Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 36.27 20 47.2 1.47 25 23.8 0.36 17 244.7 25.06 2 37.65 17 48.1 1.81 33 23.8 0.57 17 188.5 14.41 3 38.16 20 46.1 1.72 37 25.4 0.48 20 263.5 20.72 4 38.38 15 45.9 1.54 29 24.8 0.38 24 302.5 24.28 5 39.61 22 49.9 1.31 32 25.2 0.45 21 267.1 18.49 6 40.15 22 49.2 2.00 30 24.3 0.56 26 271.8 19.50 7 40.94 15 48.1 1.39 35 30.0 0.51 24 294.6 26.21 8 40.97 16 50.7 1.68 36 26.1 0.49 19 252.7 26.17 9 41.58 19 51.7 1.72 42 30.6 0.50 18 244.0 21.25 10 41.98 23 48.6 1.37 39 29.1 0.49 25 317.6 18.91 11 42.05 22 51.4 2.11 33 26.9 0.49 20 232.8 15.55 12 42.06 24 50.7 1.28 34 27.9 0.52 25 255.1 20.01 13 42.13 25 51.6 1.17 35 27.9 0.58 23 232.7 20.26 14 42.44 21 50.2 1.50 29 27.3 0.55 24 314.5 28.29 15 42.49 20 49.6 1.95 35 29.6 0.55 22 280.4 19.01 16 42.52 23 51.3 1.57 29 27.2 0.43 23 283.7 24.79 17 43.10 19 47.8 1.30 41 29.6 0.68 22 341.4 28.56 18 43.11 19 48.9 1.80 43 28.0 0.41 20 273.2 26.09 19 43.12 23 49.2 1.29 40 29.4 0.59 27 319.1 18.60 20 43.36 17 50.8 1.55 40 28.8 0.58 23 316.4 27.66 Ave 41.10 20 49.4 1.58 35 27.3 0.51 22 274.8 22.19 +/- 2.02 3 1.7 0.26 5 2.1 0.07 3 36.6 4.15 Min 36.27 15 45.9 1.17 25 23.8 0.36 17 188.5 14.41 Max 43.36 25 51.7 2.11 43 30.6 0.68 27 341.4 28.56 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 4.18 20 0.86 0.97 ++++++++++++++++++*+ # peak 95 # SUP 5.21 Upper HN THR 64 - HA ASN 65 4.43 7 0.60 0.74 ++ + * + + + # peak 248 # SUP 3.00 Upper HN HIS 69 - HZ PHE 70 4.76 17 0.76 1.12 +++ +++ +++++++*+++ # peak 495 # SUP 4.83 Upper HA PHE 70 - HN HIS 75 5.28 6 0.28 0.87 + + + ++ * # peak 527 # SUP 1.18 Upper HN HIS 75 - HA LYS+ 77 4.82 15 0.91 1.31 ++ *+ +++++++++ ++ # peak 531 # SUP 3.95 Upper HG LEU 79 - HN LYS+ 80 4.34 11 0.59 1.13 + +++ ++ ++++ * # peak 550 # SUP 7.93 Upper QD1 LEU 50 - HN ARG+ 52 3.99 11 0.51 1.10 *++ ++ ++++ + + # peak 737 # SUP 2.53 HN ARG+ 52 - HG LEU 66 # SUP 2.62 HN ARG+ 52 - QD2 LEU 82 # SUP 0.48 HN ARG+ 52 - HG LEU 82 # SUP 0.26 HN ARG+ 52 - HB2 ARG+ 58 # SUP 1.18 Upper HN CYS 53 - HB2 LEU 79 4.07 10 0.62 0.92 +++ ++ + ++ + * # peak 755 # SUP 1.71 HN CYS 53 - QB ALA 57 # SUP 4.02 HN CYS 53 - QB ALA 55 # SUP 0.70 HN ARG+ 52 - HB2 LEU 79 # SUP 1.82 Upper HN TYR 59 - HB3 LEU 79 4.30 9 0.65 1.80 + + ++ + ++* + # peak 817 # SUP 3.54 Upper HA GLN 81 - HA VAL 84 3.59 9 0.49 1.57 + ++ + ++* ++ # peak 108 # SUP 1.70 HA LYS+ 80 - HA VAL 84 # SUP 1.17 Upper HB3 PRO 37 - HA GLU- 40 3.79 7 0.50 0.85 + + + + + +* # peak 276 # SUP 1.24 Upper HG2 PRO 37 - HA GLU- 40 3.33 7 0.38 1.04 *+ ++ + ++ # peak 277 # SUP 3.40 HA GLU- 40 - HG3 PRO 43 # SUP 0.72 HA GLU- 40 - HB3 PRO 43 # SUP 0.42 Upper HB2 LEU 82 - HA SER 83 3.47 20 0.94 1.48 +++++++*++++++++++++ # peak 490 # SUP 3.32 HA PRO 46 - HB2 LEU 82 # SUP 0.59 Upper HA LEU 79 - HB2 LYS+ 80 4.08 10 0.75 1.38 ++ + *+ +++ + + # peak 635 # SUP 0.02 HB2 LYS+ 80 - HB3 SER 88 # SUP 0.02 HA THR 64 - HB3 LYS+ 73 # SUP 0.02 HB3 LYS+ 73 - HA LEU 79 # SUP 0.02 HA ALA 57 - HB2 LYS+ 80 # SUP 0.02 Upper HA PHE 70 - QE PHE 70 3.66 20 1.02 1.09 +++++++++*++++++++++ # peak 1512 # SUP 5.64 Upper HA PHE 60 - HB ILE 61 4.92 10 0.59 0.72 + ++ ++ + *++ + # peak 1577 # SUP 6.34 HA TYR 59 - HB ILE 61 # SUP 1.63 Upper HG LEU 66 - QD PHE 70 4.15 9 0.59 1.02 ++ + +++ ++* # peak 1902 # SUP 3.60 HG LEU 66 - HN HIS 69 # SUP 5.24 Upper HD21 ASN 65 - HG LEU 66 4.20 12 0.74 1.16 ++++++ + *+++ + # peak 1904 # SUP 4.79 HN ARG+ 52 - HG LEU 66 # SUP 2.62 Upper HB3 ASP- 42 - QD2 LEU 45 4.47 9 0.43 0.77 + +*++ ++++ # peak 1995 # SUP 4.78 Upper HN ALA 55 - HB3 CYS 56 5.24 10 0.45 0.95 + ++ *+ ++ ++ + # peak 2010 # SUP 4.14 HB3 CYS 56 - HN TYR 59 # SUP 2.82 HB3 CYS 56 - HE1 HIS 75 # SUP 0.82 Upper HB2 HIS 75 - HB3 LYS+ 77 3.78 9 0.57 1.28 + + *+ + + ++ + # peak 2027 # SUP 3.20 HB3 HIS 75 - HB3 LYS+ 77 # SUP 3.13 HG3 ARG+ 71 - HB2 HIS 75 # SUP 2.72 HG3 ARG+ 71 - HB3 HIS 75 # SUP 2.47 Upper HG3 PRO 37 - HA ASP- 42 4.56 8 0.42 1.06 + + + +*+ ++ # peak 2048 # SUP 3.48 HA ASP- 36 - HG3 PRO 37 # SUP 3.83 Upper HA ASP- 42 - HD2 PRO 43 2.90 20 0.96 1.04 ++++++++*+++++++++++ # peak 2067 # SUP 5.68 Upper HA LEU 66 - HA HIS 69 4.81 9 0.52 1.09 ++ +++++ + * # peak 2178 # SUP 2.34 Upper QE PHE 60 - HN LEU 66 4.85 11 0.47 0.89 ++ ++ +++*+ + + # peak 148 # SUP 3.08 QE PHE 60 - HN ARG+ 71 # SUP 0.23 Upper HZ PHE 70 - HN SER 72 5.50 12 0.92 2.11 ++ ++ ++*++ ++ + # peak 177 # SUP 2.84 HZ PHE 70 - HN SER 83 # SUP 0.10 HZ PHE 70 - HN LEU 79 # SUP 0.02 HZ PHE 70 - HN LEU 82 # SUP 0.02 Angle PSI PRO 46 122.00 150.00 7 4.39 10.29 + * ++++ + Angle PHI ARG+ 52 206.00 254.00 10 5.55 20.72 +* ++ ++++ + + Angle PHI CYS 53 265.00 307.00 11 4.68 9.04 ++ + +++* ++ + + Angle PSI CYS 53 118.00 150.00 13 8.29 16.58 +++*++ ++ ++ + + + Angle PHI LEU 54 289.00 309.00 7 4.27 17.89 + +* ++ + + Angle PHI ARG+ 58 210.00 254.00 12 8.74 21.39 + ++ ++ + ++ *+++ Angle PSI ARG+ 58 142.00 170.00 9 5.85 17.64 ++* + +++ ++ Angle PHI PHE 60 220.00 256.00 8 3.34 12.25 + + ++ + +* + Angle PHI ASN 65 287.00 307.00 13 5.27 7.48 + + +++* +++ ++++ Angle PSI ASN 65 309.00 335.00 9 4.66 7.64 +* +++ ++ ++ Angle PHI LEU 66 285.00 305.00 11 8.03 16.85 ++ ++ +*+++ + + Angle PSI LEU 66 307.00 327.00 13 5.60 12.51 +++ ++ +++++ +* + Angle PSI THR 68 309.00 329.00 19 11.61 19.01 ++++ +++++++++*+++++ Angle PSI HIS 69 311.00 331.00 9 5.29 11.04 + + +++ + *+ + Angle PHI PHE 70 266.00 302.00 7 5.57 20.26 ++ ++ +* + Angle PSI PHE 70 329.00 5.00 15 7.08 15.56 +++++ ++ +++* ++++ Angle PHI LYS+ 73 291.00 311.00 10 5.84 15.34 + ++ ++ ++ *+ + Angle PHI ASP- 74 285.00 305.00 13 6.69 23.63 + +++ ++ + +++*++ Angle PHI HIS 75 286.00 306.00 19 16.92 28.29 +++++++++ +++*++++++ Angle PSI HIS 75 304.00 324.00 14 7.02 21.33 ++ + +++ + +++ +*+ + Angle PSI LYS+ 76 310.00 330.00 20 17.45 28.56 ++++++++++++++++*+++ Angle PHI LYS+ 77 285.00 305.00 10 9.70 23.74 + + *+ + ++ ++ + Angle PHI ARG+ 78 287.00 307.00 8 4.76 19.50 + *++ + +++ Angle PSI LEU 79 310.00 330.00 16 8.72 16.05 +++++ +++++++ +++ * Angle PHI LYS+ 80 286.00 306.00 15 7.56 14.89 +*++ ++ +++++++ ++ Angle PHI LEU 82 271.00 301.00 7 4.10 12.56 + *+ + + ++ Angle PHI GLN 89 278.00 300.00 7 3.38 8.85 + ++ * ++ + Angle PHI GLU- 90 283.00 303.00 13 6.80 17.45 +++* +++++ +++ + Angle PSI GLU- 90 311.00 331.00 11 6.33 16.31 * + ++++ ++ + ++ Angle PHI GLU- 91 273.00 305.00 10 6.30 17.11 ++++ ++ + + +* Angle PSI GLU- 91 309.00 349.00 13 7.75 14.78 ++++ ++++ +++ +* Angle PHI GLU- 93 284.00 304.00 7 4.02 16.60 + ++ * + + + Angle PHI ARG+ 94 287.00 307.00 6 2.89 9.07 + ++ + * + 26 violated distance constraints. 33 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 2.17 +/- 0.39 A (1.42..2.91 A) Average heavy atom RMSD to mean : 2.65 +/- 0.39 A (1.93..3.31 A)