Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 27.43 71 67.8 0.70 14 20.2 0.29 14 204.9 13.10 2 27.56 75 66.7 0.99 11 20.3 0.31 10 197.5 9.40 3 27.92 79 66.9 0.93 11 20.0 0.32 13 224.5 11.44 4 28.67 83 67.9 0.91 18 22.1 0.36 14 217.3 9.19 5 28.91 74 69.4 0.76 16 20.7 0.36 16 208.2 9.13 6 29.87 77 67.6 0.90 10 21.8 0.32 13 230.7 19.65 7 30.27 83 69.6 0.98 13 22.5 0.39 13 223.4 11.38 8 30.45 71 69.9 1.24 11 20.3 0.28 11 189.0 13.33 9 30.49 83 70.9 0.79 22 24.4 0.36 11 211.9 11.15 10 30.62 88 73.7 1.02 11 20.6 0.31 10 191.3 10.18 11 30.82 78 72.9 0.83 14 22.0 0.29 19 271.0 15.54 12 30.88 81 70.1 0.79 13 22.7 0.41 11 203.1 11.17 13 31.32 83 71.2 1.03 16 23.2 0.33 15 203.8 13.99 14 31.46 80 69.9 0.88 18 25.9 0.31 13 217.9 9.12 15 31.63 90 75.7 0.85 14 21.3 0.33 15 199.8 10.34 16 31.68 84 73.8 0.85 15 22.8 0.34 14 222.6 10.98 17 31.69 85 72.8 0.82 15 23.8 0.49 9 191.3 11.47 18 32.65 88 72.8 1.54 12 23.4 0.31 13 229.6 11.51 19 32.67 83 72.5 1.05 17 22.5 0.28 7 195.6 8.99 20 32.93 89 72.6 1.33 17 22.1 0.45 10 191.6 11.94 Ave 30.50 81 70.7 0.96 14 22.1 0.34 13 211.3 11.65 +/- 1.62 5 2.5 0.20 3 1.5 0.05 3 19.0 2.51 Min 27.43 71 66.7 0.70 10 20.0 0.28 7 189.0 8.99 Max 32.93 90 75.7 1.54 22 25.9 0.49 19 271.0 19.65 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 HE3 TRP 27 - HD22 ASN 28 4.24 17 0.56 1.03 ++++ +++++++*+ ++ ++ # peak 421 # SUP 2.59 Upper HA THR 46 - HN THR 77 4.11 9 0.29 0.48 ++ ++ * ++ ++ # peak 462 # SUP 0.99 HN THR 77 - HA GLN 90 # SUP 0.02 Upper HN LYS+ 99 - HN LYS+ 102 3.31 6 0.13 0.56 + + + * + + # peak 523 # SUP 0.72 Upper HN LYS+ 111 - HN LYS+ 112 3.90 20 0.42 0.46 +++++++++*++++++++++ # peak 556 # SUP 5.45 Upper HN LYS+ 121 - QD1 LEU 123 3.97 13 0.30 0.45 ++ + ++++ +* + +++ # peak 612 # SUP 2.21 Upper HG3 GLN 116 - HN SER 117 3.97 19 0.38 0.52 +++++++++++++++*++ + # peak 617 # SUP 5.01 HG2 GLN 116 - HN SER 117 # SUP 5.35 Upper HN LEU 115 - HB2 GLN 116 4.08 19 0.41 0.63 +++*+++ ++++++++++++ # peak 628 # SUP 5.23 Upper HN ILE 103 - HG13 ILE 103 3.77 7 0.23 0.54 + ++ + * + + # peak 635 # SUP 6.23 Upper HN LYS+ 112 - HG3 LYS+ 112 3.25 6 0.20 0.43 + * + + ++ # peak 682 # SUP 6.03 Upper HB VAL 41 - HN LEU 98 3.86 9 0.22 0.68 + +* + +++ + + # peak 708 # SUP 4.11 HN LEU 98 - HG12 ILE 103 # SUP 2.17 Upper HB3 MET 96 - HN PHE 97 4.15 10 0.27 0.46 ++ + + ++ ++*+ # peak 717 # SUP 6.07 Upper QD1 LEU 63 - HN MET 96 4.39 20 0.52 0.70 ++++++++++++++++*+++ # peak 725 # SUP 1.17 QD2 LEU 63 - HN MET 96 # SUP 0.70 Upper QD1 ILE 89 - HN MET 96 4.26 20 0.48 0.61 ++*+++++++++++++++++ # peak 726 # SUP 0.75 Upper HN GLN 90 - HB3 GLN 90 3.42 14 0.27 0.44 ++ ++ ++++++ + + +* # peak 758 # SUP 5.59 Upper QD2 LEU 73 - HN LYS+ 74 3.63 9 0.30 0.67 *+++ + + ++ + # peak 837 # SUP 5.79 Upper HG LEU 63 - HN ALA 64 4.43 9 0.27 0.62 + + ++*+ ++ + # peak 896 # SUP 6.79 Upper HN LEU 63 - HG LEU 63 3.15 8 0.26 0.74 + + ++ + ++* # peak 906 # SUP 7.61 Upper HN ILE 56 - QG1 ILE 56 3.79 6 0.24 0.37 + + + * ++ # peak 937 # SUP 5.17 Upper HN ARG+ 54 - HB2 ARG+ 54 3.15 11 0.29 0.39 ++*++++++ + + # peak 944 # SUP 6.52 Upper HN CYS 50 - HN CYS 53 4.56 7 0.25 0.41 ++++ + + * # peak 973 # SUP 0.75 Upper QG1 VAL 43 - HN ASP- 44 4.08 8 0.23 0.41 + + ++* +++ # peak 1008 # SUP 4.17 Upper HG LEU 40 - HN VAL 41 3.51 12 0.31 0.64 +++++ + +*+ + ++ # peak 1027 # SUP 3.88 Upper HG2 GLN 30 - HE21 GLN 30 3.81 12 0.26 0.34 ++ + + *+ ++ +++ + # peak 1066 # SUP 4.46 Upper HN GLU- 29 - HB2 GLU- 29 3.08 9 0.19 0.46 ++ + + *++ ++ # peak 1084 # SUP 5.79 Upper HB2 ASN 28 - HD21 ASN 28 3.49 20 0.60 0.64 +++++++++++++*++++++ # peak 1118 # SUP 3.40 Upper HE1 TRP 27 - QD2 LEU 31 3.72 11 0.33 0.55 +++ + + + + ++* + # peak 1140 # SUP 1.65 HE1 TRP 27 - QG2 VAL 43 # SUP 0.75 Upper HN CYS 21 - QD2 LEU 73 4.25 17 0.39 0.57 ++*++++++++++ ++ ++ # peak 1169 # SUP 1.72 QD1 ILE 19 - HN CYS 21 # SUP 0.91 QG2 VAL 18 - HN CYS 21 # SUP 0.09 Upper HN GLN 17 - HN VAL 18 4.08 20 0.32 0.34 +++++++*++++++++++++ # peak 1195 # SUP 5.66 Upper HN ASP- 44 - QD PHE 60 4.33 9 0.29 0.45 + *++ +++++ # peak 1209 # SUP 0.75 HN ASP- 44 - QE PHE 59 # SUP 0.23 Upper HA PHE 59 - HN PHE 60 2.95 20 0.44 0.54 ++++++++++++++++*+++ # peak 1282 # SUP 3.97 HA ILE 56 - HN PHE 60 # SUP 1.72 Upper HA THR 23 - HN LEU 80 3.86 18 0.45 0.85 +++++ + ++++++*+++++ # peak 1304 # SUP 1.21 HA ASP- 78 - HN LEU 80 # SUP 2.81 HN ALA 34 - HA VAL 41 # SUP 0.75 Upper HA ILE 19 - QD1 ILE 19 2.78 10 0.29 0.46 *++ + ++ + + ++ # peak 89 # SUP 4.77 QG2 VAL 18 - HA ILE 19 # SUP 4.93 Upper HB ILE 19 - QD1 ILE 19 2.66 8 0.26 0.39 + * ++ +++ + # peak 94 # SUP 4.03 Upper HA VAL 24 - QG1 VAL 24 2.83 8 0.14 0.38 ++ ++ + + + * # peak 137 # SUP 3.41 Upper HB2 GLU- 25 - HG3 GLU- 25 2.47 17 0.28 0.35 +++ ++ +++*+++++ +++ # peak 161 # SUP 3.85 Upper HA THR 26 - HB THR 26 2.40 20 0.55 0.62 +*++++++++++++++++++ # peak 168 # SUP 3.08 Upper HA GLU- 29 - HB2 GLU- 29 2.62 10 0.23 0.42 +++ + *+ ++ ++ # peak 193 # SUP 5.05 Upper HB2 GLU- 29 - HG2 GLU- 29 2.40 10 0.34 0.65 +*+ +++ ++ ++ # peak 205 # SUP 4.19 Upper HA LEU 31 - QD1 LEU 31 3.23 8 0.30 0.60 ++ ++* ++ + # peak 228 # SUP 4.82 Upper HA LYS+ 33 - QD LYS+ 33 3.52 7 0.22 0.33 ++ + + ++ * # peak 273 # SUP 4.91 Upper HA LYS+ 38 - HG3 LYS+ 38 3.20 6 0.20 0.35 +* + + + + # peak 351 # SUP 6.36 Upper HA LEU 73 - QD1 LEU 73 3.77 6 0.11 0.35 + ++* + + # peak 830 # SUP 5.00 Upper HA LEU 73 - QD2 LEU 73 2.82 7 0.18 0.56 *+ +++ + + # peak 831 # SUP 6.20 Upper HA LYS+ 74 - HG3 LYS+ 74 2.93 18 0.50 0.65 +++++++ +++++*+++ ++ # peak 855 # SUP 5.57 HA LYS+ 74 - HB VAL 75 # SUP 5.15 Upper HA LYS+ 74 - QE LYS+ 74 2.70 17 0.53 0.85 + +++++ +++++ +*++++ # peak 857 # SUP 4.93 Upper HB2 LYS+ 74 - HD2 LYS+ 74 2.40 18 0.51 1.33 + +++++++++++ +++++* # peak 877 # SUP 5.27 Upper HB2 GLU- 100 - HG2 GLU- 100 2.60 20 0.44 0.46 ++++++++++*+++++++++ # peak 1201 # SUP 3.25 Upper HA LEU 115 - QD1 LEU 115 3.71 13 0.27 0.37 ++++++ ++ *++ + + # peak 1460 # SUP 6.24 HA GLU- 114 - QD1 LEU 115 # SUP 4.36 Upper HB2 GLN 116 - HG2 GLN 116 2.47 8 0.29 0.58 + ++ + +++* # peak 1489 # SUP 5.48 Upper HA ILE 119 - QD1 ILE 119 3.15 9 0.30 0.58 + *+ + ++ ++ + # peak 1502 # SUP 5.82 Upper QG2 ILE 119 - HG12 ILE 119 2.88 6 0.26 0.35 ++ * ++ + # peak 1517 # SUP 6.02 Upper HA LEU 123 - HG LEU 123 3.37 16 0.31 0.39 +++* ++++++++ + +++ # peak 1579 # SUP 5.42 Upper HB3 LEU 123 - QD1 LEU 123 2.62 18 0.43 0.56 ++++ +++++++++ +*+++ # peak 1602 # SUP 5.85 Upper HB2 GLU- 29 - HG3 GLU- 29 2.40 9 0.30 0.66 ++ + * +++ ++ # peak 2178 # SUP 4.65 Upper HB3 LEU 40 - QG1 VAL 41 2.76 16 0.40 0.76 +++++++ ++++ +++*+ # peak 2314 # SUP 3.82 QG2 VAL 18 - HG2 LYS+ 65 # SUP 0.24 QG2 VAL 18 - HB2 LYS+ 74 # SUP 0.02 Upper HB3 TRP 27 - HN ASN 28 3.60 20 0.44 0.59 +++++++++++++*++++++ # peak 2431 # SUP 5.75 Upper HB3 ASN 28 - HD21 ASN 28 3.34 20 0.53 0.60 ++++++++++++*+++++++ # peak 2436 # SUP 3.22 Upper HA GLU- 29 - HN GLN 30 3.03 20 0.52 0.56 +*++++++++++++++++++ # peak 2441 # SUP 5.82 Upper HN GLN 30 - HG3 GLN 30 3.46 6 0.17 0.48 + + + + +* # peak 2453 # SUP 6.02 Upper HE22 GLN 30 - QD2 LEU 31 3.64 15 0.36 0.58 *++ ++++ + + ++++ ++ # peak 2477 # SUP 3.20 Upper QG2 ILE 56 - QD1 ILE 56 2.64 18 0.48 0.61 +++++ ++++++ +++++*+ # peak 2492 # SUP 3.91 Upper QG2 ILE 56 - HA ALA 110 3.20 17 0.42 0.64 ++++++ ++ +++* +++++ # peak 2494 # SUP 0.75 HA PHE 55 - QG2 ILE 56 # SUP 3.63 Upper QG2 ILE 56 - HN ALA 57 3.30 9 0.28 0.40 ++* + + + + + + # peak 2496 # SUP 4.79 Upper HG LEU 40 - QG2 VAL 70 3.30 11 0.28 0.79 +++++ * ++ + ++ # peak 2556 # SUP 4.00 Upper HN VAL 41 - HB VAL 41 3.31 6 0.14 0.37 + + + * + + # peak 2575 # SUP 4.38 Upper QG2 VAL 42 - HN VAL 43 3.69 9 0.26 0.38 *+ ++ ++ ++ + # peak 2585 # SUP 5.15 Upper HB2 TRP 49 - HD1 TRP 49 3.33 20 0.60 0.60 ++++++++++++++++++*+ # peak 2622 # SUP 3.76 Upper QB ALA 47 - QB CYS 50 3.42 15 0.35 0.44 +++* + ++++++ + +++ # peak 2627 # SUP 4.33 Upper QB ALA 57 - HD3 PRO 58 3.05 12 0.32 0.53 ++++ + + +++ *+ + # peak 2713 # SUP 3.30 Upper QB ALA 84 - HA SER 85 3.14 20 0.53 0.58 +++*++++++++++++++++ # peak 2747 # SUP 2.33 QB ALA 84 - HA ASP- 86 # SUP 0.57 Upper HN ASP- 62 - HB2 ASP- 62 3.00 6 0.14 0.46 + + + + +* # peak 2761 # SUP 3.84 Upper HN ASP- 62 - HB2 LEU 63 4.03 12 0.33 0.58 ++++ + + +++ +*+ # peak 2771 # SUP 4.55 Upper HB3 LEU 63 - HZ PHE 72 3.79 6 0.18 0.69 + + + ++* # peak 2773 # SUP 3.22 Upper QB ALA 61 - QB ALA 64 3.69 6 0.17 0.41 *+ + ++ + # peak 2787 # SUP 1.22 QB ALA 64 - HB3 LEU 67 # SUP 1.27 QB ALA 64 - QG LYS+ 66 # SUP 1.19 QB ALA 64 - HG LEU 67 # SUP 1.25 QB ALA 64 - HG LEU 73 # SUP 2.02 HG12 ILE 19 - QB ALA 64 # SUP 0.81 Upper HA PHE 72 - HG LEU 73 3.33 11 0.38 0.60 ++ +++* +++ + + # peak 2877 # SUP 2.51 Upper HB2 PHE 72 - QD2 LEU 73 3.52 19 0.50 0.66 ++ ++++++++++++++++* # peak 2878 # SUP 5.56 Upper HB3 PHE 72 - QD2 LEU 73 3.39 6 0.19 0.63 + ++ * + + # peak 2880 # SUP 6.15 QG2 VAL 18 - HB3 PHE 72 # SUP 0.75 Upper HB3 LYS+ 74 - HN VAL 75 3.53 17 0.47 0.84 +++++++ ++++++* + ++ # peak 2899 # SUP 4.44 Upper HN GLN 90 - HB2 GLN 90 3.80 10 0.26 0.38 + +++ + ++ ++* # peak 2912 # SUP 5.59 Upper QG2 ILE 89 - QG GLN 90 3.47 11 0.30 0.54 ++ ++ ++ ++* ++ # peak 2968 # SUP 5.15 QG2 ILE 89 - HG2 MET 92 # SUP 0.24 Upper HB3 PHE 95 - QG2 VAL 107 3.76 13 0.36 0.70 +++ ++ ++ ++ ++*+ # peak 3039 # SUP 1.74 Upper QG1 VAL 42 - HB3 PHE 95 3.55 12 0.34 0.54 ++++ + + ++ + +*+ # peak 3041 # SUP 0.75 Upper HB2 MET 96 - HN PHE 97 3.78 6 0.21 0.42 * + ++ + + # peak 3049 # SUP 6.07 Upper HA LEU 98 - HN ASP- 105 3.77 20 0.43 0.73 +++++++++++*++++++++ # peak 3077 # SUP 3.38 Upper HA LYS+ 102 - HB ILE 103 3.92 19 0.43 0.64 ++++++++++* ++++++++ # peak 3132 # SUP 4.72 Upper QG2 VAL 107 - QD1 LEU 115 3.48 18 0.46 0.69 ++++++++++++++ +++* # peak 3182 # SUP 1.08 Upper QD PHE 55 - HA LYS+ 112 3.54 18 0.54 0.96 ++++++++* +++++++++ # peak 3213 # SUP 1.71 Upper QG1 VAL 107 - QG GLU- 114 3.08 15 0.37 0.58 +* ++++ ++++ ++++ + # peak 3239 # SUP 1.45 Upper HN LEU 115 - HB3 LEU 115 3.10 9 0.21 0.39 +++ ++ + + * + # peak 3247 # SUP 7.32 Upper QE PHE 95 - HB2 LEU 115 3.51 8 0.21 0.58 + + +* + + ++ # peak 3249 # SUP 1.32 QD PHE 55 - HB2 LEU 115 # SUP 1.31 Upper HN LEU 115 - HG LEU 115 3.66 6 0.24 0.84 +* ++ ++ # peak 3254 # SUP 7.49 Upper QE PHE 59 - QD2 LEU 115 2.76 6 0.24 0.98 + +* ++ + # peak 3259 # SUP 1.94 HN PHE 59 - QD2 LEU 115 # SUP 0.49 Upper QG1 VAL 107 - HA THR 118 3.32 20 0.59 0.69 +++++*++++++++++++++ # peak 3286 # SUP 1.76 HA THR 118 - HG13 ILE 119 # SUP 4.56 Upper QD PHE 59 - QG2 THR 118 3.31 20 0.57 0.92 ++++++++++++++++++*+ # peak 3302 # SUP 3.18 Upper QD PHE 59 - HG12 ILE 119 3.34 8 0.15 0.45 ++* + + ++ + # peak 3319 # SUP 3.70 Upper QD1 ILE 119 - HN HIS 122 3.37 18 0.49 0.81 +++++ +*+++ ++++++++ # peak 3326 # SUP 0.99 HN PHE 59 - QD1 ILE 119 # SUP 0.02 Upper HN ILE 119 - QD1 ILE 119 3.51 9 0.27 0.38 +++ * + + +++ # peak 3327 # SUP 6.94 Upper HN LEU 80 - HB2 LEU 80 3.46 9 0.22 0.44 ++ ++ + *+ + + # peak 3360 # SUP 6.61 Upper HN LEU 80 - HB3 LEU 80 3.18 8 0.15 0.35 ++ + + + + *+ # peak 3361 # SUP 6.56 Upper QD PHE 60 - QB ALA 64 3.30 9 0.26 0.53 * + ++ + ++++ # peak 139 # SUP 1.71 Upper QD1 LEU 67 - QD PHE 72 4.02 7 0.23 0.74 * ++ + + + + # peak 186 # SUP 1.50 Upper QD PHE 72 - QD2 LEU 73 4.04 13 0.39 0.77 ++ ++++ + +++ + *+ # peak 187 # SUP 6.42 Upper HA TRP 49 - HE3 TRP 49 4.19 17 0.37 0.49 +++++ +++ +++* +++++ # peak 231 # SUP 1.89 HE3 TRP 49 - HA CYS 50 # SUP 1.22 Angle PSI ILE 19 114.00 146.00 6 2.91 8.18 + *++ + + Angle PSI ALA 20 109.00 143.00 14 5.65 9.84 ++*+++ +++++ ++ + Angle PHI GLU- 29 284.00 304.00 12 5.56 8.78 +++ + ++* +++ + + Angle PSI THR 39 117.00 143.00 18 7.21 10.35 ++++++++++ *++ +++++ Angle PHI LEU 40 256.00 292.00 16 6.66 8.99 ++++++++++ +++ * ++ Angle PSI CYS 53 308.00 328.00 19 9.97 19.65 +++++*+++++ ++++++++ Angle PHI ARG+ 54 282.00 302.00 19 8.65 18.81 +++++*++++++++++++ + Angle PSI PRO 58 317.00 327.00 8 4.62 10.93 ++ + * + ++ + Angle PSI VAL 70 114.00 134.00 12 6.04 11.94 +++ +++ + + ++ + * Angle PSI PHE 72 123.00 143.00 7 3.69 11.44 *+ +++ + + Angle PHI LYS+ 102 232.00 258.00 6 2.85 9.40 + + + * + + Angle PSI LYS+ 111 112.00 174.00 19 6.82 10.31 *++++++++ ++++++++++ Angle PHI GLN 116 286.00 306.00 11 4.27 6.95 +++ ++++ +++* Angle PSI ALA 120 308.00 328.00 9 6.00 11.47 ++++ + ++ *+ 103 violated distance constraints. 14 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 0.61 +/- 0.13 A (0.45..0.88 A) Average heavy atom RMSD to mean : 1.04 +/- 0.12 A (0.87..1.32 A)