Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 52.44 31 74.2 1.47 23 28.6 0.48 23 401.5 30.79 2 55.82 32 77.0 1.11 30 29.1 0.53 23 402.5 45.78 3 56.64 27 78.4 1.56 33 31.6 0.49 25 407.3 28.41 4 57.16 40 81.5 1.34 27 32.9 0.47 25 358.2 31.10 5 57.37 32 79.7 1.48 33 32.5 0.47 22 320.6 28.86 6 57.51 32 80.1 1.46 32 33.9 0.46 26 377.1 31.52 7 59.81 32 83.2 1.51 30 31.4 0.47 25 388.1 23.94 8 60.66 31 83.4 1.53 26 30.9 0.53 26 379.5 36.82 9 60.76 42 86.5 1.47 37 33.8 0.47 27 407.9 30.62 10 60.81 32 83.1 1.31 34 33.9 0.49 28 391.5 43.71 11 60.86 30 79.2 1.49 33 34.6 0.45 24 372.8 39.87 12 60.90 38 84.3 1.72 26 31.8 0.59 28 386.1 30.12 13 61.01 34 82.8 1.46 33 32.8 0.45 26 358.5 25.73 14 61.01 38 79.3 1.43 47 35.7 0.47 29 370.3 26.60 15 61.20 35 83.1 1.45 22 29.3 0.46 29 438.9 52.32 16 61.21 35 79.7 1.51 31 32.4 0.49 21 431.0 45.65 17 61.45 35 83.9 1.47 38 38.5 0.52 24 357.8 30.57 18 61.52 41 81.8 1.51 33 32.6 0.57 30 425.1 45.53 19 61.54 36 86.4 1.64 29 33.9 0.52 29 404.3 33.10 20 61.56 31 86.4 1.44 36 35.8 0.45 24 364.2 30.82 Ave 59.56 34 81.7 1.47 32 32.8 0.49 26 387.2 34.59 +/- 2.46 4 3.2 0.12 5 2.3 0.04 2 28.1 7.84 Min 52.44 27 74.2 1.11 22 28.6 0.45 21 320.6 23.94 Max 61.56 42 86.5 1.72 47 38.5 0.59 30 438.9 52.32 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 HB3 SER 49 - HB2 GLU- 50 3.19 7 0.58 0.76 + * + + + + + # peak 143 # SUP 1.63 Upper QG1 VAL 94 - HN THR 95 3.60 10 0.53 0.84 + +++ ++++* + # peak 284 # SUP 5.25 Upper HB3 GLU- 18 - QB ALA 33 3.55 6 0.48 0.77 ++ + * ++ # peak 572 # SUP 3.61 HB2 LEU 17 - QB ALA 33 # SUP 1.76 Upper QB ALA 103 - HD3 PRO 104 3.35 12 0.46 0.78 +++*+++ ++ +++ # peak 723 # SUP 3.39 Upper QB ALA 103 - HD2 PRO 104 3.07 11 0.41 0.83 +++++ + *+ +++ # peak 725 # SUP 2.93 Upper HN ILE 68 - QD1 ILE 68 3.63 6 0.42 0.78 + * + + ++ # peak 1107 # SUP 6.59 Upper QD1 ILE 100 - QG2 ILE 101 2.40 8 0.58 0.69 + + *++ +++ # peak 1199 # SUP 3.73 Upper HA1 GLY 30 - HA PRO 31 3.63 20 0.75 1.00 ++++++++++++*+++++++ # peak 1455 # SUP 3.11 Upper HA GLU- 18 - HB ILE 19 3.76 9 0.54 1.72 + + ++* ++ ++ # peak 1522 # SUP 0.02 HA GLU- 18 - HB3 LEU 90 # SUP 0.02 HB ILE 19 - HB THR 39 # SUP 0.02 HB ILE 19 - HA LEU 23 # SUP 0.02 Upper HG3 LYS+ 60 - HB3 LYS+ 63 2.79 15 0.70 1.26 ++ ++++++ *++++++ # peak 2057 # SUP 3.08 Upper HB3 PRO 52 - HB3 ARG+ 53 3.68 8 0.38 0.87 *++ ++ + + + # peak 2113 # SUP 3.86 Upper HB3 GLU- 18 - QD PHE 34 3.56 13 0.67 0.90 ++++ +++ + +*+++ # peak 2120 # SUP 3.26 HB3 GLU- 18 - QE PHE 34 # SUP 3.88 HB3 GLU- 18 - HZ PHE 34 # SUP 1.85 Upper HA VAL 47 - HB3 TRP 51 2.71 6 0.55 0.81 + * + + + + # peak 2435 # SUP 0.55 Upper HA LYS+ 32 - HG3 PRO 86 3.44 14 0.65 0.88 + + ++*++ ++ ++++ + # peak 2533 # SUP 0.68 HG2 PRO 116 - HA MET 118 # SUP 0.24 HA GLN 102 - HG2 PRO 112 # SUP 0.59 Upper HG2 PRO 116 - HB2 LYS+ 117 2.64 20 1.33 1.51 +++++++++++++++++*++ # peak 2570 # SUP 1.38 Upper HG LEU 17 - HA ILE 29 3.55 10 0.59 0.77 + ++ * +++ +++ # peak 2617 # SUP 5.91 Upper QD1 LEU 17 - HA ILE 29 3.24 19 0.80 0.98 +++++++ ++++++++++*+ # peak 2717 # SUP 2.47 QD1 LEU 17 - HA VAL 94 # SUP 0.44 Upper HA1 GLY 30 - HG2 LYS+ 32 4.17 7 0.50 0.64 + +++ * + + # peak 3457 # SUP 1.12 Upper QD1 LEU 17 - HB3 PHE 34 3.98 20 0.87 1.16 ++++++++++*+++++++++ # peak 3458 # SUP 0.73 QG2 VAL 40 - HD3 ARG+ 84 # SUP 0.63 QD1 LEU 17 - HD3 ARG+ 84 # SUP 1.19 Upper HG LEU 17 - HN GLU- 18 4.07 20 1.04 1.18 +++++++*++++++++++++ # peak 3499 # SUP 7.26 Upper HA ILE 101 - HB3 GLN 102 3.93 12 0.65 0.84 *+++ + ++++ +++ # peak 3513 # SUP 2.94 Upper HB3 GLN 102 - HN ALA 103 3.30 9 0.64 1.18 ++ + + + * +++ # peak 3532 # SUP 2.82 Upper HB3 LYS+ 20 - HA MET 97 3.98 10 0.65 1.21 +++ + + ++++* # peak 3635 # SUP 0.94 HB3 LYS+ 20 - HA HIS+ 98 # SUP 0.89 Upper HG2 GLU- 18 - HA LYS+ 32 4.89 13 0.64 0.90 + *++ + ++++++++ # peak 3653 # SUP 0.99 Upper HB3 LYS+ 60 - QG2 THR 61 3.28 6 0.32 1.26 + ++ * + + # peak 4011 # SUP 2.91 Upper HB2 GLN 16 - HN ILE 19 3.92 17 0.92 1.53 ++++++*+++ ++++++ + # peak 4030 # SUP 0.98 Upper HB VAL 47 - HG13 ILE 48 4.35 9 0.35 0.80 + ++ +++ * ++ # peak 4147 # SUP 4.29 HB3 LYS+ 44 - HB VAL 47 # SUP 0.75 HB3 LEU 67 - HB3 GLU- 75 # SUP 0.79 Upper HA ARG+ 84 - HN THR 95 2.93 12 0.57 1.05 ++++ + + + * + +++ # peak 4162 # SUP 0.75 HA SER 85 - HN THR 95 # SUP 0.23 HN VAL 62 - HA GLU- 64 # SUP 2.10 HN SER 69 - HA GLU- 75 # SUP 0.57 Upper HA ARG+ 22 - HA ASP- 28 3.51 8 0.59 0.85 ++ + * + ++ + # peak 4177 # SUP 0.75 Upper HB2 PRO 52 - HN LYS+ 55 4.46 14 0.75 0.95 ++++ +* + +++++++ # peak 4243 # SUP 2.20 Upper HA LYS+ 32 - HB2 PRO 86 3.18 20 1.12 1.20 ++++++++++++++++*+++ # peak 4273 # SUP 1.75 HB3 GLU- 75 - HA SER 77 # SUP 0.64 HB2 GLU- 75 - HA SER 77 # SUP 0.26 Upper HA ARG+ 84 - QG1 VAL 94 3.82 10 0.61 1.22 + + + + +*+ + ++ # peak 4314 # SUP 1.93 QD2 LEU 17 - HA ARG+ 84 # SUP 1.07 Upper HN GLN 102 - HB VAL 105 4.28 11 0.50 0.83 + * +++ ++ ++++ # peak 44 # SUP 1.13 HN GLN 102 - HG2 PRO 104 # SUP 1.09 HN GLN 102 - HG2 PRO 112 # SUP 0.57 Upper HN MET 97 - HA HIS+ 98 3.82 20 0.88 0.94 ++++++++++*+++++++++ # peak 71 # SUP 1.58 Upper HG2 LYS+ 32 - HN ALA 33 4.39 11 0.59 0.81 ++ ++ ++ ++ *+ + # peak 146 # SUP 3.79 Upper HN THR 96 - HB3 MET 97 4.70 6 0.49 0.96 +* + + ++ # peak 191 # SUP 3.26 HG3 ARG+ 84 - HN THR 96 # SUP 0.54 Upper HN LYS+ 55 - HD3 PRO 59 3.52 8 0.57 1.39 * + + + + ++ + # peak 413 # SUP 2.00 HG3 ARG+ 53 - HN LYS+ 55 # SUP 2.69 Upper HA GLU- 18 - HN VAL 94 4.04 13 0.81 1.56 + *++++ + +++ + ++ # peak 470 # SUP 2.77 Upper HB3 GLU- 18 - HN VAL 94 3.54 6 0.42 0.78 + * + + ++ # peak 510 # SUP 3.92 HG2 ARG+ 84 - HN VAL 94 # SUP 0.75 Upper HN LYS+ 32 - HA ALA 33 3.59 20 0.88 0.97 ++++++*+++++++++++++ # peak 526 # SUP 1.89 Upper HA2 GLY 30 - HN LYS+ 32 4.20 20 0.90 1.29 ++++++*+++++++++++++ # peak 530 # SUP 2.93 HA LYS+ 20 - HN LYS+ 32 # SUP 0.62 Upper HN GLY 30 - HN LYS+ 32 5.06 20 0.97 1.03 +++++++++++*++++++++ # peak 919 # SUP 1.77 Upper HB ILE 48 - HN GLU- 50 3.78 14 0.72 0.91 +++ + ++ + *++ ++++ # peak 1271 # SUP 2.07 HB2 LEU 17 - HN GLU- 50 # SUP 0.75 HN GLU- 50 - HB2 LYS+ 117 # SUP 0.38 HN GLU- 50 - HD3 PRO 59 # SUP 0.22 Upper HN GLN 16 - QD1 LEU 17 4.44 9 0.59 0.89 +* + + +++ ++ # peak 1333 # SUP 4.39 HN GLN 16 - QG2 ILE 29 # SUP 0.61 Angle PHI LEU 17 229.00 273.00 14 7.13 16.96 +++ +++*+ ++++++ Angle PSI LEU 17 116.00 146.00 20 17.26 22.26 ++++++*+++++++++++++ Angle PSI ILE 19 124.00 144.00 20 10.51 15.68 ++++++++++++++*+++++ Angle PHI LYS+ 20 204.00 242.00 7 3.85 14.13 + + *+++ + Angle PSI LYS+ 20 128.00 162.00 20 14.19 18.70 +++*++++++++++++++++ Angle PSI PHE 21 106.00 132.00 20 11.39 16.07 +++++++++++++++++++* Angle PHI ARG+ 22 225.00 267.00 12 5.40 8.39 ++*+ ++ ++++ ++ Angle PSI ASP- 28 127.00 157.00 20 11.29 15.14 +++++++*++++++++++++ Angle PHI ILE 29 214.00 268.00 10 4.68 9.96 + *+++ ++ +++ Angle PSI ILE 29 109.00 149.00 17 7.41 10.83 ++++++++ ++++ +++* + Angle PSI PRO 31 128.00 150.00 20 29.73 33.10 ++++++++++++++++++*+ Angle PSI LYS+ 32 137.00 157.00 6 2.90 10.68 + + + + +* Angle PHI VAL 40 282.00 302.00 6 4.11 7.53 + + + *+ + Angle PSI VAL 47 304.00 324.00 14 6.32 12.09 ++++ *+ ++ + +++ + + Angle PHI TRP 51 251.00 281.00 9 5.05 11.97 + + +*+++ + + Angle PSI TRP 51 110.00 138.00 12 7.52 17.43 + +++* ++ + ++++ Angle PHI ARG+ 53 285.00 305.00 17 8.56 14.88 *++ +++ +++++++++++ Angle PHI GLU- 54 256.00 286.00 7 3.52 6.54 ++ * + ++ + Angle PHI THR 61 232.00 276.00 14 11.08 26.52 *+ + +++++++ ++ ++ Angle PSI THR 61 147.00 175.00 16 7.23 12.93 +++ ++++++++++ +*+ Angle PSI VAL 62 316.00 336.00 13 7.33 13.99 ++ +++ ++ ++*++ + Angle PHI VAL 80 284.00 304.00 14 6.64 10.68 +++ +++ + + ++++*+ Angle PHI ALA 93 251.00 297.00 7 3.46 8.72 ++ *+ + + + Angle PSI ALA 93 109.00 151.00 15 10.06 26.60 +++++++++ +*+ + ++ Angle PHI VAL 94 245.00 279.00 15 9.91 23.87 *+ +++ ++ ++++++++ Angle PSI VAL 94 119.00 147.00 11 15.26 43.71 +++ +++*+ ++ + Angle PHI THR 95 219.00 273.00 12 16.90 52.32 +++ +++++ +*+ + Angle PSI THR 95 113.00 139.00 11 5.87 15.43 +*+ + ++++ + ++ Angle PHI THR 96 246.00 294.00 6 2.57 10.71 * + ++ + + Angle PSI THR 96 116.00 146.00 8 4.39 11.22 + + * + ++ + + Angle PHI MET 97 248.00 292.00 20 12.71 17.82 +++++++++++++*++++++ Angle PSI MET 97 120.00 166.00 10 4.52 9.92 + ++ + + * ++ ++ Angle PHI GLN 102 231.00 287.00 9 4.08 9.51 + + +++ + + * + 44 violated distance constraints. 33 violated angle constraints. RMSDs for residues 16..108: Average backbone RMSD to mean : 2.41 +/- 0.39 A (1.75..3.13 A) Average heavy atom RMSD to mean : 2.89 +/- 0.40 A (2.26..3.57 A)