Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 5.26 55 16.3 0.71 3 8.5 0.28 1 103.6 5.56 2 5.41 65 16.1 0.67 3 9.6 0.32 5 110.7 6.10 3 5.52 56 16.4 0.60 5 8.5 0.30 0 89.7 4.52 4 5.54 63 17.6 0.67 0 8.3 0.20 1 83.0 6.24 5 5.64 62 17.1 0.63 3 10.1 0.27 3 121.3 6.27 6 5.70 62 16.8 0.65 4 9.6 0.32 1 100.6 6.11 7 5.83 47 16.4 0.59 4 9.6 0.31 3 109.2 12.20 8 5.95 65 18.1 0.58 5 9.4 0.30 2 105.4 6.18 9 5.98 59 17.0 0.60 5 9.9 0.33 1 87.9 6.48 10 6.13 60 17.5 0.63 4 10.1 0.29 2 119.7 6.80 11 6.16 61 18.2 0.66 1 8.9 0.24 3 102.7 5.53 12 6.27 72 19.3 0.68 3 9.4 0.29 2 119.5 5.48 13 6.28 65 19.0 0.65 3 9.8 0.28 0 97.2 4.64 14 6.37 73 19.6 0.55 3 9.5 0.27 2 107.9 5.65 15 6.41 63 17.5 0.57 3 9.8 0.30 2 125.3 14.12 16 6.52 64 18.9 0.63 2 10.1 0.26 3 104.2 12.26 17 6.59 62 18.0 0.51 5 10.1 0.30 2 117.1 8.31 18 6.65 66 18.7 0.76 2 10.3 0.28 3 97.7 6.12 19 6.66 78 20.3 0.76 0 9.5 0.14 2 125.1 10.71 20 6.68 74 19.5 0.67 2 9.4 0.29 6 120.8 7.71 Ave 6.08 64 17.9 0.64 3 9.5 0.28 2 107.4 7.35 +/- 0.44 7 1.2 0.06 1 0.6 0.04 1 12.2 2.68 Min 5.26 47 16.1 0.51 0 8.3 0.14 0 83.0 4.52 Max 6.68 78 20.3 0.76 5 10.3 0.33 6 125.3 14.12 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 GLU- 25 - HD21 ASN 28 4.44 19 0.24 0.56 +++++ ++++*+++++++++ # peak 318 # SUP 1.39 Upper HA TRP 87 - HN ILE 89 4.40 7 0.09 0.31 + +* + + + + # peak 494 # SUP 0.82 Upper HN LEU 123 - HG LEU 123 3.62 12 0.12 0.30 +++ ++++++++* # peak 596 # SUP 5.82 Upper HN LYS+ 121 - QD1 LEU 123 4.27 14 0.15 0.34 ++ + ++++++ ++ +*+ # peak 612 # SUP 2.21 Upper HN LEU 115 - HB2 GLN 116 4.38 13 0.12 0.30 + + ++++++ ++ + *+ # peak 628 # SUP 5.24 Upper HN LYS+ 106 - QG2 THR 118 4.78 6 0.08 0.20 + + + ++ * # peak 650 # SUP 2.23 Upper QD1 ILE 56 - HN LYS+ 111 3.92 13 0.13 0.31 ++ ++++++ +* +++ # peak 674 # SUP 1.21 Upper HA ILE 89 - HN ALA 91 4.14 13 0.11 0.25 *+ ++ +++++++ + + # peak 742 # SUP 2.49 Upper HB3 GLN 90 - HN ALA 91 3.95 6 0.09 0.45 + +*+ ++ # peak 744 # SUP 4.96 Upper HN VAL 75 - HB VAL 75 3.42 8 0.08 0.25 +* + ++++ + # peak 832 # SUP 4.37 Upper QD2 LEU 73 - HN LYS+ 74 3.90 12 0.11 0.32 ++++ +++ ++ * + + # peak 837 # SUP 6.06 Upper HB3 LEU 63 - HN ALA 64 4.18 6 0.06 0.25 + +++ *+ # peak 897 # SUP 6.85 Upper HN LEU 63 - HG LEU 63 3.39 9 0.11 0.37 + + *+ +++ + + # peak 906 # SUP 7.58 Upper HN LEU 31 - HG LEU 31 3.30 8 0.07 0.20 + +*++ + ++ # peak 992 # SUP 7.14 HN LEU 31 - QD2 LEU 73 # SUP 2.91 Upper HG LEU 40 - HN VAL 41 3.77 8 0.09 0.27 + * +++++ + # peak 1027 # SUP 4.14 Upper QG2 VAL 24 - HD22 ASN 28 3.96 6 0.08 0.16 + ++ + * + # peak 1069 # SUP 1.71 Upper HN TRP 27 - QG2 VAL 75 4.62 10 0.11 0.22 ++ + + + ++ + *+ # peak 1137 # SUP 0.76 Upper HE1 TRP 27 - QD1 LEU 73 4.58 14 0.13 0.33 +++++ +++*+++ + + # peak 1139 # SUP 2.51 Upper HN CYS 21 - QD2 LEU 73 4.57 20 0.20 0.31 +++++++++++++*++++++ # peak 1169 # SUP 1.55 QD1 ILE 19 - HN CYS 21 # SUP 0.90 Upper HN ASP- 44 - QD PHE 60 4.64 16 0.15 0.28 ++++++++++ ++ + +*+ # peak 1209 # SUP 0.75 Upper HG3 LYS+ 33 - HN ALA 34 3.37 12 0.15 0.37 + + + + ++* ++++ + # peak 1294 # SUP 5.84 HN LEU 80 - QB ALA 84 # SUP 0.99 Upper HB2 GLU- 79 - HN LEU 80 3.55 11 0.12 0.27 ++ +*+ ++++++ # peak 1320 # SUP 5.44 Upper HB ILE 19 - QD1 ILE 19 2.93 12 0.11 0.26 + ++ + + + ++*+++ # peak 94 # SUP 3.87 Upper HA GLU- 29 - HB2 GLU- 29 2.88 7 0.07 0.17 + + ++ + +* # peak 193 # SUP 5.00 Upper HA LYS+ 74 - QE LYS+ 74 2.98 11 0.09 0.18 +*++ + + + ++++ # peak 857 # SUP 4.93 Upper HB2 GLU- 100 - HG2 GLU- 100 2.87 16 0.14 0.18 ++++*++++++++ + ++ # peak 1201 # SUP 3.25 Upper HA ILE 119 - QD1 ILE 119 3.47 20 0.21 0.23 ++++++++++*+++++++++ # peak 1502 # SUP 5.87 Upper HB3 LEU 123 - QD1 LEU 123 2.89 20 0.28 0.33 +++++++++++++++++*++ # peak 1602 # SUP 5.86 Upper HA PHE 45 - HB VAL 75 3.87 8 0.11 0.33 ++ + +++* + # peak 2231 # SUP 0.75 Upper QG1 VAL 75 - HN ASP- 76 3.60 8 0.20 0.64 ++ + ++++ * # peak 2238 # SUP 4.97 Upper HB3 MET 92 - HB3 PRO 93 3.60 10 0.12 0.32 + ++++ +++ * + # peak 2257 # SUP 1.81 QG1 ILE 56 - HB3 PRO 93 # SUP 0.02 Upper HA ASN 28 - HG LEU 31 3.99 10 0.16 0.38 + *+ ++++ + ++ # peak 2292 # SUP 2.95 Upper HB3 TRP 27 - HN ASN 28 3.96 20 0.24 0.33 +++++*++++++++++++++ # peak 2431 # SUP 6.07 Upper HA GLU- 29 - HN GLN 30 3.34 20 0.25 0.27 +++++++++++*++++++++ # peak 2441 # SUP 6.06 Upper HG3 GLN 30 - HE21 GLN 30 3.97 12 0.11 0.19 + + *+++ ++ ++++ # peak 2452 # SUP 3.62 Upper HZ2 TRP 27 - QD2 LEU 31 3.50 6 0.07 0.31 + * ++ + + # peak 2476 # SUP 4.15 Upper HE22 GLN 30 - QD2 LEU 31 4.02 12 0.11 0.25 ++ + + +++*++ + + # peak 2477 # SUP 3.20 Upper HB2 LYS+ 38 - HN THR 39 3.55 16 0.18 0.33 ++ + ++ ++*++++++ ++ # peak 2530 # SUP 5.71 Upper HG LEU 40 - QG2 VAL 70 3.64 7 0.12 0.49 + * ++++ + # peak 2556 # SUP 4.00 Upper QG2 VAL 41 - QB LEU 98 3.30 8 0.07 0.24 + ++ * ++ + + # peak 2573 # SUP 2.54 QG2 VAL 41 - HG LEU 73 # SUP 0.41 Upper QG1 VAL 42 - QD PHE 60 3.19 7 0.09 0.27 + +++ +* + # peak 2587 # SUP 0.75 Upper HB2 TRP 49 - HD1 TRP 49 3.68 19 0.18 0.24 ++++++++++++ ++*++++ # peak 2622 # SUP 4.64 Upper QD1 ILE 56 - HN PHE 59 3.65 12 0.21 0.51 + *+++ +++ +++ + # peak 2693 # SUP 1.90 Upper HA GLU- 79 - HN LEU 80 3.46 20 0.17 0.18 ++++++*+++++++++++++ # peak 2914 # SUP 5.57 Upper QD2 LEU 80 - HN LYS+ 81 3.75 18 0.19 0.40 + ++++++ +++++*+++++ # peak 2917 # SUP 6.00 Upper QD1 LEU 63 - HB3 PHE 95 3.90 9 0.10 0.40 ++ + + +*++ + # peak 3040 # SUP 0.75 HB3 PHE 95 - QD2 LEU 115 # SUP 0.75 Upper HB2 MET 96 - HN PHE 97 4.17 9 0.09 0.14 + *+ ++ + + + + # peak 3049 # SUP 6.07 Upper HA LEU 98 - HN ASP- 105 4.15 12 0.13 0.27 +++ * ++ +++++ + # peak 3077 # SUP 3.78 Upper HA GLU- 100 - HN GLY 101 3.48 9 0.06 0.17 + ++ + + ++*+ # peak 3098 # SUP 3.86 Upper HA LYS+ 102 - HB ILE 103 4.33 6 0.06 0.18 + + * + + + # peak 3132 # SUP 4.76 Upper HN LEU 115 - HG LEU 115 4.04 7 0.10 0.34 ++ ++ +*+ # peak 3254 # SUP 7.60 Upper QE PHE 95 - QD1 LEU 115 3.29 19 0.25 0.57 ++++++ +++++++*+++++ # peak 3256 # SUP 1.50 Upper QE PHE 59 - QD2 LEU 115 3.04 10 0.16 0.51 + ++ + +++ *++ # peak 3259 # SUP 2.91 Upper QG2 THR 118 - HA ILE 119 3.95 6 0.06 0.15 +* + + + + # peak 3303 # SUP 4.91 Upper HA TRP 27 - HE3 TRP 27 3.82 14 0.17 0.35 +++ +* ++ +++++++ # peak 51 # SUP 3.28 Upper HD1 TRP 27 - QD1 LEU 73 3.66 20 0.49 0.60 ++++++++++*+++++++++ # peak 67 # SUP 4.05 Upper HD1 TRP 27 - QD2 LEU 31 4.04 8 0.08 0.29 +++ ++ + +* # peak 68 # SUP 1.54 Upper HZ2 TRP 27 - HD21 ASN 28 4.34 20 0.37 0.47 ++++++++++++++++*+++ # peak 79 # SUP 2.55 Upper QD PHE 45 - HB2 MET 96 4.68 13 0.11 0.18 ++ * ++ ++++ ++ ++ # peak 96 # SUP 2.00 Upper QB ALA 47 - HZ2 TRP 49 4.09 6 0.07 0.19 + ++ +* + # peak 119 # SUP 2.14 Upper QD1 ILE 56 - QD PHE 60 3.68 7 0.09 0.46 + + + + *+ + # peak 138 # SUP 0.99 Upper QD PHE 60 - QB ALA 64 3.62 9 0.09 0.23 + + + * ++ + + + # peak 139 # SUP 0.78 Upper QD PHE 97 - QG1 VAL 107 3.70 7 0.08 0.17 ++ ++ + * + # peak 144 # SUP 0.99 Upper QD PHE 59 - HN LEU 115 4.47 20 0.63 0.76 ++++++++++++++++++*+ # peak 148 # SUP 2.22 Upper QD PHE 59 - HA ILE 119 4.28 15 0.20 0.42 ++ +++ +++++* + +++ # peak 150 # SUP 1.50 Upper QE PHE 59 - QD1 LEU 115 4.26 6 0.09 0.38 + + + ++ * # peak 166 # SUP 2.96 Upper QD1 LEU 67 - QD PHE 72 4.41 12 0.12 0.29 ++* + + +++++++ # peak 186 # SUP 1.50 Upper QD PHE 72 - QD2 LEU 73 4.43 20 0.40 0.51 ++++++++*+++++++++++ # peak 187 # SUP 5.29 Upper HB3 LEU 63 - HZ PHE 72 3.89 8 0.16 0.50 + * +++ +++ # peak 205 # SUP 3.25 Upper QG1 VAL 42 - QD PHE 95 4.06 15 0.25 0.52 ++ +++ +++++++ + *+ # peak 248 # SUP 0.75 Angle PSI ARG+ 54 313.00 333.00 6 2.97 8.31 + ++ + *+ Angle PSI MET 92 101.00 153.00 6 4.58 14.12 + *++ ++ 70 violated distance constraints. 2 violated angle constraints. RMSDs for residues 11..124: Average backbone RMSD to mean : 1.20 +/- 0.25 A (0.88..1.69 A) Average heavy atom RMSD to mean : 1.56 +/- 0.25 A (1.25..2.07 A)