Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 17.45 44 16.4 1.36 10 11.2 0.38 18 315.6 23.38 2 17.78 51 18.1 1.19 15 13.9 0.46 22 358.0 22.25 3 18.01 41 15.7 1.29 10 12.7 0.56 16 310.5 21.05 4 18.52 43 17.9 1.30 11 14.7 0.45 19 320.0 24.31 5 18.77 43 17.3 1.42 10 13.3 0.37 21 339.2 23.03 6 18.89 40 16.2 1.50 7 14.1 0.54 18 345.0 25.83 7 19.32 52 19.9 0.99 8 14.1 0.30 21 354.2 23.78 8 19.48 51 19.0 1.23 13 17.2 0.50 24 354.5 22.52 9 19.55 54 20.4 1.21 11 13.9 0.41 21 322.5 22.79 10 19.86 47 17.3 1.25 14 17.8 0.48 18 327.8 24.91 11 20.08 53 20.1 1.03 16 15.9 0.61 25 341.6 22.52 12 20.32 42 18.9 1.40 11 14.3 0.45 21 329.4 25.27 13 20.35 48 18.5 1.41 16 17.0 0.52 25 378.9 20.77 14 20.44 64 22.3 0.96 15 19.5 0.41 22 337.6 24.65 15 20.63 48 17.5 1.29 17 14.9 0.52 20 336.6 22.44 16 20.77 46 18.5 1.28 17 17.3 0.40 19 352.5 20.90 17 20.84 52 18.1 1.37 15 17.6 0.64 21 334.5 22.91 18 20.91 48 18.9 1.57 14 15.8 0.49 22 353.0 24.40 19 20.96 46 17.3 1.38 10 16.1 0.59 18 330.1 23.29 20 21.08 67 20.8 1.35 17 18.4 0.50 23 351.1 29.91 Ave 19.70 49 18.5 1.29 13 15.5 0.48 21 339.6 23.54 +/- 1.11 7 1.6 0.15 3 2.1 0.08 2 16.3 2.00 Min 17.45 40 15.7 0.96 7 11.2 0.30 16 310.5 20.77 Max 21.08 67 22.3 1.57 17 19.5 0.64 25 378.9 29.91 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 HA VAL 73 - HB3 PRO 104 4.34 11 0.22 0.67 + + + +++ + +++* # peak 301 # SUP 1.23 HA VAL 73 - HG2 PRO 104 # SUP 1.71 HA VAL 73 - HG2 GLN 102 # SUP 0.75 Upper HG3 PRO 86 - HB2 SER 88 4.74 11 0.13 0.36 + +++*+ + + ++ + # peak 390 # SUP 2.12 Upper HA VAL 73 - HA VAL 94 3.93 16 0.38 0.73 ++ +++*+ +++++++ + + # peak 526 # SUP 3.28 HA ASN 89 - HA THR 106 # SUP 1.41 Upper HB2 PRO 104 - HA THR 106 5.35 10 0.14 0.51 + + +* ++ +++ + # peak 529 # SUP 1.92 Upper HA ASN 89 - QB ALA 91 4.10 20 0.44 0.60 ++++++++++++*+++++++ # peak 679 # SUP 2.83 Upper HA ASN 89 - QB ALA 103 3.86 17 0.44 0.90 + +++*+ ++ +++++++++ # peak 719 # SUP 4.15 Upper HB3 LEU 74 - QG2 ILE 101 4.46 12 0.17 0.43 ++ ++ + *+ + ++++ # peak 789 # SUP 1.93 HG LEU 74 - QG2 ILE 101 # SUP 4.72 Upper HA SER 85 - HB2 PRO 86 4.18 10 0.11 0.23 *++ + ++++ + + # peak 991 # SUP 4.18 HA SER 85 - HB3 PRO 86 # SUP 4.37 HA GLU- 56 - HA1 GLY 58 # SUP 2.49 Upper HB3 LEU 74 - QD1 ILE 101 4.51 20 0.71 1.00 +++++++++++*++++++++ # peak 1273 # SUP 2.84 HG LEU 74 - QD1 ILE 101 # SUP 3.88 Upper HA ASN 89 - HD2 PRO 104 4.07 20 0.57 0.78 +++*++++++++++++++++ # peak 1321 # SUP 5.49 Upper HA ASN 89 - HD3 PRO 104 3.51 17 0.36 0.82 ++++ ++++*++++++++ # peak 1325 # SUP 5.48 Upper HB3 LEU 67 - HB ILE 68 4.78 16 0.16 0.28 *+++++ ++ ++ + +++++ # peak 1365 # SUP 3.63 Upper HB2 LEU 17 - HB3 GLU- 18 4.13 16 0.40 0.76 ++++ +++ ++++ +++*+ # peak 1396 # SUP 3.95 Upper HB ILE 19 - HG3 MET 97 3.84 11 0.16 0.42 ++ ++* +++ +++ # peak 1488 # SUP 1.32 HB ILE 19 - HB2 HIS+ 98 # SUP 1.01 Upper HB ILE 19 - HN MET 97 5.26 12 0.16 0.38 ++ + + ++ + + +*++ # peak 1513 # SUP 2.19 HN LEU 17 - HB ILE 19 # SUP 0.93 Upper HB3 LYS+ 20 - HG13 ILE 100 4.59 6 0.07 0.31 ++ + + +* # peak 1846 # SUP 2.98 HB2 LYS+ 20 - HG13 ILE 100 # SUP 3.01 Upper HB3 LYS+ 72 - HN VAL 94 4.68 10 0.18 1.06 + + + *+ +++++ # peak 1924 # SUP 4.09 Upper HB3 LYS+ 72 - QG1 VAL 94 4.32 20 0.78 1.38 ++++++++++++++++++*+ # peak 1934 # SUP 3.32 Upper QD1 ILE 101 - HG2 GLN 102 5.06 13 0.19 0.68 ++ + + + *+++ ++++ # peak 1936 # SUP 1.92 Upper HB VAL 87 - HB2 SER 88 4.79 10 0.18 0.65 ++ ++ * ++++ + # peak 2031 # SUP 2.75 HB VAL 87 - HA ASN 89 # SUP 1.83 Upper HB3 GLU- 18 - HA ASN 89 5.49 7 0.09 0.35 +*+ ++ + + # peak 2121 # SUP 2.65 HA ASN 15 - HB3 GLU- 18 # SUP 1.19 Upper HG2 GLU- 45 - HB2 GLU- 50 5.14 15 0.19 0.30 ++++++ ++++++++* # peak 2315 # SUP 1.90 HG3 GLU- 45 - HB2 GLU- 50 # SUP 0.92 Upper QD1 ILE 68 - HB THR 96 4.48 10 0.17 0.55 + *+ + ++ + +++ # peak 2501 # SUP 0.71 QG2 VAL 94 - HB THR 96 # SUP 1.84 QD1 ILE 19 - HB THR 96 # SUP 1.18 HG12 ILE 19 - HB THR 96 # SUP 1.25 Upper QD2 LEU 67 - HB ILE 68 4.22 9 0.11 0.34 + ++ * ++ +++ # peak 2526 # SUP 4.19 HG LEU 74 - HG12 ILE 100 # SUP 3.43 Upper HA ASN 89 - HG3 PRO 104 4.15 13 0.32 0.93 ++++ ++ ++*+ ++ + # peak 2538 # SUP 5.45 Upper HB3 GLU- 75 - HG12 ILE 101 4.88 7 0.11 0.49 * + + + + + + # peak 2557 # SUP 3.44 Upper HG LEU 17 - HA ASN 89 5.28 14 0.21 0.60 ++++ * +++ ++++++ # peak 2617 # SUP 3.18 HG LEU 17 - HA LEU 90 # SUP 1.34 Upper QD1 LEU 17 - HA ASN 89 4.65 7 0.08 0.21 +++ *++ + # peak 2720 # SUP 4.36 HA ASN 89 - QD1 LEU 90 # SUP 4.52 Upper QG1 VAL 99 - HG2 GLN 102 4.73 9 0.11 0.33 +++ + +++ +* # peak 2988 # SUP 0.98 HB3 GLU- 75 - QG1 VAL 99 # SUP 0.02 Upper QG1 VAL 99 - QD1 ILE 101 4.25 11 0.15 0.40 ++++ + + +* + + + # peak 3024 # SUP 1.73 Upper HA1 GLY 71 - QG2 VAL 94 5.50 11 0.20 0.55 ++ + + + +* ++++ # peak 3331 # SUP 1.83 Upper QG2 VAL 94 - HB THR 96 4.49 20 0.62 0.92 *+++++++++++++++++++ # peak 3564 # SUP 1.84 QD1 ILE 19 - HB THR 96 # SUP 1.18 HG12 ILE 19 - HB THR 96 # SUP 1.25 Upper QD1 ILE 68 - HB3 MET 97 4.01 12 0.14 0.39 + ++++ *+ +++++ # peak 3797 # SUP 2.30 HB2 LEU 67 - QD1 ILE 68 # SUP 3.46 Upper QD2 LEU 74 - QD TYR 83 5.15 8 0.11 0.28 +++ ++ * + + # peak 553 # SUP 2.00 Upper QD1 LEU 74 - QD TYR 83 5.04 6 0.08 0.41 ++ + * + + # peak 554 # SUP 2.00 Upper HA ASN 89 - HN GLN 102 5.50 13 0.16 0.49 +++ +*+ ++ ++++ + # peak 45 # SUP 2.96 HA GLU- 18 - HN GLN 102 # SUP 0.75 Upper HN MET 97 - HA HIS+ 98 4.90 20 0.30 0.43 +++++++++++++*++++++ # peak 71 # SUP 1.57 Upper HA VAL 73 - HN THR 95 4.07 20 1.27 1.57 +++++++++++++++++*++ # peak 91 # SUP 3.81 Upper HB3 LYS+ 72 - HN THR 95 5.50 6 0.05 0.25 + ++*+ + # peak 98 # SUP 3.77 HB VAL 73 - HN THR 95 # SUP 2.79 HD3 LYS+ 72 - HN THR 95 # SUP 1.67 Upper HN LEU 17 - HA ALA 33 5.17 6 0.08 0.28 + * + +++ # peak 163 # SUP 1.67 HN LEU 17 - HA ASN 89 # SUP 3.81 Upper HN LEU 17 - HA SER 88 3.97 14 0.32 0.61 + + +++ + ++*+++ ++ # peak 185 # SUP 2.67 HN LEU 17 - HA ASN 89 # SUP 3.81 HA VAL 73 - HN THR 96 # SUP 0.75 Upper HN GLU- 56 - HA1 GLY 58 5.22 7 0.07 0.29 ++* +++ + # peak 228 # SUP 1.57 Upper HA VAL 73 - HN ALA 93 4.66 20 0.54 0.73 ++++++++*+++++++++++ # peak 291 # SUP 2.10 HA LEU 90 - HN ALA 93 # SUP 1.47 HN ALA 93 - HA PRO 104 # SUP 0.75 Upper HA VAL 73 - HN ALA 93 5.50 9 0.16 0.64 + + *++ + + + + # peak 296 # SUP 2.10 HA ASN 89 - HN ALA 93 # SUP 1.15 Upper HA VAL 73 - HN GLU- 75 5.00 19 0.24 0.46 +++++*++++ +++++++++ # peak 407 # SUP 2.11 Upper HB3 ARG+ 53 - HN LYS+ 55 4.51 8 0.10 0.19 + *+++ +++ # peak 413 # SUP 1.88 Upper HN LYS+ 72 - HN THR 95 5.09 7 0.07 0.26 + * + + + ++ # peak 447 # SUP 2.44 Upper HN SER 85 - HA ASN 89 5.32 9 0.08 0.19 + ++ + + *+++ # peak 585 # SUP 1.55 Upper HN VAL 80 - HA ALA 103 4.69 14 0.15 0.34 ++ +++++ ++ +++ +* # peak 660 # SUP 0.61 Upper HA ASN 89 - HN THR 106 5.50 20 0.87 1.02 +++++++++++++++++++* # peak 702 # SUP 2.31 Upper HN LYS+ 81 - HG3 ARG+ 84 4.24 10 0.10 0.21 + + ++ * ++ +++ # peak 718 # SUP 2.25 Upper HA ASN 89 - HN THR 106 5.20 11 0.20 0.58 +++ +++ ++ + *+ # peak 721 # SUP 2.31 HN LYS+ 81 - HA ALA 103 # SUP 1.82 Upper HN THR 39 - HG LEU 43 4.93 13 0.12 0.23 +++ ++ ++ ++*+++ # peak 807 # SUP 0.84 Upper HG3 GLU- 75 - HE22 GLN 102 5.50 6 0.09 0.44 ++ + + +* # peak 1005 # SUP 1.03 HG3 GLU- 18 - HE22 GLN 102 # SUP 0.31 Upper HB3 GLU- 75 - HE22 GLN 102 5.50 14 0.22 0.58 + ++++++++ +*++ + # peak 1006 # SUP 2.31 Upper HA ASN 89 - HN GLY 92 4.23 19 0.41 0.66 ++++++ ++*++++++++++ # peak 1017 # SUP 1.95 HA VAL 73 - HN GLY 92 # SUP 0.75 Upper HN GLY 71 - QG2 VAL 94 4.82 6 0.08 0.34 + ++ +* + # peak 1074 # SUP 1.83 Upper HN ARG+ 53 - HB3 GLU- 54 4.59 11 0.14 0.36 ++ ++*+ ++ +++ # peak 1099 # SUP 2.30 Angle PSI TRP 51 110.00 138.00 8 3.54 9.85 ++ + + ++ +* Angle PSI LYS+ 72 116.00 150.00 14 7.24 15.02 + ++*+++++++++ + Angle PHI VAL 73 244.00 278.00 10 5.25 13.05 + +++ ++ *++ + Angle PHI LEU 90 254.00 298.00 11 5.41 9.33 + + ++ + + *+ ++ + Angle PSI LEU 90 119.00 151.00 14 6.61 9.75 + + ++++ ++*++ +++ Angle PSI GLY 92 349.00 11.00 11 5.27 10.04 +++ * + +++ +++ Angle PHI ALA 93 251.00 297.00 19 9.90 15.80 ++++*+++++++++++++ + Angle PHI VAL 94 245.00 279.00 7 2.86 9.27 + *+ + ++ + Angle PSI VAL 94 119.00 147.00 20 17.22 22.52 ++++++++++*+++++++++ Angle PSI THR 95 113.00 139.00 20 14.34 23.28 +++++*++++++++++++++ Angle PHI THR 96 246.00 294.00 20 13.70 18.64 *+++++++++++++++++++ Angle PSI THR 96 116.00 146.00 20 20.34 25.83 +++++*++++++++++++++ Angle PHI MET 97 248.00 292.00 20 19.25 29.91 +++++++++++++++++++* Angle PSI MET 97 120.00 166.00 20 19.92 25.27 +++++++++++*++++++++ Angle PHI HIS+ 98 248.00 288.00 20 15.77 22.81 +++++++++++*++++++++ Angle PSI HIS+ 98 121.00 149.00 20 16.74 21.13 +++++++*++++++++++++ Angle PHI VAL 99 242.00 268.00 20 18.45 22.91 ++++++++++++++++*+++ Angle PSI VAL 99 121.00 143.00 13 6.16 12.19 + +* ++++ +++++ + Angle PHI ILE 100 227.00 273.00 9 4.36 9.50 + ++++ +* + + Angle PSI ILE 100 113.00 143.00 11 5.35 13.52 +++ ++ + +++* + Angle PHI ILE 101 252.00 274.00 12 6.27 11.76 + + ++ + ++ +*+ ++ Angle PSI GLN 102 122.00 152.00 20 14.96 22.18 ++++++++++++++*+++++ Angle PHI VAL 105 255.00 287.00 7 2.74 8.73 *+ ++ ++ + Angle PSI VAL 105 109.00 151.00 20 17.70 22.53 ++++++++++++++++++*+ 58 violated distance constraints. 24 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 1.53 +/- 0.23 A (1.20..2.19 A) Average heavy atom RMSD to mean : 2.04 +/- 0.24 A (1.68..2.73 A)