Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 18.53 43 16.2 1.15 12 13.8 0.41 19 347.7 29.59 2 19.84 49 17.6 1.16 8 16.1 0.60 25 374.3 33.83 3 20.16 57 16.7 0.74 9 16.3 0.53 20 389.4 34.33 4 21.02 43 17.0 1.04 6 11.6 0.54 19 365.9 33.90 5 21.33 42 15.8 0.88 12 16.0 0.42 19 403.7 32.68 6 21.69 47 15.7 1.15 15 14.2 0.64 19 391.9 33.66 7 21.85 50 19.1 0.94 15 16.1 0.49 23 390.8 27.70 8 21.85 53 20.5 1.26 10 17.1 0.72 21 337.1 33.64 9 21.88 48 19.4 1.47 15 14.1 0.37 15 316.0 29.24 10 22.75 44 17.1 1.09 14 16.5 0.41 20 396.4 32.61 11 22.86 43 15.9 1.03 16 17.5 0.37 21 400.5 32.71 12 23.41 55 20.5 0.88 13 15.9 0.51 22 380.9 31.78 13 23.43 56 19.5 0.85 13 16.1 0.56 18 394.0 30.77 14 23.48 58 20.2 1.12 10 16.3 0.45 21 395.3 33.27 15 23.67 48 18.2 1.22 11 16.4 0.57 27 434.8 28.07 16 23.72 56 18.3 0.73 13 17.7 0.46 23 440.0 31.76 17 24.39 43 17.2 1.29 21 17.9 0.66 18 309.1 30.62 18 24.65 45 17.0 1.50 15 15.2 0.35 22 431.2 33.96 19 24.89 69 23.7 0.98 18 20.4 0.41 27 433.6 31.65 20 25.01 54 22.4 1.06 12 19.0 0.57 21 379.2 27.65 Ave 22.52 50 18.4 1.08 13 16.2 0.50 21 385.6 31.67 +/- 1.73 7 2.2 0.21 3 1.9 0.10 3 35.9 2.15 Min 18.53 42 15.7 0.73 6 11.6 0.35 15 309.1 27.65 Max 25.01 69 23.7 1.50 21 20.4 0.72 27 440.0 34.33 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.10 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HB3 SER 88 - HA ASN 89 4.75 9 0.19 0.86 +++ * +++++ # peak 37 # SUP 3.83 Upper HN LEU 74 - HA PRO 104 4.41 8 0.13 0.58 + + + ++ +*+ # peak 95 # SUP 2.04 Upper HA ILE 48 - QG2 VAL 62 4.63 6 0.10 0.56 + + + + *+ # peak 116 # SUP 2.11 Upper QD1 LEU 74 - HA ASN 89 5.20 11 0.23 0.73 ++ ++ * ++++ ++ # peak 119 # SUP 1.50 Upper HZ PHE 21 - QD1 LEU 43 5.08 7 0.10 0.26 + ++ + + + * # peak 169 # SUP 0.75 Upper QD1 LEU 43 - HG LEU 67 4.71 6 0.05 0.14 + ++ * + + # peak 266 # SUP 1.75 Upper HA VAL 73 - HA VAL 94 3.95 20 0.60 1.26 +++++++*++++++++++++ # peak 526 # SUP 2.99 Upper HA THR 106 - HB3 GLU- 107 4.95 20 0.18 0.25 +++++++*++++++++++++ # peak 553 # SUP 2.19 Upper HA ASN 89 - QB ALA 103 3.88 20 0.55 1.27 ++++++++++++++++*+++ # peak 719 # SUP 6.03 Upper HB VAL 99 - QG2 ILE 100 4.06 11 0.20 1.06 ++ +++ + +* + ++ # peak 781 # SUP 0.94 Upper HG LEU 74 - QG2 ILE 101 4.49 12 0.19 0.55 + + +++ ++ * + ++ + # peak 789 # SUP 5.97 Upper HB3 ASP- 28 - QG2 ILE 29 5.11 16 0.23 0.50 +++*+++ ++++++ + ++ # peak 865 # SUP 3.37 Upper QG2 ILE 29 - HB ILE 48 5.09 6 0.07 0.42 + + * ++ + # peak 905 # SUP 2.31 Upper HA GLU- 56 - HA1 GLY 58 4.21 20 0.39 1.17 ++++++++*+++++++++++ # peak 991 # SUP 2.49 Upper HA SER 85 - HA ASN 89 3.83 20 0.43 0.93 +++++++++++++++++++* # peak 1014 # SUP 1.68 Upper HA GLU- 18 - HG LEU 74 4.76 14 0.24 0.58 + ++++ +++++++ *+ # peak 1096 # SUP 2.17 Upper HB2 PRO 59 - HA LYS+ 60 4.25 9 0.08 0.21 +++ +++ + +* # peak 1101 # SUP 2.72 Upper QD1 ILE 68 - HB2 HIS+ 98 5.42 7 0.08 0.26 + + ++ + * + # peak 1113 # SUP 0.90 Upper QD1 ILE 19 - HB3 MET 97 3.83 19 0.38 0.76 *+++ +++++++++++++++ # peak 1114 # SUP 2.68 Upper HG LEU 74 - QD1 ILE 101 4.35 6 0.13 0.99 + + + * + + # peak 1274 # SUP 4.75 Upper HB3 LEU 67 - HB ILE 68 4.81 14 0.20 0.61 +++++ ++ + +++ *+ + # peak 1365 # SUP 3.38 Upper HA2 GLY 26 - HA ILE 48 4.32 10 0.15 0.48 + * + + +++ +++ # peak 1389 # SUP 2.00 Upper HB2 LEU 43 - HB ILE 68 4.83 10 0.12 0.34 +++ + * ++++ + # peak 1705 # SUP 1.32 Upper HB2 PHE 21 - HB ILE 29 5.43 6 0.09 0.47 +*+ + + + # peak 1730 # SUP 3.13 Upper HB2 LYS+ 20 - HG13 ILE 100 4.62 6 0.07 0.33 +* + ++ + # peak 1846 # SUP 2.28 Upper HG LEU 74 - HG2 GLN 102 4.41 12 0.30 0.79 + +++++ ++ +*++ # peak 1933 # SUP 1.80 Upper HB VAL 87 - HB2 SER 88 4.82 14 0.16 0.41 +++ +++ +++++ ++* # peak 2031 # SUP 2.31 Upper HA ASN 89 - HB3 PRO 104 4.34 20 0.71 0.94 ++++++++*+++++++++++ # peak 2066 # SUP 4.77 Upper HA ASN 89 - HB2 PRO 104 4.07 19 0.63 0.93 ++++++++*+++++++ +++ # peak 2071 # SUP 4.77 Upper HN ASN 89 - HB3 GLN 102 4.79 7 0.11 0.38 +++ ++ + * # peak 2173 # SUP 1.12 Upper HA ASN 89 - HB3 GLN 102 4.05 8 0.12 0.34 + + +* + + + + # peak 2181 # SUP 4.72 Upper HB3 GLU- 107 - HB2 LYS+ 108 2.41 20 0.62 0.72 +++*++++++++++++++++ # peak 2222 # SUP 1.94 Upper HG LEU 74 - HA ASN 89 5.45 8 0.18 0.76 ++ ++ ++ *+ # peak 2540 # SUP 1.50 Upper QD2 LEU 74 - HA ASN 89 4.56 8 0.13 0.57 + *+ ++++ + # peak 2673 # SUP 1.50 Upper HA1 GLY 30 - HG3 PRO 31 4.86 6 0.09 0.46 + * + ++ + # peak 2696 # SUP 2.17 Upper QD PHE 21 - HA VAL 47 5.50 11 0.13 0.55 ++ + +++ *+ +++ # peak 3446 # SUP 0.60 Upper HB3 MET 97 - HB2 HIS+ 98 5.50 6 0.06 0.26 ++ + + * + # peak 3537 # SUP 2.07 Upper HE1 TRP 51 - HB3 LYS+ 55 5.50 8 0.09 0.34 ++ + + + * + + # peak 3568 # SUP 1.20 Upper QG1 VAL 94 - HG3 PRO 104 4.19 8 0.16 0.61 + *+ + ++ + + # peak 3849 # SUP 2.02 Upper HB3 LYS+ 72 - QG2 VAL 94 4.22 11 0.28 0.85 + + +*+++++++ # peak 3852 # SUP 5.01 Upper HG LEU 74 - QG2 VAL 94 4.41 8 0.19 1.03 + ++ ++* ++ # peak 3853 # SUP 3.87 Upper QG2 VAL 94 - HG3 PRO 104 4.85 17 0.50 1.15 *+ +++++++ ++++++++ # peak 3854 # SUP 0.72 Upper HD1 TRP 51 - HD2 PRO 52 5.30 7 0.09 0.45 + + + *+ + + # peak 525 # SUP 3.04 Upper HG13 ILE 101 - HN GLN 102 5.17 6 0.05 0.18 + + + + * + # peak 43 # SUP 4.29 Upper HB3 GLU- 75 - HN ILE 101 4.80 17 0.33 0.94 + +++++++++*++++++ # peak 51 # SUP 3.59 Upper HA VAL 73 - HN THR 95 3.98 20 0.49 0.84 +*++++++++++++++++++ # peak 91 # SUP 6.14 Upper HN TRP 51 - HD2 PRO 52 4.24 6 0.11 0.46 + + ++ + * # peak 170 # SUP 3.07 Upper HG12 ILE 19 - HN THR 96 5.26 6 0.08 0.31 +++ *+ + # peak 190 # SUP 3.76 Upper HA VAL 73 - HN THR 96 5.02 9 0.18 0.58 + + + + ++ * ++ # peak 210 # SUP 1.63 Upper QB ALA 91 - HN ALA 93 4.01 20 0.38 0.48 +++++++++++++*++++++ # peak 290 # SUP 1.97 Upper HN PHE 21 - HA2 GLY 30 4.65 8 0.12 0.41 +++++ * + + # peak 312 # SUP 2.06 Upper HN PHE 21 - HN ILE 29 5.35 8 0.13 1.00 + + ++ ++* + # peak 314 # SUP 1.54 Upper HN LYS+ 72 - HN THR 95 4.98 11 0.16 0.64 + + *+ +++++ + + # peak 447 # SUP 2.61 Upper HG LEU 74 - HN VAL 94 4.74 9 0.11 0.42 ++ + + * ++ ++ # peak 506 # SUP 1.88 Upper HA VAL 73 - HN VAL 94 3.68 19 0.73 1.50 +++++++++ +++++++*++ # peak 507 # SUP 4.88 Upper HN ASN 89 - QB ALA 103 4.84 16 0.37 0.81 ++++++ *+++++ ++++ # peak 612 # SUP 1.25 Upper HN THR 46 - HB2 GLU- 50 5.20 7 0.06 0.30 ++ +* + ++ # peak 714 # SUP 1.36 Upper HN THR 39 - HG LEU 43 4.82 6 0.08 0.23 *+ ++ + + # peak 807 # SUP 0.75 Upper HN SER 27 - HA ILE 48 4.95 13 0.17 0.38 *++ ++ ++++++ + + # peak 817 # SUP 1.29 Upper HA1 GLY 26 - HN ASP- 28 4.08 15 0.21 0.54 ++++++ ++++ ++ *++ # peak 824 # SUP 2.27 Upper HZ2 TRP 51 - HG3 LYS+ 55 4.69 10 0.15 0.73 +* + + +++ +++ # peak 950 # SUP 0.75 Upper HN GLY 71 - QG2 VAL 94 4.71 14 0.23 0.77 +* ++++ +++++ +++ # peak 1074 # SUP 1.06 Upper HN LYS+ 20 - HA2 GLY 30 5.28 9 0.15 0.62 + * ++ ++ + ++ # peak 1163 # SUP 1.78 Upper HG LEU 74 - HE21 GLN 102 5.50 8 0.08 0.26 + ++*+ + + + # peak 1222 # SUP 1.80 Angle PSI TRP 51 110.00 138.00 11 5.52 11.00 ++ ++*++ + + ++ Angle PSI ARG+ 53 314.00 334.00 20 10.89 20.00 +++++++++++++*++++++ Angle PHI GLU- 54 256.00 286.00 14 7.80 16.58 ++ + +*+ ++++++ ++ Angle PSI LEU 67 135.00 155.00 6 4.51 9.00 + ++ +* + Angle PHI VAL 73 244.00 278.00 9 6.58 18.48 + ++ + *+ +++ Angle PSI VAL 73 107.00 137.00 10 5.53 16.53 *++ + + + +++ + Angle PHI LEU 90 254.00 298.00 6 3.52 11.64 + + * + ++ Angle PHI ALA 93 251.00 297.00 17 8.55 19.00 +++ + + +++++*++++++ Angle PSI VAL 94 119.00 147.00 20 12.71 19.26 +++++++++++*++++++++ Angle PSI THR 95 113.00 139.00 20 19.07 31.76 +++++++++++++++*++++ Angle PHI THR 96 246.00 294.00 20 16.77 28.17 +++++++++++++++*++++ Angle PSI THR 96 116.00 146.00 11 11.99 26.32 *+ +++ + ++ + ++ Angle PHI MET 97 248.00 292.00 13 10.62 19.51 ++++ +++ + +* + ++ Angle PSI MET 97 120.00 166.00 20 19.92 33.96 +++++++++++++++++*++ Angle PHI HIS+ 98 248.00 288.00 20 19.72 34.33 ++*+++++++++++++++++ Angle PSI HIS+ 98 121.00 149.00 20 29.30 33.83 +*++++++++++++++++++ Angle PHI VAL 99 242.00 268.00 20 26.01 29.79 +++++++*++++++++++++ Angle PSI VAL 99 121.00 143.00 12 12.31 23.38 +++++ + ++ + ++ * Angle PHI ILE 100 227.00 273.00 9 9.95 26.67 ++++ *+ + + + Angle PSI ILE 100 113.00 143.00 20 22.72 33.27 +++++++++++++*++++++ Angle PHI ILE 101 252.00 274.00 20 20.20 27.29 +++++++++++++*++++++ Angle PSI ILE 101 107.00 131.00 6 3.57 13.72 + + + + +* Angle PHI GLN 102 231.00 287.00 7 3.06 9.44 *+ + + + ++ Angle PSI GLN 102 122.00 152.00 7 3.88 11.92 ++ + *+ ++ 64 violated distance constraints. 24 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 2.47 +/- 0.84 A (1.51..5.13 A) Average heavy atom RMSD to mean : 3.05 +/- 0.87 A (2.18..5.78 A)