Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 26.45 72 64.7 0.74 11 19.3 0.32 11 206.4 10.95 2 28.13 71 64.7 0.73 18 22.2 0.31 14 233.0 11.66 3 28.59 79 70.4 0.83 20 20.7 0.33 10 192.1 11.19 4 28.97 72 67.8 0.86 15 19.9 0.32 11 215.7 11.67 5 28.99 79 67.9 0.77 16 19.3 0.30 16 253.9 10.44 6 29.03 72 67.7 1.00 11 19.5 0.32 14 250.4 14.68 7 29.54 72 67.3 0.78 21 20.0 0.34 14 236.8 10.36 8 30.60 78 68.0 0.94 15 20.8 0.32 16 231.0 11.28 9 30.70 85 71.0 0.80 10 22.4 0.29 13 228.4 12.36 10 31.27 83 71.3 0.77 20 23.1 0.33 13 250.5 10.52 11 31.36 73 70.9 0.89 14 22.2 0.30 16 258.4 11.33 12 31.66 91 74.6 0.81 13 22.6 0.31 9 205.9 10.15 13 31.77 85 74.6 0.78 14 21.7 0.30 11 193.0 7.69 14 31.82 90 74.4 0.75 17 23.4 0.29 15 217.4 10.35 15 32.19 87 73.0 1.00 16 20.0 0.34 12 198.5 12.36 16 32.66 81 71.5 0.78 23 22.9 0.39 19 261.6 11.76 17 33.00 88 73.9 1.09 20 21.8 0.31 12 216.9 10.52 18 33.01 78 73.3 0.80 21 25.3 0.42 16 272.2 10.11 19 33.24 77 71.1 1.42 15 22.0 0.33 16 216.3 12.54 20 33.27 81 71.2 1.23 19 23.9 0.36 13 225.0 10.62 Ave 30.81 80 70.5 0.89 16 21.7 0.33 14 228.2 11.13 +/- 1.91 6 3.0 0.18 4 1.6 0.03 2 23.1 1.33 Min 26.45 71 64.7 0.73 10 19.3 0.29 9 192.1 7.69 Max 33.27 91 74.6 1.42 23 25.3 0.42 19 272.2 14.68 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 103 - HN LEU 104 4.21 11 0.31 0.46 + + + ++ +++ +* + # peak 535 # SUP 6.64 Upper HN LYS+ 111 - HN LYS+ 112 3.88 20 0.43 0.51 ++++++++++++++*+++++ # peak 556 # SUP 5.44 Upper HN LYS+ 121 - QD1 LEU 123 3.95 16 0.33 0.44 +++++*+ + +++ +++++ # peak 612 # SUP 2.21 Upper HG3 GLN 116 - HN SER 117 3.94 19 0.41 0.49 +++++++++++++++*+++ # peak 617 # SUP 5.00 HG2 GLN 116 - HN SER 117 # SUP 5.33 Upper HN LEU 115 - HB2 GLN 116 4.06 20 0.54 0.67 +++++++++++++++++++* # peak 628 # SUP 5.24 Upper HN ILE 103 - HG13 ILE 103 3.75 14 0.35 0.48 ++ +++ ++*+ +++++ # peak 635 # SUP 6.22 Upper HN LYS+ 112 - HG3 LYS+ 112 3.23 11 0.26 0.57 + + ++++++*++ # peak 682 # SUP 5.99 Upper QG1 VAL 107 - HN GLU- 114 4.54 8 0.23 0.63 + + + + + *++ # peak 694 # SUP 1.09 HD3 LYS+ 112 - HN GLU- 114 # SUP 1.56 Upper HN LEU 98 - HG12 ILE 103 3.83 7 0.23 0.63 + + +++* + # peak 708 # SUP 2.17 HB VAL 41 - HN LEU 98 # SUP 2.30 HN LEU 98 - HB3 ASP- 105 # SUP 1.08 Upper HB3 MET 96 - HN PHE 97 4.13 17 0.36 0.47 +*+++++ +++ +++++++ # peak 717 # SUP 6.07 Upper QD1 LEU 63 - HN MET 96 4.36 10 0.31 0.70 + +++ ++* ++ + # peak 725 # SUP 0.89 QD2 LEU 63 - HN MET 96 # SUP 0.70 HN MET 96 - QD2 LEU 115 # SUP 0.38 HN MET 96 - QD2 LEU 98 # SUP 0.02 Upper QD1 ILE 89 - HN MET 96 4.23 10 0.33 0.52 +++ + +* ++++ # peak 726 # SUP 0.75 Upper HN GLN 90 - HB3 GLN 90 3.40 12 0.24 0.47 + ++++ +*+++ ++ # peak 758 # SUP 5.59 Upper QD2 LEU 73 - HN LYS+ 74 3.61 15 0.43 0.79 +++ +++ +++++++ *+ # peak 837 # SUP 5.62 Upper HG LEU 63 - HN ALA 64 4.41 11 0.31 0.58 +* + + + +++++ + # peak 896 # SUP 6.88 Upper HN ILE 56 - QG1 ILE 56 3.77 19 0.36 0.50 +++++ +++++++++*++++ # peak 937 # SUP 5.17 Upper HN ARG+ 54 - HB2 ARG+ 54 3.13 12 0.24 0.41 ++ + +*+++ + +++ # peak 944 # SUP 6.55 Upper HN CYS 50 - HN CYS 53 4.54 18 0.38 0.45 +++++++ ++++ +++++*+ # peak 973 # SUP 0.75 Upper HN ASP- 44 - HB2 LYS+ 74 4.45 16 0.39 0.84 ++++++ *+ ++++ ++++ # peak 1006 # SUP 1.22 HN ASP- 44 - HD3 LYS+ 74 # SUP 1.40 Upper QG1 VAL 43 - HN ASP- 44 4.05 14 0.31 0.44 +++++ * +++++++ + # peak 1008 # SUP 4.17 Upper HG LEU 40 - HN VAL 41 3.49 7 0.20 0.73 + *+ + +++ # peak 1027 # SUP 3.99 HN VAL 41 - HG LEU 73 # SUP 0.64 Upper HN GLU- 29 - HB2 GLU- 29 3.07 6 0.13 0.46 + ++ + *+ # peak 1084 # SUP 5.80 Upper HN TRP 27 - QG2 VAL 75 4.28 18 0.38 0.55 +++ ++ +++++++++++*+ # peak 1137 # SUP 0.75 Upper HN CYS 21 - QD2 LEU 73 4.23 13 0.32 0.45 +++ + ++ +*++++ + # peak 1169 # SUP 1.44 QD1 ILE 19 - HN CYS 21 # SUP 0.90 QG2 VAL 18 - HN CYS 21 # SUP 0.16 Upper HN GLN 17 - HN VAL 18 4.06 20 0.35 0.42 +*++++++++++++++++++ # peak 1195 # SUP 5.64 Upper QD1 LEU 73 - HN LYS+ 74 4.37 12 0.35 0.59 + ++ +++++* ++ + # peak 1242 # SUP 5.26 Upper HB3 PHE 59 - HN PHE 60 3.51 9 0.20 0.40 ++ +++++ + * # peak 1275 # SUP 3.97 Upper HA PHE 59 - HN PHE 60 2.93 20 0.58 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 3.12 6 0.20 0.65 *+ + + + + # peak 1294 # SUP 5.77 Upper HA THR 23 - HN LEU 80 3.84 9 0.27 0.59 * + +++ + + ++ # peak 1304 # SUP 1.23 HA ASP- 78 - HN LEU 80 # SUP 2.81 HN ALA 34 - HA VAL 41 # SUP 0.75 Upper HB ILE 19 - QD1 ILE 19 2.66 20 0.45 0.53 ++++++++++*+++++++++ # peak 94 # SUP 3.96 Upper HA VAL 24 - QG1 VAL 24 2.83 8 0.14 0.38 + + *++++ + # peak 137 # SUP 3.40 Upper HB2 GLU- 25 - HG3 GLU- 25 2.47 19 0.31 0.34 +++++++*++++++ +++++ # peak 161 # SUP 3.89 Upper HA THR 26 - HB THR 26 2.40 20 0.53 0.59 ++++*+++++++++++++++ # peak 168 # SUP 3.12 Upper HA GLU- 29 - HB2 GLU- 29 2.62 13 0.28 0.40 ++ +++ + +++*+ ++ # peak 193 # SUP 5.11 Upper HB2 GLU- 29 - HG2 GLU- 29 2.40 13 0.41 0.66 + +++ +++++++ *+ # peak 205 # SUP 4.20 Upper HA LEU 31 - HG LEU 31 3.25 8 0.24 0.37 + ++ + *+ + + # peak 227 # SUP 5.97 Upper HA LYS+ 38 - HG3 LYS+ 38 3.20 6 0.17 0.34 ++ * + + + # peak 351 # SUP 6.44 Upper HA LYS+ 74 - HG3 LYS+ 74 2.93 19 0.51 0.76 +++++++++++++++*++ + # peak 855 # SUP 5.57 HA LYS+ 74 - HB VAL 75 # SUP 5.15 Upper HA LYS+ 74 - HD2 LYS+ 74 2.92 7 0.21 0.55 + + + + + +* # peak 856 # SUP 5.57 Upper HA LYS+ 74 - QE LYS+ 74 2.71 11 0.36 0.89 ++ + + + *++ + + + # peak 857 # SUP 4.93 Upper HB2 LYS+ 74 - HG2 LYS+ 74 2.75 8 0.25 0.31 + + + * + + + + # peak 865 # SUP 5.85 Upper HB2 LYS+ 74 - HD2 LYS+ 74 2.40 11 0.32 0.80 ++ + + * +++ + + + # peak 877 # SUP 5.27 Upper HB2 GLU- 100 - HG2 GLU- 100 2.60 20 0.43 0.45 *+++++++++++++++++++ # peak 1201 # SUP 3.25 Upper HA LEU 115 - QD1 LEU 115 3.71 10 0.26 0.37 + + +* ++++ ++ # peak 1460 # SUP 6.27 HA GLU- 114 - QD1 LEU 115 # SUP 4.33 Upper HB2 GLN 116 - HG2 GLN 116 2.47 7 0.26 0.36 +++ *+ + + # peak 1489 # SUP 5.50 Upper HA ILE 119 - QD1 ILE 119 3.15 17 0.50 0.67 +++++++++++ ++++ *+ # peak 1502 # SUP 5.83 Upper QG2 ILE 119 - HG12 ILE 119 2.88 15 0.32 0.36 +++ *++++ + ++++ ++ # peak 1517 # SUP 6.14 Upper HA LEU 123 - HG LEU 123 3.37 13 0.34 0.82 +++++++*+ + + + + # peak 1579 # SUP 5.42 Upper HB3 LEU 123 - QD1 LEU 123 2.62 17 0.38 0.54 +++++++ ++ +++ ++++* # peak 1602 # SUP 5.82 Upper HB2 GLU- 29 - HG3 GLU- 29 2.40 6 0.24 0.65 + +* + ++ # peak 2178 # SUP 4.76 Upper HB3 LEU 40 - QG1 VAL 41 2.76 19 0.52 0.80 +++++++++++++++ *+++ # peak 2314 # SUP 3.81 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 2.77 7 0.20 0.50 + + +++ * + # peak 2315 # SUP 0.99 Upper QG1 VAL 18 - HN LYS+ 74 3.38 9 0.26 0.54 + + ++ ++ + * + # peak 2319 # SUP 0.99 Upper HB3 TRP 27 - HN ASN 28 3.60 20 0.37 0.55 ++++++++++*+++++++++ # peak 2431 # SUP 5.76 Upper HA ASN 28 - HN GLN 30 3.80 6 0.26 0.41 +++ + +* # peak 2433 # SUP 4.78 Upper HA GLU- 29 - HN GLN 30 3.03 20 0.55 0.57 ++++*+++++++++++++++ # peak 2441 # SUP 6.02 Upper HG3 GLN 30 - HE21 GLN 30 3.60 7 0.20 0.56 + ++ *+++ # peak 2452 # SUP 3.65 Upper QG2 ILE 56 - QD1 ILE 56 2.64 20 0.63 0.63 +++++*++++++++++++++ # peak 2492 # SUP 3.92 Upper HG LEU 40 - QG2 VAL 70 3.30 6 0.14 0.48 + + * +++ # peak 2556 # SUP 4.01 Upper HB2 TRP 49 - HD1 TRP 49 3.34 20 0.58 0.59 +*++++++++++++++++++ # peak 2622 # SUP 3.75 Upper QB ALA 47 - QB CYS 50 3.42 18 0.42 0.52 ++++++++ +++++++++* # peak 2627 # SUP 4.18 Upper QD1 ILE 56 - HN PHE 59 3.31 20 0.68 1.00 ++++++++++++++*+++++ # peak 2693 # SUP 0.88 Upper HB3 PHE 59 - HB3 ASP- 62 3.75 6 0.21 0.79 ++ *+ + + # peak 2719 # SUP 0.75 HB3 PHE 59 - QE LYS+ 112 # SUP 0.02 HB3 PHE 59 - HB VAL 107 # SUP 0.23 Upper QB ALA 84 - HA SER 85 3.14 20 0.54 0.62 +++*++++++++++++++++ # peak 2747 # SUP 2.33 QB ALA 84 - HA ASP- 86 # SUP 0.57 Upper HN ASP- 62 - HB2 LEU 63 4.03 9 0.30 0.44 +++ + +++ *+ # peak 2771 # SUP 4.54 Upper QG1 VAL 70 - HZ PHE 72 3.65 6 0.18 0.43 + * ++ + + # peak 2864 # SUP 2.00 QG1 VAL 70 - QD PHE 72 # SUP 2.22 Upper HN LEU 71 - QD2 LEU 71 3.70 9 0.23 0.66 +++ ++ * +++ # peak 2873 # SUP 6.80 Upper HB2 PHE 72 - QD2 LEU 73 3.52 20 0.53 0.73 ++++*+++++++++++++++ # peak 2878 # SUP 5.57 Upper HN GLN 90 - HB2 GLN 90 3.80 7 0.21 0.37 + + +++ * + # peak 2912 # SUP 5.59 Upper QG2 ILE 89 - QG GLN 90 3.47 14 0.35 0.56 ++ +++++++ +* +++ # peak 2968 # SUP 5.47 Upper HB3 PHE 95 - QG2 VAL 107 3.76 19 0.60 0.86 ++ *++++++++++++++++ # peak 3039 # SUP 1.74 Upper QD1 LEU 63 - HB3 PHE 95 3.54 14 0.40 0.64 ++++ +++ ++*+ ++ + # peak 3040 # SUP 1.45 HB3 PHE 95 - QD2 LEU 115 # SUP 0.94 Upper HB2 MET 96 - HN PHE 97 3.79 6 0.28 0.41 * + ++ + + # peak 3049 # SUP 6.07 Upper HN VAL 41 - QB LEU 98 3.83 6 0.16 0.37 + +* +++ # peak 3083 # SUP 2.09 Upper HN LEU 98 - HG LEU 98 3.59 6 0.19 0.77 ++ * ++ + # peak 3086 # SUP 4.20 Upper HA LYS+ 102 - HB ILE 103 3.93 17 0.38 0.58 ++++++++++*++++ ++ # peak 3132 # SUP 4.72 Upper QG2 VAL 107 - QD1 LEU 115 3.49 20 0.55 1.01 +++++++++++++++++++* # peak 3182 # SUP 1.08 Upper QG2 VAL 107 - HB3 LYS+ 111 3.00 12 0.34 0.74 ++ + ++ +++ + *+ + # peak 3204 # SUP 0.02 HB3 LYS+ 111 - HB3 LYS+ 112 # SUP 3.69 Upper QD PHE 55 - HA LYS+ 112 3.54 20 0.63 0.94 +++++++*++++++++++++ # peak 3213 # SUP 1.32 Upper QG1 VAL 107 - HA THR 118 3.33 20 0.46 0.59 ++++*+++++++++++++++ # peak 3286 # SUP 1.76 HA THR 118 - HG13 ILE 119 # SUP 4.56 Upper QD PHE 59 - QG2 THR 118 3.32 16 0.44 0.66 ++ +++++++ +*++ ++ + # peak 3302 # SUP 2.27 Upper QD1 ILE 119 - HN HIS 122 3.37 19 0.57 0.77 +++++++++++*+++++++ # peak 3326 # SUP 1.20 HN PHE 59 - QD1 ILE 119 # SUP 0.02 Upper QD PHE 45 - HB2 MET 96 4.35 8 0.29 0.41 + + + + * ++ + # peak 96 # SUP 2.00 QD PHE 45 - HB3 ASP- 76 # SUP 1.00 Upper QB ALA 47 - HZ2 TRP 49 3.80 16 0.36 0.49 ++++ +++*+ ++++ ++ + # peak 119 # SUP 2.14 Upper QD PHE 97 - QG1 VAL 107 3.44 20 0.54 0.70 ++++++++++++++++++*+ # peak 144 # SUP 0.99 QD PHE 97 - HG13 ILE 119 # SUP 0.24 Upper QD PHE 59 - HN LEU 115 4.15 19 0.63 0.86 ++++++++++++++*+++ + # peak 148 # SUP 2.23 Upper QD PHE 72 - QD2 LEU 73 4.12 14 0.32 0.58 *+ + +++++++ ++ ++ # peak 187 # SUP 5.80 Angle PHI GLN 30 286.00 306.00 12 5.92 10.52 +++++ ++*+ +++ Angle PSI THR 39 117.00 143.00 20 8.88 11.76 +++++++++++++++*++++ Angle PHI LEU 40 256.00 292.00 20 7.90 10.52 ++++++++++++++++*+++ Angle PSI CYS 53 308.00 328.00 20 8.07 14.68 +++++*++++++++++++++ Angle PHI ARG+ 54 282.00 302.00 8 5.52 10.80 ++ +*+++ + Angle PHI PHE 59 280.00 300.00 19 9.45 12.54 ++++++++++++ +++++*+ Angle PSI PHE 59 313.00 333.00 6 4.01 7.61 + *+ + ++ Angle PSI VAL 70 114.00 134.00 10 5.48 10.15 ++ + + * ++++ + Angle PSI PHE 97 118.00 138.00 12 5.68 11.43 + +++*++++ ++ + Angle PSI ASP- 105 136.00 156.00 16 6.38 10.32 +++++ +++++ +++++ * Angle PSI VAL 107 121.00 145.00 10 4.83 12.36 ++ ++* + ++ ++ Angle PSI LYS+ 111 112.00 174.00 14 6.22 11.78 + +++ +* ++++ ++++ Angle PSI ASP- 113 312.00 332.00 11 5.44 12.36 ++ + +++ + +* ++ Angle PSI ALA 120 308.00 328.00 10 5.61 10.37 + + +++++ ++ * 88 violated distance constraints. 14 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 0.57 +/- 0.10 A (0.40..0.76 A) Average heavy atom RMSD to mean : 1.03 +/- 0.11 A (0.80..1.23 A)