Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 24.95 55 58.1 0.83 6 14.0 0.29 12 254.2 36.18 2 25.48 57 58.2 0.77 5 15.1 0.31 12 271.7 36.76 3 25.69 58 58.3 0.69 8 16.9 0.29 13 276.3 38.15 4 26.08 61 58.7 0.81 6 15.6 0.31 14 273.8 37.87 5 27.14 62 61.9 1.09 5 15.1 0.28 14 272.3 32.02 6 27.40 63 59.9 0.86 8 16.0 0.33 12 262.3 38.28 7 27.43 63 61.3 0.80 11 17.7 0.32 15 278.9 37.53 8 27.57 66 59.2 0.95 6 17.2 0.28 11 274.8 36.88 9 27.96 69 60.7 0.80 7 16.6 0.30 12 267.9 32.03 10 28.00 63 63.0 0.80 10 17.0 0.33 18 281.0 30.34 11 28.01 62 61.3 0.71 10 18.1 0.30 17 289.2 38.02 12 28.04 60 62.4 0.84 10 18.0 0.30 15 295.2 37.23 13 28.05 66 61.0 0.84 9 17.8 0.31 14 278.3 35.28 14 28.12 64 63.6 0.82 12 16.2 0.28 13 267.5 32.18 15 28.28 62 61.1 0.80 12 19.0 0.47 15 285.8 37.41 16 28.29 69 63.9 0.84 5 16.9 0.32 11 244.8 35.83 17 28.31 67 64.9 0.70 8 17.1 0.29 13 278.4 33.16 18 28.42 60 60.8 1.09 10 16.8 0.33 14 257.7 35.50 19 28.50 64 63.6 0.68 11 17.1 0.29 17 314.1 32.33 20 28.51 62 60.9 0.92 7 17.1 0.29 12 282.7 38.13 Ave 27.51 63 61.1 0.83 8 16.8 0.31 14 275.4 35.56 +/- 1.06 4 2.0 0.11 2 1.1 0.04 2 14.7 2.51 Min 24.95 55 58.1 0.68 5 14.0 0.28 11 244.8 30.34 Max 28.51 69 64.9 1.09 12 19.0 0.47 18 314.1 38.28 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 4.22 17 0.38 0.45 ++ ++*++++++++++ + + # peak 535 # SUP 6.57 Upper HN LYS+ 111 - HN LYS+ 112 3.88 19 0.42 0.50 ++++++++++++ *++++++ # peak 556 # SUP 5.35 Upper HN LEU 123 - HB2 LEU 123 2.89 6 0.13 0.49 + + ++ * + # peak 597 # SUP 6.16 HB2 LYS+ 121 - HN LEU 123 # SUP 3.07 Upper HN LYS+ 121 - QD1 LEU 123 3.96 8 0.29 0.45 +++ ++ *+ + # peak 612 # SUP 2.21 Upper HG3 GLN 116 - HN SER 117 3.95 20 0.47 0.63 ++++++++++++++++++*+ # peak 617 # SUP 5.37 HG2 GLN 116 - HN SER 117 # SUP 5.72 Upper HN LEU 115 - HB2 GLN 116 4.06 20 0.42 0.60 +++++++++++++*++++++ # peak 628 # SUP 5.24 Upper HN ILE 103 - HG13 ILE 103 3.75 7 0.29 0.55 ++ + + *+ + # peak 635 # SUP 6.10 Upper HB3 MET 96 - HN PHE 97 4.13 18 0.43 0.51 ++++++++++++ +*++ ++ # peak 717 # SUP 6.07 Upper HA ILE 89 - HN ALA 91 3.83 7 0.15 0.48 + ++ + *+ + # peak 742 # SUP 2.49 Upper HN GLN 90 - HB3 GLN 90 3.40 9 0.21 0.41 + +++ ++ + * + # peak 758 # SUP 5.59 Upper QD1 ILE 89 - HN GLN 90 4.19 6 0.14 0.56 + + * ++ + # peak 760 # SUP 5.81 Upper QD2 LEU 73 - HN LYS+ 74 3.62 10 0.40 0.89 ++ +++++ + +* # peak 837 # SUP 5.71 Upper HG LEU 63 - HN ALA 64 4.41 10 0.32 0.65 +++++ * ++++ # peak 896 # SUP 6.81 Upper HN PHE 45 - QD1 ILE 89 4.14 6 0.17 0.41 + ++ + * + # peak 970 # SUP 0.97 HN PHE 45 - QG2 VAL 83 # SUP 0.87 Upper QD1 LEU 40 - HN VAL 42 4.32 6 0.27 0.41 + +* + ++ # peak 1021 # SUP 0.89 Upper HG LEU 40 - HN VAL 41 3.49 9 0.23 0.62 ++++ + + *+ + # peak 1027 # SUP 3.78 Upper HN CYS 21 - QD2 LEU 73 4.24 16 0.40 0.64 ++ +++++ ++++++ +*+ # peak 1169 # SUP 1.65 QD1 ILE 19 - HN CYS 21 # SUP 0.85 QG2 VAL 18 - HN CYS 21 # SUP 0.12 Upper HN GLN 17 - HN VAL 18 4.06 20 0.34 0.35 +++++++*++++++++++++ # peak 1195 # SUP 5.66 Upper QG2 ILE 89 - HN ALA 91 3.44 6 0.14 0.46 + *+ + + + # peak 1231 # SUP 2.86 Upper HN LYS+ 81 - QB ALA 84 3.97 8 0.28 0.40 ++ +++ * + + # peak 1233 # SUP 0.75 Upper QD1 LEU 73 - HN LYS+ 74 4.37 14 0.35 0.58 +++ +++* + ++++++ # peak 1242 # SUP 5.38 Upper HA PHE 59 - HN PHE 60 2.94 20 0.51 0.56 ++++++++*+++++++++++ # peak 1282 # SUP 4.00 HA ILE 56 - HN PHE 60 # SUP 1.67 Upper HG3 LYS+ 33 - HN ALA 34 3.13 6 0.20 0.62 + * ++ + + # peak 1294 # SUP 5.86 HN LEU 80 - QB ALA 84 # SUP 0.99 Upper HA ASP- 78 - HN LEU 80 3.84 9 0.32 0.60 + ++ * + + ++ + # peak 1304 # SUP 2.67 HA THR 23 - HN LEU 80 # SUP 0.79 HN ALA 34 - HA VAL 41 # SUP 0.75 Upper HB ILE 19 - QD1 ILE 19 2.66 15 0.34 0.42 + +++++++++++ + + * # peak 94 # SUP 3.90 Upper HA VAL 24 - QG1 VAL 24 2.83 7 0.12 0.36 + +*+++ + # peak 137 # SUP 3.41 Upper HB2 GLU- 25 - HG3 GLU- 25 2.47 20 0.32 0.33 ++++++*+++++++++++++ # peak 161 # SUP 3.93 Upper HA THR 26 - HB THR 26 2.40 20 0.56 0.66 ++++++++++++++++*+++ # peak 168 # SUP 3.17 Upper HA GLU- 29 - HB2 GLU- 29 2.62 14 0.29 0.41 ++ ++++++ ++ ++ +* # peak 193 # SUP 5.14 Upper HB2 GLU- 29 - HG2 GLU- 29 2.40 12 0.40 0.66 ++ ++++++ * ++ + # peak 205 # SUP 4.20 Upper HA LEU 31 - HG LEU 31 3.25 11 0.26 0.45 ++++++ *+ + ++ # peak 227 # SUP 5.95 Upper HA LYS+ 33 - QD LYS+ 33 3.52 6 0.18 0.36 + ++ * ++ # peak 273 # SUP 5.00 Upper HA LYS+ 38 - HG3 LYS+ 38 3.20 6 0.23 0.37 + + + *+ + # peak 351 # SUP 6.39 Upper HA LYS+ 74 - HG3 LYS+ 74 2.93 18 0.38 0.49 ++++ +++*++++++++ ++ # peak 855 # SUP 5.57 HA LYS+ 74 - HB VAL 75 # SUP 5.03 Upper HB2 GLU- 100 - HG2 GLU- 100 2.60 20 0.44 0.46 ++++++++++++*+++++++ # peak 1201 # SUP 3.25 Upper HA LEU 104 - QD1 LEU 104 3.34 13 0.32 0.47 +++++++ + + *+ ++ # peak 1270 # SUP 5.31 Upper HA LYS+ 106 - HG2 LYS+ 106 3.77 10 0.17 0.36 + + + + +*++ ++ # peak 1309 # SUP 5.01 Upper HA LEU 115 - QD1 LEU 115 3.71 8 0.19 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 14 0.37 0.48 ++ + +++++ +++ + +* # peak 1489 # SUP 5.79 Upper HA LEU 123 - HG LEU 123 3.37 14 0.29 0.82 +++ ++++ ++ +* ++ + # peak 1579 # SUP 5.42 Upper HB3 LEU 123 - QD1 LEU 123 2.62 14 0.35 0.56 ++++++++ ++ + ++ * # peak 1602 # SUP 5.82 Upper HB2 GLU- 29 - HG3 GLU- 29 2.40 6 0.23 0.65 * + ++ + + # peak 2178 # SUP 4.70 Upper HB3 MET 92 - HB3 PRO 93 3.26 9 0.24 0.49 + + ++ ++ + +* # peak 2257 # SUP 1.82 QG1 ILE 56 - HB3 PRO 93 # SUP 0.02 Upper HB3 LEU 40 - QG1 VAL 41 2.76 14 0.35 0.60 + +++++ + ++++ ++* # peak 2314 # SUP 3.83 QG2 VAL 18 - HG2 LYS+ 65 # SUP 0.24 QG2 VAL 18 - HB2 LYS+ 74 # SUP 0.02 Upper HB3 CYS 21 - QD1 LEU 73 3.73 7 0.23 0.54 +* + + + + + # peak 2360 # SUP 1.43 Upper HB3 TRP 27 - HN ASN 28 3.60 13 0.32 0.48 + ++++++ ++ ++* + # peak 2431 # SUP 6.06 Upper HA GLU- 29 - HN GLN 30 3.03 20 0.54 0.58 ++++++++*+++++++++++ # peak 2441 # SUP 6.02 Upper HG3 GLN 30 - HE21 GLN 30 3.60 10 0.27 0.56 ++ + ++++++* # peak 2452 # SUP 3.71 Upper QG2 ILE 56 - QD1 ILE 56 2.64 19 0.47 0.61 ++*+++++++ +++++++++ # peak 2492 # SUP 3.93 Upper QG2 ILE 56 - HA ALA 110 3.20 15 0.36 0.51 +++ ++++++ +++++ * # peak 2494 # SUP 0.75 HA PHE 55 - QG2 ILE 56 # SUP 3.64 Upper QB ALA 91 - HN MET 92 3.10 7 0.20 0.60 + ++ + *+ + # peak 2542 # SUP 3.55 Upper HA LEU 40 - QD1 LEU 40 3.60 11 0.33 0.44 +++++ + + + *+ + # peak 2544 # SUP 4.47 Upper HG LEU 40 - QG2 VAL 70 3.30 9 0.18 0.45 ++++ + + ++ * # peak 2556 # SUP 3.99 Upper QG2 VAL 42 - HN VAL 43 3.70 12 0.32 0.54 ++++ + ++ ++ +*+ # peak 2585 # SUP 5.14 Upper HB2 TRP 49 - HD1 TRP 49 3.34 20 0.49 0.58 +++++++++++++++++++* # peak 2622 # SUP 3.73 Upper QB ALA 57 - HD3 PRO 58 3.05 6 0.25 0.35 ++ ++ * + # peak 2713 # SUP 3.30 Upper HB3 PHE 59 - HB3 ASP- 62 3.75 6 0.29 0.86 + * + + + + # peak 2719 # SUP 0.75 HB3 PHE 59 - QE LYS+ 112 # SUP 0.02 HB3 PHE 59 - HB VAL 107 # SUP 0.24 Upper QB ALA 84 - HA SER 85 3.14 10 0.29 0.47 + + + + ++ * + ++ # peak 2747 # SUP 2.33 QB ALA 84 - HA ASP- 86 # SUP 0.57 HB THR 77 - QB ALA 84 # SUP 0.02 Upper HN ASP- 62 - HB2 LEU 63 4.03 13 0.35 0.46 + ++++++ ++*+++ # peak 2771 # SUP 4.55 Upper HA PHE 72 - HG LEU 73 3.33 14 0.37 0.57 +++ +++ * + ++++ + + # peak 2877 # SUP 2.51 Upper HB2 PHE 72 - QD2 LEU 73 3.52 20 0.51 0.65 ++*+++++++++++++++++ # peak 2878 # SUP 5.59 Upper HB3 LYS+ 74 - HN VAL 75 3.53 18 0.50 0.92 ++++ ++++++++++++ +* # peak 2899 # SUP 0.02 HB3 LYS+ 74 - HN ASP- 78 # SUP 0.02 Upper HA ILE 89 - HN GLN 90 2.83 13 0.37 0.60 *+++ +++ +++ + + + # peak 2958 # SUP 6.37 Upper HA ILE 89 - HN ALA 91 3.77 7 0.16 0.52 + ++ + *+ + # peak 2960 # SUP 2.49 HD1 TRP 87 - HA ILE 89 # SUP 1.20 Upper QG2 ILE 89 - QG GLN 90 3.47 13 0.33 0.50 +*++ +++ +++ + + + # peak 2968 # SUP 5.82 QG2 ILE 89 - HG2 MET 92 # SUP 0.24 Upper QG2 ILE 89 - HB THR 94 3.18 9 0.26 0.39 + ++ ++ *++ + # peak 3022 # SUP 2.00 Upper QD1 LEU 63 - HB3 PHE 95 3.54 8 0.27 0.42 * ++ ++ + + + # peak 3040 # SUP 0.98 Upper HA LYS+ 102 - HB ILE 103 3.93 18 0.39 0.62 + ++++++++ +++++*+++ # peak 3132 # SUP 4.73 Upper QD PHE 59 - QG1 VAL 107 3.04 16 0.40 0.57 + ++ ++++*++++ ++++ # peak 3188 # SUP 0.62 Upper QD PHE 55 - HA LYS+ 112 3.54 13 0.40 0.84 + +++ ++++++ + * + # peak 3213 # SUP 1.71 Upper HN LEU 115 - HG LEU 115 3.66 11 0.41 0.85 + *++ ++ ++ + ++ # peak 3254 # SUP 7.55 Upper QE PHE 59 - QD2 LEU 115 2.76 6 0.24 0.58 +* + + + + # peak 3259 # SUP 1.78 HN PHE 59 - QD2 LEU 115 # SUP 0.42 Upper QD PHE 59 - HA ILE 119 3.14 20 0.49 0.68 ++++++++*+++++++++++ # peak 3305 # SUP 1.50 Upper QD1 ILE 119 - HN HIS 122 3.37 17 0.40 0.57 +++++ ++++*+++++++ # peak 3326 # SUP 1.39 HN PHE 59 - QD1 ILE 119 # SUP 0.02 Upper HN ILE 119 - QD1 ILE 119 3.51 6 0.26 0.36 + + ++ + * # peak 3327 # SUP 6.94 Upper QD PHE 72 - QD2 LEU 73 4.09 15 0.44 0.69 +++ ++++*+ ++++++ # peak 187 # SUP 5.82 Angle PSI ALA 20 109.00 143.00 16 6.51 10.62 +++++++ ++++++ +*+ Angle PHI GLN 30 286.00 306.00 14 5.77 8.17 +++++ + +++ +++ + * Angle PSI THR 39 117.00 143.00 18 6.63 10.11 +++++ *++++++++++++ Angle PHI LEU 40 256.00 292.00 14 6.35 11.40 +++++* +++++ ++ + Angle PSI PRO 52 313.00 329.00 17 7.05 12.97 ++ +++++++++ ++ *+++ Angle PHI CYS 53 288.00 308.00 10 5.06 9.37 + + ++ +++ + * + Angle PHI PHE 59 280.00 300.00 13 5.48 7.53 + *++ + +++ ++ + ++ Angle PHI ALA 91 230.00 276.00 7 9.83 29.19 + *+ + ++ + Angle PSI ALA 91 120.00 154.00 20 33.95 36.13 +++++*++++++++++++++ Angle PHI MET 92 226.00 270.00 20 33.58 38.28 +++++*++++++++++++++ Angle PSI MET 92 103.00 165.00 13 11.85 21.81 ++++ +++ ++* + + + Angle PSI PRO 93 128.00 154.00 8 5.37 11.81 + ++ +* ++ + Angle PSI PHE 97 118.00 138.00 6 3.57 8.45 + * + ++ + Angle PSI ASP- 105 136.00 156.00 10 4.73 8.14 + +*+ + + + +++ Angle PSI LYS+ 111 112.00 174.00 13 5.72 10.42 +* +++ ++ ++++++ Angle PSI ASP- 113 312.00 332.00 7 3.24 8.81 * + + + + + + Angle PHI GLN 116 286.00 306.00 8 4.07 7.95 + ++ * ++ ++ 76 violated distance constraints. 17 violated angle constraints. RMSDs for residues 11..124: Average backbone RMSD to mean : 1.04 +/- 0.26 A (0.72..1.57 A) Average heavy atom RMSD to mean : 1.36 +/- 0.20 A (1.08..1.73 A)