Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 26.69 68 63.6 0.72 6 17.4 0.33 10 241.9 28.43 2 29.01 67 65.3 0.90 7 19.0 0.29 12 241.1 29.59 3 30.47 73 67.0 0.76 8 19.2 0.33 14 259.6 32.16 4 30.56 71 67.1 1.20 11 19.0 0.33 14 279.7 28.53 5 30.60 74 63.0 0.84 12 18.1 0.42 15 252.3 31.76 6 30.62 72 67.5 0.80 13 18.4 0.31 13 248.7 32.37 7 30.77 72 67.5 0.88 8 18.3 0.33 10 253.0 33.11 8 31.59 78 68.5 0.83 13 20.1 0.31 17 284.6 28.03 9 32.07 76 71.1 0.84 10 19.9 0.31 16 283.1 32.17 10 32.24 80 69.2 0.80 9 18.7 0.34 11 282.9 34.50 11 32.52 73 66.6 1.36 11 18.4 0.41 14 272.6 38.52 12 32.54 70 70.6 1.01 11 21.5 0.31 13 270.9 28.81 13 33.25 77 68.9 0.86 13 20.9 0.31 16 323.1 33.84 14 33.37 76 67.9 0.88 16 21.4 0.39 7 269.0 37.71 15 33.57 78 68.1 0.89 14 21.6 0.32 13 288.2 32.60 16 33.71 81 72.6 0.84 12 20.4 0.30 18 286.8 29.12 17 33.80 79 70.4 0.81 14 21.0 0.35 15 293.5 31.99 18 34.11 81 72.6 0.85 11 20.7 0.34 16 284.5 34.75 19 34.12 77 67.5 0.81 17 22.1 0.34 17 270.1 33.96 20 34.17 77 65.2 1.42 14 20.2 0.39 16 286.3 35.92 Ave 31.99 75 68.0 0.91 12 19.8 0.34 14 273.6 32.39 +/- 1.92 4 2.6 0.19 3 1.3 0.04 3 19.5 2.96 Min 26.69 67 63.0 0.72 6 17.4 0.29 7 241.1 28.03 Max 34.17 81 72.6 1.42 17 22.1 0.42 18 323.1 38.52 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 HN LYS+ 111 - HN LYS+ 112 3.86 20 0.45 0.50 +++++++++++++++++++* # peak 556 # SUP 5.34 Upper HN LYS+ 121 - QD1 LEU 123 3.94 14 0.30 0.44 ++ *+ +++++++ + ++ # peak 612 # SUP 2.21 Upper HG3 GLN 116 - HN SER 117 3.93 20 0.44 0.51 +++++++++++++*++++++ # peak 617 # SUP 5.34 HG2 GLN 116 - HN SER 117 # SUP 5.71 Upper HN LEU 115 - HB2 GLN 116 4.04 20 0.45 0.69 +++++++++++++++++++* # peak 628 # SUP 5.24 Upper HN ILE 103 - HG13 ILE 103 3.73 13 0.38 0.60 *++ + +++ +++++ + # peak 635 # SUP 6.12 Upper HB VAL 41 - HN LEU 98 3.82 11 0.30 0.86 ++ + +++ ++* + + # peak 708 # SUP 5.42 HN LEU 98 - HG12 ILE 103 # SUP 1.98 Upper HA ILE 89 - HN ALA 91 3.82 13 0.26 0.42 ++++ +++++ * +++ # peak 742 # SUP 2.49 Upper HA ILE 89 - HN GLN 90 2.81 6 0.18 0.66 * + +++ + # peak 755 # SUP 6.48 Upper HN GLN 90 - HB3 GLN 90 3.39 7 0.18 0.71 * + +++ ++ # peak 758 # SUP 5.59 Upper QD1 ILE 89 - HN GLN 90 4.17 12 0.23 0.45 ++ + +++++ * +++ # peak 760 # SUP 5.92 Upper QD2 LEU 73 - HN LYS+ 74 3.60 19 0.56 0.89 +++++++++++ ++*+++++ # peak 837 # SUP 5.80 Upper HG LEU 71 - HN PHE 72 3.98 9 0.21 0.56 +++ ++ +*+ + # peak 849 # SUP 4.08 HG13 ILE 19 - HN PHE 72 # SUP 0.21 QG2 THR 39 - HN PHE 72 # SUP 0.25 Upper HG LEU 63 - HN ALA 64 4.39 11 0.34 0.67 + +++++ *++ + + # peak 896 # SUP 6.85 Upper HN ILE 56 - QG1 ILE 56 3.76 20 0.35 0.38 +++++++++++++++++++* # peak 937 # SUP 5.17 Upper HN CYS 50 - HN CYS 53 4.52 13 0.36 0.81 + + ++ + +++++ *+ + # peak 973 # SUP 0.75 Upper QD1 LEU 40 - HN VAL 42 4.30 9 0.28 0.44 + *++++ + + + # peak 1021 # SUP 0.88 Upper HG LEU 40 - HN VAL 41 3.48 8 0.23 0.63 + ++ + + * ++ # peak 1027 # SUP 3.78 Upper HN CYS 21 - QD2 LEU 73 4.21 19 0.39 0.58 +++++++++++++*+ ++++ # peak 1169 # SUP 1.68 QD1 ILE 19 - HN CYS 21 # SUP 0.86 QG2 VAL 18 - HN CYS 21 # SUP 0.09 Upper HN GLN 17 - HN VAL 18 4.04 20 0.37 0.42 +*++++++++++++++++++ # peak 1195 # SUP 5.67 Upper HN LYS+ 81 - QB ALA 84 3.95 8 0.25 0.45 ++ + + + * ++ # peak 1233 # SUP 0.75 Upper QD1 LEU 73 - HN LYS+ 74 4.35 12 0.32 0.51 ++++++ + + *+ + + # peak 1242 # SUP 5.43 Upper HA PHE 59 - HN PHE 60 2.92 20 0.60 0.65 ++++++++++*+++++++++ # 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 3.11 10 0.27 0.59 + +++ + ++ *+ + # peak 1294 # SUP 5.80 HN LEU 80 - QB ALA 84 # SUP 0.99 Upper HA ASP- 78 - HN LEU 80 3.82 15 0.56 0.90 +*+ +++ + + +++++++ # peak 1304 # SUP 2.82 HA THR 23 - HN LEU 80 # SUP 0.90 HN ALA 34 - HA VAL 41 # SUP 0.75 Upper HB ILE 19 - QD1 ILE 19 2.66 19 0.40 0.46 +++++++++++ ++*+++++ # peak 94 # SUP 3.99 Upper HA VAL 24 - QG1 VAL 24 2.83 7 0.12 0.37 + +++ +*+ # peak 137 # SUP 3.40 Upper HB2 GLU- 25 - HG3 GLU- 25 2.47 19 0.31 0.33 ++*++++ ++++++++++++ # peak 161 # SUP 3.90 Upper HA THR 26 - HB THR 26 2.40 20 0.54 0.57 +*++++++++++++++++++ # peak 168 # SUP 3.14 Upper HA GLU- 29 - HB2 GLU- 29 2.62 13 0.29 0.43 + ++++*+ ++ ++ + + # peak 193 # SUP 5.12 Upper HB2 GLU- 29 - HG2 GLU- 29 2.40 13 0.46 0.66 + ++ *+ + ++ +++ + + # peak 205 # SUP 4.22 Upper HA LEU 31 - HG LEU 31 3.25 8 0.25 0.41 ++ * ++++ + # peak 227 # SUP 5.97 Upper HA LEU 31 - QD1 LEU 31 3.24 8 0.23 0.39 + ++* +++ + # peak 228 # SUP 4.82 Upper HA LYS+ 38 - HG3 LYS+ 38 3.20 7 0.20 0.44 *++ + + + + # peak 351 # SUP 6.34 Upper HA LYS+ 38 - QD LYS+ 38 3.55 8 0.19 0.37 + + + + + * + + # peak 352 # SUP 5.75 Upper HA LEU 73 - QD2 LEU 73 2.82 8 0.22 0.57 + + + + + ++ * # peak 831 # SUP 6.21 Upper HA LYS+ 74 - HG3 LYS+ 74 2.93 20 0.55 0.73 ++++++++++*+++++++++ # peak 855 # SUP 5.57 HA LYS+ 74 - HB VAL 75 # SUP 5.15 Upper HA LYS+ 74 - QE LYS+ 74 2.71 12 0.24 0.46 +++ +++ + + +* ++ # peak 857 # SUP 4.93 Upper HB2 LYS+ 74 - HG2 LYS+ 74 2.75 10 0.28 0.31 +++ + * + ++ ++ # peak 865 # SUP 5.85 Upper HB2 LYS+ 74 - HD2 LYS+ 74 2.40 13 0.37 0.75 +++ ++++ + + +* ++ # peak 877 # SUP 5.27 Upper HB2 GLU- 100 - HG2 GLU- 100 2.60 12 0.23 0.37 + ++ + +++++ +* + # peak 1201 # SUP 3.22 Upper HA LEU 115 - QD1 LEU 115 3.71 16 0.29 0.36 +++ *++ ++++++++ ++ # peak 1460 # SUP 6.19 HA GLU- 114 - QD1 LEU 115 # SUP 4.38 Upper HA ILE 119 - QD1 ILE 119 3.15 17 0.48 0.62 ++++++ ++++ +++++ +* # peak 1502 # SUP 5.82 Upper QG2 ILE 119 - HG12 ILE 119 2.88 17 0.33 0.36 ++++++ ++++ +++++ +* # peak 1517 # SUP 6.21 Upper HA LEU 123 - HG LEU 123 3.37 14 0.30 0.85 ++ ++ ++++ ++ + *++ # peak 1579 # SUP 5.42 Upper HB3 LEU 123 - QD1 LEU 123 2.62 17 0.39 0.56 ++ +++ +++++++*++ ++ # peak 1602 # SUP 5.82 Upper HB3 LEU 40 - QG1 VAL 41 2.76 17 0.45 0.68 ++*++ +++++ ++++ +++ # 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 19 0.38 0.61 +*+++++++++++++++++ # peak 2431 # SUP 6.06 Upper HA GLU- 29 - HN GLN 30 3.03 20 0.54 0.57 +++++++++++++*++++++ # peak 2441 # SUP 6.03 Upper QG2 ILE 56 - QD1 ILE 56 2.64 20 0.63 0.63 +++++++++++*++++++++ # peak 2492 # SUP 3.95 Upper QB ALA 91 - HN MET 92 3.10 13 0.37 0.60 ++++ +++++ + ++* # peak 2542 # SUP 3.55 Upper HA LEU 40 - QD1 LEU 40 3.60 11 0.28 0.38 + + ++++ + + + * + # peak 2544 # SUP 4.40 QD1 LEU 40 - HA LYS+ 99 # SUP 0.86 Upper HG LEU 40 - QG2 VAL 70 3.30 8 0.16 0.44 + +* + + + ++ # peak 2556 # SUP 3.99 Upper QG2 VAL 42 - HN VAL 43 3.70 10 0.32 0.52 + + ++ + +++*+ # peak 2585 # SUP 5.15 Upper HB2 TRP 49 - HD1 TRP 49 3.34 20 0.53 0.58 +++++++++++++*++++++ # peak 2622 # SUP 3.69 Upper QD1 ILE 56 - HN PHE 59 3.31 18 0.54 0.74 +++++*++++ ++++++++ # peak 2693 # SUP 0.87 Upper QB ALA 57 - HD3 PRO 58 3.05 12 0.32 0.40 + ++*+++ + ++ ++ # peak 2713 # SUP 3.30 Upper HN ASP- 62 - HB2 LEU 63 4.03 15 0.33 0.44 ++++++ ++++ + ++*+ # peak 2771 # SUP 4.54 Upper QG1 VAL 70 - HZ PHE 72 3.65 7 0.18 0.41 + + + + * + + # peak 2864 # SUP 2.03 QG1 VAL 70 - QD PHE 72 # SUP 2.24 Upper HA PHE 72 - HG LEU 73 3.33 12 0.33 0.48 + +*+++ + +++ + + # peak 2877 # SUP 2.51 Upper HB2 PHE 72 - QD2 LEU 73 3.52 20 0.51 0.68 +*++++++++++++++++++ # peak 2878 # SUP 5.58 Upper HB2 GLU- 79 - HN LEU 80 3.26 8 0.31 0.59 + +*+ + + + + # peak 2910 # SUP 5.33 Upper HA GLU- 79 - HN LEU 80 3.14 12 0.28 0.51 ++ +++ + + ++ *+ + # peak 2914 # SUP 5.45 Upper HA ILE 89 - HN ALA 91 3.77 13 0.27 0.44 ++++ +++++ * +++ # peak 2960 # SUP 2.49 HD1 TRP 87 - HA ILE 89 # SUP 1.06 Upper QG2 ILE 89 - HB THR 94 3.19 6 0.13 0.40 * +++ ++ # peak 3022 # SUP 2.00 Upper HB3 PHE 95 - QG2 VAL 107 3.76 13 0.36 0.67 +*++ + ++ ++++ ++ # peak 3039 # SUP 1.74 Upper QD1 LEU 63 - HB3 PHE 95 3.54 15 0.34 0.63 + +++++++ ++++ +*+ # peak 3040 # SUP 0.74 HB3 PHE 95 - QD2 LEU 115 # SUP 0.98 Upper HA LEU 98 - HN ASP- 105 3.77 13 0.35 0.53 + +++ + +*+++++ + # peak 3077 # SUP 3.56 Upper HA LYS+ 102 - HB ILE 103 3.93 14 0.38 0.61 ++ ++ ++++++ *+ ++ # peak 3132 # SUP 4.73 Upper QB LYS+ 106 - QG2 VAL 107 3.45 7 0.21 0.48 ++ * + ++ + # peak 3164 # SUP 4.39 QG2 THR 94 - QB LYS+ 106 # SUP 0.02 HG13 ILE 103 - QB LYS+ 106 # SUP 0.02 Upper QG2 VAL 107 - QB GLU- 114 2.83 10 0.32 0.64 + +++ + +*+ ++ # peak 3180 # SUP 1.74 Upper QG2 VAL 107 - QD1 LEU 115 3.49 20 0.63 0.84 ++++++++*+++++++++++ # peak 3182 # SUP 1.32 Upper HN LEU 115 - HB3 LEU 115 3.10 12 0.30 0.38 + + *+++ + + +++ + # peak 3247 # SUP 7.47 Upper QG1 VAL 107 - HA THR 118 3.33 20 0.42 0.57 +++++*++++++++++++++ # peak 3286 # SUP 1.48 HA THR 118 - HG13 ILE 119 # SUP 4.65 Upper QD PHE 59 - QG2 THR 118 3.32 17 0.44 0.70 + ++++*+++ ++++++++ # peak 3302 # SUP 2.44 Upper HA GLN 116 - QD1 ILE 119 3.13 9 0.33 0.67 + + +++ + ++ * # peak 3323 # SUP 3.96 Upper QD1 ILE 119 - HN HIS 122 3.37 20 0.68 1.01 +++++++++++*++++++++ # peak 3326 # SUP 1.44 HN PHE 59 - QD1 ILE 119 # SUP 0.02 Upper QB ALA 47 - HZ2 TRP 49 3.87 6 0.19 0.43 + +++ * + # peak 119 # SUP 2.03 Upper HH2 TRP 49 - HG2 PRO 52 4.18 8 0.24 0.43 * + ++ + + ++ # peak 120 # SUP 0.75 HH2 TRP 49 - HG2 MET 92 # SUP 0.02 Upper QD PHE 60 - QB ALA 64 3.42 7 0.21 0.52 + + + +*+ + # peak 139 # SUP 1.67 Upper QD PHE 59 - HN LEU 115 4.22 20 0.71 0.83 ++++++*+++++++++++++ # peak 148 # SUP 2.24 Upper QD1 LEU 67 - QD PHE 72 4.16 8 0.28 0.73 + * ++ ++ + + # peak 186 # SUP 1.50 Upper QD PHE 72 - QD2 LEU 73 4.19 7 0.22 0.65 * + + + ++ + # peak 187 # SUP 5.81 Angle PSI ALA 20 109.00 143.00 11 4.92 6.95 + +++ +++ + ++ * Angle PHI GLN 30 286.00 306.00 9 4.41 7.52 ++ + + * ++++ Angle PSI THR 39 117.00 143.00 19 7.45 10.39 ++ *++++++++++++++++ Angle PHI LEU 40 256.00 292.00 18 7.13 11.40 ++ +++++++*+++++ +++ Angle PSI PRO 52 313.00 329.00 13 5.85 11.36 +++*++ ++ +++ ++ Angle PHI PHE 59 280.00 300.00 20 7.89 11.43 +++*++++++++++++++++ Angle PSI VAL 70 114.00 134.00 13 5.97 10.88 + +++++ ++ +*+++ Angle PSI PHE 72 123.00 143.00 7 2.77 8.13 + + + + + + * Angle PHI ALA 91 230.00 276.00 17 18.99 28.66 ++*+++++++ ++ +++++ Angle PSI ALA 91 120.00 154.00 20 31.69 34.95 +++++++++++++*++++++ Angle PHI MET 92 226.00 270.00 20 27.15 38.52 ++++++++++*+++++++++ Angle PSI MET 92 103.00 165.00 7 7.95 27.13 + + +++ +* Angle PSI PRO 93 128.00 154.00 15 6.20 8.57 *+++ ++++ +++ ++++ Angle PSI ASP- 105 136.00 156.00 7 4.11 7.89 + + + *+ + + Angle PHI GLN 116 286.00 306.00 11 4.56 8.54 +++ ++ * + +++ + Angle PSI ALA 120 308.00 328.00 6 4.80 11.26 + *+ + + + 82 violated distance constraints. 16 violated angle constraints. RMSDs for residues 11..124: Average backbone RMSD to mean : 0.99 +/- 0.28 A (0.61..1.53 A) Average heavy atom RMSD to mean : 1.33 +/- 0.23 A (0.98..1.81 A)