Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 27.55 70 59.1 0.74 15 19.6 0.35 14 268.5 32.48 2 30.16 61 60.9 0.66 20 22.5 0.34 14 301.8 36.60 3 30.17 70 63.4 0.84 16 21.6 0.31 12 280.7 33.47 4 31.43 67 62.2 0.85 18 21.7 0.33 10 288.8 34.73 5 31.53 72 64.0 0.83 15 22.8 0.34 9 259.7 35.13 6 32.96 77 69.2 0.91 17 22.4 0.39 11 307.0 32.98 7 33.15 75 66.7 0.79 16 24.6 0.33 13 302.1 32.08 8 33.28 81 67.0 0.75 19 24.9 0.31 10 300.9 34.42 9 33.46 75 67.2 0.95 18 23.6 0.44 15 290.6 34.73 10 33.51 67 65.7 0.97 17 22.7 0.33 14 317.3 33.07 11 33.96 81 67.4 0.97 20 22.8 0.33 13 285.9 31.08 12 34.05 82 69.9 0.92 19 21.2 0.35 12 282.0 33.80 13 34.39 74 64.4 1.32 18 21.5 0.31 15 291.0 34.46 14 34.68 75 66.7 0.88 19 23.6 0.35 14 291.6 38.75 15 34.69 87 71.9 1.00 14 21.3 0.35 15 296.0 32.11 16 34.71 64 66.6 1.64 18 22.7 0.39 13 301.2 34.33 17 35.00 72 66.8 1.54 14 21.7 0.48 17 298.0 35.37 18 35.01 79 72.8 0.79 17 23.6 0.36 16 303.6 33.52 19 35.33 77 71.0 1.22 7 22.3 0.31 17 322.8 35.94 20 35.62 76 71.0 0.79 19 26.9 0.35 11 281.9 34.32 Ave 33.23 74 66.7 0.97 17 22.7 0.35 13 293.6 34.17 +/- 2.03 6 3.6 0.26 3 1.5 0.04 2 14.6 1.70 Min 27.55 61 59.1 0.66 7 19.6 0.31 9 259.7 31.08 Max 35.62 87 72.8 1.64 20 26.9 0.48 17 322.8 38.75 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 PRO 68 - HN VAL 70 4.10 7 0.22 0.76 ++ + + * + + # peak 430 # SUP 0.75 Upper HN LYS+ 99 - HN LYS+ 102 3.33 7 0.16 0.56 * + + ++++ # peak 523 # SUP 0.80 Upper HN LYS+ 111 - HN LYS+ 112 3.92 18 0.37 0.50 +++++++++++++++ +*+ # peak 556 # SUP 5.34 Upper HN LEU 123 - HG LEU 123 3.39 11 0.31 0.73 +++ ++ ++ + ++* # peak 596 # SUP 5.82 Upper HN LEU 123 - HB2 LEU 123 2.92 9 0.19 0.42 +++ *+ ++ + + # peak 597 # SUP 6.16 HB2 LYS+ 121 - HN LEU 123 # SUP 3.03 Upper HN LYS+ 121 - QD1 LEU 123 3.99 7 0.25 0.44 + + + ++ + * # peak 612 # SUP 2.20 HN LYS+ 121 - QD2 LEU 123 # SUP 0.99 Upper HG3 GLN 116 - HN SER 117 3.99 19 0.38 0.47 +++++++++ +++++++*++ # peak 617 # SUP 5.36 HG2 GLN 116 - HN SER 117 # SUP 5.71 Upper HN LEU 115 - HB2 GLN 116 4.10 20 0.51 0.60 ++++++++++++++*+++++ # peak 628 # SUP 5.24 Upper HN ILE 103 - HG13 ILE 103 3.79 10 0.35 0.53 + + ++ ++*++ + # peak 635 # SUP 6.10 Upper QG1 VAL 107 - HN VAL 108 3.34 8 0.34 1.01 ++ + +++ *+ # peak 658 # SUP 4.10 Upper HB VAL 41 - HN LEU 98 3.88 8 0.16 0.48 + +* +++++ # peak 708 # SUP 5.42 HN LEU 98 - HG12 ILE 103 # SUP 2.05 Upper HB3 MET 96 - HN PHE 97 4.17 9 0.25 0.40 ++++ + + * + + # peak 717 # SUP 6.07 Upper HN GLN 90 - HB3 GLN 90 3.44 9 0.19 0.41 +*++ +++ ++ # peak 758 # SUP 5.59 Upper HB3 LYS+ 74 - HN VAL 75 4.21 6 0.27 0.33 + + * ++ + # peak 830 # SUP 4.62 HG LEU 73 - HN VAL 75 # SUP 0.98 Upper HG LEU 71 - HN PHE 72 4.04 11 0.31 0.63 + +* + +++ + + ++ # peak 849 # SUP 4.13 QG2 THR 39 - HN PHE 72 # SUP 0.25 Upper HG LEU 63 - HN ALA 64 4.46 10 0.28 0.59 ++ + + + ++ + + * # peak 896 # SUP 6.83 Upper HN LEU 63 - HG LEU 63 3.17 8 0.23 0.83 ++ ++ + + *+ # peak 906 # SUP 7.61 Upper HN ILE 56 - QG1 ILE 56 3.81 12 0.31 0.42 ++ ++ ++++ ++ *+ # peak 937 # SUP 5.17 Upper HN CYS 50 - HN CYS 53 4.58 11 0.33 0.85 +++*+ ++ + +++ # peak 973 # SUP 0.75 Upper HG LEU 40 - HN VAL 41 3.53 6 0.18 0.76 + + + ++ * # peak 1027 # SUP 3.78 Upper HN GLU- 29 - HB2 GLU- 29 3.10 7 0.14 0.43 + * + + ++ + # peak 1084 # SUP 5.81 Upper HN TRP 27 - QG2 VAL 75 4.32 9 0.29 0.49 + + + *+++ ++ # peak 1137 # SUP 0.91 Upper QD1 ILE 19 - HN CYS 21 4.28 7 0.34 0.84 * + ++ ++ + # peak 1169 # SUP 0.86 HN CYS 21 - QD2 LEU 73 # SUP 1.14 QG2 VAL 18 - HN CYS 21 # SUP 0.18 Upper HN GLN 17 - HN VAL 18 4.10 10 0.30 0.33 + ++++* +++ + # peak 1195 # SUP 5.67 Upper QB ALA 64 - HN PHE 72 4.42 6 0.20 0.55 + + + + * + # peak 1240 # SUP 2.57 Upper QD1 LEU 73 - HN LYS+ 74 4.41 19 0.46 0.62 +++++++++ +++++++*++ # peak 1242 # SUP 4.80 Upper HA PHE 59 - HN PHE 60 2.97 20 0.56 0.60 ++++++++++++*+++++++ # 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 3.16 6 0.21 0.70 + + * + + + # peak 1294 # SUP 5.73 Upper HB ILE 19 - QD1 ILE 19 2.65 18 0.47 0.55 ++ +++++++++* ++++++ # peak 94 # SUP 3.79 Upper HA VAL 24 - QG1 VAL 24 2.83 15 0.26 0.39 +++++++++ *+++ + + # peak 137 # SUP 3.41 Upper HB2 GLU- 25 - HG3 GLU- 25 2.47 18 0.30 0.34 +++++++ ++*++++++ ++ # peak 161 # SUP 3.74 Upper HA GLU- 29 - HB2 GLU- 29 2.61 13 0.29 0.43 + +++ *+ + ++++++ # peak 193 # SUP 5.15 Upper HB2 GLU- 29 - HG2 GLU- 29 2.40 12 0.38 0.66 + ++* ++ ++++++ # peak 205 # SUP 4.21 Upper HA LEU 31 - HG LEU 31 3.24 13 0.24 0.40 +*+ + +++ ++++++ # peak 227 # SUP 5.96 Upper HA LEU 31 - QD2 LEU 31 2.78 7 0.21 0.79 + + * +++ + # peak 229 # SUP 5.72 Upper HA ARG+ 54 - HB2 ARG+ 54 2.57 8 0.25 0.33 + +++++ * + # peak 539 # SUP 4.92 Upper HA LEU 73 - QD2 LEU 73 2.82 6 0.16 0.58 ++ + + * + # peak 831 # SUP 5.68 Upper HA LYS+ 74 - HD2 LYS+ 74 2.91 6 0.13 0.42 ++ +*+ + # peak 856 # SUP 5.57 Upper HA LYS+ 74 - QE LYS+ 74 2.70 12 0.28 0.60 ++ ++ +*++ ++++ # peak 857 # SUP 4.93 Upper HB2 LYS+ 74 - HD2 LYS+ 74 2.40 13 0.35 0.94 +++ ++ +*++ ++++ # 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 LYS+ 106 - HG2 LYS+ 106 3.76 6 0.12 0.35 ++ * + ++ # peak 1309 # SUP 5.04 Upper HA LEU 115 - QD1 LEU 115 3.70 13 0.25 0.36 + +++ ++ ++ +*+ ++ # peak 1460 # SUP 6.21 HA GLU- 114 - QD1 LEU 115 # SUP 4.37 Upper HB2 GLN 116 - HG2 GLN 116 2.46 9 0.27 0.59 + ++ + *+ + ++ # peak 1489 # SUP 5.78 Upper HA ILE 119 - QD1 ILE 119 3.15 12 0.33 0.67 + ++++ ++* ++ + + # peak 1502 # SUP 5.81 Upper HA LEU 123 - QD1 LEU 123 2.73 6 0.20 0.75 + + +* + + # peak 1580 # SUP 0.02 QG1 VAL 70 - HA LEU 123 # SUP 0.02 Upper HB2 LEU 123 - QD1 LEU 123 2.67 8 0.29 0.53 ++ + ++ ++* # peak 1601 # SUP 5.94 Upper HB3 LEU 123 - QD1 LEU 123 2.61 9 0.21 0.56 *+ + ++ ++ ++ # peak 1602 # SUP 5.78 Upper HB2 GLU- 29 - HG3 GLU- 29 2.40 7 0.24 0.66 + + + + ++ * # peak 2178 # SUP 4.75 Upper HA ASN 28 - HG LEU 31 3.61 7 0.18 0.60 + + + +*+ + # peak 2292 # SUP 3.00 Upper HB3 LEU 40 - QG1 VAL 41 2.76 14 0.37 0.54 + ++ + + ++* ++++++ # peak 2314 # SUP 3.82 QG2 VAL 18 - HB2 LYS+ 74 # SUP 0.02 QG2 VAL 18 - HG2 LYS+ 65 # SUP 0.24 Upper QG2 VAL 18 - HA ALA 61 2.76 8 0.24 0.44 +++ ++*+ + # peak 2315 # SUP 0.99 Upper HB3 TRP 27 - HN ASN 28 3.59 18 0.35 0.42 ++ ++*+++ ++++++++++ # peak 2431 # SUP 6.06 Upper HA GLU- 29 - HN GLN 30 3.03 20 0.53 0.55 +++++++++++++++++++* # peak 2441 # SUP 5.99 Upper HG3 GLN 30 - HE21 GLN 30 3.59 6 0.15 0.51 ++ + + + * # peak 2452 # SUP 3.53 Upper HN GLN 30 - HG3 GLN 30 3.45 8 0.25 0.37 + *+ + +++ + # peak 2453 # SUP 6.17 Upper HA LEU 40 - QD1 LEU 40 3.59 14 0.34 0.44 + + +*+ +++++++ ++ # peak 2544 # SUP 4.49 Upper QD2 LEU 40 - QG2 VAL 70 3.08 14 0.33 0.58 + + +++ ++++++* ++ # peak 2558 # SUP 4.47 Upper QG2 VAL 42 - HN VAL 43 3.69 16 0.35 0.49 *+++++ +++++ +++ ++ # peak 2585 # SUP 5.14 Upper HB2 TRP 49 - HD1 TRP 49 3.33 20 0.59 0.60 +++++++++++++++*++++ # peak 2622 # SUP 3.77 Upper QB ALA 47 - QB CYS 50 3.41 15 0.35 0.56 + +*++++ +++ +++ ++ # peak 2627 # SUP 4.16 Upper HB3 PRO 52 - HD3 PRO 93 3.63 17 0.36 0.47 +++ ++ +++++++* ++++ # peak 2632 # SUP 0.75 HB3 PRO 52 - HB3 CYS 53 # SUP 4.41 Upper QD1 ILE 56 - HN PHE 59 3.31 17 0.48 0.64 +++++++++++* + ++++ # peak 2693 # SUP 0.86 Upper QB ALA 57 - HD3 PRO 58 3.04 18 0.36 0.43 +++++++++ +++++++* + # peak 2713 # SUP 3.30 Upper HN ASP- 62 - HB2 LEU 63 4.02 12 0.30 0.39 + +++ ++ + *++ ++ # peak 2771 # SUP 4.55 Upper HA LEU 67 - QD2 LEU 67 2.81 6 0.16 0.65 ++ + * + + # peak 2813 # SUP 2.76 Upper HB VAL 70 - HZ PHE 72 3.59 8 0.30 0.95 + + +*++ + + # peak 2854 # SUP 3.30 Upper QG1 VAL 70 - HZ PHE 72 3.64 8 0.21 0.57 ++++ + * ++ # peak 2864 # SUP 2.02 QG1 VAL 70 - QD PHE 72 # SUP 2.23 Upper HA PHE 72 - HG LEU 73 3.32 8 0.31 0.68 + ++ * +++ + # peak 2877 # SUP 2.51 HB3 LEU 67 - HA PHE 72 # SUP 0.46 Upper HB2 PHE 72 - QD2 LEU 73 3.51 19 0.54 0.66 +*+++++ ++++++++++++ # peak 2878 # SUP 5.57 Upper HG3 GLN 30 - HA LEU 73 3.57 6 0.22 0.39 + * + ++ + # peak 2887 # SUP 0.74 HB2 GLN 30 - HA LEU 73 # SUP 0.75 Upper HA GLU- 79 - HN LEU 80 3.13 9 0.20 0.51 + + + + ++* ++ # peak 2914 # SUP 5.45 Upper HA ILE 89 - HN GLN 90 2.83 13 0.39 0.63 + +*++++++ + ++ + # peak 2958 # SUP 6.45 Upper QG2 ILE 89 - QG GLN 90 3.47 14 0.34 0.48 + +++++++++ + ++ * # peak 2968 # SUP 5.49 QG2 ILE 89 - HG2 MET 92 # SUP 0.24 Upper QG2 ILE 89 - HB THR 94 3.18 12 0.32 0.46 +++++ +*++ + ++ # peak 3022 # SUP 2.00 Upper HN PHE 45 - HB THR 94 4.03 12 0.30 0.41 ++*+++++++ ++ # peak 3027 # SUP 3.30 Upper HB3 PHE 95 - QG2 VAL 107 3.75 19 0.53 0.82 ++++*+++++++++++++ + # peak 3039 # SUP 1.73 Upper QD1 LEU 63 - HB3 PHE 95 3.53 17 0.44 0.73 +++* ++++ ++ +++++++ # peak 3040 # SUP 0.62 HB3 PHE 95 - QD2 LEU 115 # SUP 0.98 Upper HB2 MET 96 - HN PHE 97 3.78 11 0.33 0.57 *++++ ++ ++ + + # peak 3049 # SUP 6.07 Upper HA LEU 98 - HN ASP- 105 3.76 19 0.36 0.50 + +++++++++++++++++* # peak 3077 # SUP 3.56 Upper HA LYS+ 102 - HB ILE 103 3.92 16 0.40 0.61 ++ ++++ ++++++ ++*+ # peak 3132 # SUP 4.72 Upper QG2 VAL 107 - QD1 LEU 115 3.48 20 0.59 0.78 ++++++++++++++++++*+ # peak 3182 # SUP 1.32 Upper QG GLU- 114 - HN LEU 115 3.84 6 0.14 0.48 + + + * + + # peak 3238 # SUP 5.41 Upper QG1 VAL 107 - QG GLU- 114 3.08 9 0.28 0.64 ++ + +++ + *+ # peak 3239 # SUP 0.61 Upper HN LEU 115 - HG LEU 115 3.65 8 0.22 0.85 + + ++ + *++ # peak 3254 # SUP 7.48 Upper QG1 VAL 107 - HA THR 118 3.32 20 0.42 0.52 ++++++++++++++++++*+ # peak 3286 # SUP 1.50 HA THR 118 - HG13 ILE 119 # SUP 4.60 Upper QD PHE 59 - QG2 THR 118 3.31 20 0.64 0.96 +++++++++*++++++++++ # peak 3302 # SUP 2.38 Upper QD PHE 59 - HG12 ILE 119 3.34 11 0.27 0.47 + ++ + ++*++ + + # peak 3319 # SUP 2.81 Upper HN ILE 119 - QD1 ILE 119 3.50 7 0.22 0.35 + * ++ ++ + # peak 3327 # SUP 6.94 Upper HB2 LYS+ 99 - HG3 LYS+ 99 2.72 8 0.13 0.34 ++ *+ + ++ + # peak 3380 # SUP 6.44 Upper QB ALA 47 - HZ2 TRP 49 3.87 16 0.37 0.51 *+ +++++++++++ ++ + # peak 119 # SUP 2.13 Upper QD PHE 60 - QB ALA 64 3.43 6 0.22 0.57 + * + + + + # peak 139 # SUP 1.66 Upper QD PHE 97 - QG1 VAL 107 3.50 15 0.40 0.63 +*++ +++++++ ++ + + # peak 144 # SUP 0.99 QD PHE 97 - HG13 ILE 119 # SUP 0.27 Upper QD PHE 59 - HN LEU 115 4.23 20 0.81 1.64 +++++++++++++++*++++ # peak 148 # SUP 2.24 Upper QD1 LEU 67 - QD PHE 72 4.17 7 0.20 0.63 ++* + + + + # peak 186 # SUP 1.50 Angle PSI THR 39 117.00 143.00 20 10.66 14.08 ++++++++++++++++*+++ Angle PHI LEU 40 256.00 292.00 20 9.82 13.83 +*++++++++++++++++++ Angle PSI SER 48 322.00 342.00 9 4.11 7.71 * + + +++ +++ Angle PSI CYS 53 308.00 328.00 9 4.71 16.71 + +++ +*+++ Angle PHI ARG+ 54 282.00 302.00 6 3.67 9.87 ++ +* ++ Angle PHI PHE 59 280.00 300.00 14 5.70 7.94 ++++ *++++ ++ ++ + Angle PHI ALA 91 230.00 276.00 7 7.55 27.55 + ++ ++ +* Angle PSI ALA 91 120.00 154.00 20 34.10 38.75 +++++++++++++*++++++ Angle PHI MET 92 226.00 270.00 20 32.12 36.54 +*++++++++++++++++++ Angle PSI MET 92 103.00 165.00 15 16.19 22.99 +++++*++++ ++ ++ + Angle PSI PRO 93 128.00 154.00 6 4.85 10.96 ++ ++ +* Angle PHI LYS+ 102 232.00 258.00 6 3.26 8.25 * + ++++ Angle PSI ASP- 105 136.00 156.00 11 4.78 8.38 +++ ++ +*+ + + + Angle PSI LYS+ 111 112.00 174.00 6 3.95 6.79 + + +* ++ Angle PHI GLN 116 286.00 306.00 7 3.46 6.26 + + + + ++ * Angle PSI ALA 120 308.00 328.00 19 8.23 10.58 ++++++++++++++ +*+++ 95 violated distance constraints. 16 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 0.55 +/- 0.09 A (0.43..0.75 A) Average heavy atom RMSD to mean : 0.98 +/- 0.10 A (0.81..1.15 A)