Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 10.25 71 20.3 0.67 7 15.3 0.47 5 131.0 9.18 2 11.01 75 22.3 0.66 6 15.3 0.33 9 158.8 13.73 3 11.19 66 21.0 0.70 6 15.3 0.39 8 139.4 15.74 4 11.50 66 20.5 0.73 11 16.0 0.34 12 156.1 13.53 5 12.05 70 21.7 0.74 14 17.0 0.39 7 164.3 11.25 6 12.11 80 23.9 0.69 8 15.1 0.45 6 145.0 18.08 7 12.52 83 24.3 0.64 8 18.0 0.37 8 139.4 11.96 8 12.76 80 23.8 0.75 11 18.2 0.39 2 120.8 6.96 9 13.00 87 25.9 0.67 10 17.7 0.36 9 144.8 9.09 10 13.02 83 24.1 0.68 11 19.1 0.44 6 110.3 8.07 11 13.33 71 20.6 0.60 13 18.1 0.41 16 209.2 24.00 12 13.39 88 25.5 0.81 12 17.0 0.39 5 119.3 12.20 13 13.44 84 26.0 0.73 16 17.9 0.38 9 159.4 11.37 14 13.60 81 25.2 0.72 12 18.0 0.31 8 163.9 9.46 15 13.80 77 23.2 0.93 10 19.4 0.40 11 149.5 11.41 16 13.93 65 22.3 0.75 9 16.6 0.38 11 192.8 21.73 17 14.03 84 26.2 0.64 11 18.0 0.36 11 157.4 9.83 18 14.26 82 24.8 0.90 16 21.6 0.41 10 147.7 10.53 19 14.26 73 24.1 1.04 11 17.6 0.48 4 113.6 13.69 20 14.51 67 23.0 0.79 10 17.0 0.36 14 196.9 22.32 Ave 12.90 77 23.4 0.74 11 17.4 0.39 9 151.0 13.21 +/- 1.18 7 1.9 0.11 3 1.6 0.04 3 26.0 4.73 Min 10.25 65 20.3 0.60 6 15.1 0.31 2 110.3 6.96 Max 14.51 88 26.2 1.04 16 21.6 0.48 16 209.2 24.00 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 QD1 LEU 74 - QD TYR 83 4.42 16 0.35 0.63 ++ ++ +++++++++++ * # peak 10 # SUP 2.39 Upper QD PHE 21 - QG2 VAL 47 4.29 9 0.11 0.57 +++ ++ *+ + + # peak 12 # SUP 3.20 Upper HB3 LYS+ 66 - QD1 LEU 74 3.96 14 0.19 0.54 +++++ *++++ + +++ # peak 51 # SUP 0.91 QD1 LEU 74 - HB3 LYS+ 113 # SUP 2.15 QD1 LEU 74 - HG3 ARG+ 84 # SUP 1.09 Upper HG3 LYS+ 44 - QG2 VAL 47 3.74 11 0.15 0.51 ++ + + + *+++++ # peak 74 # SUP 1.15 QG2 VAL 47 - QG2 ILE 48 # SUP 5.23 Upper HG3 GLU- 45 - QG2 VAL 62 3.78 14 0.15 0.30 ++++++++++ ++* + # peak 142 # SUP 3.49 Upper HB3 LYS+ 113 - HA VAL 122 3.82 6 0.09 0.49 + ++*+ + # peak 143 # SUP 6.80 Upper HZ PHE 21 - QD1 LEU 43 4.06 10 0.14 0.53 ++++ + + +*+ + # peak 169 # SUP 2.96 QD PHE 21 - QD1 LEU 43 # SUP 3.32 Upper QD1 LEU 43 - HD3 LYS+ 44 3.77 8 0.10 0.60 + ++ *++ + + # peak 224 # SUP 3.32 Upper QD1 LEU 43 - QG1 VAL 47 3.42 8 0.10 0.53 + + ++ +* + + # peak 260 # SUP 2.19 QG2 VAL 40 - QD1 LEU 43 # SUP 3.89 Upper QD PHE 34 - QG2 THR 38 3.84 16 0.30 0.55 *+++++++++++++ + + # peak 292 # SUP 1.71 QE PHE 34 - QG2 THR 38 # SUP 1.82 HD3 LYS+ 44 - HN VAL 47 # SUP 0.99 Upper HA ILE 68 - HA VAL 73 4.13 12 0.18 0.54 + ++++ ++ +++ *+ # peak 293 # SUP 4.49 Upper HD3 PRO 31 - QG2 THR 96 4.06 13 0.17 0.40 +++++ +*+ + + +++ # peak 386 # SUP 1.22 Upper HN THR 39 - QB ALA 42 4.19 14 0.24 0.57 +*++++ +++ +++ + + # peak 698 # SUP 2.60 Upper QB ALA 42 - HB2 LEU 43 4.12 17 0.30 0.60 ++++++++++*+++ + ++ # peak 708 # SUP 3.69 Upper QG2 ILE 100 - HN ILE 101 3.90 11 0.20 0.57 *+ +++++ + ++ + # peak 748 # SUP 4.64 Upper QG2 ILE 68 - HA1 GLY 71 4.13 12 0.18 0.58 + +++* + ++ ++ + + # peak 769 # SUP 1.95 Upper HA PRO 52 - HA ARG+ 53 3.90 17 0.19 0.35 ++++ +++++++ +++++ * # peak 932 # SUP 2.29 HA LYS+ 63 - HA GLU- 64 # SUP 2.83 Upper QD1 ILE 29 - HA TRP 51 3.81 8 0.08 0.23 + + ++ ++* + # peak 980 # SUP 2.66 Upper HA GLU- 18 - QG2 THR 39 3.71 12 0.21 0.54 ++++ ++ + +*+ + + # peak 1053 # SUP 0.35 HG13 ILE 68 - HA ASN 76 # SUP 1.20 HA GLU- 18 - QB ALA 93 # SUP 0.02 Upper QD1 ILE 19 - HN MET 97 4.44 17 0.29 0.61 +++*+ +++++ + ++++++ # peak 1106 # SUP 3.19 QD1 ILE 19 - HN THR 96 # SUP 4.65 Upper QD1 ILE 48 - HN THR 61 4.20 6 0.06 0.24 + + * + ++ # peak 1129 # SUP 2.53 QD1 ILE 48 - HN GLU- 64 # SUP 0.39 Upper QD1 ILE 48 - QG2 THR 61 4.42 6 0.08 0.22 + ++ + *+ # peak 1154 # SUP 2.96 Upper QG2 ILE 48 - QD1 ILE 100 2.76 16 0.22 0.49 ++ ++*++++++ + ++++ # peak 1199 # SUP 0.39 QD1 ILE 100 - QG2 ILE 101 # SUP 3.70 Upper HA1 GLY 30 - HA PRO 31 4.34 6 0.05 0.16 + + ++* + # peak 1455 # SUP 4.84 Upper HB ILE 19 - HN MET 97 4.23 7 0.10 0.46 * ++ + + + + # peak 1513 # SUP 3.43 Upper HB ILE 19 - QE PHE 34 3.92 6 0.09 0.44 + + *+ ++ # peak 1514 # SUP 2.99 HB ILE 19 - HZ PHE 34 # SUP 2.40 HB ILE 19 - QD PHE 34 # SUP 3.46 Upper HE2 LYS+ 20 - QG2 THR 96 4.31 13 0.28 0.66 + +++ +*++ + + +++ # peak 1670 # SUP 1.44 QD1 ILE 19 - HE2 LYS+ 20 # SUP 2.31 Upper QG2 VAL 40 - HB2 LEU 43 4.15 18 0.35 0.75 +++++++++++ ++*++++ # peak 1706 # SUP 3.02 Upper HE3 LYS+ 20 - QG2 THR 96 4.21 19 0.36 0.66 ++*+++++ +++++++++++ # peak 1708 # SUP 1.64 Upper HE3 LYS+ 20 - HB2 PHE 21 4.34 8 0.08 0.37 + +++++ * + # peak 1757 # SUP 3.30 Upper HN GLU- 50 - HG3 GLU- 50 4.23 17 0.14 0.21 ++++ + ++*++++++++ + # peak 1828 # SUP 4.40 Upper HB3 LYS+ 60 - QG2 THR 61 3.93 10 0.15 0.44 + + ++++++ *+ # peak 1919 # SUP 2.89 Upper HB3 LYS+ 113 - HN ASP- 115 3.66 6 0.07 0.34 ++++ *+ # peak 1961 # SUP 2.00 Upper HB3 LEU 74 - HB3 LYS+ 113 4.28 7 0.11 0.41 + ++ + +*+ # peak 2023 # SUP 1.96 Upper HB3 LYS+ 113 - HB2 PRO 116 2.93 12 0.19 0.46 + ++++ ++ ++*++ # peak 2054 # SUP 2.66 Upper HG13 ILE 68 - HB2 GLU- 75 3.94 12 0.17 0.47 + +++ ++ +++ + *+ # peak 2058 # SUP 0.93 Upper HB2 LEU 74 - HB2 GLU- 75 4.37 6 0.06 0.27 *+ + ++ + # peak 2059 # SUP 2.19 HD3 LYS+ 111 - HB2 PRO 112 # SUP 0.71 Upper HB3 LEU 67 - HB3 GLU- 75 4.38 15 0.22 0.47 + ++ + +++++*+++++ # peak 2116 # SUP 2.17 Upper HG LEU 74 - HB3 GLU- 75 4.44 6 0.08 0.33 + ++ + +* # peak 2136 # SUP 3.18 QD1 ILE 68 - HB3 GLU- 75 # SUP 2.46 Upper HB3 HIS+ 14 - HA ASN 15 3.96 11 0.12 0.34 ++ + ++ + *++++ # peak 2177 # SUP 1.46 Upper HB2 GLU- 45 - HB2 GLU- 50 3.38 8 0.10 0.25 + + *++ ++ + # peak 2325 # SUP 2.83 HB3 GLU- 45 - HB2 GLU- 50 # SUP 3.54 Upper HB ILE 48 - HB3 GLU- 50 3.45 16 0.19 0.42 +++ +* +++++ +++ +++ # peak 2340 # SUP 1.09 Upper QG2 VAL 94 - HB THR 95 4.11 6 0.09 0.54 ++ +* + + # peak 2414 # SUP 4.15 HG12 ILE 19 - HB THR 95 # SUP 2.67 QD1 ILE 19 - HB THR 95 # SUP 1.87 Upper HN LEU 43 - QD2 LEU 43 3.99 9 0.09 0.27 ++ *++ +++ + # peak 2670 # SUP 6.08 Upper QD1 LEU 67 - HB ILE 68 3.63 14 0.24 0.64 +++ * + +++++++++ # peak 2675 # SUP 4.54 Upper HB3 LEU 67 - QD2 LEU 74 3.77 11 0.18 0.67 + ++ *+ + ++++ + # peak 2677 # SUP 3.93 QD2 LEU 74 - HG3 LYS+ 113 # SUP 0.84 Upper QG2 VAL 40 - HG LEU 43 3.84 10 0.18 0.56 + ++ ++++ +* + # peak 2682 # SUP 3.78 HG LEU 43 - QG1 VAL 47 # SUP 0.89 Upper HA1 GLY 30 - HG3 PRO 31 3.88 20 0.63 0.79 +++++++++++++++++++* # peak 2696 # SUP 4.55 Upper HA1 GLY 30 - HG2 PRO 31 3.75 20 0.54 0.72 +++++++++++++*++++++ # peak 2697 # SUP 5.86 Upper HB3 ARG+ 22 - QG2 VAL 99 4.20 11 0.10 0.23 ++ +++* + + + ++ # peak 2996 # SUP 5.09 QG2 VAL 99 - HB ILE 100 # SUP 2.73 Upper HG12 ILE 68 - HA LEU 74 4.73 18 0.30 0.73 +++*++++++ + +++++++ # peak 3306 # SUP 2.16 QD1 LEU 67 - HA LEU 74 # SUP 2.79 Upper QD1 ILE 19 - HB THR 95 4.72 15 0.30 0.62 * +++ +++++++ + ++ + # peak 3308 # SUP 1.87 QD1 ILE 19 - HA THR 38 # SUP 0.32 Upper HG3 LYS+ 20 - HB3 ASP- 28 5.26 6 0.06 0.38 +* + + + + # peak 3330 # SUP 2.00 Upper QD1 LEU 23 - HB2 HIS+ 98 5.30 18 0.16 0.29 +++++++++++ ++++*++ # peak 3379 # SUP 2.88 Upper QD1 LEU 23 - HZ2 TRP 51 5.41 8 0.08 0.28 + + ++++ + * # peak 3380 # SUP 3.37 Upper QD2 LEU 23 - HA TRP 51 4.65 10 0.10 0.38 + + ++++++* + # peak 3398 # SUP 1.78 Upper QD2 LEU 23 - HZ2 TRP 51 4.68 8 0.07 0.23 + + +++*+ + # peak 3399 # SUP 3.65 Upper HA VAL 73 - QD2 LEU 74 5.04 8 0.09 0.30 + + ++ + ++* # peak 3438 # SUP 3.56 Upper HA1 GLY 30 - HG3 LYS+ 32 5.26 10 0.11 0.25 + ++++ *+++ + # peak 3456 # SUP 1.61 Upper HA1 GLY 30 - HG2 LYS+ 32 4.99 10 0.10 0.28 +++++ +++ +* # peak 3457 # SUP 1.61 Upper HG12 ILE 19 - HB THR 95 5.00 9 0.24 0.93 + ++ ++ *+ ++ # peak 3470 # SUP 2.67 HG12 ILE 19 - HA THR 38 # SUP 0.46 Upper HZ2 TRP 51 - HG3 ARG+ 53 4.64 15 0.23 0.52 ++++++ +* ++ + ++++ # peak 3494 # SUP 1.22 Upper HB3 GLN 102 - HN ALA 103 3.95 8 0.08 0.21 ++ ++++ + * # peak 3532 # SUP 2.82 Upper HA SER 49 - HB2 GLU- 50 4.99 9 0.09 0.21 ++ + + + *++ + # peak 3561 # SUP 2.63 HB3 SER 49 - HB2 GLU- 50 # SUP 2.49 Upper HE3 LYS+ 20 - QD2 LEU 23 4.58 7 0.08 0.33 + ++ + +*+ # peak 3738 # SUP 0.75 HB3 ASP- 115 - QG1 VAL 122 # SUP 0.22 Upper HB3 LYS+ 20 - HD2 PRO 31 4.41 17 0.27 0.50 ++++*+++++++++ + ++ # peak 3769 # SUP 2.66 Upper QD1 ILE 101 - HN GLN 102 4.44 9 0.12 0.47 ++ + + + * + ++ # peak 3778 # SUP 4.83 Upper QD1 ILE 68 - HE3 LYS+ 72 4.97 13 0.25 0.73 + + +++ +++*+ +++ # peak 3791 # SUP 0.33 QD1 ILE 68 - HD3 ARG+ 84 # SUP 0.10 Upper QD1 ILE 19 - HB2 PHE 34 4.91 14 0.20 0.37 +++ + +*++ ++++ ++ # peak 3793 # SUP 2.41 QD1 ILE 19 - HE2 LYS+ 20 # SUP 2.31 Upper HE3 LYS+ 20 - QD1 ILE 29 4.87 9 0.11 0.42 + + +*++++ + # peak 3800 # SUP 1.77 Upper QG2 ILE 19 - HB THR 95 5.09 9 0.13 0.49 + + + ++++ * + # peak 3809 # SUP 3.43 Upper HA GLU- 18 - QG2 THR 96 3.81 16 0.31 0.81 + ++++++++++ ++ + *+ # peak 3824 # SUP 0.47 Upper HN LEU 43 - HD3 LYS+ 44 4.62 6 0.06 0.30 ++ +*+ + # peak 3836 # SUP 3.70 QG2 THR 38 - HN LEU 43 # SUP 0.75 Upper QG2 THR 95 - HB3 MET 97 3.56 7 0.07 0.25 + + + + +* + # peak 3847 # SUP 0.52 Upper QG2 THR 39 - HN SER 41 4.62 9 0.13 0.47 + + ++ + ++ *+ # peak 3862 # SUP 2.51 Upper HB2 LEU 43 - QG2 VAL 47 4.35 8 0.08 0.33 *+ + ++ ++ + # peak 3866 # SUP 0.70 Upper HB3 SER 49 - HA ILE 100 4.35 20 0.32 0.49 ++++++++++*+++++++++ # peak 3882 # SUP 1.31 HB3 SER 49 - HA GLN 102 # SUP 1.21 Upper QD PHE 34 - QG2 THR 38 4.06 6 0.10 0.71 + ++ *+ + # peak 290 # SUP 1.71 QD PHE 34 - QB ALA 37 # SUP 0.73 Upper HE3 LYS+ 20 - QD PHE 21 4.34 9 0.09 0.23 + + + +++++ * # peak 300 # SUP 3.80 Upper HA TRP 51 - HE3 TRP 51 4.85 7 0.06 0.19 + ++++ +* # peak 532 # SUP 4.26 Upper QD2 LEU 74 - QE TYR 83 5.02 13 0.17 0.45 + ++ + + ++++++* + # peak 548 # SUP 2.12 Upper QD2 LEU 74 - QD TYR 83 4.97 15 0.34 0.74 + *+++ +++++++++ + # peak 553 # SUP 2.00 Upper QG2 ILE 19 - QD PHE 34 5.09 7 0.06 0.26 * + + ++ ++ # peak 563 # SUP 3.20 Upper QD PHE 34 - QD1 LEU 43 4.77 17 0.34 0.58 ++ ++++ +++++++*+++ # peak 564 # SUP 1.03 Upper HN MET 97 - HA HIS+ 98 4.53 20 0.44 0.59 ++++++*+++++++++++++ # peak 71 # SUP 1.35 Upper HB ILE 19 - HN THR 96 4.95 11 0.16 0.54 + ++*++ + + + ++ # peak 162 # SUP 3.81 HG LEU 17 - HN THR 96 # SUP 0.85 Upper HB2 GLU- 18 - HN THR 96 5.50 10 0.15 0.56 + + ++++++* + # peak 168 # SUP 3.36 HB3 PRO 31 - HN THR 96 # SUP 0.75 Upper HB3 LYS+ 20 - HN THR 96 4.72 19 0.43 0.69 +++++++++++++*+ ++++ # peak 212 # SUP 2.51 HB3 LEU 17 - HN THR 96 # SUP 0.92 Upper QG2 THR 39 - HN ALA 42 4.94 16 0.16 0.42 ++++++++++ +++ + +* # peak 238 # SUP 2.29 Upper HN GLU- 18 - HB THR 39 4.95 19 0.37 0.81 +++++ +++++*++++++++ # peak 244 # SUP 3.23 Upper HN LEU 67 - HB2 LEU 74 4.89 6 0.12 1.04 + + + + + * # peak 275 # SUP 1.31 Upper HB2 LEU 74 - HN CYS 121 4.98 10 0.14 0.36 + ++++ + ++ *+ # peak 366 # SUP 2.39 HB2 LEU 74 - HN VAL 122 # SUP 2.09 Upper HG3 ARG+ 53 - HN LYS+ 55 4.17 11 0.17 0.59 + ++ +* + +++++ # peak 413 # SUP 1.43 Upper HB3 GLU- 18 - HN VAL 94 4.19 8 0.18 0.64 +++ +* ++ + # peak 510 # SUP 3.16 Upper HN LYS+ 32 - HA ALA 33 4.25 20 0.44 0.51 +*++++++++++++++++++ # peak 526 # SUP 1.62 Upper HA LYS+ 20 - HN LYS+ 32 4.98 6 0.11 0.41 + +++* + # peak 530 # SUP 0.66 HA2 GLY 30 - HN LYS+ 32 # SUP 1.81 Upper HB2 GLU- 18 - HN VAL 94 4.34 9 0.11 0.43 ++ ++ ++ +* + # peak 554 # SUP 4.42 HN VAL 105 - HB3 GLU- 107 # SUP 0.32 Upper HN HIS+ 14 - HA ASN 15 4.87 6 0.06 0.27 + ++ * ++ # peak 642 # SUP 2.09 Upper HN THR 38 - QG2 VAL 40 5.01 10 0.15 0.49 ++ + ++ +*+ + + # peak 864 # SUP 2.60 Upper HN SER 41 - HA ALA 42 4.86 19 0.24 0.42 ++++++++++++*++ ++++ # peak 934 # SUP 2.31 Upper HN LYS+ 60 - HN THR 61 3.98 6 0.08 0.32 + * + + ++ # peak 1036 # SUP 4.47 Upper HE1 TRP 51 - HB3 PRO 52 5.31 8 0.08 0.21 + + + + ++ *+ # peak 1115 # SUP 1.14 HE1 TRP 51 - HA1 GLY 58 # SUP 0.25 HB2 GLU- 50 - HE1 TRP 51 # SUP 1.17 Angle PSI LYS+ 32 137.00 157.00 9 4.69 11.25 + * + + + + + ++ Angle PHI ALA 33 246.00 278.00 11 5.34 9.97 + * +++ ++++ + + Angle PHI GLU- 54 256.00 286.00 7 3.66 14.49 + + +* +++ Angle PSI VAL 94 119.00 147.00 12 5.63 11.96 ++ ++ * ++++ +++ Angle PHI THR 95 219.00 273.00 8 4.38 11.37 +++ + *+ + + Angle PSI THR 95 113.00 139.00 6 4.07 18.08 +++ * + + Angle PSI HIS+ 98 121.00 149.00 10 4.98 8.70 + ++ + + + ++* + 102 violated distance constraints. 7 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 3.35 +/- 0.83 A (2.35..5.52 A) Average heavy atom RMSD to mean : 3.76 +/- 0.80 A (2.71..5.75 A)