Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 13.32 39 12.4 0.84 5 9.5 0.48 16 307.3 23.19 2 14.70 43 15.1 1.18 5 11.5 0.31 25 360.9 25.29 3 16.40 39 12.8 1.20 4 8.4 0.25 15 333.0 33.27 4 17.20 43 16.8 1.21 6 11.8 0.38 14 307.7 30.07 5 18.28 56 19.7 1.15 7 14.2 0.34 22 351.3 22.86 6 18.38 39 15.0 1.17 8 11.7 0.55 17 301.4 24.70 7 19.30 47 17.2 1.19 5 11.5 0.36 16 327.8 34.27 8 20.11 45 18.2 1.31 3 12.1 0.40 19 342.5 27.43 9 20.48 53 18.6 1.17 6 14.1 0.38 15 339.4 30.50 10 20.83 56 21.0 1.17 9 16.6 0.40 18 346.7 26.31 11 21.59 48 17.6 1.17 3 9.9 0.37 15 354.6 45.92 12 21.78 51 20.2 1.28 7 13.7 0.48 13 315.1 29.00 13 22.41 65 22.4 1.24 12 17.7 0.31 23 381.7 32.45 14 22.47 63 20.8 1.15 11 18.2 0.52 26 447.3 28.98 15 22.71 73 24.7 1.16 15 18.8 0.35 27 356.6 25.32 16 22.72 62 22.1 1.17 11 17.2 0.36 24 393.9 29.30 17 23.03 42 16.2 1.16 7 10.3 0.36 22 393.9 50.81 18 23.57 51 18.4 1.18 5 12.1 0.24 23 425.3 41.64 19 23.59 48 19.5 1.32 9 14.5 0.33 16 330.2 42.83 20 25.30 56 19.8 0.91 15 18.7 0.42 17 399.7 40.06 Ave 20.41 51 18.4 1.17 8 13.6 0.38 19 355.8 32.21 +/- 3.10 9 3.1 0.11 3 3.2 0.08 4 39.1 7.80 Min 13.32 39 12.4 0.84 3 8.4 0.24 13 301.4 22.86 Max 25.30 73 24.7 1.32 15 18.8 0.55 27 447.3 50.81 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 HE22 GLN 102 - QB ALA 103 4.10 10 0.14 0.39 + + *+ + ++ ++ + # peak 165 # SUP 1.26 Upper HZ PHE 21 - QD1 LEU 43 5.16 6 0.10 0.60 + + ++* + # peak 169 # SUP 0.75 Upper HA ASN 89 - QG2 THR 95 4.42 10 0.16 0.55 ++ + ++* + +++ # peak 172 # SUP 2.66 Upper QD1 LEU 43 - HB ILE 68 4.84 6 0.06 0.18 +++ + +* # peak 256 # SUP 3.53 Upper HA ASN 89 - QG1 VAL 94 4.49 8 0.13 0.62 + +*+ + + + + # peak 295 # SUP 2.80 Upper QG2 VAL 87 - HB2 SER 88 3.77 7 0.15 0.69 + * + + + + + # peak 409 # SUP 4.97 Upper HA ASN 89 - QB ALA 103 3.94 15 0.56 1.22 +++++ + ++ +++++ *+ # peak 719 # SUP 4.33 Upper HB VAL 99 - QG2 ILE 100 4.12 7 0.11 0.41 +++ * ++ + # peak 781 # SUP 0.94 Upper HG LEU 74 - QG2 ILE 100 4.59 14 0.30 0.70 ++ ++++ +++ ++* + + # peak 786 # SUP 3.50 Upper HG LEU 74 - QG2 ILE 101 4.56 6 0.13 0.76 ++ + + +* # peak 789 # SUP 7.44 Upper HA ARG+ 53 - HB3 GLU- 54 4.32 20 1.14 1.24 ++++++++++++*+++++++ # peak 938 # SUP 1.72 Upper HA SER 85 - HB3 PRO 86 4.27 20 0.73 0.76 ++++++++++++++++++*+ # peak 991 # SUP 2.95 Upper HG LEU 74 - HA GLU- 75 4.77 11 0.22 0.99 ++ +++ +++*++ # peak 997 # SUP 4.08 Upper QD1 ILE 101 - HA GLN 102 4.80 6 0.14 0.82 ++ ++ *+ # peak 1262 # SUP 3.29 Upper HA ASN 89 - HD3 PRO 104 3.58 13 0.31 0.91 +++++ + ++ + + *+ + # peak 1325 # SUP 5.37 Upper HB3 LEU 67 - HB ILE 68 4.88 18 0.27 0.53 ++++ +++++++++*++ ++ # peak 1365 # SUP 3.22 Upper HN ARG+ 22 - HB3 LEU 23 5.37 6 0.12 0.79 * ++++ + # peak 1513 # SUP 0.69 Upper HB ILE 29 - HB ILE 48 4.96 17 0.21 0.66 + +++++++ + ++*+++++ # peak 1723 # SUP 2.10 Upper HG LEU 74 - HB ILE 100 5.50 11 0.19 0.77 + +++ + * +++ + + # peak 1748 # SUP 5.12 Upper HN LYS+ 60 - HB2 LYS+ 66 5.28 9 0.09 0.23 ++ * + +++ + + # peak 1911 # SUP 1.73 Upper QG2 THR 61 - HB2 LYS+ 66 4.98 13 0.10 0.22 + + ++ + +++ ++*+ + # peak 1919 # SUP 1.28 Upper HA ASN 89 - HG2 GLN 102 5.50 10 0.15 0.55 + +++*++ ++ + # peak 1927 # SUP 2.57 Upper QD1 ILE 101 - HG2 GLN 102 5.17 8 0.08 0.34 + ++ + ++ * + # peak 1936 # SUP 1.87 Upper HB VAL 87 - HB2 SER 88 4.89 13 0.20 0.60 + + *++++++++++ # peak 2031 # SUP 2.31 Upper HA ASN 89 - HB3 PRO 104 4.40 6 0.15 0.72 *+ + + + + # peak 2066 # SUP 5.85 Upper HA ASN 89 - HB3 GLN 102 4.11 11 0.30 1.31 + + *+ ++ +++ ++ # peak 2181 # SUP 4.75 Upper HD3 LYS+ 20 - HG LEU 74 4.98 13 0.19 0.42 +++ + + *+ + ++++ + # peak 2266 # SUP 1.48 Upper QG2 VAL 94 - HB THR 96 4.58 14 0.24 0.64 ++ ++*++++ ++ ++ + # peak 2501 # SUP 1.78 Upper QD2 LEU 67 - HB ILE 68 4.31 6 0.07 0.21 + ++ * + + # peak 2526 # SUP 4.46 Upper HG3 ARG+ 84 - HA SER 85 5.28 12 0.22 0.55 +++ ++ *++++ ++ # peak 2535 # SUP 0.57 Upper HG LEU 74 - HG12 ILE 101 4.56 6 0.08 0.43 + + ++ +* # peak 2572 # SUP 5.60 Upper HA ASN 89 - QD1 LEU 90 4.75 7 0.07 0.23 * ++ ++ + + # peak 2720 # SUP 3.77 Upper QD2 LEU 23 - HN ILE 29 5.33 7 0.10 0.67 * + + +++ + # peak 2865 # SUP 1.16 Upper HD3 LYS+ 60 - QG1 VAL 99 5.45 6 0.09 0.40 + ++ + *+ # peak 3002 # SUP 0.52 Upper HA LYS+ 60 - HB THR 61 3.60 20 0.45 0.71 ++++++*+++++++++++++ # peak 3343 # SUP 2.31 Upper QD1 LEU 23 - QG2 ILE 29 4.30 7 0.10 0.62 + * + +++ + # peak 3371 # SUP 0.61 Upper HG LEU 74 - HG12 ILE 100 4.92 10 0.11 0.40 + *++++ + +++ # peak 3472 # SUP 4.61 Upper HA LYS+ 44 - HG12 ILE 68 5.50 7 0.06 0.24 + + + * +++ # peak 3487 # SUP 3.71 Upper HA ASN 89 - HD2 PRO 104 2.61 12 0.24 0.96 +++++ + ++ + + * + # peak 3765 # SUP 5.37 Upper HD3 LYS+ 20 - QD1 ILE 68 4.03 19 0.24 0.54 +++++ ++++++*+++++++ # peak 3796 # SUP 0.75 Upper HB2 LEU 67 - QD1 ILE 68 4.10 20 0.46 0.73 ++++++++++++++++++*+ # peak 3797 # SUP 4.51 Upper HG3 LYS+ 20 - QG2 VAL 94 4.47 8 0.08 0.37 + + + ++ ++ * # peak 3853 # SUP 2.51 Upper QG2 VAL 47 - HE3 TRP 51 4.94 10 0.13 0.46 + ++ +++ * ++ + # peak 380 # SUP 1.91 Upper HA TYR 83 - QE TYR 83 5.50 7 0.05 0.24 + + ++ + + * # peak 547 # SUP 2.15 Upper QD TYR 83 - HG3 ARG+ 84 5.50 10 0.11 0.47 + +++ ++ ++ *+ # peak 551 # SUP 3.35 Upper HN LEU 74 - QG2 ILE 101 4.64 12 0.30 0.91 + + ++ + ++++ ++* # peak 32 # SUP 1.88 Upper HB3 GLU- 75 - HN ILE 101 4.87 8 0.11 0.33 + +* ++++ + # peak 51 # SUP 3.44 Upper HN MET 97 - HA HIS+ 98 4.86 19 0.44 1.10 ++ +++++++++++++*+++ # peak 71 # SUP 1.57 Upper HA ASN 89 - HN THR 95 4.03 20 0.63 1.08 +++++*++++++++++++++ # peak 91 # SUP 2.38 Upper HN LYS+ 20 - QG2 VAL 94 4.82 8 0.10 0.31 ++* ++ +++ # peak 126 # SUP 1.86 Upper HN TRP 51 - HD2 PRO 52 4.31 7 0.10 0.36 ++ + +++ * # peak 170 # SUP 3.55 Upper HA ASN 89 - HN ALA 93 4.63 15 0.22 0.56 +++++* ++ +++++++ # peak 291 # SUP 1.93 Upper HN PHE 21 - HN ILE 29 5.42 7 0.16 0.83 + + ++ +*+ # peak 314 # SUP 2.54 Upper HB3 ARG+ 53 - HN LYS+ 55 4.48 18 0.22 0.36 +++++++++++*++++++ # peak 413 # SUP 1.72 Upper HN LEU 90 - HG3 LYS+ 110 4.14 8 0.12 0.53 ++++ + * + + # peak 491 # SUP 1.67 Upper HD3 LYS+ 72 - HN VAL 94 4.50 7 0.13 0.52 +++ + *+ + # peak 510 # SUP 1.93 Upper HB3 LYS+ 72 - HN VAL 94 4.65 14 0.25 0.65 +++ ++ +++ +++*+ + # peak 518 # SUP 2.94 Upper HA ASN 89 - HN VAL 105 3.75 20 0.49 1.17 ++++++++*+++++++++++ # peak 555 # SUP 3.76 Upper HN LYS+ 81 - HG3 ARG+ 84 4.20 15 0.21 0.55 +++++++ ++++++ + * # peak 718 # SUP 2.40 Upper HN SER 88 - HA ASN 89 5.50 7 0.12 0.53 + +* +++ + # peak 772 # SUP 3.58 Upper HA2 GLY 26 - HN ASP- 28 4.14 9 0.16 0.91 * + +++ ++++ # peak 824 # SUP 2.27 Upper HN GLU- 64 - HA VAL 65 5.37 7 0.08 0.24 + ++ ++ +* # peak 892 # SUP 2.31 Upper HA ASN 89 - HN GLY 92 4.20 20 0.46 1.32 ++++++++++++++++++*+ # peak 1017 # SUP 1.27 Upper HN LYS+ 60 - HN THR 61 4.28 8 0.09 0.39 + + + + +*+ + # peak 1036 # SUP 3.52 Upper HN GLY 71 - QG2 VAL 94 4.78 10 0.13 0.52 + + ++ *+ ++ + + # peak 1074 # SUP 1.83 Upper HE1 TRP 51 - HB3 ARG+ 53 5.18 6 0.12 0.88 + + +++ * # peak 1117 # SUP 0.75 Angle PSI PHE 21 106.00 132.00 7 4.08 15.99 + + *+++ + Angle PSI ARG+ 53 314.00 334.00 18 8.40 28.10 ++ +++++++++ ++++++* Angle PSI LEU 67 135.00 155.00 9 4.86 11.36 + + ++ + * +++ Angle PSI LYS+ 72 116.00 150.00 8 3.78 16.00 ++ + + +*++ Angle PHI VAL 73 244.00 278.00 9 4.95 19.29 +++ + + + +* + Angle PHI SER 85 256.00 276.00 8 3.57 7.92 * ++ + + ++ + Angle PHI LEU 90 254.00 298.00 9 4.65 15.12 + * ++ ++ + ++ Angle PSI VAL 94 119.00 147.00 6 3.20 9.91 ++ * + ++ Angle PHI THR 96 246.00 294.00 7 4.60 20.66 + + ++ *++ Angle PSI THR 96 116.00 146.00 18 17.53 29.58 ++*+++++++ +++++++ + Angle PHI MET 97 248.00 292.00 18 18.31 30.50 ++++++++*+ +++++++ + Angle PSI MET 97 120.00 166.00 19 21.15 50.81 ++ +++++++++++++*+++ Angle PHI HIS+ 98 248.00 288.00 19 17.73 35.57 ++ +++++++++++++++*+ Angle PSI HIS+ 98 121.00 149.00 20 24.22 45.92 ++++++++++*+++++++++ Angle PHI VAL 99 242.00 268.00 20 25.63 34.27 ++++++++++*+++++++++ Angle PSI VAL 99 121.00 143.00 20 25.75 40.06 +++++++++++++++++++* Angle PHI ILE 100 227.00 273.00 18 19.92 29.35 ++++++++++++++++ +* Angle PSI ILE 100 113.00 143.00 14 11.18 40.83 +++ ++ + ++ ++++*+ Angle PHI ILE 101 252.00 274.00 12 9.22 41.64 + + ++ + +++++* + Angle PSI ILE 101 107.00 131.00 7 4.28 14.21 + ++ +* + + Angle PHI GLN 102 231.00 287.00 9 4.57 16.20 + ++ +* +++ + Angle PSI GLN 102 122.00 152.00 9 5.94 16.79 + ++++ + + + * 66 violated distance constraints. 22 violated angle constraints. RMSDs for residues 20..123: Average backbone RMSD to mean : 6.14 +/- 1.22 A (3.88..8.82 A) Average heavy atom RMSD to mean : 6.69 +/- 1.28 A (4.36..9.45 A)