Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 53.14 25 60.8 1.38 36 36.5 0.55 35 442.1 32.30 2 54.16 26 59.2 1.39 38 35.6 0.75 35 469.6 46.79 3 57.46 24 66.5 1.38 48 42.6 0.53 35 482.8 23.91 4 57.91 30 66.8 1.24 37 38.2 0.59 28 421.6 38.89 5 59.42 27 64.5 1.93 42 40.4 0.60 38 491.7 20.34 6 60.41 34 66.3 1.20 44 42.9 0.68 31 427.9 26.30 7 60.99 29 63.9 1.40 59 45.4 0.69 34 467.2 28.15 8 60.99 34 68.0 1.50 40 38.1 0.58 37 496.5 24.36 9 61.56 27 65.6 1.51 53 45.3 0.59 39 518.9 23.50 10 61.57 30 63.2 1.61 42 41.1 0.60 40 562.2 32.36 11 61.80 32 66.7 1.25 49 43.9 0.71 37 454.3 29.09 12 62.79 31 72.5 1.28 46 43.7 0.72 36 483.7 35.38 13 64.56 31 69.9 2.13 50 43.2 0.59 31 443.5 27.27 14 65.13 32 68.7 1.64 44 42.7 0.57 38 531.2 31.95 15 65.24 35 68.5 1.50 40 41.8 0.44 36 485.4 56.06 16 65.30 35 69.3 1.48 51 45.0 0.57 31 428.6 32.96 17 66.30 40 68.4 1.91 48 40.5 0.71 31 449.6 31.44 18 66.43 35 74.2 1.39 53 45.7 0.51 35 507.9 40.26 19 66.86 38 70.0 1.25 50 42.3 0.55 41 564.8 33.16 20 67.05 39 70.4 2.29 53 45.8 0.66 43 513.0 27.18 Ave 61.95 32 67.2 1.53 46 42.0 0.61 36 482.1 32.08 +/- 3.97 4 3.6 0.30 6 3.0 0.08 4 41.1 8.25 Min 53.14 24 59.2 1.20 36 35.6 0.44 28 421.6 20.34 Max 67.05 40 74.2 2.29 59 45.8 0.75 43 564.8 56.06 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 HG2 PRO 112 - HA VAL 122 3.68 8 0.47 1.19 + + ++ +*+ + # peak 143 # SUP 4.33 HB3 SER 49 - HB2 GLU- 50 # SUP 2.70 Upper HD3 LYS+ 20 - HA ILE 29 3.88 9 0.54 1.07 ++ + + + ++ *+ # peak 574 # SUP 0.46 Upper HA THR 38 - QB ALA 42 4.31 8 0.54 1.50 + + * ++ + + + # peak 702 # SUP 0.75 HB THR 38 - QB ALA 42 # SUP 1.35 Upper HB3 LEU 23 - QG2 ILE 29 3.93 6 0.38 0.79 + + + +* + # peak 905 # SUP 0.91 QG2 ILE 29 - HB ILE 48 # SUP 0.75 HB2 LEU 17 - QG2 ILE 29 # SUP 0.02 Upper QD1 ILE 100 - QG2 ILE 101 2.66 8 0.56 1.22 * ++ ++ ++ + # peak 1199 # SUP 3.67 QG2 ILE 48 - QD1 ILE 100 # SUP 0.41 QG1 VAL 62 - QD1 ILE 100 # SUP 0.02 Upper HA1 GLY 58 - HB2 PRO 59 4.05 20 0.92 1.24 +++*++++++++++++++++ # peak 1469 # SUP 2.09 HA1 GLY 58 - HB3 LYS+ 60 # SUP 1.54 Upper HG3 ARG+ 53 - HB3 LYS+ 55 2.83 11 0.61 1.27 + ++ * ++ ++++ + # peak 2054 # SUP 1.09 HG3 LYS+ 63 - HB2 PRO 116 # SUP 0.32 HB3 LYS+ 63 - HB2 PRO 116 # SUP 0.73 HB3 LYS+ 55 - HG3 LYS+ 63 # SUP 0.02 HG2 PRO 31 - HB2 PRO 116 # SUP 0.02 HG2 PRO 31 - HB2 GLU- 75 # SUP 0.02 Upper HA ASN 15 - HB3 GLU- 18 4.27 7 0.52 0.90 ++ + + ++* # peak 2121 # SUP 1.84 HB3 GLU- 18 - HB THR 39 # SUP 2.12 Upper HB3 GLU- 18 - HB3 PHE 34 4.27 16 0.74 1.50 ++ ++ ++++++ +* ++++ # peak 2128 # SUP 2.47 HB3 GLU- 18 - HD3 ARG+ 84 # SUP 0.32 Upper HB3 HIS+ 14 - HA ASN 15 3.83 6 0.55 0.96 * + ++ ++ # peak 2177 # SUP 1.46 Upper HB2 GLU- 50 - HA1 GLY 58 4.00 7 0.50 1.11 + + + + + * + # peak 2315 # SUP 0.30 HG3 GLU- 45 - HB2 GLU- 50 # SUP 2.35 Upper HB2 GLU- 45 - HB2 GLU- 50 3.26 6 0.34 1.11 ++ + + + * # peak 2325 # SUP 2.33 HB3 GLU- 45 - HB2 GLU- 50 # SUP 2.72 HB2 GLU- 50 - HA1 GLY 58 # SUP 0.30 Upper HB ILE 48 - HB3 GLU- 50 3.33 19 1.03 1.91 +++++ ++++++++++*+++ # peak 2340 # SUP 1.09 HB3 LEU 23 - HB3 GLU- 50 # SUP 0.02 Upper HG2 PRO 116 - HB2 LYS+ 117 3.05 16 0.66 0.82 ++ +++++++*++++ + + # peak 2570 # SUP 2.03 Upper HA1 GLY 30 - HG3 PRO 31 3.75 13 0.91 1.48 +++++ ++ ++ +*+ + # peak 2696 # SUP 4.85 Upper HA1 GLY 30 - HG2 PRO 31 3.62 18 0.98 1.39 +++++ ++++++++*++++ # peak 2697 # SUP 5.89 Upper HB2 HIS+ 98 - QG2 ILE 101 4.97 6 0.36 0.94 + + + + + * # peak 3539 # SUP 2.45 QD1 ILE 68 - HB2 HIS+ 98 # SUP 0.75 QG1 VAL 40 - HB2 HIS+ 98 # SUP 0.47 Upper HB3 ASP- 28 - QD1 ILE 29 4.70 8 0.53 1.07 +* ++ ++ + + # peak 3799 # SUP 3.57 QD1 ILE 29 - HB3 GLU- 50 # SUP 2.36 Upper HA SER 69 - HN LEU 74 4.93 10 0.57 1.20 + * ++ + + + +++ # peak 37 # SUP 2.43 Upper HN MET 97 - HA HIS+ 98 4.17 14 0.65 0.82 ++++ +++* ++++ + + # peak 71 # SUP 1.67 Upper HN LYS+ 78 - HB THR 79 4.01 17 0.96 1.24 ++ *++++++++ ++ ++++ # peak 300 # SUP 2.66 Upper HD3 LYS+ 60 - HN GLU- 75 4.52 9 0.62 1.93 ++ *+ + + + + + # peak 392 # SUP 1.05 QG2 THR 24 - HN GLU- 75 # SUP 0.34 QB ALA 42 - HN GLU- 75 # SUP 0.02 Upper HB3 LEU 17 - HN VAL 94 4.12 13 0.68 1.15 ++ * +++ +++ ++++ # peak 506 # SUP 2.86 HB3 LYS+ 20 - HN VAL 94 # SUP 0.75 QB ALA 11 - HN VAL 94 # SUP 0.26 HD3 LYS+ 20 - HN VAL 94 # SUP 0.53 QG2 THR 39 - HN VAL 94 # SUP 0.02 Upper HB3 GLU- 18 - HN VAL 94 3.86 12 0.68 1.25 + + ++++++ ++*+ # peak 510 # SUP 3.87 HG2 PRO 31 - HN VAL 94 # SUP 0.99 Upper HN LYS+ 32 - HA ALA 33 3.91 15 0.79 1.25 + ++++*+ ++++++++ # peak 526 # SUP 1.52 Upper HA ILE 19 - HN PHE 34 3.89 20 1.15 1.51 ++++++++*+++++++++++ # peak 686 # SUP 0.89 Upper QG2 ILE 48 - HN VAL 65 3.84 12 0.73 1.64 +++ +++++ * + + + # peak 742 # SUP 0.75 HN VAL 65 - QG2 ILE 101 # SUP 0.02 Upper HN GLY 30 - HN LYS+ 32 5.50 16 0.78 1.13 +++ *+++++ +++++++ # peak 919 # SUP 1.81 Upper HN LYS+ 60 - HN THR 61 3.67 10 0.48 1.00 ++ *++ + +++ + # peak 1036 # SUP 4.04 Upper HN LYS+ 20 - HA THR 39 4.59 11 0.70 2.29 + ++ + ++++++* # peak 1163 # SUP 0.51 HN LYS+ 20 - HA2 GLY 30 # SUP 0.02 HA GLN 16 - HN LYS+ 20 # SUP 0.16 HN LYS+ 20 - HA VAL 99 # SUP 0.02 HN LYS+ 20 - HA TYR 83 # SUP 0.02 HN LYS+ 20 - HA ASN 89 # SUP 0.02 Angle PSI LEU 17 116.00 146.00 8 4.56 11.52 + + + + ++ *+ Angle PHI ILE 19 239.00 273.00 11 5.49 13.83 + ++ +++ + ++ + * Angle PSI PHE 21 106.00 132.00 8 4.74 20.02 + ++ ++ ++ * Angle PHI ARG+ 22 225.00 267.00 7 5.08 23.50 + ++*+ ++ Angle PHI ILE 29 214.00 268.00 6 3.70 15.74 + + +++ * Angle PSI ILE 29 109.00 149.00 9 5.34 15.67 +++ +* +++ + Angle PSI PRO 31 128.00 150.00 19 16.93 33.16 +++++++ ++++++++++*+ Angle PHI LYS+ 32 205.00 253.00 6 5.47 24.26 + + ++ + * Angle PHI ALA 33 246.00 278.00 12 7.61 20.31 + ++++* ++ ++++ Angle PSI ALA 33 120.00 148.00 20 10.99 16.31 ++++++++*+++++++++++ Angle PHI VAL 40 282.00 302.00 16 9.60 26.30 ++++ *++++++ + ++ ++ Angle PHI SER 41 281.00 301.00 12 8.43 19.39 ++ + + *+ + +++++ Angle PHI ALA 42 282.00 302.00 8 4.28 11.35 +++ + *+ + + Angle PSI ALA 42 314.00 334.00 9 3.83 9.37 ++ + * ++ ++ + Angle PHI LEU 43 283.00 303.00 6 3.34 14.69 + +++ * + Angle PSI LEU 43 314.00 338.00 9 4.71 19.13 ++++* + + + + Angle PHI LYS+ 44 263.00 301.00 11 6.28 17.35 ++*+ + +++ ++ + Angle PSI LYS+ 44 314.00 10.00 6 3.10 14.81 + + + * + + Angle PHI GLU- 45 283.00 303.00 14 10.98 27.27 + ++ +++ +++*+ + + + Angle PSI GLU- 45 311.00 337.00 11 6.10 18.90 ++*++ ++ ++++ Angle PSI THR 46 307.00 333.00 7 3.73 10.72 + +++ + + * Angle PSI VAL 47 304.00 324.00 7 3.87 9.71 *++ + ++ + Angle PHI ILE 48 291.00 311.00 8 3.08 9.34 * +++ + ++ + Angle PSI ILE 48 308.00 328.00 11 6.95 31.44 + + ++ +++ +* ++ Angle PSI TRP 51 110.00 138.00 16 10.96 24.36 + +++ +*+++ ++ +++++ Angle PHI ARG+ 53 285.00 305.00 9 6.20 19.83 ++ + +++ *++ Angle PSI ARG+ 53 314.00 334.00 18 21.87 56.06 +++++ ++++++ +*+++++ Angle PHI GLU- 54 256.00 286.00 19 22.05 46.79 +*++++++++++ +++++++ Angle PSI GLU- 54 331.00 13.00 12 8.26 22.52 ++++*+ + ++++ + Angle PHI THR 61 232.00 276.00 10 5.66 16.22 ++ + *+ + ++++ Angle PHI VAL 62 289.00 309.00 6 2.95 13.40 + + + *++ Angle PHI VAL 65 225.00 259.00 6 5.04 19.30 +*+ + + + Angle PHI LEU 67 223.00 259.00 6 3.19 14.65 *+++ + + Angle PSI LEU 67 135.00 155.00 6 4.85 19.35 + + + * + + Angle PSI SER 69 110.00 134.00 9 4.20 11.91 + ++*++ + + + Angle PSI VAL 73 107.00 137.00 7 3.81 13.75 + ++ + *++ Angle PSI ASN 76 320.00 344.00 6 3.67 10.45 + + +* + + Angle PHI THR 79 222.00 272.00 15 10.72 20.35 ++ ++ +++++ *+ ++++ Angle PHI VAL 80 284.00 304.00 6 3.94 10.74 +* ++ + + Angle PSI VAL 80 313.00 333.00 12 5.02 12.21 *+ ++++++ ++++ Angle PHI ALA 93 251.00 297.00 6 2.58 9.04 + + * + ++ Angle PHI VAL 94 245.00 279.00 10 5.46 16.27 + + ++ + ++++* Angle PSI VAL 94 119.00 147.00 11 5.81 23.71 +* + + ++++ ++ + Angle PHI THR 95 219.00 273.00 12 6.90 21.65 +* + + +++++ ++ + Angle PHI MET 97 248.00 292.00 15 6.62 15.11 ++ +++++*+ +++ +++ Angle PSI HIS+ 98 121.00 149.00 6 3.12 14.10 * +++ + + Angle PHI VAL 99 242.00 268.00 11 6.33 14.18 + ++* + ++++ ++ Angle PSI VAL 99 121.00 143.00 6 3.66 9.91 + + + + *+ Angle PSI ILE 100 113.00 143.00 13 9.61 23.87 +++ +*+++ + + +++ Angle PHI ILE 101 252.00 274.00 13 11.55 23.53 + +*+++ +++ ++++ Angle PSI ILE 101 107.00 131.00 6 4.28 13.74 * + +++ + Angle PHI CYS 123 246.00 304.00 8 4.52 14.23 + *+ ++ ++ + Angle PSI CYS 123 92.00 140.00 18 7.95 35.38 +++ +++ +++*++++++++ Angle PHI SER 124 248.00 298.00 17 9.94 27.87 +++ +++ +++*++ +++++ 30 violated distance constraints. 54 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 3.63 +/- 0.68 A (2.51..5.02 A) Average heavy atom RMSD to mean : 4.07 +/- 0.70 A (2.95..5.60 A)