Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 25.50 63 65.0 0.63 14 19.8 0.41 9 218.6 10.92 2 26.53 67 64.6 0.78 9 20.1 0.31 9 197.9 9.56 3 27.29 60 64.8 0.83 16 22.4 0.37 16 203.4 9.53 4 27.33 60 62.9 1.25 14 18.4 0.38 15 189.6 9.85 5 27.77 78 67.0 0.76 14 20.3 0.51 14 194.6 9.29 6 28.67 70 67.5 0.81 14 22.5 0.36 15 230.6 14.06 7 28.76 65 65.9 1.33 10 20.2 0.36 11 227.6 14.11 8 29.67 74 67.2 0.86 20 19.6 0.41 14 225.0 16.04 9 29.78 67 65.0 1.28 15 21.2 0.33 14 221.4 8.51 10 29.94 77 67.3 0.78 18 22.1 0.47 12 200.3 13.02 11 30.05 67 65.9 1.04 17 22.6 0.35 15 214.5 10.81 12 30.12 74 70.2 1.02 15 18.4 0.35 12 193.7 10.64 13 30.77 75 68.9 1.02 14 22.7 0.35 12 211.3 9.44 14 31.04 75 68.2 1.00 18 22.1 0.38 14 198.8 10.92 15 31.69 72 69.3 0.88 20 22.6 0.28 24 295.6 12.07 16 32.05 77 69.7 0.79 25 25.5 0.35 12 242.8 17.72 17 32.22 79 69.9 0.83 29 24.4 0.44 13 219.3 8.76 18 32.58 78 69.6 0.87 26 26.3 0.42 16 231.7 10.67 19 32.74 74 70.7 1.27 17 25.2 0.35 13 219.2 12.62 20 32.82 74 71.5 1.26 17 22.3 0.38 11 201.9 9.34 Ave 29.87 71 67.6 0.96 17 21.9 0.38 14 216.9 11.39 +/- 2.13 6 2.3 0.21 5 2.2 0.05 3 23.1 2.44 Min 25.50 60 62.9 0.63 9 18.4 0.28 9 189.6 8.51 Max 32.82 79 71.5 1.33 29 26.3 0.51 24 295.6 17.72 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 ILE 56 - HN ALA 57 3.10 6 0.34 1.33 + * + + + + # peak 401 # SUP 4.52 Upper HA PRO 68 - HN VAL 70 4.10 10 0.22 0.83 ++ + ++ + *+++ # peak 430 # SUP 1.08 Upper HN LYS+ 111 - HN LYS+ 112 3.92 20 0.41 0.48 +++++++++++++++*++++ # peak 556 # SUP 5.45 Upper HN LYS+ 121 - QD1 LEU 123 3.99 11 0.27 0.42 ++ ++ + +*+ + ++ # peak 612 # SUP 2.21 Upper HG3 GLN 116 - HN SER 117 3.98 12 0.30 0.48 ++++ + + + ++*++ # peak 617 # SUP 5.01 HG2 GLN 116 - HN SER 117 # SUP 5.35 Upper HN LEU 115 - HB2 GLN 116 4.10 20 0.55 0.72 +++++++++*++++++++++ # peak 628 # SUP 5.24 Upper HN ILE 103 - HG13 ILE 103 3.79 13 0.35 0.55 +++ +++ + ++ ++* + # peak 635 # SUP 6.23 Upper HN LYS+ 112 - HG3 LYS+ 112 3.27 6 0.16 0.53 +* ++ ++ # peak 682 # SUP 6.03 Upper HB VAL 41 - HN LEU 98 3.88 8 0.21 0.48 ++ + * + + + + # peak 708 # SUP 4.17 HN LEU 98 - HG12 ILE 103 # SUP 2.16 Upper QD1 ILE 89 - HN MET 96 4.28 19 0.36 0.45 ++ +++++++++++++++*+ # peak 726 # SUP 0.75 Upper HN GLN 90 - HB3 GLN 90 3.43 15 0.29 0.46 + +++*+ ++ ++++ +++ # peak 758 # SUP 5.59 Upper QD2 LEU 73 - HN LYS+ 74 3.65 9 0.35 0.82 +++ ++ * ++ + # peak 837 # SUP 5.75 Upper HG LEU 71 - HN PHE 72 4.03 7 0.19 0.49 + ++ + ++ * # peak 849 # SUP 0.02 HG13 ILE 19 - HN PHE 72 # SUP 0.02 QG2 THR 39 - HN PHE 72 # SUP 0.02 Upper HN LEU 67 - HD2 PRO 68 4.42 8 0.23 0.50 ++ + + * + ++ # peak 872 # SUP 4.00 Upper HG LEU 63 - HN ALA 64 4.45 12 0.36 0.69 +*++ + ++ ++ ++ + # peak 896 # SUP 6.82 Upper HN LEU 63 - HG LEU 63 3.17 9 0.29 0.82 ++ ++*+ + ++ # peak 906 # SUP 7.61 Upper HN ILE 56 - QG1 ILE 56 3.81 9 0.27 0.42 * ++ + + + ++ + # peak 937 # SUP 5.17 Upper HN ARG+ 54 - HB2 ARG+ 54 3.16 7 0.29 0.39 + * + + ++ + # peak 944 # SUP 6.45 Upper HG LEU 40 - HN VAL 41 3.53 9 0.24 0.72 ++ * ++ + +++ # peak 1027 # SUP 3.88 Upper HN CYS 21 - QD2 LEU 73 4.27 17 0.44 0.85 ++++++++++++ +++ + * # peak 1169 # SUP 1.72 QD1 ILE 19 - HN CYS 21 # SUP 0.89 Upper HN GLN 17 - HN VAL 18 4.10 10 0.30 0.32 + ++* + +++ ++ # peak 1195 # SUP 5.68 Upper HN ASP- 44 - QD PHE 60 4.35 6 0.26 0.48 + ++ ++ * # peak 1209 # SUP 0.75 HN ASP- 44 - QE PHE 59 # SUP 0.23 Upper HA PHE 59 - HN PHE 60 2.96 20 0.56 0.67 ++++++++++*+++++++++ # peak 1282 # SUP 3.99 HA ILE 56 - HN PHE 60 # SUP 1.75 Upper HG3 LYS+ 33 - HN ALA 34 3.16 10 0.30 0.61 * + + ++ +++ ++ # peak 1294 # SUP 5.76 Upper HA ILE 19 - QD1 ILE 19 2.78 7 0.24 0.56 + * + ++ + + # peak 89 # SUP 5.04 QG2 VAL 18 - HA ILE 19 # SUP 4.86 Upper HB ILE 19 - QD1 ILE 19 2.66 9 0.24 0.42 + + + *+ + ++ + # peak 94 # SUP 4.30 Upper HA VAL 24 - QG1 VAL 24 2.83 14 0.26 0.38 + +++++ ++++ ++*+ # peak 137 # SUP 3.41 Upper HB2 GLU- 25 - HG3 GLU- 25 2.47 17 0.29 0.35 +++++ +++++ ++* ++++ # peak 161 # SUP 3.89 Upper HA THR 26 - HB THR 26 2.40 20 0.55 0.59 +++*++++++++++++++++ # peak 168 # SUP 3.13 Upper HA GLU- 29 - HB2 GLU- 29 2.61 15 0.33 0.43 ++*+ ++++++++ ++ + # peak 193 # SUP 5.14 Upper HB2 GLU- 29 - HG2 GLU- 29 2.40 14 0.45 0.65 ++++ ++*+ +++ ++ + # peak 205 # SUP 4.22 Upper HA LEU 31 - HG LEU 31 3.24 11 0.27 0.38 + +++++ ++*++ # peak 227 # SUP 5.97 Upper HA LEU 31 - QD1 LEU 31 3.23 6 0.27 0.39 ++ + * + + # peak 228 # SUP 4.82 Upper HA LEU 73 - QD2 LEU 73 2.82 7 0.20 0.59 ++ + + *+ + # peak 831 # SUP 6.20 Upper HA LYS+ 74 - HG3 LYS+ 74 2.93 18 0.38 0.50 ++++++*+++++++++++ # peak 855 # SUP 5.57 HA LYS+ 74 - HB VAL 75 # SUP 5.03 Upper HB2 GLU- 100 - HG2 GLU- 100 2.60 20 0.42 0.46 +++++++++++++*++++++ # peak 1201 # SUP 3.25 Upper HA LEU 115 - QD1 LEU 115 3.71 9 0.22 0.36 ++ + *+ + + + + # peak 1460 # SUP 6.25 HA GLU- 114 - QD1 LEU 115 # SUP 4.35 Upper HA LEU 115 - QD2 LEU 115 2.92 6 0.18 0.65 + + + *+ + # peak 1477 # SUP 7.50 Upper HA ILE 119 - QD1 ILE 119 3.15 11 0.35 0.64 + + + +* ++ ++ ++ # peak 1502 # SUP 5.92 Upper QG2 ILE 119 - HG12 ILE 119 2.88 10 0.27 0.35 + + * ++ ++ + ++ # peak 1517 # SUP 6.18 Upper HA LEU 123 - HG LEU 123 3.37 10 0.25 0.80 + ++ ++++*+ + # peak 1579 # SUP 5.42 Upper HA LEU 123 - QD1 LEU 123 2.73 7 0.25 0.86 +++ * + + + # peak 1580 # SUP 6.05 Upper HB3 LEU 123 - QD1 LEU 123 2.62 14 0.35 0.56 ++ ++ ++++++ +*++ # peak 1602 # SUP 5.83 Upper HN VAL 18 - HB VAL 18 2.81 9 0.22 0.60 + ++++ *+++ # peak 2308 # SUP 4.99 Upper HB3 TRP 27 - HN ASN 28 3.59 11 0.31 0.43 * + ++ ++ +++++ # peak 2431 # SUP 5.75 Upper HA GLU- 29 - HN GLN 30 3.03 20 0.54 0.57 +++++*++++++++++++++ # peak 2441 # SUP 5.93 Upper HG2 GLN 30 - HE21 GLN 30 3.44 6 0.24 0.61 + * + ++ + # peak 2451 # SUP 4.53 Upper HG3 GLN 30 - HE21 GLN 30 3.60 13 0.36 0.56 *++++ + +++++ + + # peak 2452 # SUP 3.71 Upper QG2 ILE 56 - HA ALA 110 3.20 7 0.25 0.52 + + ++ * ++ # peak 2494 # SUP 0.74 HA PHE 55 - QG2 ILE 56 # SUP 3.51 Upper HA LEU 40 - QD1 LEU 40 3.59 7 0.25 0.36 *+ + + ++ + # peak 2544 # SUP 4.34 QD1 LEU 40 - HA LYS+ 99 # SUP 0.97 Upper HG LEU 40 - QG2 VAL 70 3.30 7 0.17 0.45 ++ ++ + *+ # peak 2556 # SUP 4.00 Upper HB2 TRP 49 - HD1 TRP 49 3.33 20 0.55 0.60 ++++++++++++++*+++++ # peak 2622 # SUP 3.79 Upper QB ALA 47 - QB CYS 50 3.42 13 0.32 0.41 +++* ++ ++ + ++++ # peak 2627 # SUP 4.26 Upper QD1 ILE 56 - HN ALA 57 3.65 15 0.45 0.78 +++ ++++ + ++ *++++ # peak 2694 # SUP 0.02 QD1 ILE 56 - HE21 GLN 116 # SUP 0.02 Upper QB ALA 57 - HD3 PRO 58 3.04 11 0.27 0.53 ++ + + *+ ++ +++ # peak 2713 # SUP 3.30 Upper HB3 PHE 59 - HB3 ASP- 62 3.75 7 0.22 0.68 + * + +++ + # peak 2719 # SUP 0.75 HB3 PHE 59 - HB VAL 107 # SUP 0.24 HB3 PHE 59 - QE LYS+ 112 # SUP 0.02 Upper QB ALA 84 - HA SER 85 3.14 20 0.52 0.61 +++++++++++++++*++++ # peak 2747 # SUP 2.33 QB ALA 84 - HA ASP- 86 # SUP 0.57 Upper HN ASP- 62 - HB2 LEU 63 4.03 12 0.30 0.53 + ++ *+++++ ++ + # peak 2771 # SUP 4.54 Upper HA LEU 67 - QD2 LEU 67 2.82 6 0.22 0.65 + + + + *+ # peak 2813 # SUP 2.76 Upper QG1 VAL 70 - HZ PHE 72 3.64 9 0.23 0.45 ++ + +* ++ ++ # peak 2864 # SUP 2.00 QG1 VAL 70 - QD PHE 72 # SUP 2.22 Upper HA PHE 72 - HG LEU 73 3.32 10 0.36 0.73 +++ ++++ ++* # peak 2877 # SUP 2.51 Upper HB2 PHE 72 - QD2 LEU 73 3.52 20 0.53 0.67 ++++++++*+++++++++++ # peak 2878 # SUP 5.58 Upper HN GLN 90 - HB2 GLN 90 3.80 8 0.23 0.37 ++ + + + ++ * # peak 2912 # SUP 5.59 Upper QG2 ILE 89 - QG GLN 90 3.47 12 0.31 0.54 ++ ++ ++ *+ + ++ + # peak 2968 # SUP 5.29 Upper HB3 PHE 95 - QG2 VAL 107 3.76 15 0.49 0.87 ++++ +++ + + ++++* + # peak 3039 # SUP 1.74 Upper QD1 LEU 63 - HB3 PHE 95 3.54 14 0.35 0.70 ++ + +++ +++ ++*++ # peak 3040 # SUP 0.93 Upper HA LYS+ 102 - HB ILE 103 3.92 17 0.37 0.64 ++++++++++ ++* ++++ # peak 3132 # SUP 4.71 Upper QG2 VAL 107 - QD1 LEU 115 3.48 18 0.55 0.88 +++ ++++++ +++*+++++ # peak 3182 # SUP 1.08 Upper QG2 VAL 107 - HB3 LYS+ 111 2.99 12 0.38 0.77 ++++ + + + + *++ + # peak 3204 # SUP 0.02 HB3 LYS+ 111 - HB3 LYS+ 112 # SUP 3.38 Upper QD PHE 55 - HA LYS+ 112 3.54 11 0.34 0.62 +++ ++ + *+ ++ + # peak 3213 # SUP 1.71 Upper QG1 VAL 107 - QG GLU- 114 3.08 7 0.20 0.55 + + + * + ++ # peak 3239 # SUP 1.42 Upper HN LEU 115 - HG LEU 115 3.66 8 0.29 0.84 + + + * +++ + # peak 3254 # SUP 7.60 Upper QE PHE 59 - QD2 LEU 115 2.76 14 0.44 1.18 +++ *+++ ++++ + ++ # peak 3259 # SUP 2.88 HN PHE 59 - QD2 LEU 115 # SUP 0.46 Upper QG1 VAL 107 - HA THR 118 3.32 20 0.56 0.73 +++*++++++++++++++++ # peak 3286 # SUP 1.50 HA THR 118 - HG13 ILE 119 # SUP 4.57 Upper QD PHE 59 - QG2 THR 118 3.31 19 0.47 0.67 ++++*+++ +++++++++++ # peak 3302 # SUP 3.22 Upper QD1 ILE 119 - HN HIS 122 3.37 15 0.42 0.67 ++*++ +++ + + ++++ + # peak 3326 # SUP 1.32 HN PHE 59 - QD1 ILE 119 # SUP 0.02 Upper HN ILE 119 - QD1 ILE 119 3.51 9 0.25 0.48 + * ++ + + +++ # peak 3327 # SUP 6.95 Upper QD PHE 45 - HB2 MET 96 4.31 12 0.31 0.47 + +++++++ +* ++ # peak 96 # SUP 2.00 QD PHE 45 - HB3 ASP- 76 # SUP 1.00 Upper QE PHE 95 - HB VAL 107 4.18 7 0.15 0.48 + * ++ ++ + # peak 128 # SUP 2.86 HB3 ASP- 62 - QE PHE 95 # SUP 0.18 HB3 PHE 45 - QE PHE 95 # SUP 0.24 QE PHE 95 - QE LYS+ 112 # SUP 0.02 Upper QD PHE 97 - QG1 VAL 107 3.42 18 0.46 0.63 ++++*+++++++ ++++++ # peak 144 # SUP 0.99 Upper QD PHE 97 - HB2 LEU 104 3.55 6 0.26 0.45 * + ++ + + # peak 145 # SUP 3.30 Upper QD PHE 59 - HN LEU 115 4.12 20 0.75 1.27 ++++++++++++++++++*+ # peak 148 # SUP 2.19 Upper QD PHE 59 - HA ILE 119 3.94 9 0.33 0.72 ++ + ++ * ++ + # peak 150 # SUP 2.25 QD PHE 59 - HA THR 118 # SUP 1.54 Upper QE PHE 59 - QD1 LEU 115 3.93 13 0.39 0.85 ++ ++ *+ ++ +++++ # peak 166 # SUP 2.96 QE PHE 59 - QB ALA 64 # SUP 1.04 Upper QD PHE 60 - QE PHE 72 3.71 7 0.21 0.69 + + + + +* + # peak 179 # SUP 0.75 HN LYS+ 66 - QE PHE 72 # SUP 0.91 Upper QD1 LEU 67 - QD PHE 72 4.06 7 0.18 0.57 + +*+ ++ + # peak 186 # SUP 1.50 Upper QD PHE 72 - QD2 LEU 73 4.09 10 0.31 0.64 *++ ++++ + ++ # peak 187 # SUP 5.81 Upper HA TRP 49 - HE3 TRP 49 4.24 10 0.23 0.37 +++ + *+ + ++ + # peak 231 # SUP 1.89 HE3 TRP 49 - HA CYS 50 # SUP 1.21 Angle PSI ALA 20 109.00 143.00 17 6.77 10.92 *++++++++ ++ +++++ + Angle PHI GLN 30 286.00 306.00 17 5.46 7.07 +++++++++++ ++++*+ Angle PSI THR 39 117.00 143.00 17 6.98 10.67 + ++++ ++++++ +++*++ Angle PHI LEU 40 256.00 292.00 12 5.83 8.76 ++++ +++ + + ++* Angle PHI THR 46 205.00 237.00 9 4.58 9.44 + + + ++*++ + Angle PSI CYS 53 308.00 328.00 18 8.47 17.72 ++++++++++ +++*++++ Angle PHI ARG+ 54 282.00 302.00 14 7.12 14.08 +++ *+++ ++++ +++ Angle PHI PHE 59 280.00 300.00 10 5.78 12.07 ++ + ++*++ ++ Angle PSI VAL 70 114.00 134.00 6 3.83 10.29 + + +*++ Angle PHI MET 96 214.00 250.00 7 4.29 8.57 ++ ++ + * + Angle PSI ASP- 105 136.00 156.00 13 6.21 9.94 +++++ ++ *+ + ++ + Angle PSI VAL 107 121.00 145.00 10 4.96 9.34 +++ + +++ + +* Angle PSI LYS+ 111 112.00 174.00 9 4.32 10.92 + ++ + + + *+ + Angle PSI ILE 119 310.00 330.00 6 2.99 5.96 + ++* + + Angle PSI ALA 120 308.00 328.00 11 6.18 10.05 + ++ +*+ + + +++ 88 violated distance constraints. 15 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 0.57 +/- 0.13 A (0.42..0.87 A) Average heavy atom RMSD to mean : 1.06 +/- 0.13 A (0.91..1.44 A)