Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 56.58 30 62.5 1.50 56 35.8 0.52 30 303.8 19.97 2 56.77 29 61.4 1.82 40 29.8 0.56 23 353.4 38.36 3 58.34 30 63.5 1.54 52 36.0 0.55 25 326.4 27.21 4 58.67 34 64.1 1.94 47 31.6 0.62 25 291.9 28.39 5 58.95 29 58.4 2.29 48 34.3 0.66 21 277.3 21.31 6 59.53 28 62.0 1.39 51 33.4 0.60 24 310.5 33.45 7 59.91 34 62.6 1.43 47 35.0 0.48 30 381.3 24.84 8 60.39 33 61.5 1.69 48 33.1 0.74 20 296.3 30.84 9 61.02 31 60.7 1.91 49 34.3 0.57 20 298.2 27.56 10 61.04 33 65.0 1.91 47 37.8 0.67 23 297.1 32.13 11 61.55 33 64.6 2.11 49 37.0 0.54 22 300.4 32.09 12 61.69 31 64.3 1.49 60 38.5 0.73 20 319.2 36.20 13 61.71 30 64.8 1.99 51 35.0 0.63 23 314.1 29.22 14 61.90 32 63.9 1.87 40 33.2 0.74 25 310.8 31.64 15 62.37 31 65.8 1.58 49 35.8 0.66 21 336.7 31.19 16 62.77 31 61.7 1.61 62 41.9 0.61 26 381.2 25.30 17 62.98 31 62.6 1.66 57 39.3 0.65 26 367.7 35.79 18 63.03 30 66.4 1.65 52 36.2 0.67 21 299.8 24.00 19 63.34 29 61.4 1.57 68 40.6 0.68 26 369.1 34.17 20 63.91 28 60.7 1.84 53 38.3 0.55 27 430.3 31.02 Ave 60.82 31 62.9 1.74 51 35.9 0.62 24 328.3 29.74 +/- 2.08 2 1.9 0.23 7 2.9 0.07 3 38.6 4.81 Min 56.58 28 58.4 1.39 40 29.8 0.48 20 277.3 19.97 Max 63.91 34 66.4 2.29 68 41.9 0.74 30 430.3 38.36 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 THR 64 - HA ASN 65 4.36 17 0.68 0.81 ++++ *++++++++++ ++ # peak 248 # SUP 2.95 Upper HN ASN 38 - HB3 GLU- 40 3.94 6 0.44 1.19 + ++*+ + # peak 342 # SUP 1.09 HN ASN 38 - HB ILE 61 # SUP 0.02 Upper HB2 ARG+ 52 - HN LEU 54 4.53 8 0.48 0.94 + + +++*+ + # peak 400 # SUP 1.54 HN LEU 54 - HB2 LEU 82 # SUP 0.75 Upper HN HIS 69 - HZ PHE 70 4.69 20 1.40 1.66 ++++++++++++++++*+++ # peak 495 # SUP 5.02 Upper HN HIS 75 - HA LYS+ 77 4.75 16 0.86 1.42 ++ +*+++++++++ +++ # peak 531 # SUP 3.77 Upper HN SER 83 - HN GLU- 85 4.56 6 0.44 0.71 ++ * + ++ # peak 673 # SUP 1.31 Upper HB2 PHE 41 - HN ARG+ 52 4.71 7 0.55 1.12 + ++ * + ++ # peak 745 # SUP 1.50 HB3 PHE 41 - HN ARG+ 52 # SUP 2.41 Upper HN TYR 59 - HB3 LEU 79 4.23 16 1.08 1.84 ++++ +++ ++ ++++++* # peak 817 # SUP 2.51 Upper HB3 GLN 81 - HA GLN 89 3.90 10 0.50 0.94 ++ ++ *++ + + + # peak 264 # SUP 1.13 HB3 PRO 86 - HA GLN 89 # SUP 0.19 Upper HB3 PRO 37 - HA GLU- 40 3.72 15 0.86 1.30 ++ ++ +*+++ ++++ ++ # peak 276 # SUP 1.34 Upper HG2 PRO 37 - HA GLU- 40 3.27 7 0.46 1.06 +*+ + + + + # peak 277 # SUP 3.69 HA GLU- 40 - HG3 PRO 43 # SUP 0.28 Upper HD2 PRO 37 - HD2 PRO 43 2.40 6 0.47 1.45 + + + + * + # peak 391 # SUP 2.80 Upper HB2 LEU 82 - HA SER 83 3.41 17 0.86 1.37 ++++++ +*+++++ ++++ # peak 490 # SUP 3.36 Upper HD2 LYS+ 80 - HB2 LEU 82 2.41 19 1.22 1.82 +++*+++++++++++++++ # peak 514 # SUP 1.55 HG2 LYS+ 80 - HB2 LEU 82 # SUP 1.83 HG3 LYS+ 80 - HB2 LEU 82 # SUP 2.72 Upper HD3 LYS+ 76 - HD2 LYS+ 77 3.44 6 0.42 1.03 *++ + ++ # peak 715 # SUP 2.81 HG3 LYS+ 76 - HD2 LYS+ 77 # SUP 3.72 HD2 LYS+ 77 - HD3 LYS+ 80 # SUP 0.21 Upper HD3 LYS+ 80 - HA LEU 82 4.11 19 1.00 1.40 ++++++*+++ +++++++++ # peak 727 # SUP 2.01 Upper HG2 LYS+ 80 - HA LEU 82 4.29 11 0.61 1.65 + + + ++++++ +* # peak 867 # SUP 3.02 HG3 LYS+ 80 - HA LEU 82 # SUP 2.95 HG2 LYS+ 80 - HA ALA 96 # SUP 0.02 Upper HG2 LYS+ 80 - HA LEU 82 4.06 15 0.74 1.49 + + + ++++++++++* + # peak 868 # SUP 3.02 HG3 LYS+ 80 - HA LEU 82 # SUP 2.95 HG3 LYS+ 80 - HA GLN 89 # SUP 0.82 HG2 LYS+ 80 - HA GLN 89 # SUP 0.84 HB2 SER 72 - HG2 LYS+ 77 # SUP 0.81 Upper QD2 LEU 54 - HA LEU 82 3.05 7 0.35 1.22 * + ++++ + # peak 906 # SUP 5.04 Upper HB2 ASP- 44 - HA LEU 45 3.32 15 0.75 1.06 +++ + ++* ++++++++ # peak 1058 # SUP 4.65 Upper HA PHE 70 - QE PHE 70 3.59 20 1.00 1.19 ++++++++++++++++++*+ # peak 1512 # SUP 5.82 Upper HA PHE 70 - HZ PHE 70 5.16 20 1.08 1.19 +++++++++*++++++++++ # peak 1516 # SUP 4.99 Upper HB2 ARG+ 58 - HG2 LYS+ 76 4.10 8 0.44 0.91 * + ++ + +++ # peak 1520 # SUP 1.50 Upper HA PHE 60 - HB ILE 61 4.83 17 0.72 0.85 +*++++ ++++++++ ++ + # peak 1577 # SUP 6.17 HA TYR 59 - HB ILE 61 # SUP 1.56 Upper HA LEU 79 - HB3 LEU 82 4.70 6 0.47 1.06 * ++ + ++ # peak 1679 # SUP 2.85 HB3 LEU 82 - HB3 SER 88 # SUP 0.95 Upper HD3 LYS+ 80 - HA LEU 82 3.47 12 0.68 1.31 + + ++ *+++ + + + + # peak 1682 # SUP 2.01 HG LEU 54 - HA LEU 82 # SUP 1.50 Upper HA HIS 51 - HG LEU 66 4.01 8 0.51 1.39 + ++* ++ ++ # peak 1897 # SUP 1.99 Upper HG LEU 66 - QD PHE 70 4.07 20 0.92 1.30 ++++*+++++++++++++++ # peak 1902 # SUP 3.58 HG LEU 66 - HN HIS 69 # SUP 4.60 Upper HB2 ASP- 42 - QD2 LEU 45 3.99 6 0.48 0.96 + * + + + + # peak 1996 # SUP 6.79 QD2 LEU 45 - HB3 TYR 59 # SUP 4.55 Upper HA ASP- 42 - HD2 PRO 43 2.84 18 0.85 1.06 +++++*++ +++++++ +++ # peak 2067 # SUP 5.69 Upper HA LEU 79 - HG LEU 82 4.11 8 0.54 1.57 ++ + + + + +* # peak 2175 # SUP 1.74 HA LEU 79 - QD2 LEU 82 # SUP 2.19 QD2 LEU 54 - HA LEU 79 # SUP 0.40 Upper HA LEU 66 - HA HIS 69 4.72 9 0.53 0.85 + + +++ + + + * # peak 2178 # SUP 2.34 Upper HG LEU 66 - QD PHE 70 4.72 12 0.65 1.12 ++ * ++++++ + ++ # peak 139 # SUP 3.58 Upper HN LEU 66 - QE PHE 70 4.49 13 0.73 1.13 ++*+++ ++ ++++ + # peak 166 # SUP 3.12 QE PHE 70 - HN ARG+ 71 # SUP 7.35 Upper HZ PHE 70 - HN SER 72 5.29 17 1.28 2.29 + ++*+++++++++ ++ ++ # peak 177 # SUP 3.19 HZ PHE 70 - HN SER 83 # SUP 0.11 HZ PHE 70 - HN LEU 82 # SUP 0.02 HZ PHE 70 - HN LEU 79 # SUP 0.02 Angle PSI HIS 51 112.00 150.00 7 3.74 11.08 + + + + + * + Angle PSI ARG+ 52 129.00 163.00 7 2.63 9.59 + * ++ + ++ Angle PHI CYS 53 265.00 307.00 7 3.91 12.17 + +++* + + Angle PSI CYS 53 118.00 150.00 7 6.51 25.77 +++ +* ++ Angle PHI LEU 54 289.00 309.00 9 5.91 23.21 ++ ++ + *++ + Angle PSI LEU 54 313.00 343.00 7 5.55 34.17 + + + ++ *+ Angle PHI ALA 55 283.00 303.00 6 5.42 20.77 + + + + *+ Angle PSI ALA 55 318.00 342.00 6 3.73 23.11 + + +++ * Angle PHI ARG+ 58 210.00 254.00 9 6.50 18.16 ++ ++ * ++ + + Angle PHI TYR 59 206.00 254.00 6 2.75 9.83 *+ + + ++ Angle PHI ASN 65 287.00 307.00 8 4.79 7.94 + + ++ ++ + * Angle PSI LEU 66 307.00 327.00 18 9.28 12.98 ++++ +++++++*++++++ Angle PSI THR 68 309.00 329.00 17 10.12 16.63 ++++++++ ++++*++ ++ Angle PSI HIS 69 311.00 331.00 7 3.97 10.06 + ++++ *+ Angle PHI PHE 70 266.00 302.00 10 5.06 11.73 + ++*++ + + + + Angle PHI LYS+ 73 291.00 311.00 12 7.11 17.05 + ++ +++ + +++* + Angle PSI ASP- 74 308.00 328.00 16 8.65 28.85 +*++++ ++++++++ + + Angle PHI HIS 75 286.00 306.00 17 10.88 17.90 + ++++++++ + +*+++++ Angle PSI HIS 75 304.00 324.00 17 9.95 34.34 +*++ ++++ +++ ++++++ Angle PSI LYS+ 76 310.00 330.00 20 15.87 31.02 +++++++++++++++++++* Angle PHI LYS+ 77 285.00 305.00 18 14.54 27.49 ++++ ++++++++*+++++ Angle PHI LEU 79 285.00 305.00 13 8.32 19.16 * + +++ + ++ +++++ Angle PSI LEU 79 310.00 330.00 13 10.34 24.62 +++ +++ + + ++* ++ Angle PSI LYS+ 80 311.00 331.00 18 21.67 36.20 ++ ++++++++*+++++ ++ Angle PHI GLN 81 282.00 302.00 20 24.89 33.45 +++++*++++++++++++++ Angle PSI GLN 81 312.00 338.00 16 9.67 18.09 ++++ ++++ *++++ +++ Angle PHI LEU 82 271.00 301.00 8 4.22 19.88 ++ ++ +++ * Angle PSI LEU 82 319.00 341.00 14 10.16 27.56 ++++++*++ ++ ++ + Angle PHI GLN 89 278.00 300.00 12 5.87 15.10 + + ++ ++++++ +* Angle PSI GLN 89 305.00 355.00 7 5.49 30.16 +++ + ++ * Angle PHI GLU- 90 283.00 303.00 14 7.57 19.15 + +*+++ ++ ++++++ Angle PSI GLU- 90 311.00 331.00 10 4.41 11.49 + ++ + * + + +++ Angle PHI GLU- 91 273.00 305.00 9 4.38 9.77 ++ +++* ++ + Angle PSI GLU- 91 309.00 349.00 9 4.79 11.60 ++ + + + + +* + Angle PHI GLU- 93 284.00 304.00 6 2.69 7.83 *+ + ++ + 35 violated distance constraints. 35 violated angle constraints. RMSDs for residues 40..82: Average backbone RMSD to mean : 1.45 +/- 0.46 A (0.91..2.43 A) Average heavy atom RMSD to mean : 1.93 +/- 0.48 A (1.35..2.96 A)