 4.44 11 0.56 0.76 + + + +++++ + *+ # peak 1721 # SUP 3.62 Upper HG LEU 66 - QD PHE 70 4.04 16 0.82 1.11 ++++*++ +++++ +++ + # peak 1902 # SUP 3.25 HG LEU 66 - HN HIS 69 # SUP 5.98 Upper HD2 ARG+ 58 - HG2 LYS+ 76 3.92 12 0.62 0.97 ++ +++ ++ *++++ # peak 2122 # SUP 1.74 Upper HA LEU 66 - HA HIS 69 4.68 11 0.63 1.14 ++ ++ ++ + +++ * # peak 2178 # SUP 2.23 Upper QD TYR 59 - HB2 PHE 60 3.92 19 0.95 1.21 +++++ ++++++++++*+++ # peak 84 # SUP 5.15 HB2 CYS 53 - QD TYR 59 # SUP 2.50 QD TYR 59 - HA LEU 66 # SUP 0.53 Upper HZ PHE 70 - HN SER 72 5.38 19 0.86 1.27 +++ +++*++++++++++++ # peak 177 # SUP 2.96 HZ PHE 70 - HN LEU 82 # SUP 0.08 HZ PHE 70 - HN SER 83 # SUP 0.08 HZ PHE 70 - HN LEU 79 # SUP 0.02 Angle PHI ASP- 42 231.00 279.00 20 23.48 24.65 ++++++++++++++++++*+ Angle PSI ASP- 42 118.00 152.00 20 17.25 18.25 +++++++++++++*++++++ Angle PSI HIS 51 112.00 150.00 20 9.95 22.81 +++++*++++++++++++++ Angle PHI CYS 53 265.00 307.00 13 6.34 13.52 +++ + + +++ + + +*+ Angle PHI ALA 55 283.00 303.00 15 8.60 16.27 ++*+ +++++ ++++ ++ Angle PHI ARG+ 58 210.00 254.00 20 17.59 30.89 +++++++++++++++++++* Angle PSI ARG+ 58 142.00 170.00 11 5.64 14.01 ++ *++ ++++ ++ Angle PHI PHE 60 220.00 256.00 20 9.80 13.74 ++*+++++++++++++++++ Angle PSI PHE 60 142.00 176.00 20 10.40 16.29 ++++++++++++++++*+++ Angle PHI ASN 65 287.00 307.00 12 6.74 14.11 ++*+ +++++ ++ + Angle PSI ASN 65 309.00 335.00 10 4.87 9.86 +++ ++++++* Angle PSI LEU 66 307.00 327.00 20 17.75 23.78 +++++++++++++*++++++ Angle PHI THR 68 284.00 304.00 14 5.54 11.94 ++++ ++ *++ + +++ + Angle PSI THR 68 309.00 329.00 6 3.75 10.08 +*+ + + + Angle PHI PHE 70 266.00 302.00 18 8.28 11.28 ++ +++++++++++++*++ Angle PSI PHE 70 329.00 5.00 14 6.96 14.85 ++++ + ++ +*++++ + Angle PHI HIS 75 286.00 306.00 20 9.08 11.55 ++++++++++++++++*+++ Angle PSI HIS 75 304.00 324.00 12 5.39 8.20 +++ ++ + + + + *++ Angle PSI LYS+ 76 310.00 330.00 19 12.62 17.25 +++++++++*+++ ++++++ Angle PHI LYS+ 77 285.00 305.00 18 11.65 17.02 +++++++++*++++++ ++ Angle PSI LYS+ 77 308.00 328.00 6 3.43 11.21 + ++ +*+ Angle PSI LEU 79 310.00 330.00 8 4.70 18.07 ++ + + *+++ Angle PHI LYS+ 80 286.00 306.00 13 4.85 12.42 +++ +++ + ++ *+++ Angle PHI GLU- 90 283.00 303.00 12 6.15 13.31 + +++++ * +++++ Angle PSI GLU- 90 311.00 331.00 7 2.78 7.94 + +++ ++ * 25 violated distance constraints. 25 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 0.73 +/- 0.35 A (0.33..1.82 A) Average heavy atom RMSD to mean : 1.31 +/- 0.36 A (0.94..2.29 A)