Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 6.82 56 17.5 0.88 2 9.7 0.27 2 75.9 5.57 2 6.85 62 17.3 0.90 3 9.8 0.28 2 88.3 5.54 3 6.96 60 17.1 0.69 2 9.7 0.26 1 77.8 5.32 4 6.96 55 16.5 0.74 4 11.2 0.30 6 99.4 6.86 5 7.15 60 18.4 0.86 2 10.4 0.23 3 70.0 5.51 6 7.18 66 18.4 0.86 4 10.8 0.31 1 83.0 5.25 7 7.24 58 16.5 0.86 4 9.9 0.31 3 88.7 9.41 8 7.39 67 18.2 0.74 4 10.7 0.25 2 80.3 6.33 9 7.51 69 18.1 0.67 3 11.1 0.34 3 103.1 9.12 10 7.56 60 18.2 0.87 4 10.5 0.26 9 107.3 7.43 11 7.58 61 17.5 0.77 3 12.5 0.26 3 92.0 10.84 12 7.64 67 17.9 0.91 5 10.7 0.29 6 116.0 8.98 13 7.71 67 19.2 0.87 4 10.9 0.26 5 85.6 6.14 14 7.72 63 18.0 0.86 7 11.7 0.27 3 99.5 11.62 15 7.87 72 19.4 0.87 3 10.3 0.27 5 83.0 7.25 16 7.95 63 17.9 0.75 5 11.2 0.34 5 100.3 6.56 17 8.04 63 18.2 0.88 6 10.6 0.30 5 101.3 10.18 18 8.05 72 19.1 0.80 4 11.4 0.27 5 101.9 6.81 19 8.15 70 19.4 0.81 4 12.1 0.46 3 93.9 7.45 20 8.28 70 19.4 0.76 5 11.4 0.31 6 113.5 7.45 Ave 7.53 64 18.1 0.82 4 10.8 0.29 4 93.0 7.48 +/- 0.44 5 0.9 0.07 1 0.8 0.05 2 12.4 1.87 Min 6.82 55 16.5 0.67 2 9.7 0.23 1 70.0 5.25 Max 8.28 72 19.4 0.91 7 12.5 0.46 9 116.0 11.62 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 HB ILE 48 - QG2 VAL 62 4.13 10 0.13 0.65 +++ + ++ + * ++ # peak 50 # SUP 0.75 Upper QG2 VAL 73 - HN LEU 74 3.68 15 0.16 0.28 +++ ++++ + *++ ++++ # peak 96 # SUP 4.11 Upper HG3 GLU- 45 - QG2 VAL 62 3.64 6 0.07 0.30 + * ++ + + # peak 142 # SUP 2.78 Upper QG2 VAL 94 - HN THR 95 3.75 8 0.10 0.42 + + +++ + * + # peak 159 # SUP 4.40 Upper HA LEU 43 - QD1 LEU 43 3.42 14 0.21 0.60 ++ ++++++ + + *+++ # peak 196 # SUP 4.15 Upper HB2 SER 49 - HN GLU- 50 3.82 20 0.20 0.31 ++++++++++*+++++++++ # peak 364 # SUP 3.58 HB3 SER 49 - HN GLU- 50 # SUP 4.15 Upper HB ILE 68 - HA VAL 73 4.17 13 0.15 0.36 + + +*+++ ++ ++ ++ # peak 396 # SUP 3.73 HB3 SER 49 - HG12 ILE 101 # SUP 1.94 Upper QG2 VAL 13 - HN ASN 15 3.74 19 0.25 0.34 +++++++*+++++++ ++++ # peak 520 # SUP 3.04 Upper HD3 LYS+ 20 - HA ILE 29 3.87 18 0.36 0.57 ++*++++++ +++ ++++++ # peak 574 # SUP 0.47 Upper QG2 VAL 40 - QB ALA 42 4.18 12 0.17 0.42 +++ + ++++++ * + # peak 712 # SUP 2.28 QB ALA 42 - QG2 VAL 80 # SUP 0.11 Upper QB ALA 103 - HD3 PRO 104 3.86 15 0.16 0.23 + *+ + +++++++++++ # peak 723 # SUP 3.39 Upper QB ALA 103 - HD2 PRO 104 3.54 16 0.28 0.37 + ++++ +*+++++++++ # peak 725 # SUP 3.08 Upper HB3 ASP- 28 - QG2 ILE 29 3.94 6 0.08 0.38 + + ++ * + # peak 865 # SUP 4.11 QG2 ILE 29 - HB3 GLU- 50 # SUP 0.15 QG2 ILE 29 - HG3 GLU- 50 # SUP 0.75 Upper HA PRO 52 - HA ARG+ 53 3.76 20 0.15 0.22 ++++++++++++++++*+++ # peak 932 # SUP 2.21 HA LYS+ 63 - HA GLU- 64 # SUP 2.78 Upper QG2 ILE 48 - HA LYS+ 60 3.71 18 0.26 0.47 + ++++++ ++++++*++++ # peak 952 # SUP 1.99 QG2 ILE 48 - HB THR 61 # SUP 0.95 Upper HB3 LEU 23 - QD1 ILE 29 3.98 13 0.16 0.33 +++++++* ++ ++ + # peak 995 # SUP 0.75 Upper HA GLU- 12 - HN ASN 15 3.03 15 0.16 0.30 + + *+ ++++ +++++++ # peak 1007 # SUP 2.20 Upper QD1 ILE 48 - QG2 THR 61 4.26 19 0.19 0.45 +++++++*+++++++ ++++ # peak 1154 # SUP 3.01 Upper QG2 ILE 48 - QD1 ILE 100 2.66 15 0.19 0.50 + ++++++ + ++++ *++ # peak 1199 # SUP 1.05 Upper HZ3 TRP 51 - QD1 ILE 101 4.29 14 0.13 0.24 + +++ + ++++++ + *+ # peak 1261 # SUP 1.17 Upper HA1 GLY 30 - HA PRO 31 4.19 20 0.43 0.58 ++++++++++++++++*+++ # peak 1455 # SUP 3.53 Upper HA1 GLY 58 - HB2 PRO 59 4.04 20 0.82 0.91 +++++++++++*++++++++ # peak 1469 # SUP 2.24 HA1 GLY 58 - HB3 LYS+ 60 # SUP 0.92 Upper HE3 LYS+ 20 - QG2 ILE 29 3.66 8 0.11 0.33 + ++ + * + ++ # peak 1668 # SUP 2.49 HE3 LYS+ 20 - QG2 VAL 99 # SUP 2.58 Upper HE2 LYS+ 20 - QG2 THR 96 4.15 6 0.07 0.34 +*+ + + + # peak 1670 # SUP 0.75 HE2 LYS+ 20 - QG2 VAL 94 # SUP 0.77 Upper HE3 LYS+ 20 - HB2 PHE 21 4.18 16 0.15 0.31 ++ *++ + ++++++++++ # peak 1757 # SUP 3.18 Upper HN GLU- 50 - HG3 GLU- 50 4.08 11 0.13 0.32 ++++++ + + *+ + # peak 1828 # SUP 4.35 Upper HB3 LYS+ 60 - QG2 THR 61 3.79 18 0.28 0.65 +++++++* ++++++++++ # peak 1919 # SUP 3.22 Upper HB VAL 13 - HN ASN 15 3.73 17 0.19 0.37 +++++++*++++ + ++++ # peak 1998 # SUP 2.39 Upper HB2 GLU- 18 - HN THR 95 3.78 12 0.11 0.20 + + ++ ++*+++++ # peak 2155 # SUP 4.40 Upper HB3 HIS+ 14 - HA ASN 15 3.82 20 0.39 0.55 +++++++*++++++++++++ # peak 2177 # SUP 1.46 Upper HG3 GLU- 45 - HB2 GLU- 50 3.99 6 0.07 0.38 + + + ++ * # peak 2315 # SUP 2.81 HB2 GLU- 50 - HA1 GLY 58 # SUP 1.24 Upper HA LYS+ 60 - HD3 LYS+ 60 3.69 15 0.21 0.39 + * ++++ ++++ +++++ # peak 2445 # SUP 4.10 Upper HD3 LYS+ 60 - HG2 GLU- 64 4.30 6 0.07 0.41 + + + + *+ # peak 2464 # SUP 1.06 HA1 GLY 58 - HD3 LYS+ 60 # SUP 1.50 HD3 LYS+ 60 - HG3 GLU- 64 # SUP 1.26 Upper HG3 PRO 59 - HD3 LYS+ 60 3.61 7 0.06 0.22 * + + + + ++ # peak 2477 # SUP 3.57 Upper HN LEU 23 - HG LEU 23 4.19 6 0.05 0.24 + * + +++ # peak 2483 # SUP 4.43 Upper HG LEU 17 - HA ASP- 36 4.10 12 0.11 0.29 ++ + + ++ +*++ ++ # peak 2617 # SUP 1.50 Upper QE PHE 21 - QD1 LEU 67 4.18 6 0.06 0.25 ++ * + + + # peak 2653 # SUP 2.00 Upper QD1 LEU 67 - HB ILE 68 3.50 13 0.14 0.33 +++++ ++ + +* + ++ # peak 2675 # SUP 4.56 Upper QG2 VAL 40 - HG LEU 43 3.70 8 0.09 0.40 + +++ ++ + * # peak 2682 # SUP 3.69 Upper HG3 PRO 59 - HG3 LYS+ 60 2.76 19 0.25 0.47 +++ +*++++++++++++++ # peak 2776 # SUP 3.94 Upper QG1 VAL 99 - QG2 ILE 101 3.23 18 0.26 0.56 *++++++++++ +++++ ++ # peak 3020 # SUP 1.08 QG2 ILE 48 - QG1 VAL 99 # SUP 0.63 Upper QD1 LEU 23 - HB2 HIS+ 98 5.11 6 0.07 0.32 * + + ++ + # peak 3379 # SUP 1.75 QD1 LEU 23 - HA1 GLY 58 # SUP 0.02 QD1 LEU 23 - HE3 LYS+ 60 # SUP 0.02 Upper HE3 LYS+ 20 - QD2 LEU 23 4.78 6 0.07 0.25 + + ++ +* # peak 3393 # SUP 0.75 Upper QD2 LEU 23 - HZ2 TRP 51 4.51 19 0.29 0.76 ++++++ ++++++++++++* # peak 3399 # SUP 3.68 Upper QD1 LEU 67 - HN ILE 100 4.40 12 0.12 0.32 ++ *++ + + ++++ + # peak 3451 # SUP 2.00 Upper HA1 GLY 58 - HG2 PRO 59 4.05 20 0.20 0.31 +++++++++++*++++++++ # peak 3465 # SUP 2.42 Upper HZ2 TRP 51 - HG3 ARG+ 53 4.48 16 0.18 0.38 + +++ ++++ ++ *+++++ # peak 3494 # SUP 1.20 Upper HA ILE 101 - HB3 GLN 102 4.54 7 0.07 0.18 + + +* ++ + # peak 3513 # SUP 2.95 Upper HA ASN 15 - HB2 GLU- 18 4.64 19 0.22 0.37 +++++++++ ++*+++++++ # peak 3517 # SUP 2.64 HB THR 39 - HB3 GLU- 75 # SUP 0.61 Upper HB3 GLN 102 - HN ALA 103 3.80 10 0.13 0.43 +++ ++*+ ++ + # peak 3532 # SUP 2.83 Upper HB2 PHE 21 - HN MET 97 4.65 16 0.21 0.38 ++*++++++++++ +++ # peak 3682 # SUP 1.57 Upper HB3 LYS+ 20 - HD3 PRO 31 4.33 16 0.20 0.53 + +++ +*++ ++++++++ # peak 3768 # SUP 2.00 QB ALA 11 - HD3 PRO 31 # SUP 0.47 Upper HB3 SER 49 - QD1 ILE 100 4.64 19 0.19 0.25 ++++++++++*++++++++ # peak 3783 # SUP 2.31 Upper QD1 ILE 29 - HB2 GLU- 50 4.80 6 0.07 0.27 * ++ ++ + # peak 3798 # SUP 1.64 Upper HB3 LYS+ 20 - QG2 VAL 94 3.40 7 0.07 0.21 ++ + *+ + + # peak 3853 # SUP 2.03 QB ALA 11 - QG2 VAL 94 # SUP 0.75 Upper HB THR 61 - QG2 VAL 62 4.18 9 0.10 0.32 +++ +++ * + + # peak 3876 # SUP 3.63 Upper QG2 THR 46 - QG2 VAL 47 4.58 6 0.05 0.15 + + + *++ # peak 3886 # SUP 3.83 Upper HE3 LYS+ 20 - QD PHE 21 4.38 12 0.15 0.41 ++ ++ * ++++ +++ # peak 300 # SUP 3.77 Upper HA SER 69 - HN LEU 74 5.29 18 0.20 0.29 +++++++++ *+++++ +++ # peak 37 # SUP 1.93 Upper HB3 SER 49 - HN GLN 102 5.06 7 0.08 0.28 + + + +* + + # peak 45 # SUP 1.60 HA SER 49 - HN GLN 102 # SUP 2.22 Upper HN MET 97 - HA HIS+ 98 4.48 20 0.57 0.65 +++++++++*++++++++++ # peak 71 # SUP 1.22 Upper HN THR 96 - HB3 MET 97 5.50 8 0.08 0.20 ++ +++ + +* # peak 191 # SUP 2.87 Upper HN ILE 19 - HD3 LYS+ 32 4.84 7 0.07 0.17 + ++ ++ + * # peak 214 # SUP 0.56 HN ILE 19 - HB3 LYS+ 32 # SUP 1.35 Upper HN GLU- 56 - HA1 GLY 58 4.77 9 0.10 0.30 + +* + + +++ + # peak 228 # SUP 1.13 Upper HG3 ARG+ 53 - HN LYS+ 55 4.12 6 0.08 0.66 ++ + + + * # peak 413 # SUP 1.42 Upper HB3 GLU- 18 - HN VAL 94 4.14 14 0.16 0.33 + +*+ ++++++ ++++ # peak 510 # SUP 2.90 HG2 PRO 31 - HN VAL 94 # SUP 0.68 Upper HN LYS+ 32 - HA ALA 33 4.20 20 0.41 0.53 ++++++++++++++++*+++ # peak 526 # SUP 1.67 Upper HB3 ARG+ 22 - HN VAL 99 5.13 13 0.21 0.53 + +++ +* ++ ++ +++ # peak 540 # SUP 3.21 HN VAL 99 - HB ILE 100 # SUP 5.46 HB3 MET 97 - HN VAL 99 # SUP 1.33 Upper HN VAL 99 - HA ILE 100 4.69 13 0.12 0.25 ++ ++++ + +* + +++ # peak 552 # SUP 4.75 Upper HN HIS+ 14 - HA ASN 15 4.81 7 0.09 0.29 ++ + + + * + # peak 642 # SUP 2.09 Upper HB ILE 48 - HN GLU- 50 4.42 11 0.11 0.25 +++ + *+ ++++ + # peak 727 # SUP 1.36 Upper HN TYR 83 - HN ARG+ 84 3.98 19 0.18 0.27 ++++++++ +++++*+++++ # peak 876 # SUP 3.10 Upper HN LYS+ 60 - HN THR 61 3.94 20 0.45 0.61 ++++++*+++++++++++++ # peak 1036 # SUP 4.04 Upper HE1 TRP 51 - HN GLY 58 5.21 8 0.09 0.28 +++ + + + * + # peak 1066 # SUP 0.99 Upper HA LEU 67 - HN ILE 100 5.50 7 0.07 0.23 + + * + + + + # peak 1153 # SUP 0.75 Upper HN VAL 99 - HG12 ILE 100 4.18 20 0.46 0.67 +++++++++++++++*++++ # peak 1192 # SUP 4.19 Angle PSI LYS+ 20 128.00 162.00 6 3.39 11.62 + ++*+ + Angle PSI LEU 43 314.00 338.00 6 3.94 10.84 ++ ++* + Angle PSI TRP 51 110.00 138.00 8 3.71 7.45 ++ + + + + + * Angle PHI MET 97 248.00 292.00 11 5.10 7.35 +++ + ++++ *+ + 76 violated distance constraints. 4 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 1.70 +/- 0.71 A (1.04..3.46 A) Average heavy atom RMSD to mean : 2.19 +/- 0.70 A (1.49..3.81 A)