Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 28.39 68 51.7 0.93 21 25.2 0.30 12 197.6 10.82 2 29.44 69 51.5 1.03 19 25.8 0.42 11 183.9 15.60 3 29.56 67 52.0 0.86 20 24.4 0.40 11 194.9 13.94 4 29.80 70 53.4 0.87 20 23.6 0.44 15 224.6 15.89 5 30.82 64 50.8 1.06 24 26.5 0.41 13 168.2 10.22 6 30.82 62 52.9 0.90 23 27.8 0.43 11 183.5 13.28 7 31.17 71 52.9 1.00 21 25.6 0.34 12 188.4 13.50 8 31.35 71 54.5 0.96 23 26.1 0.38 14 191.4 14.61 9 31.45 70 54.5 0.99 20 27.7 0.44 9 174.4 14.97 10 31.55 68 52.8 1.00 31 29.2 0.46 12 192.3 15.06 11 31.56 69 53.7 1.00 25 27.2 0.43 12 190.3 13.66 12 31.63 63 53.1 1.04 23 25.8 0.46 18 230.7 11.33 13 31.69 72 54.6 0.93 19 26.6 0.37 15 205.5 11.44 14 32.08 66 54.0 0.88 23 28.5 0.38 18 197.1 10.98 15 32.18 78 58.4 1.02 16 24.8 0.35 11 199.8 11.58 16 32.29 71 55.1 0.90 31 30.3 0.36 16 210.2 7.99 17 32.68 67 54.5 1.06 21 26.2 0.37 15 242.3 23.80 18 33.00 72 54.5 1.23 29 27.5 0.43 21 247.0 13.88 19 33.03 64 51.2 1.02 33 31.3 0.44 22 269.2 14.32 20 33.07 73 53.1 1.10 26 27.8 0.72 13 206.4 11.29 Ave 31.38 69 53.5 0.99 23 26.9 0.42 14 204.9 13.41 +/- 1.25 4 1.7 0.09 4 1.9 0.08 3 25.1 3.12 Min 28.39 62 50.8 0.86 16 23.6 0.30 9 168.2 7.99 Max 33.07 78 58.4 1.23 33 31.3 0.72 22 269.2 23.80 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.30 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HA LEU 23 - QD1 LEU 23 3.13 14 0.34 0.70 ++++ +++++++*+ + # peak 17 # SUP 5.63 Upper HB ILE 48 - QG2 VAL 62 3.65 16 0.43 0.75 ++++++ ++++* +++++ # peak 50 # SUP 0.75 Upper QG2 VAL 73 - HN LEU 74 3.25 20 0.67 0.90 ++++++*+++++++++++++ # peak 96 # SUP 4.12 Upper HA LYS+ 72 - QG2 VAL 73 3.70 12 0.31 0.48 ++*++ + + + +++ + # peak 106 # SUP 2.72 Upper QG2 VAL 94 - HN THR 95 3.31 7 0.19 0.61 +++ + +* + # peak 159 # SUP 4.40 HN THR 95 - QG2 THR 96 # SUP 3.04 Upper QE PHE 21 - QD1 LEU 43 3.81 6 0.22 0.55 + + * + ++ # peak 168 # SUP 3.85 Upper HA LEU 43 - QD1 LEU 43 3.02 20 0.64 1.02 ++++++++++++++*+++++ # peak 196 # SUP 4.15 Upper QG1 VAL 94 - HN THR 95 3.68 10 0.21 0.51 +++++ + + + +* # peak 284 # SUP 5.25 Upper HN VAL 94 - QG1 VAL 94 3.23 10 0.24 0.49 +++++ +++ + * # peak 289 # SUP 4.36 Upper HB2 SER 49 - HN GLU- 50 3.37 19 0.57 0.72 +++++++++++*++ +++++ # peak 364 # SUP 3.57 HB3 SER 49 - HN GLU- 50 # SUP 4.17 Upper HA VAL 13 - HN ASN 15 3.48 20 0.57 0.70 +++++++++++*++++++++ # peak 366 # SUP 3.04 Upper HB3 SER 49 - HG12 ILE 101 3.68 18 0.54 0.74 ++*+++++++++++++ ++ # peak 396 # SUP 2.15 HB ILE 68 - HA VAL 73 # SUP 3.33 HB3 SER 49 - HB ILE 100 # SUP 1.65 Upper QG2 VAL 13 - HN ASN 15 3.31 14 0.41 0.72 + +++ ++++ * +++++ # peak 520 # SUP 2.94 Upper HD3 LYS+ 20 - HA ILE 29 3.42 15 0.51 0.82 ++ ++++++ +*++++ + # peak 574 # SUP 0.47 Upper QB ALA 42 - HB2 LEU 43 3.51 13 0.35 0.55 ++++++* +++ + + + # peak 708 # SUP 3.69 Upper HN ALA 103 - QB ALA 103 2.74 13 0.25 0.38 +++++ + +* ++ + ++ # peak 716 # SUP 3.26 Upper QG2 ILE 100 - HN ILE 101 3.32 7 0.25 0.36 + + * + ++ + # peak 748 # SUP 4.64 Upper HA PRO 52 - HA ARG+ 53 3.32 20 0.61 0.71 +++++++++++++++++*++ # peak 932 # SUP 1.60 HA LYS+ 63 - HA GLU- 64 # SUP 2.82 Upper QG2 ILE 48 - HA LYS+ 60 3.28 15 0.42 0.62 + + + +++ +*+++++ ++ # peak 952 # SUP 1.90 QG2 ILE 48 - HB THR 61 # SUP 0.93 Upper QD1 ILE 29 - HA TRP 51 3.24 11 0.30 0.57 ++ ++++ ++*+ + # peak 980 # SUP 2.18 HA2 GLY 26 - QD1 ILE 29 # SUP 0.08 HA SER 27 - QD1 ILE 29 # SUP 0.68 Upper HB3 LEU 23 - QD1 ILE 29 3.52 18 0.52 1.10 ++++ +++++++++++++ * # peak 995 # SUP 0.75 QG1 VAL 13 - HB2 GLN 16 # SUP 0.50 Upper HA GLU- 12 - HN ASN 15 2.68 20 0.51 0.72 ++++*+++++++++++++++ # peak 1007 # SUP 1.34 Upper QD1 ILE 48 - QG2 THR 61 3.77 15 0.48 0.89 +++++ ++ +++ ++ +*+ # peak 1154 # SUP 3.00 Upper QG2 ILE 48 - QD1 ILE 100 2.40 12 0.38 0.90 ++++*+ +++ + ++ # peak 1199 # SUP 0.50 QD1 ILE 100 - QG2 ILE 101 # SUP 3.69 Upper HA ALA 103 - HD3 PRO 104 2.97 15 0.63 0.86 +++++ + ++ ++ ++*++ # peak 1320 # SUP 2.23 Upper HE3 LYS+ 20 - QG2 ILE 29 3.24 9 0.26 0.60 ++ * + + +++ + # peak 1668 # SUP 2.55 HE3 LYS+ 20 - QG2 VAL 99 # SUP 2.23 Upper HE3 LYS+ 20 - HB2 PHE 21 3.70 13 0.42 0.70 +++ ++++ ++++ +* # peak 1757 # SUP 2.74 Upper HN GLU- 18 - HG3 GLU- 18 3.84 12 0.32 0.52 ++ +++ + ++ +* + + # peak 1812 # SUP 6.26 Upper HN GLU- 50 - HG3 GLU- 50 3.61 6 0.22 0.71 + + ++ + * # peak 1828 # SUP 4.41 Upper HN LYS+ 60 - HB3 LYS+ 60 3.55 6 0.21 0.41 + ++* + + # peak 1911 # SUP 4.50 Upper HB3 LYS+ 60 - QG2 THR 61 3.35 17 0.44 0.67 ++++++++*+++ +++++ # peak 1919 # SUP 3.10 Upper HB VAL 13 - HN ASN 15 3.30 14 0.40 0.78 ++++ ++ + +++ *+ ++ # peak 1998 # SUP 2.31 Upper HN VAL 73 - HB VAL 73 3.10 13 0.27 0.47 +++++ + ++++ * + + # peak 2102 # SUP 3.29 Upper HB2 GLU- 45 - HB2 GLU- 50 2.88 8 0.29 0.53 + + ++ +*+ + # peak 2325 # SUP 2.04 HB3 GLU- 45 - HB2 GLU- 50 # SUP 2.57 Upper HA LYS+ 60 - HD3 LYS+ 60 3.26 10 0.34 0.62 + + ++* ++++ + # peak 2445 # SUP 3.88 Upper HA PRO 52 - HG3 ARG+ 53 3.74 6 0.25 0.70 + + + + * + # peak 2534 # SUP 0.02 HG3 ARG+ 53 - HD3 PRO 59 # SUP 0.02 HG3 ARG+ 53 - HA THR 106 # SUP 0.02 Upper HA ARG+ 53 - HG3 ARG+ 53 3.33 18 0.39 0.54 +++ ++++++++++++ ++* # peak 2590 # SUP 4.15 Upper HG LEU 17 - HA ASP- 36 3.62 12 0.34 0.63 ++ ++* ++ + + +++ # peak 2617 # SUP 1.50 Upper QD1 LEU 67 - HB ILE 68 3.09 19 0.48 0.72 *++++++++++++++ ++++ # peak 2675 # SUP 4.48 Upper HD3 PRO 59 - HG3 LYS+ 60 3.27 7 0.23 0.82 + +*+ + + + # peak 2718 # SUP 1.36 HA PRO 59 - HG3 LYS+ 60 # SUP 2.50 HB3 SER 49 - HG3 LYS+ 60 # SUP 0.27 Upper HA LEU 17 - QD1 LEU 17 3.04 6 0.15 0.53 + ++ ++ * # peak 2827 # SUP 5.72 Upper HB3 ARG+ 22 - QG2 VAL 99 3.58 11 0.33 0.61 + +++ + * + +++ + # peak 2996 # SUP 4.47 HB3 MET 97 - QG2 VAL 99 # SUP 0.53 QG2 VAL 99 - HB ILE 100 # SUP 2.85 Upper QG1 VAL 99 - QG2 ILE 101 2.86 20 0.66 1.03 +*++++++++++++++++++ # peak 3020 # SUP 1.09 QG2 ILE 48 - QG1 VAL 99 # SUP 0.23 QD1 ILE 68 - QG1 VAL 99 # SUP 0.57 Upper HE3 LYS+ 20 - QD1 LEU 23 4.28 16 0.41 0.66 +++ ++++*+++++ + ++ # peak 3375 # SUP 2.21 QD1 LEU 23 - HA1 GLY 58 # SUP 0.02 Upper QD1 LEU 23 - HB2 HIS+ 98 4.52 10 0.33 0.74 +++ + ++ *++ + # peak 3379 # SUP 2.18 QD1 LEU 23 - HA1 GLY 58 # SUP 0.02 QD1 LEU 23 - HE3 LYS+ 60 # SUP 0.02 Upper QD2 LEU 23 - HB VAL 99 4.18 6 0.21 0.85 * ++ ++ + # peak 3392 # SUP 1.47 Upper QD2 LEU 23 - HA2 GLY 26 3.96 6 0.13 0.55 ++ + * ++ # peak 3398 # SUP 0.24 QD2 LEU 23 - HA TRP 51 # SUP 1.22 Upper QD2 LEU 23 - HZ2 TRP 51 3.99 20 0.79 1.06 ++++*+++++++++++++++ # peak 3399 # SUP 0.02 QD2 LEU 23 - HN VAL 47 # SUP 0.02 QD2 LEU 23 - QE PHE 34 # SUP 0.02 QD2 LEU 23 - HZ PHE 34 # SUP 0.02 Upper QG2 VAL 40 - HN SER 41 4.09 9 0.28 0.38 +* ++ + + + ++ # peak 3419 # SUP 4.75 Upper QD2 LEU 43 - HB2 LYS+ 44 4.06 6 0.21 0.69 + ++ + * + # peak 3440 # SUP 2.11 QD2 LEU 74 - HG3 GLU- 75 # SUP 2.96 Upper QD1 LEU 67 - HN ILE 100 3.89 9 0.24 0.50 +*+ + ++ +++ # peak 3451 # SUP 2.00 Upper HA ILE 100 - HG13 ILE 100 3.81 20 0.40 0.42 +++++++++++++++++*++ # peak 3476 # SUP 5.97 Upper HZ2 TRP 51 - HG3 ARG+ 53 3.96 7 0.27 1.06 + + +++ * + # peak 3494 # SUP 0.99 Upper HG LEU 17 - HN GLU- 18 4.15 7 0.22 0.49 ++ ++ ++ * # peak 3499 # SUP 7.01 Upper HA ILE 101 - HB3 GLN 102 4.01 17 0.46 0.70 ++++++++* + +++ ++++ # peak 3513 # SUP 2.94 Upper HA ASN 15 - HB2 GLU- 18 4.10 20 0.60 0.74 ++++++++++++++++++*+ # peak 3517 # SUP 2.48 HB THR 39 - HB3 GLU- 75 # SUP 0.29 Upper HB3 GLN 102 - HN ALA 103 3.36 20 0.66 0.87 +++++++++++*++++++++ # peak 3532 # SUP 2.84 Upper HA SER 49 - HB2 GLU- 50 4.25 12 0.31 0.43 + ++++ ++++*++ # peak 3561 # SUP 0.02 HB2 GLU- 50 - HA GLU- 56 # SUP 0.02 HB2 GLU- 50 - HA PRO 59 # SUP 0.02 HB3 SER 49 - HB2 GLU- 50 # SUP 0.02 HA ALA 42 - HB2 GLU- 50 # SUP 0.02 HB2 GLU- 50 - HD3 PRO 59 # SUP 0.02 HB2 GLU- 50 - HA PRO 52 # SUP 0.02 Upper HB3 LYS+ 63 - HN GLU- 64 3.83 14 0.37 0.61 ++ + +++*+++ ++ ++ # peak 3570 # SUP 4.31 HN THR 61 - HB3 LYS+ 63 # SUP 0.80 Upper HG2 GLU- 18 - QG2 VAL 94 4.49 7 0.24 0.73 + + * ++ + + # peak 3641 # SUP 2.12 HG2 GLU- 18 - QD1 ILE 19 # SUP 3.13 HG2 GLU- 18 - HG12 ILE 19 # SUP 3.11 Upper HG2 GLU- 18 - HA LYS+ 32 4.99 8 0.22 0.39 + *+ + ++++ # peak 3653 # SUP 2.00 Upper HB2 PHE 21 - HN MET 97 4.11 20 0.62 0.76 ++*+++++++++++++++++ # peak 3682 # SUP 1.61 HN ILE 19 - HB2 PHE 21 # SUP 0.71 Upper HA VAL 40 - HB3 LEU 43 4.48 8 0.21 0.53 * + + + + + ++ # peak 3726 # SUP 3.75 Upper QD1 ILE 101 - HN GLN 102 3.78 7 0.23 0.50 ++* + + ++ # peak 3778 # SUP 4.79 Upper HB3 SER 49 - QD1 ILE 100 4.10 10 0.28 0.48 ++ * +++ +++ + # peak 3783 # SUP 2.34 Upper HN VAL 99 - QD1 ILE 100 4.45 20 0.63 0.72 +++++++++++++++++*++ # peak 3785 # SUP 5.08 HN GLU- 50 - QD1 ILE 100 # SUP 0.55 Upper HB3 ASP- 28 - QD1 ILE 29 4.15 6 0.26 0.58 + ++ * ++ # peak 3799 # SUP 3.28 QD1 ILE 29 - HB3 GLU- 50 # SUP 1.86 Upper QG1 VAL 94 - HB THR 95 3.37 10 0.29 0.96 +++++ * + + ++ # peak 3850 # SUP 3.19 HA1 GLY 92 - QG1 VAL 94 # SUP 0.34 Upper HB THR 61 - QG2 VAL 62 3.70 8 0.27 0.50 ++ + *+ +++ # peak 3876 # SUP 3.63 Upper HA SER 69 - HN LEU 74 4.62 19 0.71 1.00 ++++++*+++++++++++ + # peak 37 # SUP 1.89 Upper HB3 SER 49 - HN GLN 102 4.42 6 0.29 0.52 + + * +++ # peak 45 # SUP 2.22 HA SER 49 - HN GLN 102 # SUP 1.44 HA PRO 59 - HN GLN 102 # SUP 0.34 Upper HG2 LYS+ 32 - HN ALA 33 4.49 16 0.38 0.50 ++++ ++ ++++++++*+ # peak 146 # SUP 3.49 Upper HA ASN 15 - HN LEU 17 3.85 12 0.33 0.53 ++++ +++++ + *+ # peak 161 # SUP 3.20 HA ASN 15 - HN ILE 19 # SUP 1.41 Upper HN TRP 51 - HE3 TRP 51 4.53 15 0.49 0.76 ++++ ++++ + ++*++ + # peak 175 # SUP 3.30 Upper HN THR 96 - HB3 MET 97 4.81 20 0.51 0.74 +++++++++++++++++*++ # peak 191 # SUP 2.87 Upper HN GLU- 56 - HA1 GLY 58 4.16 15 0.45 0.64 *++ + +++++++++ + + # peak 228 # SUP 1.12 Upper HG3 ARG+ 53 - HN LYS+ 55 3.60 18 0.40 0.60 *+++++++++++ +++ +++ # peak 413 # SUP 1.42 Upper HB2 LEU 23 - HN VAL 99 4.01 19 0.72 1.23 ++++++++++++ ++++*++ # peak 479 # SUP 1.49 Upper HB3 GLU- 18 - HN VAL 94 3.62 16 0.46 0.76 ++ +*+ + ++++++++++ # peak 510 # SUP 2.89 HG2 PRO 31 - HN VAL 94 # SUP 0.55 Upper HB3 ARG+ 22 - HN VAL 99 4.48 7 0.18 0.57 + ++* + ++ # peak 540 # SUP 3.61 HN VAL 99 - HB ILE 100 # SUP 5.29 HB3 MET 97 - HN VAL 99 # SUP 2.20 Upper HB2 GLU- 18 - HN VAL 94 3.74 8 0.22 0.51 +++ + +* + + # peak 554 # SUP 3.87 HB3 PRO 31 - HN VAL 94 # SUP 0.75 Upper HN HIS+ 14 - HA ASN 15 4.20 16 0.38 0.49 +++ +++*+++ ++++ ++ # peak 642 # SUP 1.22 Upper QG2 VAL 40 - HN LYS+ 44 4.41 10 0.28 0.48 ++* +++ + + + + # peak 781 # SUP 2.17 Upper HN GLU- 54 - HG3 GLU- 56 3.85 11 0.30 0.48 + + *++ + +++ + + # peak 854 # SUP 1.70 HB3 PRO 52 - HN GLU- 54 # SUP 2.24 HN GLU- 54 - HG2 GLU- 56 # SUP 1.77 HN GLU- 54 - HA1 GLY 58 # SUP 0.75 Upper HN TYR 83 - HN ARG+ 84 3.48 13 0.52 0.81 +++++ + + + +*+ + + # peak 876 # SUP 3.09 Upper HN SER 41 - HA ALA 42 4.19 9 0.28 0.54 +*+ ++ + + ++ # peak 934 # SUP 2.31 HN SER 41 - HA GLU- 75 # SUP 1.40 Upper HD3 PRO 31 - HN LYS+ 32 4.66 18 0.40 0.48 +++++ + +++++++*++++ # peak 1102 # SUP 2.02 HA1 GLY 30 - HN LYS+ 32 # SUP 1.97 Angle PSI LEU 17 116.00 146.00 9 5.47 15.06 ++ ++ *+ + ++ Angle PHI ILE 19 239.00 273.00 9 4.77 10.43 ++++*++ + + Angle PHI ARG+ 22 225.00 267.00 7 4.28 8.56 ++ + + * + + Angle PSI PRO 31 128.00 150.00 6 3.98 8.29 +++* + + Angle PSI LYS+ 32 137.00 157.00 7 3.62 7.17 ++ ++ + + * Angle PSI SER 41 309.00 329.00 7 3.07 10.24 * + + + + ++ Angle PSI ALA 42 314.00 334.00 13 5.93 11.68 * ++++ ++++++++ Angle PSI LEU 43 314.00 338.00 6 3.22 9.15 + + * + ++ Angle PHI LYS+ 44 263.00 301.00 13 6.76 11.68 + +*++++ ++++ + + Angle PSI ILE 48 308.00 328.00 8 3.20 9.02 +++ *++ + + Angle PSI TRP 51 110.00 138.00 18 9.57 15.60 +*++++++++++++ + +++ Angle PSI LYS+ 66 118.00 152.00 12 5.84 15.89 +++* ++++ ++++ Angle PHI VAL 73 244.00 278.00 8 2.92 9.91 +*++ + + + + Angle PSI ALA 93 109.00 151.00 9 3.84 10.15 +++++ + * ++ Angle PHI VAL 94 245.00 279.00 7 4.01 7.88 + ++ +++ * Angle PSI VAL 94 119.00 147.00 7 4.16 7.12 + ++ + +* + Angle PSI THR 95 113.00 139.00 13 5.80 8.69 + +++ *+ ++++ + ++ Angle PHI ILE 101 252.00 274.00 7 3.96 13.88 + + + ++ *+ 87 violated distance constraints. 18 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 1.67 +/- 0.57 A (1.06..3.00 A) Average heavy atom RMSD to mean : 2.20 +/- 0.62 A (1.53..3.55 A)