Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 32.92 75 70.7 0.89 13 22.1 0.41 15 257.0 31.75 2 33.64 78 69.3 1.36 11 20.4 0.32 15 295.2 31.31 3 34.07 70 66.9 0.92 17 22.0 0.33 18 289.9 33.56 4 34.79 73 68.8 1.01 10 21.3 0.34 19 311.7 32.81 5 34.91 80 72.1 0.82 17 22.4 0.33 17 272.5 28.62 6 35.04 82 71.4 0.94 12 19.1 0.39 13 276.3 36.82 7 35.34 79 73.3 0.97 15 23.7 0.35 16 312.1 32.90 8 35.65 73 72.1 0.93 19 24.8 0.35 13 282.8 28.64 9 35.76 83 68.8 1.04 15 21.6 0.41 12 258.9 32.56 10 35.83 78 71.6 0.78 12 24.1 0.39 20 310.6 27.69 11 36.13 83 71.8 1.00 16 23.1 0.38 15 289.4 36.77 12 36.95 76 72.0 0.94 19 24.6 0.31 16 315.9 32.59 13 37.04 83 71.6 0.93 14 21.9 0.35 13 266.8 31.19 14 37.18 77 71.7 0.85 19 25.6 0.34 22 329.4 27.29 15 37.29 88 73.0 0.97 16 23.2 0.39 15 274.7 29.68 16 37.42 83 72.6 0.95 16 23.3 0.38 15 317.2 32.10 17 37.49 88 73.8 0.89 12 20.5 0.37 19 357.3 36.73 18 37.66 86 74.1 0.92 22 27.2 0.39 13 268.1 26.91 19 37.80 86 76.0 0.93 19 23.2 0.45 16 297.1 30.93 20 38.05 82 75.0 0.99 20 24.0 0.36 15 297.1 32.83 Ave 36.05 80 71.8 0.95 16 22.9 0.37 16 294.0 31.68 +/- 1.46 5 2.1 0.11 3 1.9 0.03 3 25.0 2.91 Min 32.92 70 66.9 0.78 10 19.1 0.31 12 257.0 26.91 Max 38.05 88 76.0 1.36 22 27.2 0.45 22 357.3 36.82 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 4.25 20 0.83 1.01 +++*++++++++++++++++ # peak 421 # SUP 2.91 Upper HN ILE 103 - HN LEU 104 4.24 7 0.24 0.42 * + + + +++ # peak 535 # SUP 6.60 Upper HN LYS+ 111 - HN LYS+ 112 3.90 20 0.43 0.51 +++++++++++++*++++++ # peak 556 # SUP 5.34 Upper HN LEU 123 - HG LEU 123 3.38 8 0.20 0.54 * + +++ + + + # peak 596 # SUP 5.82 Upper HN LEU 123 - HB2 LEU 123 2.90 7 0.13 0.40 + +++ ++ * # peak 597 # SUP 6.16 HB2 LYS+ 121 - HN LEU 123 # SUP 3.13 Upper HG3 GLN 116 - HN SER 117 3.97 8 0.33 0.57 + +*+ ++ ++ # peak 617 # SUP 5.37 HG2 GLN 116 - HN SER 117 # SUP 5.70 Upper HN LEU 115 - HB2 GLN 116 4.08 20 0.64 0.80 ++++++++++++*+++++++ # peak 628 # SUP 5.23 Upper HN ILE 103 - HG13 ILE 103 3.77 9 0.27 0.45 ++ + ++ +++* # peak 635 # SUP 6.24 Upper HB VAL 41 - HN LEU 98 3.86 9 0.17 0.48 ++ + ++*++ + # peak 708 # SUP 5.34 HN LEU 98 - HG12 ILE 103 # SUP 1.88 Upper QD1 LEU 63 - HN MET 96 4.39 18 0.44 0.73 ++++++++ ++++*++++ + # peak 725 # SUP 1.20 QD2 LEU 63 - HN MET 96 # SUP 0.72 Upper HA ILE 89 - HN ALA 91 3.85 11 0.21 0.40 ++ ++ ++ + + ++* # peak 742 # SUP 2.49 Upper HN GLN 90 - HB3 GLN 90 3.42 8 0.21 0.68 + + + +++ *+ # peak 758 # SUP 5.59 Upper QD1 ILE 89 - HN GLN 90 4.21 8 0.18 0.39 +* ++ + +++ # peak 760 # SUP 5.87 Upper QD2 LEU 73 - HN LYS+ 74 3.63 13 0.47 0.94 ++ + + +*+ ++++++ # peak 837 # SUP 5.54 Upper QG1 VAL 42 - HN LEU 73 4.45 7 0.14 0.45 ++ * + + + + # peak 845 # SUP 1.09 QB ALA 64 - HN LEU 73 # SUP 1.85 Upper HG LEU 71 - HN PHE 72 4.02 9 0.21 0.46 + + ++ ++*+ + # peak 849 # SUP 4.11 HG13 ILE 19 - HN PHE 72 # SUP 0.20 QG2 THR 39 - HN PHE 72 # SUP 0.24 Upper HG LEU 63 - HN ALA 64 4.43 11 0.25 0.54 ++ + ++ *+ ++ ++ # peak 896 # SUP 6.84 Upper HB3 LEU 63 - HN ALA 64 3.89 8 0.18 0.50 + + * + ++ ++ # peak 897 # SUP 6.81 Upper HN LEU 63 - HG LEU 63 3.15 9 0.27 0.76 + + +* + ++ ++ # peak 906 # SUP 7.59 Upper HN ILE 56 - QG1 ILE 56 3.79 13 0.30 0.35 *++++ + + +++ +++ # peak 937 # SUP 5.17 Upper HN CYS 50 - HN CYS 53 4.56 8 0.32 0.72 + + ++ + + + * # peak 973 # SUP 0.75 Upper QD1 LEU 40 - HN VAL 42 4.34 6 0.24 0.56 ++ +* ++ # peak 1021 # SUP 0.87 Upper HG LEU 40 - HN VAL 41 3.51 10 0.27 0.77 + +* +++ ++ ++ # peak 1027 # SUP 0.02 HN VAL 41 - HG LEU 73 # SUP 0.02 HN VAL 41 - HB3 LEU 67 # SUP 0.02 HN VAL 41 - HG2 LYS+ 102 # SUP 0.02 Upper HN LYS+ 33 - HG2 LYS+ 33 3.54 7 0.13 0.38 ++ + + *++ # peak 1099 # SUP 4.34 Upper HN ASN 35 - HB2 ASN 35 3.05 7 0.15 0.51 +++ + * + + # peak 1116 # SUP 5.54 Upper HB2 ASN 28 - HD21 ASN 28 3.49 20 0.58 0.63 +++++++++*++++++++++ # peak 1118 # SUP 3.49 Upper HE1 TRP 27 - QG2 VAL 43 3.72 16 0.35 0.61 +++ +++ ++++++++*+ # peak 1140 # SUP 0.75 HE1 TRP 27 - QD2 LEU 31 # SUP 1.75 Upper HN CYS 21 - QD2 LEU 73 4.26 10 0.33 0.50 + + + +*++ +++ # peak 1169 # SUP 1.64 QD1 ILE 19 - HN CYS 21 # SUP 0.89 QG2 VAL 18 - HN CYS 21 # SUP 0.12 Upper HN GLN 17 - HN VAL 18 4.08 20 0.32 0.35 +++++++++++++++++++* # peak 1195 # SUP 5.65 Upper HN LYS+ 81 - QB ALA 84 3.99 9 0.29 0.45 +* + ++ + + ++ # peak 1233 # SUP 0.75 Upper QB ALA 64 - HN PHE 72 4.40 6 0.24 0.65 + * + ++ + # peak 1240 # SUP 2.56 Upper QD1 LEU 73 - HN LYS+ 74 4.39 14 0.36 0.58 + ++++++++ +*+ + + # peak 1242 # SUP 5.36 Upper HA PHE 59 - HN PHE 60 2.95 20 0.53 0.61 +++*++++++++++++++++ # peak 1282 # SUP 0.02 HA ILE 56 - HN PHE 60 # SUP 0.02 HA ASP- 113 - HN THR 118 # SUP 0.02 Upper HG3 LYS+ 33 - HN ALA 34 3.14 12 0.34 0.60 +++ +* +++++ ++ # peak 1294 # SUP 5.77 HN LEU 80 - QB ALA 84 # SUP 0.99 Upper HB ILE 19 - QD1 ILE 19 2.65 20 0.40 0.47 +++++++++++++++*++++ # peak 94 # SUP 3.92 Upper HB2 GLU- 25 - HG3 GLU- 25 2.46 19 0.33 0.35 ++++*++++++ ++++++++ # peak 161 # SUP 3.91 Upper HA THR 26 - HB THR 26 2.40 20 0.55 0.58 ++++*+++++++++++++++ # peak 168 # SUP 3.15 Upper HA GLU- 29 - HB2 GLU- 29 2.61 20 0.40 0.42 ++++++*+++++++++++++ # peak 193 # SUP 4.94 Upper HA LEU 31 - HG LEU 31 3.23 13 0.28 0.41 ++++ +++ + *++++ # peak 227 # SUP 5.97 Upper HA LEU 31 - QD1 LEU 31 3.22 6 0.24 0.58 + + * ++ + # peak 228 # SUP 4.83 Upper HA LEU 63 - QD1 LEU 63 3.70 8 0.22 0.42 + + + + +* ++ # peak 663 # SUP 5.65 Upper HA LEU 73 - QD2 LEU 73 2.81 6 0.18 0.61 + + + +* + # peak 831 # SUP 6.21 Upper HA LYS+ 74 - HG3 LYS+ 74 2.92 20 0.59 0.71 ++++++++++++*+++++++ # peak 855 # SUP 5.57 HA LYS+ 74 - HB VAL 75 # SUP 5.15 Upper HA LYS+ 74 - QE LYS+ 74 2.69 9 0.19 0.58 + +++ + + + *+ # peak 857 # SUP 4.93 Upper HB2 LYS+ 74 - HG2 LYS+ 74 2.73 13 0.30 0.32 ++ + + *+ +++++++ # peak 865 # SUP 5.85 Upper HB2 LYS+ 74 - HD2 LYS+ 74 2.40 9 0.25 0.83 + +++ + + * ++ # peak 877 # SUP 5.27 Upper HB2 GLU- 100 - HG2 GLU- 100 2.59 20 0.44 0.47 +++++++++++++++++*++ # peak 1201 # SUP 3.25 Upper HA LEU 104 - QD1 LEU 104 3.33 8 0.30 0.48 + + + ++ +* + # peak 1270 # SUP 5.31 Upper HA LYS+ 111 - HG2 LYS+ 111 3.33 7 0.30 0.56 + + + + * + + # peak 1384 # SUP 7.31 Upper HA LEU 115 - QD1 LEU 115 3.69 13 0.24 0.37 +++ *++ ++ +++++ # peak 1460 # SUP 6.22 HA GLU- 114 - QD1 LEU 115 # SUP 4.36 Upper HA ILE 119 - QD1 ILE 119 3.14 10 0.33 0.59 + + ++ *++ + + + # peak 1502 # SUP 5.91 Upper HB3 LEU 40 - QG1 VAL 41 2.75 16 0.45 0.68 +*+ +++ + ++ +++++++ # peak 2314 # SUP 3.83 QG2 VAL 18 - HG2 LYS+ 65 # SUP 0.24 QG2 VAL 18 - HB2 LYS+ 74 # SUP 0.02 Upper QG2 VAL 18 - HA ALA 61 2.76 7 0.19 0.47 + + +* + + + # peak 2315 # SUP 0.99 Upper QG1 VAL 18 - QD PHE 60 2.94 13 0.39 0.89 *+ ++++ + ++ ++ ++ # peak 2317 # SUP 0.75 Upper HB3 TRP 27 - HN ASN 28 3.58 20 0.50 0.60 +++++++++*++++++++++ # peak 2431 # SUP 6.06 Upper HB3 ASN 28 - HD21 ASN 28 3.33 20 0.57 0.64 ++++++++++*+++++++++ # peak 2436 # SUP 3.23 Upper HA GLU- 29 - HN GLN 30 3.02 20 0.55 0.58 *+++++++++++++++++++ # peak 2441 # SUP 6.03 Upper HG2 GLN 30 - HE21 GLN 30 3.43 6 0.16 0.69 * + + + ++ # peak 2451 # SUP 4.50 Upper HE22 GLN 30 - QD2 LEU 31 3.63 10 0.30 0.46 + + +* +++++ + # peak 2477 # SUP 3.20 Upper QG2 ILE 56 - QD1 ILE 56 2.63 20 0.64 0.64 *+++++++++++++++++++ # peak 2492 # SUP 3.92 Upper QG2 ILE 56 - HA ALA 110 3.18 12 0.31 0.50 ++ +*++ ++ +++ + # peak 2494 # SUP 0.75 HA PHE 55 - QG2 ILE 56 # SUP 3.64 Upper QB ALA 91 - HN MET 92 3.09 11 0.32 0.60 ++ ++ ++ + + ++* # peak 2542 # SUP 3.65 Upper HA LEU 40 - QD1 LEU 40 3.58 9 0.28 0.42 +++ ++ + +* + # peak 2544 # SUP 4.44 QD1 LEU 40 - HA LYS+ 99 # SUP 0.81 Upper HG LEU 40 - QG2 VAL 70 3.29 7 0.20 0.53 + + ++* ++ # peak 2556 # SUP 4.42 Upper QD2 LEU 40 - HB2 HIS 122 3.40 13 0.40 0.61 ++ ++++++* ++ ++ # peak 2562 # SUP 1.78 Upper HB2 TRP 49 - HD1 TRP 49 3.32 20 0.54 0.60 +++++*++++++++++++++ # peak 2622 # SUP 3.75 Upper QD1 ILE 56 - HN PHE 59 3.30 16 0.46 0.81 * +++ ++ +++++++ +++ # peak 2693 # SUP 0.86 Upper QD1 ILE 56 - HN ALA 57 3.63 9 0.37 0.69 + ++ * + +++ + # peak 2694 # SUP 0.02 QD1 ILE 56 - HE21 GLN 116 # SUP 0.02 Upper QB ALA 57 - HD3 PRO 58 3.03 13 0.31 0.43 + ++ ++ ++++ + ++* # peak 2713 # SUP 3.30 Upper HN ASP- 62 - HB2 LEU 63 4.01 9 0.32 0.49 + + + +* + ++ + # peak 2771 # SUP 4.54 Upper HB3 LEU 63 - HZ PHE 72 3.78 10 0.21 0.52 + + + + ++ *+ ++ # peak 2773 # SUP 3.09 Upper QB ALA 61 - QB ALA 64 3.67 8 0.21 0.52 + + + ++ + +* # peak 2787 # SUP 1.20 QB ALA 64 - HB3 LEU 67 # SUP 1.41 QB ALA 64 - QG LYS+ 66 # SUP 1.98 QB ALA 64 - HG LEU 73 # SUP 1.77 QB ALA 64 - HG LEU 67 # SUP 0.67 HG12 ILE 19 - QB ALA 64 # SUP 0.81 Upper QG1 VAL 70 - HZ PHE 72 3.63 8 0.23 0.59 ++ + ++ ++* # peak 2864 # SUP 2.02 QG1 VAL 70 - QD PHE 72 # SUP 2.23 Upper HA PHE 72 - HG LEU 73 3.31 17 0.36 0.55 ++++ ++++++++ *+++ + # peak 2877 # SUP 2.51 Upper HB2 PHE 72 - QD2 LEU 73 3.50 20 0.56 0.70 ++++*+++++++++++++++ # peak 2878 # SUP 5.59 Upper HA GLU- 79 - HN LEU 80 3.12 20 0.51 0.53 +++*++++++++++++++++ # peak 2914 # SUP 5.20 Upper QB ALA 84 - HG13 ILE 89 3.61 6 0.20 0.46 + +* + + + # peak 2937 # SUP 3.73 Upper HA ILE 89 - HN GLN 90 2.82 7 0.22 0.70 * + + +++ + # peak 2958 # SUP 6.43 Upper HA ILE 89 - HN ALA 91 3.75 11 0.25 0.48 ++ ++ ++ + + ++* # peak 2960 # SUP 2.49 HD1 TRP 87 - HA ILE 89 # SUP 1.09 Upper QG2 ILE 89 - QG GLN 90 3.46 9 0.24 0.70 + + + +++ *++ # peak 2968 # SUP 5.49 QG2 ILE 89 - HG2 MET 92 # SUP 0.24 Upper QG2 ILE 89 - HB THR 94 3.17 9 0.19 0.52 + + + +++ +*+ # peak 3022 # SUP 2.00 Upper HB3 PHE 95 - QG2 VAL 107 3.75 19 0.62 0.85 +++++*+++++++++++++ # peak 3039 # SUP 1.74 Upper HA LYS+ 102 - HB ILE 103 3.91 20 0.42 0.62 ++++++++++*+++++++++ # peak 3132 # SUP 4.74 Upper QG2 VAL 107 - QB GLU- 114 2.82 6 0.27 0.66 ++ * + + + # peak 3180 # SUP 1.74 Upper QG2 VAL 107 - QD1 LEU 115 3.47 20 0.59 0.81 +++*++++++++++++++++ # peak 3182 # SUP 1.32 Upper QG2 VAL 107 - HB3 LYS+ 111 2.98 11 0.32 0.55 ++ + + +* +++++ # peak 3204 # SUP 0.02 HB3 LYS+ 111 - HB3 LYS+ 112 # SUP 3.40 Upper HN LEU 115 - HG LEU 115 3.65 7 0.25 0.89 +++ + ++* # peak 3254 # SUP 7.60 Upper QG1 VAL 107 - HA THR 118 3.31 20 0.55 0.72 +++++++++++++++++*++ # peak 3286 # SUP 1.50 HA THR 118 - HG13 ILE 119 # SUP 4.59 Upper HA THR 118 - HB THR 118 2.70 18 0.31 0.31 +++++ +++ +++*++++++ # peak 3295 # SUP 3.11 HB THR 118 - HA ILE 119 # SUP 4.98 Upper QD1 ILE 119 - HN HIS 122 3.36 20 0.78 0.97 ++++++*+++++++++++++ # peak 3326 # SUP 1.31 HN PHE 59 - QD1 ILE 119 # SUP 0.02 Upper QD2 LEU 115 - HG3 GLN 116 3.66 15 0.44 0.78 + + + ++ *++ +++++++ # peak 3383 # SUP 7.14 Upper HD1 TRP 27 - HA ASN 28 3.84 12 0.38 0.67 + + ++* +++ + +++ # peak 62 # SUP 3.23 HA THR 26 - HD1 TRP 27 # SUP 2.65 Upper HH2 TRP 49 - HG2 PRO 52 4.12 8 0.26 0.44 +* +++ ++ + # peak 120 # SUP 0.75 HH2 TRP 49 - HG2 MET 92 # SUP 0.02 Upper QE PHE 95 - HB VAL 107 4.22 14 0.36 0.55 + ++ ++++++++ ++ * # peak 128 # SUP 2.86 QE PHE 95 - QE LYS+ 112 # SUP 0.02 Upper QD PHE 60 - QB ALA 64 3.37 9 0.23 0.48 ++ + +++ + +* # peak 139 # SUP 1.67 Upper QD PHE 97 - QG1 VAL 107 3.45 6 0.22 0.40 * + ++++ # peak 144 # SUP 0.99 Upper QD PHE 59 - HN LEU 115 4.16 20 0.87 1.04 ++++++++*+++++++++++ # peak 148 # SUP 2.14 Upper QD PHE 59 - HA ILE 119 3.98 13 0.32 0.41 ++ +++* ++ +++ + + # peak 150 # SUP 1.50 QD PHE 59 - HA THR 118 # SUP 0.79 Upper QD1 LEU 67 - QD PHE 72 4.10 9 0.29 0.61 + + ++ +*+ + + # peak 186 # SUP 1.50 Upper QD PHE 72 - QD2 LEU 73 4.13 13 0.35 0.66 + ++ ++*++ +++ + + # peak 187 # SUP 5.82 Angle PHI GLU- 29 284.00 304.00 15 5.81 9.34 ++ ++ +++* +++++ + + Angle PSI THR 39 117.00 143.00 20 10.31 14.87 +++++++++++*++++++++ Angle PHI LEU 40 256.00 292.00 20 10.32 14.09 +++++++++++++++++++* Angle PSI PRO 52 313.00 329.00 11 5.66 10.27 +++ +* ++++++ Angle PHI PHE 59 280.00 300.00 19 8.15 13.39 +++*+++++++ ++++++++ Angle PSI PHE 59 313.00 333.00 10 4.61 9.90 +++ ++ *++ ++ Angle PSI VAL 70 114.00 134.00 16 6.97 13.81 ++++ + ++++++++ *++ Angle PHI ALA 91 230.00 276.00 14 16.55 28.64 ++ ++ +*++ + + ++++ Angle PSI ALA 91 120.00 154.00 20 31.04 36.48 ++++++++++++++++*+++ Angle PHI MET 92 226.00 270.00 20 26.91 36.82 +++++*++++++++++++++ Angle PSI MET 92 103.00 165.00 9 10.41 27.61 + + + +++ *++ Angle PSI PRO 93 128.00 154.00 15 6.83 10.50 +* +++++ + ++ +++++ Angle PSI ASP- 105 136.00 156.00 16 6.65 9.52 ++++ +++++ ++*++ ++ Angle PSI VAL 107 121.00 145.00 8 4.07 10.45 + ++ + * + + + Angle PSI LYS+ 111 112.00 174.00 6 4.42 8.76 ++ ++* + Angle PSI ALA 120 308.00 328.00 16 7.25 12.55 +++ +++++++*++ +++ 100 violated distance constraints. 16 violated angle constraints. RMSDs for residues 11..124: Average backbone RMSD to mean : 0.97 +/- 0.22 A (0.65..1.51 A) Average heavy atom RMSD to mean : 1.30 +/- 0.17 A (1.05..1.70 A)