Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 35.89 70 61.9 1.05 12 23.5 0.50 22 404.2 38.30 2 37.23 70 66.1 1.07 15 22.7 0.52 27 424.0 34.20 3 38.05 72 65.2 1.21 12 22.3 0.50 25 424.0 38.58 4 38.22 80 66.5 1.00 17 24.3 0.45 23 425.7 31.41 5 38.67 76 66.2 1.11 14 24.4 0.51 22 426.9 39.32 6 38.73 71 64.9 1.11 17 23.8 0.50 27 456.7 39.47 7 38.75 75 70.0 1.09 13 23.4 0.58 23 421.5 33.82 8 38.85 72 67.3 1.03 16 23.5 0.45 25 434.0 33.00 9 38.94 70 65.1 1.07 16 25.5 0.51 26 429.6 35.83 10 38.94 86 68.6 1.07 17 24.1 0.50 30 436.2 37.58 11 39.33 89 69.5 0.96 15 25.8 0.46 27 403.7 32.07 12 39.35 80 66.4 1.13 17 26.4 0.64 28 453.6 39.22 13 39.48 79 68.6 1.26 18 22.4 0.52 22 428.0 38.28 14 39.58 86 66.9 1.19 14 24.5 0.51 25 440.3 33.75 15 39.80 81 70.0 1.13 12 23.2 0.64 25 427.7 32.86 16 39.85 85 69.6 1.00 14 24.7 0.43 28 439.8 38.29 17 39.93 77 69.3 1.22 13 22.6 0.47 27 435.7 36.42 18 40.01 90 73.1 1.00 11 22.4 0.51 25 404.2 33.84 19 40.07 86 71.0 1.07 11 23.9 0.49 25 417.5 33.59 20 40.34 78 67.8 0.96 16 24.1 0.59 26 434.3 38.75 Ave 39.00 79 67.7 1.09 15 23.9 0.51 25 428.4 35.93 +/- 1.04 6 2.5 0.08 2 1.1 0.06 2 13.9 2.69 Min 35.89 70 61.9 0.96 11 22.3 0.43 22 403.7 31.41 Max 40.34 90 73.1 1.26 18 26.4 0.64 30 456.7 39.47 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 ALA 20 - HN HIS 22 3.89 20 1.02 1.11 ++++*+++++++++++++++ # peak 298 # SUP 1.09 Upper HA GLU- 25 - HN THR 26 3.04 20 0.60 0.61 ++++++++++*+++++++++ # peak 323 # SUP 4.84 Upper HN ILE 56 - HN ALA 57 3.30 20 0.84 1.07 ++++++++*+++++++++++ # peak 403 # SUP 3.64 Upper HA PRO 68 - HN VAL 70 4.28 20 0.47 0.63 +*++++++++++++++++++ # peak 430 # SUP 1.06 Upper HN GLN 90 - HA ALA 91 3.82 19 0.45 0.61 ++++++ +*+++++++++++ # peak 496 # SUP 3.27 Upper HN GLY 101 - HN LYS+ 102 3.58 6 0.21 0.36 ++ ++ * + # peak 531 # SUP 2.76 Upper HG3 GLN 116 - HN SER 117 4.17 6 0.28 0.88 + * ++ + + # peak 617 # SUP 4.65 Upper QD1 ILE 89 - HN MET 96 4.47 15 0.36 0.47 ++ +++++ *+++ ++++ # peak 726 # SUP 0.75 Upper HA LEU 67 - HN ASN 69 4.69 13 0.32 0.49 + +*++++++ + +++ # peak 864 # SUP 2.61 Upper HN LEU 67 - HD2 PRO 68 4.62 18 0.33 0.35 ++++++ +++++++++*++ # peak 872 # SUP 3.71 Upper HN LEU 67 - HG LEU 67 3.46 8 0.25 0.49 + ++ + + * ++ # peak 877 # SUP 4.80 Upper HB2 LEU 63 - HN LYS+ 65 4.10 20 0.69 0.86 +++++++++++++*++++++ # peak 890 # SUP 1.89 Upper HN ALA 57 - HB3 PRO 58 4.25 20 0.76 0.88 ++++++++*+++++++++++ # peak 929 # SUP 4.10 Upper HN ILE 56 - QG1 ILE 56 3.99 9 0.30 0.39 + + + +++* ++ # peak 937 # SUP 4.52 Upper HN PHE 45 - HB THR 94 4.66 9 0.25 0.49 + * ++ ++ + + + # peak 966 # SUP 3.30 Upper HN PHE 45 - QD1 ILE 89 4.37 6 0.20 0.40 + + + * + + # peak 970 # SUP 1.19 HN PHE 45 - QG2 VAL 83 # SUP 0.10 Upper HN VAL 43 - HA MET 96 4.60 8 0.28 0.46 + ++ + ++ +* # peak 1011 # SUP 1.50 Upper QB ALA 34 - HN LEU 40 3.78 16 0.35 0.57 ++ + ++* +++++++++ + # peak 1038 # SUP 1.50 Upper HN GLN 30 - HG LEU 31 4.26 7 0.28 0.47 * + ++ + + + # peak 1080 # SUP 5.22 Upper HB3 GLN 30 - HN GLN 32 4.46 17 0.43 0.80 +++++ ++*+++ +++ +++ # peak 1092 # SUP 2.32 Upper HB2 GLU- 25 - HN ASN 28 4.66 20 0.78 0.83 +++++++++++*++++++++ # peak 1127 # SUP 1.31 Upper HN CYS 21 - QD2 LEU 73 4.47 19 0.51 0.64 ++++++++ ++*++++++++ # peak 1169 # SUP 1.71 Upper HN ILE 119 - HN HIS 122 4.14 20 0.60 0.68 +++++*++++++++++++++ # peak 1173 # SUP 0.91 Upper HN ASP- 44 - QE PHE 59 4.54 19 0.43 0.57 +++++++++*++++++++ + # peak 1209 # SUP 0.75 Upper HB3 LEU 115 - HE21 GLN 116 4.65 6 0.39 1.06 * + + ++ + # peak 1219 # SUP 3.57 Upper HN ASP- 78 - HB3 LEU 80 4.32 11 0.32 0.67 ++ + + ++ * ++ + + # peak 1243 # SUP 0.50 Upper HA PHE 59 - HN PHE 60 3.10 20 0.44 0.49 +++++++*++++++++++++ # peak 1282 # SUP 3.93 Upper HN THR 118 - HG12 ILE 119 3.60 15 0.39 0.63 ++ +++ +++++++ + *+ # peak 1286 # SUP 3.98 HB2 ASP- 44 - HN PHE 60 # SUP 0.54 Upper HG3 LYS+ 33 - HN ALA 34 3.30 7 0.25 0.64 ++ + + + +* # peak 1294 # SUP 5.06 Upper HA GLU- 25 - HG3 GLU- 25 3.15 9 0.27 0.43 *++ +++ + ++ # peak 144 # SUP 3.70 Upper HA THR 26 - HB THR 26 2.44 20 0.58 0.60 ++*+++++++++++++++++ # peak 168 # SUP 2.81 Upper HA LEU 73 - QD2 LEU 73 2.89 10 0.31 0.47 + ++*++ + +++ # peak 831 # SUP 5.39 Upper HA LYS+ 74 - HG3 LYS+ 74 3.00 20 0.58 1.00 +*++++++++++++++++++ # peak 855 # SUP 5.27 Upper HA LYS+ 74 - QE LYS+ 74 2.77 14 0.37 0.82 + + +*+ ++ +++++++ # peak 857 # SUP 4.62 Upper HB2 LYS+ 74 - HD2 LYS+ 74 2.40 14 0.44 0.83 + + +++ ++ ++++*++ # peak 877 # SUP 4.97 Upper HA LYS+ 99 - HG3 LYS+ 99 3.21 15 0.31 0.51 ++ ++ + ++ +++++*++ # peak 1160 # SUP 6.44 Upper HA LYS+ 99 - QD LYS+ 99 3.21 8 0.41 0.92 +* + + + + + + # peak 1161 # SUP 5.82 Upper HA LYS+ 99 - QE LYS+ 99 3.51 11 0.28 0.54 + ++ + ++ + +* + + # peak 1188 # SUP 5.88 Upper HB2 GLU- 100 - HG2 GLU- 100 2.66 17 0.35 0.40 +++++++++*++ +++ ++ # peak 1201 # SUP 3.25 Upper HA ILE 103 - QD1 ILE 103 2.93 13 0.34 0.55 + + ++ ++++*++++ # peak 1253 # SUP 5.44 Upper QG2 ILE 103 - QD1 ILE 103 2.40 13 0.30 0.46 + ++ ++++++* + ++ # peak 1261 # SUP 5.31 Upper HA LEU 104 - HG LEU 104 3.32 6 0.13 0.49 + + + + * + # peak 1269 # SUP 5.77 Upper HA LEU 104 - QD2 LEU 104 2.79 10 0.25 0.48 + +++ ++*+ + + # peak 1271 # SUP 5.21 Upper HB2 GLN 116 - HG2 GLN 116 2.52 14 0.28 0.49 ++++ + + *+++++ + + # peak 1489 # SUP 3.88 Upper HA ILE 119 - HG13 ILE 119 3.24 7 0.15 0.50 + ++ * ++ + # peak 1501 # SUP 6.26 Upper HB3 LEU 123 - QD1 LEU 123 2.68 19 0.37 0.52 +++++++++++++++*+ ++ # peak 1602 # SUP 5.73 Upper HA LYS+ 121 - HD3 LYS+ 121 3.25 8 0.23 0.66 + + + + * ++ + # peak 1675 # SUP 6.65 Upper HN VAL 75 - HB VAL 75 3.19 9 0.17 0.42 + + + * + ++++ # peak 2234 # SUP 3.74 Upper QG2 VAL 18 - HG2 LYS+ 65 2.83 11 0.36 0.57 +++ + + ++ ++*+ # peak 2314 # SUP 0.24 HB3 LEU 40 - QG1 VAL 41 # SUP 3.69 QG2 VAL 18 - HB2 LYS+ 74 # SUP 0.21 Upper QB ALA 20 - QE LYS+ 74 3.55 6 0.20 0.57 ++ + *+ + # peak 2348 # SUP 0.02 Upper HB3 TRP 27 - HN ASN 28 3.68 20 0.44 0.53 +++++++++++++*++++++ # peak 2431 # SUP 5.40 Upper HA GLU- 29 - HN GLN 30 3.10 20 0.43 0.50 +++*++++++++++++++++ # peak 2441 # SUP 5.33 Upper HG3 GLN 30 - HE21 GLN 30 3.68 12 0.28 0.47 + + + + ++++ ++ *+ # peak 2452 # SUP 2.90 Upper HB3 LEU 31 - HN GLN 32 3.59 11 0.28 0.36 + + *+ +++ ++++ # peak 2464 # SUP 5.97 HB3 LEU 31 - HN ALA 34 # SUP 0.89 Upper QG2 ILE 56 - QD1 ILE 56 2.70 12 0.32 0.57 *++ + + +++++ + + # peak 2492 # SUP 3.97 Upper QB ALA 91 - HN MET 92 3.17 10 0.26 0.54 + + ++ + ++ *++ # peak 2542 # SUP 3.15 Upper HG LEU 40 - HA LYS+ 99 4.00 14 0.34 0.52 + ++++ + +++*+ +++ # peak 2554 # SUP 0.53 HA ILE 56 - HG LEU 115 # SUP 0.08 HA ASP- 113 - HG LEU 115 # SUP 0.44 Upper QD2 LEU 40 - QG2 VAL 70 3.15 15 0.37 0.54 *+++ +++++++++ + + # peak 2558 # SUP 3.70 Upper HB VAL 42 - QG1 VAL 43 3.23 7 0.19 0.55 + + +++ +* # peak 2593 # SUP 4.71 QG1 VAL 43 - HG LEU 98 # SUP 0.02 QG1 VAL 43 - QB ALA 84 # SUP 0.02 Upper HB3 TRP 49 - HD1 TRP 49 3.42 20 0.49 0.51 *+++++++++++++++++++ # peak 2624 # SUP 3.93 Upper QB ALA 47 - QB CYS 50 3.50 13 0.34 0.54 ++ *+ + +++ +++++ # peak 2627 # SUP 3.63 Upper HN ARG+ 54 - HB2 ARG+ 54 3.25 6 0.15 0.31 + + +*+ + # peak 2676 # SUP 6.25 Upper HN ASP- 62 - HB2 LEU 63 4.12 18 0.40 0.55 +++++ + +++++++++++* # peak 2771 # SUP 4.55 Upper HB2 LEU 67 - QD1 LEU 67 2.84 17 0.32 0.37 + +++ +++++++*+ ++++ # peak 2812 # SUP 2.99 Upper HA LEU 67 - QD2 LEU 67 2.88 11 0.37 1.22 + +++ + +++ *++ # peak 2813 # SUP 2.91 Upper QD1 LEU 67 - HG2 PRO 68 3.11 19 0.41 0.62 + +++++++*++++++++++ # peak 2815 # SUP 1.57 Upper HB VAL 70 - QE PHE 72 3.32 8 0.16 0.69 + + + ++ *++ # peak 2855 # SUP 1.27 Upper HG LEU 40 - QG2 VAL 70 3.18 6 0.21 0.53 * + ++ + + # peak 2860 # SUP 3.44 Upper QG1 VAL 70 - QD PHE 72 3.73 6 0.17 0.39 + ++ *+ + # peak 2864 # SUP 1.20 QG1 VAL 70 - HZ PHE 72 # SUP 2.21 Upper HB2 PHE 72 - QD2 LEU 73 3.60 20 0.44 0.55 ++++++++++*+++++++++ # peak 2878 # SUP 4.95 Upper HN LEU 73 - HG LEU 73 3.38 7 0.25 0.41 +++ * + + + # peak 2893 # SUP 5.11 Upper HB2 GLU- 79 - HN LEU 80 3.33 19 0.43 0.61 ++++*+++++++ +++++++ # peak 2910 # SUP 4.84 Upper QG GLU- 79 - HN LEU 80 3.56 8 0.25 0.38 ++ + ++ * + + # peak 2913 # SUP 4.78 Upper HB2 LEU 80 - QD2 LEU 80 2.77 8 0.17 0.42 + + ++ + *+ + # peak 2915 # SUP 4.30 Upper HA ILE 89 - QD1 ILE 89 3.10 10 0.28 0.71 + + *+ + ++ +++ # peak 2957 # SUP 5.98 Upper HA ILE 89 - HN ALA 91 3.85 10 0.36 0.79 + + ++ + +* +++ # peak 2960 # SUP 2.49 Upper HD1 TRP 87 - QG2 ILE 89 3.51 8 0.23 0.39 + + * ++ + + + # peak 2965 # SUP 0.75 Upper HN TRP 87 - QD1 ILE 89 3.83 19 0.36 0.45 +++*++ +++++++++++++ # peak 2988 # SUP 2.66 Upper QG2 THR 94 - HG2 MET 96 3.75 15 0.34 0.49 +++ +++ ++ ++*+ +++ # peak 3058 # SUP 1.32 Upper HA LEU 98 - HN ASP- 105 3.85 11 0.32 0.57 ++ + *++++ + ++ # peak 3077 # SUP 3.56 Upper HN VAL 41 - QB LEU 98 3.91 7 0.23 0.46 + + + * + + + # peak 3083 # SUP 2.00 Upper HA GLU- 100 - HN GLY 101 3.23 9 0.24 0.42 + ++++ * +++ # peak 3098 # SUP 3.59 Upper HN LEU 104 - QD1 LEU 104 3.84 13 0.31 0.48 + + *+++ ++++ + ++ # peak 3140 # SUP 6.83 Upper HB3 ASP- 62 - HD3 LYS+ 112 3.86 6 0.27 0.42 + * + +++ # peak 3223 # SUP 0.75 Upper HN GLU- 114 - QG GLU- 114 3.40 10 0.25 0.40 +++ + +*+ + + + # peak 3237 # SUP 3.88 QG GLU- 114 - HN GLN 116 # SUP 3.11 Upper QE PHE 95 - HB2 LEU 115 3.59 10 0.34 0.71 + * +++++ ++ + # peak 3249 # SUP 1.50 Upper HN LEU 115 - HG LEU 115 3.75 9 0.29 0.85 + +++ + + ++* # peak 3254 # SUP 6.46 Upper HE21 GLN 116 - HA SER 117 3.65 8 0.28 0.60 + ++ + *+ + + # peak 3274 # SUP 1.96 Upper HA ILE 119 - HN LEU 123 3.93 6 0.26 0.39 ++ +* + + # peak 3307 # SUP 1.66 Upper HA THR 118 - HB3 LYS+ 121 3.59 19 0.37 0.46 *++ ++++++++++++++++ # peak 3333 # SUP 2.33 HA ILE 119 - HB3 LYS+ 121 # SUP 2.86 Upper QG2 ILE 119 - HB3 HIS 122 3.53 19 0.45 0.67 +++++++++++++++++ +* # peak 3346 # SUP 0.75 Upper HB2 GLN 116 - HG3 GLN 116 2.47 13 0.29 0.47 ++++ ++ + *+++ + + # peak 3382 # SUP 4.88 Upper HN GLN 116 - HG3 GLN 116 3.73 12 0.39 0.74 +++* + ++ + + +++ # peak 3387 # SUP 6.87 HG3 GLN 116 - HN THR 118 # SUP 1.00 Upper QD PHE 59 - HN LEU 115 4.63 6 0.20 0.38 + + + * + + # peak 148 # SUP 2.31 Upper QD PHE 59 - HA ILE 119 4.43 20 0.91 1.26 ++++++++++++*+++++++ # peak 150 # SUP 2.25 QD PHE 59 - HA THR 118 # SUP 1.50 Upper HB2 PRO 58 - QD PHE 59 4.27 7 0.24 0.70 ++ + ++ * + # peak 153 # SUP 2.70 QD PHE 59 - HB2 GLN 116 # SUP 1.03 Upper QD PHE 59 - QG1 VAL 107 3.67 15 0.47 0.71 ++ +++*++ ++ + ++++ # peak 156 # SUP 0.50 Upper HA TRP 87 - HD1 TRP 87 4.53 13 0.32 0.39 ++*++ ++ +++++ + # peak 222 # SUP 2.99 Upper HD2 HIS 122 - QD1 LEU 123 4.55 10 0.32 0.59 + +++ ++ + + +* # peak 257 # SUP 3.87 HD2 HIS 122 - QD2 LEU 123 # SUP 3.61 Angle PSI VAL 18 119.00 141.00 16 8.38 14.43 ++++*+ +++ ++++++ + Angle PHI ILE 19 240.00 280.00 17 8.50 12.62 + ++*+ +++++++++++ + Angle PSI ALA 20 109.00 143.00 10 5.23 10.77 ++ ++ + ++ + *+ Angle PSI CYS 21 107.00 163.00 20 23.75 27.59 +++++++++++++++*++++ Angle PHI GLU- 25 288.00 308.00 7 4.70 8.22 + + ++ + * + Angle PSI GLU- 25 309.00 329.00 20 8.44 10.95 ++++++++++*+++++++++ Angle PHI LEU 31 285.00 305.00 7 5.03 9.30 +*+ + +++ Angle PSI VAL 43 116.00 160.00 13 5.52 10.08 ++ +++ ++++ *++ + Angle PHI THR 46 205.00 237.00 9 4.85 10.51 + + +* + ++++ Angle PSI SER 48 322.00 342.00 8 3.58 7.97 ++ ++++ + * Angle PSI PRO 52 313.00 329.00 19 10.00 14.18 ++++++*+++++++++ +++ Angle PHI CYS 53 288.00 308.00 16 7.01 10.93 + *+++++++ +++++ ++ Angle PSI PRO 58 317.00 327.00 20 12.31 19.01 ++*+++++++++++++++++ Angle PHI PHE 59 280.00 300.00 20 10.47 16.49 ++*+++++++++++++++++ Angle PHI PHE 60 287.00 307.00 8 4.22 7.28 + +++ + * ++ Angle PHI ALA 64 286.00 306.00 17 6.23 9.85 +++++++ +*++++ ++++ Angle PSI ALA 64 307.00 327.00 15 6.65 9.44 +*++ ++ +++ +++ +++ Angle PSI VAL 70 114.00 134.00 10 4.65 8.89 +++ *++ + ++ + Angle PHI LEU 71 230.00 270.00 16 6.90 9.86 +*+ ++ +++++++ ++++ Angle PHI LYS+ 81 292.00 312.00 15 6.24 10.14 + + ++++++*++++++ Angle PSI ASP- 86 324.00 344.00 6 3.09 8.37 + + + + + * Angle PHI ALA 91 230.00 276.00 10 7.04 15.53 + + +* + ++ +++ Angle PSI ALA 91 120.00 154.00 20 35.09 38.55 +++++*++++++++++++++ Angle PHI MET 92 226.00 270.00 20 34.58 39.47 +++++*++++++++++++++ Angle PSI MET 92 103.00 165.00 10 8.78 18.79 + + ++ ++ ++ * + Angle PSI PRO 93 128.00 154.00 13 9.85 20.58 + * +++ ++ ++ ++++ Angle PHI THR 94 210.00 250.00 10 4.28 14.64 + * ++ + ++ +++ Angle PSI PHE 95 122.00 144.00 14 5.97 9.64 +++ +*+ + +++ ++ ++ Angle PSI LEU 115 307.00 327.00 9 5.24 17.39 + ++ + +*+++ 99 violated distance constraints. 29 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 0.72 +/- 0.10 A (0.57..0.95 A) Average heavy atom RMSD to mean : 1.12 +/- 0.09 A (0.98..1.34 A)