Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 27.52 60 62.4 0.79 13 19.2 0.39 10 231.3 19.21 2 28.13 71 66.0 0.79 12 22.2 0.43 13 239.5 19.17 3 28.34 69 63.6 0.79 12 21.0 0.37 13 231.2 17.41 4 28.88 63 64.8 1.06 9 20.1 0.35 10 220.7 18.20 5 29.02 75 66.5 1.09 12 20.4 0.35 13 208.2 16.08 6 29.12 70 64.6 0.81 14 23.1 0.36 13 230.8 16.83 7 29.39 78 66.0 0.97 15 21.2 0.45 14 238.4 18.44 8 29.63 70 67.1 0.82 11 20.5 0.35 13 260.7 20.63 9 29.98 74 65.8 0.85 15 19.9 0.34 12 234.9 18.01 10 30.00 72 66.8 0.92 11 21.1 0.32 19 269.2 17.43 11 30.08 70 66.8 0.82 17 20.4 0.36 12 222.7 21.99 12 30.08 70 65.3 0.77 20 23.8 0.40 10 219.2 18.57 13 30.81 70 65.9 0.87 15 20.8 0.40 13 247.6 21.92 14 30.91 77 69.1 0.97 11 21.0 0.34 15 247.5 17.50 15 31.00 75 68.5 0.81 15 23.3 0.43 9 222.1 17.92 16 31.12 63 64.2 1.03 21 22.1 0.39 10 212.2 21.21 17 31.76 74 67.5 0.83 19 25.0 0.53 19 240.2 14.32 18 32.20 78 69.1 0.94 21 22.6 0.39 13 228.3 22.52 19 32.44 82 72.2 0.95 19 23.7 0.37 10 213.9 19.44 20 32.60 72 70.3 0.94 15 22.4 0.33 16 252.6 20.74 Ave 30.15 72 66.6 0.89 15 21.7 0.38 13 233.6 18.88 +/- 1.41 5 2.3 0.10 4 1.5 0.05 3 15.8 2.08 Min 27.52 60 62.4 0.77 9 19.2 0.32 9 208.2 14.32 Max 32.60 82 72.2 1.09 21 25.0 0.53 19 269.2 22.52 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 HA TRP 87 - HN ILE 89 4.12 8 0.33 0.48 + + ++ + + + * # peak 494 # SUP 0.80 HA ASP- 86 - HN ILE 89 # SUP 0.23 Upper HN LYS+ 121 - QD1 LEU 123 3.99 15 0.36 0.46 ++++++ + *+++++ + + # peak 612 # SUP 2.21 Upper HG3 GLN 116 - HN SER 117 3.98 20 0.48 0.59 ++++++++++++++++*+++ # peak 617 # SUP 5.36 HG2 GLN 116 - HN SER 117 # SUP 5.71 Upper HN LEU 115 - HB2 GLN 116 4.10 20 0.50 0.58 ++++++*+++++++++++++ # peak 628 # SUP 5.24 Upper HN ILE 103 - HG13 ILE 103 3.78 9 0.30 0.49 +++ + ++ + *+ # peak 635 # SUP 6.26 Upper HN LYS+ 112 - HG3 LYS+ 112 3.27 9 0.28 0.60 + + ++* ++ ++ # peak 682 # SUP 6.11 Upper HB VAL 41 - HN LEU 98 3.87 10 0.25 0.56 + + + ++ * ++++ # peak 708 # SUP 2.52 HN LEU 98 - HG12 ILE 103 # SUP 2.20 HN LEU 98 - HB3 ASP- 105 # SUP 1.08 Upper HB3 MET 96 - HN PHE 97 4.17 10 0.27 0.44 +++ + + + + + + * # peak 717 # SUP 6.07 Upper HA ILE 89 - HN ALA 91 3.87 13 0.23 0.40 *++++ + + + ++ +++ # peak 742 # SUP 2.49 Upper QD2 LEU 73 - HN LYS+ 74 3.65 8 0.35 0.94 + ++ ++ *++ # peak 837 # SUP 5.78 Upper HG LEU 71 - HN PHE 72 4.03 6 0.16 0.42 *+ + + + + # peak 849 # SUP 3.51 HG13 ILE 19 - HN PHE 72 # SUP 0.23 Upper HN ILE 56 - QG1 ILE 56 3.81 10 0.31 0.41 + + +++* ++ + + # peak 937 # SUP 5.17 Upper HN CYS 50 - HN CYS 53 4.58 9 0.35 0.84 +++ + + * + ++ # peak 973 # SUP 0.75 Upper HN ASP- 44 - HB2 LYS+ 74 4.49 6 0.19 0.53 *+ ++ + + # peak 1006 # SUP 1.22 HN ASP- 44 - HD3 LYS+ 74 # SUP 1.35 Upper QG2 VAL 41 - HN VAL 43 4.17 6 0.18 0.40 + +++ *+ # peak 1016 # SUP 2.27 HN VAL 43 - QD1 LEU 73 # SUP 0.30 Upper HN CYS 21 - QD2 LEU 73 4.27 19 0.46 0.82 +++++ +++++++++++++* # peak 1169 # SUP 1.73 QD1 ILE 19 - HN CYS 21 # SUP 0.86 Upper HN GLN 17 - HN VAL 18 4.10 20 0.31 0.32 *+++++++++++++++++++ # peak 1195 # SUP 5.65 Upper HB ILE 19 - HN LYS+ 74 4.41 6 0.22 0.47 + + + + + * # peak 1241 # SUP 2.61 Upper HA PHE 59 - HN PHE 60 2.96 20 0.56 0.61 ++++++++++++++++*+++ # peak 1282 # SUP 3.98 HA ILE 56 - HN PHE 60 # SUP 1.75 Upper HG3 LYS+ 33 - HN ALA 34 3.16 11 0.38 0.81 ++ ++ + ++* ++ + # peak 1294 # SUP 5.78 HN LEU 80 - QB ALA 84 # SUP 0.99 Upper HB ILE 19 - QD1 ILE 19 2.66 13 0.35 0.51 ++ ++ ++ +*++ +++ # peak 94 # SUP 3.99 Upper HB2 GLU- 25 - HG3 GLU- 25 2.47 17 0.28 0.33 + +++++++++++++ + +* # peak 161 # SUP 3.86 Upper HA THR 26 - HB THR 26 2.40 20 0.58 0.64 +++++++++++++++*++++ # peak 168 # SUP 3.10 Upper HA GLU- 29 - HB2 GLU- 29 2.62 19 0.38 0.43 ++++++++ +++++*+++++ # peak 193 # SUP 4.84 Upper HA LEU 31 - HG LEU 31 3.25 12 0.27 0.35 +++ + ++ * + + +++ # peak 227 # SUP 5.93 Upper HA LEU 31 - QD1 LEU 31 3.24 12 0.39 0.65 + ++ ++ +*+++++ # peak 228 # SUP 4.82 Upper HA LEU 73 - QD2 LEU 73 2.83 7 0.19 0.59 * + ++ +++ # peak 831 # SUP 5.89 Upper HA LYS+ 74 - HG3 LYS+ 74 2.94 20 0.54 0.69 +++++++++++++++++*++ # peak 855 # SUP 5.57 HA LYS+ 74 - HB VAL 75 # SUP 5.15 Upper HA LYS+ 74 - HD2 LYS+ 74 2.92 7 0.15 0.63 ++ +* + + + # peak 856 # SUP 5.57 Upper HA LYS+ 74 - QE LYS+ 74 2.71 8 0.21 0.53 ++ ++ + + + * # peak 857 # SUP 4.93 Upper HB2 LYS+ 74 - HG2 LYS+ 74 2.75 8 0.27 0.31 ++ ++ + ++* # peak 865 # SUP 5.85 Upper HB2 LYS+ 74 - HD2 LYS+ 74 2.40 12 0.32 0.58 +++++ ++ + +*+ + # peak 877 # SUP 5.27 Upper HB2 GLU- 100 - HG2 GLU- 100 2.60 20 0.43 0.46 +++++++++++++*++++++ # peak 1201 # SUP 3.25 Upper HA LEU 115 - QD1 LEU 115 3.71 14 0.25 0.36 +++ + +++++++++ * # peak 1460 # SUP 6.29 HA GLU- 114 - QD1 LEU 115 # SUP 4.32 Upper HB2 GLN 116 - HG2 GLN 116 2.47 7 0.28 0.42 + ++ +*+ + # peak 1489 # SUP 5.78 Upper HA ILE 119 - QD1 ILE 119 3.15 8 0.30 0.61 + + + + + + +* # peak 1502 # SUP 5.90 Upper QG2 ILE 119 - HG12 ILE 119 2.88 8 0.24 0.36 + + + + + + +* # peak 1517 # SUP 6.06 Upper HA LEU 123 - HG LEU 123 3.38 16 0.31 0.40 *+++++ ++++++++ + + # peak 1579 # SUP 5.34 Upper HB3 LEU 123 - QD1 LEU 123 2.62 20 0.45 0.48 ++++++++++*+++++++++ # peak 1602 # SUP 5.88 Upper HB VAL 42 - HA PHE 72 3.62 7 0.13 0.45 +++ + * + + # peak 2269 # SUP 2.67 Upper HB3 LEU 40 - QG1 VAL 41 2.76 8 0.27 0.61 + ++* + +++ # peak 2314 # SUP 3.80 QG2 VAL 18 - HG2 LYS+ 65 # SUP 0.24 QG2 VAL 18 - HB2 LYS+ 74 # SUP 0.02 Upper HB2 CYS 21 - QD1 LEU 73 3.58 7 0.25 0.55 +++ + *+ + # peak 2353 # SUP 1.50 Upper HB2 CYS 21 - HD2 HIS 22 3.95 13 0.29 0.45 + +++ ++ + + +++*+ # peak 2355 # SUP 3.52 HB2 CYS 21 - HN THR 23 # SUP 2.18 Upper HA VAL 83 - HD1 TRP 87 3.63 6 0.24 0.39 + + + * ++ # peak 2385 # SUP 4.22 Upper HA SER 82 - HN SER 85 3.52 6 0.24 0.43 + * + + + + # peak 2403 # SUP 2.00 Upper HB3 TRP 27 - HN ASN 28 3.60 20 0.42 0.59 ++++++++*+++++++++++ # peak 2431 # SUP 6.07 Upper HA ASN 28 - HN GLN 30 3.80 11 0.29 0.50 + +*++++ ++++ # peak 2433 # SUP 4.68 Upper HB3 ASN 28 - HD22 ASN 28 3.73 20 0.42 0.43 *+++++++++++++++++++ # peak 2435 # SUP 3.83 Upper HA GLU- 29 - HN GLN 30 3.04 20 0.54 0.58 +++*++++++++++++++++ # peak 2441 # SUP 5.75 Upper HE22 GLN 30 - QD2 LEU 31 3.65 8 0.30 0.70 + * + ++ + + + # peak 2477 # SUP 3.20 Upper QG2 ILE 56 - QD1 ILE 56 2.64 20 0.63 0.63 ++++++++++++*+++++++ # peak 2492 # SUP 3.93 Upper QG2 ILE 56 - HA ALA 110 3.20 8 0.28 0.52 + +++* + + + # peak 2494 # SUP 0.75 HA PHE 55 - QG2 ILE 56 # SUP 3.64 Upper HB2 LYS+ 38 - HN THR 39 3.22 6 0.23 0.51 *+ + + + + # peak 2530 # SUP 5.55 Upper QB ALA 91 - HN MET 92 3.10 10 0.22 0.39 + +++++ + + *+ # peak 2542 # SUP 3.55 Upper HA LEU 40 - QD1 LEU 40 3.60 13 0.25 0.39 +++ +++++ +* + ++ # peak 2544 # SUP 4.35 QD1 LEU 40 - HA LYS+ 99 # SUP 1.06 Upper QG2 VAL 42 - HN VAL 43 3.70 6 0.21 0.44 + ++ *+ + # peak 2585 # SUP 5.15 Upper HB2 TRP 49 - HD1 TRP 49 3.34 20 0.49 0.58 *+++++++++++++++++++ # peak 2622 # SUP 3.56 Upper QD1 ILE 56 - HN PHE 59 3.32 20 0.71 1.09 ++++*+++++++++++++++ # peak 2693 # SUP 0.88 Upper QB ALA 57 - HD3 PRO 58 3.05 19 0.41 0.60 + ++++++++++++++*+++ # peak 2713 # SUP 3.30 Upper QB ALA 84 - HA SER 85 3.14 9 0.30 0.43 ++ + + + +* ++ # peak 2747 # SUP 2.33 QB ALA 84 - HA ASP- 86 # SUP 0.55 HB THR 77 - QB ALA 84 # SUP 0.02 Upper HN ASP- 62 - HB2 LEU 63 4.04 10 0.30 0.39 + + +++ *+++ + # peak 2771 # SUP 4.55 Upper QG1 VAL 70 - HZ PHE 72 3.65 6 0.23 0.48 +++ + * + # peak 2864 # SUP 2.00 QG1 VAL 70 - QD PHE 72 # SUP 2.22 Upper HA PHE 72 - HG LEU 73 3.33 16 0.40 0.61 ++++++++ ++*+ ++++ # peak 2877 # SUP 2.51 Upper HB2 PHE 72 - QD2 LEU 73 3.52 19 0.52 0.68 ++++*++++++++++++ ++ # peak 2878 # SUP 0.02 QG1 VAL 43 - HB2 PHE 72 # SUP 0.02 Upper HB3 PHE 72 - QD2 LEU 73 3.40 9 0.23 0.52 + ++ ++ ++ +* # peak 2880 # SUP 5.61 QG2 VAL 18 - HB3 PHE 72 # SUP 0.75 Upper HB VAL 83 - HN ALA 84 3.16 6 0.17 0.62 ++* + + + # peak 2929 # SUP 5.33 Upper HA TRP 87 - HE3 TRP 87 2.97 6 0.29 0.41 + + + + + * # peak 2949 # SUP 3.48 Upper HD1 TRP 87 - QG2 ILE 89 3.44 20 0.59 0.68 ++++++++++++*+++++++ # peak 2965 # SUP 1.12 Upper QG2 ILE 89 - HG2 MET 92 3.48 6 0.27 0.76 + + + + * + # peak 2968 # SUP 0.02 QG2 ILE 89 - QG GLN 90 # SUP 0.02 HB2 GLU- 79 - QG2 ILE 89 # SUP 0.02 Upper QB ALA 84 - QG2 ILE 89 3.27 9 0.26 0.41 ++ ++ + +* ++ # peak 2970 # SUP 2.04 QB ALA 88 - QG2 ILE 89 # SUP 4.31 Upper HD2 PRO 93 - QB ALA 110 3.64 6 0.17 0.37 + ++ * ++ # peak 3020 # SUP 2.31 Upper HB3 PHE 95 - QG2 VAL 107 3.77 17 0.70 0.97 + +++++++++ +*+ ++++ # peak 3039 # SUP 1.74 Upper QD1 LEU 63 - HB3 PHE 95 3.54 10 0.28 0.56 + + +++ *+ +++ # peak 3040 # SUP 0.93 Upper HB2 MET 96 - HN PHE 97 3.79 12 0.34 0.51 + + + +++ +*+++ + # peak 3049 # SUP 6.07 Upper HA LEU 98 - HN ASP- 105 3.77 20 0.47 0.60 +++++++++++++++++++* # peak 3077 # SUP 3.51 Upper HA LYS+ 102 - HB ILE 103 3.93 19 0.34 0.59 ++++++++++++*++ ++++ # peak 3132 # SUP 4.73 Upper QG2 VAL 107 - QB GLU- 114 2.84 17 0.46 0.77 + ++++ ++++*+++++++ # peak 3180 # SUP 1.74 QG2 VAL 107 - HB2 LYS+ 111 # SUP 0.58 Upper QG2 VAL 107 - QD1 LEU 115 3.49 18 0.48 0.97 +++++ *+++++ +++++++ # peak 3182 # SUP 1.22 Upper QD PHE 59 - QG1 VAL 107 3.04 18 0.56 0.84 ++++++++++ *+++++++ # peak 3188 # SUP 0.62 Upper QD PHE 55 - HA LYS+ 112 3.54 18 0.54 0.89 + ++++++++ ++++*++++ # peak 3213 # SUP 1.40 Upper QE PHE 95 - HB2 LEU 115 3.51 13 0.38 0.77 *+++++ +++++ + + # peak 3249 # SUP 1.38 QD PHE 55 - HB2 LEU 115 # SUP 1.28 Upper HN LEU 115 - HG LEU 115 3.67 6 0.20 0.81 *+ + + + + # peak 3254 # SUP 7.52 Upper QG1 VAL 107 - HA THR 118 3.33 20 0.64 0.77 ++++++++++++++*+++++ # peak 3286 # SUP 1.50 HA THR 118 - HG13 ILE 119 # SUP 4.60 Upper QD PHE 59 - HG12 ILE 119 3.35 7 0.20 0.69 + +++ +* + # peak 3319 # SUP 2.93 Upper HN ILE 119 - QD1 ILE 119 3.51 8 0.26 0.38 + + +++* + + # peak 3327 # SUP 6.96 Upper QD PHE 59 - HN LEU 115 4.19 20 0.71 0.98 +++*++++++++++++++++ # peak 148 # SUP 2.23 Upper QD PHE 59 - HA ILE 119 4.01 11 0.37 0.82 ++++ +++++ + * # peak 150 # SUP 1.50 QD PHE 59 - HA THR 118 # SUP 0.80 Upper QD PHE 72 - QD2 LEU 73 4.15 11 0.29 0.55 + +++*+ +++ ++ # peak 187 # SUP 5.22 Upper HA TRP 87 - HD1 TRP 87 4.10 20 0.47 0.50 ++++++++++*+++++++++ # peak 222 # SUP 4.26 Angle PSI ALA 20 113.00 151.00 18 8.58 12.14 +++ +++++++++++ +++* Angle PHI GLN 30 286.00 306.00 7 4.21 8.88 ++ ++ + * + Angle PSI SER 37 344.00 16.00 15 6.24 9.43 +++ + ++++*+++++ + Angle PHI CYS 53 285.00 305.00 6 2.99 8.58 * ++ + + + Angle PSI ARG+ 54 313.00 333.00 8 3.98 8.79 +++ + ++* + Angle PSI LEU 67 82.00 150.00 8 4.38 10.27 + + ++* + + + Angle PSI LYS+ 74 113.00 139.00 9 4.38 8.97 *+ + +++ + ++ Angle PSI SER 85 313.00 333.00 16 5.79 7.89 +++ +++ + *+++ +++++ Angle PHI ILE 89 251.00 289.00 6 4.95 9.28 + + + * + + Angle PHI ALA 91 215.00 281.00 14 7.58 11.90 ++++++* + + ++ +++ Angle PSI ALA 91 131.00 161.00 20 18.45 22.52 +++++++++++++++++*++ Angle PHI MET 92 230.00 272.00 20 17.94 21.92 ++++++++++++*+++++++ Angle PSI MET 92 101.00 153.00 8 7.72 21.99 + ++* + ++ + Angle PSI PRO 93 115.00 149.00 13 5.40 9.84 ++++++ + + +* +++ Angle PSI ALA 120 308.00 328.00 11 5.04 7.76 ++++++ +* + + + 89 violated distance constraints. 15 violated angle constraints. RMSDs for residues 11..124: Average backbone RMSD to mean : 1.06 +/- 0.29 A (0.65..1.50 A) Average heavy atom RMSD to mean : 1.37 +/- 0.25 A (0.98..1.78 A)