Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 239.76 13 246.9 3.21 139 81.7 0.70 36 578.6 37.53 2 244.16 16 256.5 3.12 123 78.1 0.87 55 832.5 27.19 3 245.50 11 244.9 2.92 150 87.1 0.65 47 732.2 34.55 4 245.94 14 253.0 2.80 119 82.5 0.71 47 715.1 36.33 5 249.43 17 241.5 2.84 131 84.9 0.79 55 794.1 42.24 6 260.29 13 253.5 3.07 159 90.1 0.75 50 787.2 46.25 7 262.08 17 259.7 2.92 147 92.2 0.77 46 673.9 35.33 8 262.91 15 272.9 2.67 132 87.7 0.81 42 664.9 35.82 9 265.99 15 258.6 3.21 153 93.9 1.05 41 653.9 27.56 10 270.94 17 269.4 2.73 149 92.8 0.77 44 710.7 34.99 11 278.69 17 262.0 2.81 143 91.5 0.76 54 852.5 54.84 12 280.03 11 274.8 3.18 176 102.9 0.81 48 730.0 34.21 13 288.87 18 269.5 2.90 184 104.7 0.79 45 703.1 40.19 14 289.67 19 274.1 3.08 183 105.6 0.79 50 778.1 32.86 15 291.52 16 263.2 2.72 168 102.3 0.72 59 996.4 50.08 16 293.75 14 283.1 2.83 183 110.4 0.78 59 858.9 48.15 17 294.50 20 264.9 3.00 185 109.3 1.06 39 665.4 40.31 18 294.79 11 288.1 2.84 191 106.8 0.84 49 649.9 31.84 19 295.15 14 280.7 2.76 192 109.4 0.89 52 894.1 46.91 20 295.92 14 268.7 2.65 182 105.4 0.78 57 1105.8 72.40 Ave 272.49 15 264.3 2.91 159 96.0 0.80 49 768.9 40.48 +/- 19.68 3 12.5 0.18 23 10.2 0.10 6 124.3 10.27 Min 239.76 11 241.5 2.65 119 78.1 0.65 36 578.6 27.19 Max 295.92 20 288.1 3.21 192 110.4 1.06 59 1105.8 72.40 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 1.50 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HN LYS+ 20 - HB2 GLN 49 4.05 15 1.84 2.66 +++++*+ ++++ + ++ + # peak 193 # SUP 0.89 HN LYS+ 20 - HB3 TYR 22 # SUP 1.42 HN LYS+ 20 - HG2 GLN 49 # SUP 0.58 HN LYS+ 20 - HG2 PRO 23 # SUP 0.95 HN LYS+ 20 - QG GLU- 94 # SUP 0.09 HN LYS+ 20 - HB VAL 84 # SUP 0.15 HN LYS+ 20 - HG2 MET 46 # SUP 0.02 Upper HN MET 18 - HN LYS+ 20 3.69 11 1.64 2.76 ++ + +++ +++ *+ # peak 198 # SUP 3.17 HN TYR 5 - HN LYS+ 20 # SUP 3.44 HN LYS+ 20 - HN VAL 43 # SUP 1.15 Upper HA THR 10 - HN ASP- 63 4.85 7 1.14 1.84 +++ +* + + # peak 320 # SUP 1.28 HN ASP- 63 - HA ASP- 83 # SUP 0.33 HN ASP- 63 - HA ILE 79 # SUP 0.32 HA GLU- 60 - HN ASP- 63 # SUP 0.14 HA ASP- 54 - HN ASP- 63 # SUP 0.02 Upper HA THR 10 - HN MET 46 4.92 15 1.97 3.07 ++ ++* ++++ +++ ++ + # peak 569 # SUP 1.64 HN MET 46 - HA GLN 49 # SUP 1.50 HN MET 46 - HA ILE 79 # SUP 0.87 HA ASN 12 - HN MET 46 # SUP 0.02 Upper HG3 LYS+ 66 - HN LYS+ 69 3.70 7 1.44 2.59 ++ * ++++ # peak 760 # SUP 2.55 HB3 LYS+ 58 - HN LYS+ 69 # SUP 2.02 HG2 LYS+ 58 - HN LYS+ 69 # SUP 1.72 QB ALA 65 - HN LYS+ 69 # SUP 1.05 QG2 THR 10 - HN LYS+ 69 # SUP 1.26 Upper HN LEU 35 - HN THR 41 4.81 7 0.92 2.03 + + ++*++ # peak 1593 # SUP 5.14 HN THR 41 - HN ASP- 44 # SUP 2.69 HN THR 41 - HN LYS+ 92 # SUP 0.08 Upper HN LEU 61 - HA THR 62 4.79 6 0.80 1.54 + ++ * ++ # peak 1619 # SUP 4.05 HB THR 11 - HN LEU 61 # SUP 1.06 HA ASP- 44 - HN LEU 61 # SUP 0.26 Upper HA GLU- 36 - HB2 LEU 37 3.14 17 1.93 2.37 *+++++ +++++++++++ # peak 1810 # SUP 5.95 HA GLU- 36 - QD1 LEU 71 # SUP 1.97 HA GLU- 36 - QB ARG+ 78 # SUP 1.87 HA GLU- 36 - HB3 LEU 71 # SUP 0.65 HA GLU- 36 - QB LYS+ 109 # SUP 0.45 HD2 LYS+ 20 - HA GLU- 36 # SUP 0.36 HA GLU- 36 - HB3 LYS+ 66 # SUP 0.37 HD2 LYS+ 34 - HA GLU- 36 # SUP 0.13 Upper HB2 ASP- 44 - HB2 MET 46 3.32 8 1.26 2.54 + + ++ +*++ # peak 1954 # SUP 2.66 HB3 GLU- 36 - HB2 ASP- 44 # SUP 1.00 HB2 ASP- 44 - QB GLU- 94 # SUP 0.46 HB2 ASP- 44 - HB2 LEU 71 # SUP 0.02 HB3 GLU- 19 - HB2 ASP- 44 # SUP 0.02 HG3 PRO 23 - HB2 ASP- 44 # SUP 0.10 Upper HB3 LYS+ 58 - QB GLU- 60 2.96 14 1.91 2.81 +++ ++ + ++++ *+++ # peak 2303 # SUP 1.92 QG2 THR 10 - QB GLU- 60 # SUP 3.05 HG2 LYS+ 58 - QB GLU- 60 # SUP 1.25 QB ALA 13 - QB GLU- 60 # SUP 0.32 Upper HA ALA 65 - HB3 SER 67 4.33 15 2.15 3.21 ++++++++*+++++ + # peak 2360 # SUP 1.54 HA ALA 65 - HA LEU 68 # SUP 0.59 Upper HA ALA 81 - HN VAL 84 3.60 20 2.56 3.00 ++++++++++++++++*+++ # peak 2634 # SUP 1.90 HA ALA 81 - HN THR 85 # SUP 1.23 HN SER 67 - HA ALA 81 # SUP 0.53 Upper HG3 LYS+ 66 - HA LYS+ 69 3.63 11 1.54 2.61 + + ++++* ++ ++ # peak 2719 # SUP 1.19 QB ALA 65 - HA LYS+ 69 # SUP 0.27 HB3 LYS+ 58 - HA LYS+ 69 # SUP 1.90 QB ALA 65 - HA SER 95 # SUP 0.38 HG2 LYS+ 58 - HA LYS+ 69 # SUP 1.59 QB ALA 13 - HA LYS+ 69 # SUP 0.35 QG2 THR 10 - HA LYS+ 69 # SUP 1.29 Upper HD2 LYS+ 34 - HB THR 41 3.74 8 1.44 3.08 ++ +*++++ # peak 172 # SUP 2.30 HB THR 41 - HB3 LEU 71 # SUP 3.86 HB THR 41 - QD1 LEU 71 # SUP 3.79 HB2 LEU 37 - HB THR 41 # SUP 1.28 HA GLU- 60 - QE TYR 77 # SUP 2.07 HA GLU- 19 - QE TYR 77 # SUP 1.15 Upper HD2 PRO 17 - HG2 LYS+ 32 3.48 6 1.19 2.06 * + + ++ + # peak 1833 # SUP 2.06 HD2 PRO 17 - HB2 LEU 35 # SUP 2.92 HD2 PRO 17 - HG LEU 35 # SUP 2.64 HD2 PRO 17 - HB3 MET 46 # SUP 0.44 HG LEU 50 - HN GLY 72 # SUP 2.50 QG2 THR 10 - HN GLY 72 # SUP 3.85 HG LEU 31 - HN GLY 72 # SUP 1.84 HB3 LYS+ 58 - HN GLY 72 # SUP 2.05 HB3 LEU 31 - HN GLY 72 # SUP 1.16 HN GLY 72 - QB ALA 116 # SUP 0.49 HN GLY 72 - HG13 ILE 79 # SUP 0.47 HB3 LEU 61 - HN GLY 72 # SUP 0.46 Upper QG2 THR 10 - HA MET 18 3.61 6 1.11 2.24 + + +++ * # peak 938 # SUP 2.32 QG2 THR 10 - HA ARG+ 47 # SUP 5.81 QD1 LEU 7 - HA MET 18 # SUP 0.31 HA MET 18 - QD1 LEU 50 # SUP 0.10 HA MET 18 - QD1 LEU 68 # SUP 0.23 HG3 GLN 56 - HN SER 95 # SUP 1.02 HB2 GLN 56 - HN SER 95 # SUP 1.65 HB VAL 43 - HN SER 95 # SUP 0.52 HB VAL 38 - HN SER 95 # SUP 0.18 HB2 LEU 28 - HN SER 95 # SUP 0.02 Upper HB2 TYR 22 - HG LEU 35 3.70 6 1.05 1.94 + + +* + + # peak 491 # SUP 3.52 HB2 TYR 22 - HB2 LEU 35 # SUP 2.36 HB2 TYR 22 - HB3 MET 46 # SUP 1.50 HB2 TYR 22 - HG2 LYS+ 32 # SUP 1.86 HB2 TYR 22 - HB2 LEU 50 # SUP 2.02 QG2 THR 10 - HN MET 18 # SUP 7.00 HN MET 18 - QG2 THR 62 # SUP 0.35 HN MET 18 - QG2 THR 106 # SUP 0.37 HN MET 18 - QG1 VAL 43 # SUP 0.43 HN MET 18 - QG1 VAL 38 # SUP 0.29 Angle PSI ASP- 6 116.00 142.00 19 14.18 26.33 ++++++++++++ ++*++++ Angle PHI LEU 7 235.00 273.00 7 6.82 25.02 + + + +++ * Angle PSI LEU 7 129.00 155.00 14 15.17 36.15 ++++ +++++++ ++ * Angle PHI GLU- 8 213.00 249.00 15 11.71 28.55 ++ +++++++ * ++ +++ Angle PSI GLU- 8 115.00 151.00 17 17.00 31.61 ++*++++++++++ ++ ++ Angle PHI ILE 9 234.00 264.00 16 15.63 46.91 ++++++++++++ ++ *+ Angle PSI ILE 9 110.00 144.00 12 11.22 38.86 ++++++ + + +*+ + Angle PHI THR 11 207.00 251.00 9 11.10 42.24 + +*+ + +++ + Angle PSI THR 11 144.00 166.00 16 18.64 48.15 ++++++++++ ++* +++ Angle PHI THR 14 243.00 267.00 6 3.58 18.26 ++ + + + * Angle PSI THR 14 129.00 157.00 6 2.81 12.09 + + * + ++ Angle PHI PHE 16 227.00 275.00 6 3.52 13.28 + * +++ + Angle PSI PHE 16 98.00 152.00 10 6.31 18.83 ++ * + + +++++ Angle PSI PRO 17 117.00 149.00 13 5.51 12.35 ++++ * +++ ++ +++ Angle PHI MET 18 227.00 275.00 6 3.00 13.53 + ++*+ + Angle PSI MET 18 123.00 159.00 9 5.34 15.48 + +*++ + ++ + Angle PHI GLU- 19 246.00 282.00 12 9.40 29.79 *+++ + ++ ++ ++ + Angle PSI GLU- 19 121.00 145.00 19 15.80 35.82 +++++++*++++++ +++++ Angle PHI LYS+ 21 245.00 265.00 14 12.31 42.58 + + ++ + ++++++++* Angle PSI LYS+ 21 117.00 149.00 7 3.95 11.72 + + + * ++ + Angle PSI PRO 23 116.00 148.00 8 3.49 13.09 + + + ++ + * + Angle PHI LEU 28 287.00 307.00 17 10.10 21.54 + + ++++++++++ ++++* Angle PSI LEU 28 317.00 337.00 8 4.67 16.92 + * ++ + ++ + Angle PHI ASN 29 285.40 305.40 6 5.57 20.10 + + + + * + Angle PSI ASN 29 308.80 328.80 8 5.20 13.35 * ++ + +++ + Angle PHI ASP- 30 284.00 304.00 16 14.11 33.98 +++++++ +++++*++ + Angle PHI LEU 31 283.30 303.30 9 6.01 18.51 + + ++ + + + *+ Angle PSI LEU 31 311.50 331.50 7 4.16 15.41 ++++ + *+ Angle PHI LYS+ 32 284.90 304.90 6 3.51 18.61 *++ + ++ Angle PSI LYS+ 32 308.50 328.50 7 4.77 20.75 ++ *+ + + + Angle PHI LYS+ 33 281.00 301.00 9 5.28 20.54 + *+ + + ++ ++ Angle PSI LYS+ 33 315.00 335.00 14 8.26 21.66 ++++++ +*++++++ Angle PHI LEU 35 283.00 303.00 12 10.07 28.23 ++++ + + *+++++ Angle PSI LEU 35 309.00 331.00 14 12.51 40.81 + ++++++ ++++ ++* Angle PHI GLU- 36 285.00 305.00 12 10.15 72.40 + +++++ + ++ + +* Angle PSI GLU- 36 308.00 328.00 13 8.20 29.41 + ++ +++ ++ +++ + * Angle PHI LEU 37 285.00 305.00 7 5.03 19.95 + ++ + ++* Angle PHI VAL 43 272.00 300.00 11 6.86 24.89 + ++++++++ *+ Angle PSI VAL 43 313.00 347.00 10 5.80 12.47 * +++ ++ + + + + Angle PHI ASP- 44 263.00 299.00 18 12.34 21.01 +++++ +++++++++++ +* Angle PHI MET 46 217.00 263.00 9 8.05 28.16 +++* ++++ + Angle PSI MET 46 113.00 153.00 6 3.82 25.81 + + + *+ + Angle PHI ARG+ 47 230.00 266.00 7 6.11 41.96 + ++ + * + + Angle PSI ARG+ 47 121.00 141.00 12 9.42 23.66 ++ + ++ ++*++++ Angle PSI ILE 48 120.00 140.00 19 22.68 54.84 ++++++++++*+ +++++++ Angle PHI GLN 49 217.00 247.00 10 6.97 21.42 ++ + +++*++ + Angle PSI GLN 49 140.00 160.00 17 23.55 44.17 ++++++++ + ++++++*+ Angle PHI LEU 50 223.00 251.00 10 7.83 27.13 *+++ + + ++ + + Angle PSI LEU 50 110.00 132.00 6 5.06 22.42 + + ++ *+ Angle PSI PHE 51 123.00 169.00 9 4.87 18.69 ++ + ++ *+++ Angle PHI LEU 57 278.00 302.00 8 3.93 14.85 + + + + +++ * Angle PHI LYS+ 58 256.00 276.00 10 6.00 21.83 ++ ++ ++*+++ Angle PHI GLU- 60 237.00 259.00 17 11.76 31.84 +++ ++++++++ +++*++ Angle PSI GLU- 60 116.00 148.00 11 10.32 46.25 ++ +*+++++ + + Angle PHI THR 62 83.00 103.00 13 9.59 36.74 +++*+ +++ + + +++ Angle PSI THR 62 358.00 18.00 8 3.79 15.11 + +++*+ ++ Angle PHI SER 67 226.00 284.00 11 7.33 22.37 + ++ + +++++* + Angle PSI SER 67 151.00 179.00 15 15.21 46.13 ++ ++ +++++++++ *+ Angle PHI LEU 68 289.00 309.00 19 12.66 22.72 +++++++++++++++++*+ Angle PHI LYS+ 69 285.00 305.00 8 4.91 20.18 + + * + + +++ Angle PHI ASP- 70 282.00 302.00 12 10.04 45.83 +++++++ + + +*+ Angle PSI LEU 71 347.00 19.00 14 15.36 50.08 +++ ++ +++ + * ++++ Angle PSI TYR 77 118.00 156.00 20 16.14 34.87 ++++++++++++*+++++++ Angle PHI ARG+ 78 222.00 254.00 9 4.88 17.05 +* ++ ++ +++ Angle PSI ARG+ 78 122.00 154.00 10 6.31 21.67 + + + + + ++ +*+ Angle PHI ILE 79 234.00 258.00 10 5.36 18.45 +++ + + +++* + Angle PSI ILE 79 115.00 135.00 10 7.81 30.72 +++ +++ +* ++ Angle PSI HIS 80 118.00 146.00 6 3.20 17.52 + + + + * + Angle PHI ALA 81 234.00 262.00 11 8.93 28.13 ++ + + +++ +*++ Angle PSI ALA 81 116.00 148.00 15 11.54 29.61 ++ +++ + ++++*++ ++ Angle PSI VAL 82 134.00 162.00 8 4.41 15.09 ++ ++ + * + + Angle PHI ASP- 83 255.00 281.00 18 16.87 32.99 +++*+++++++++++ + ++ Angle PSI ASP- 83 112.00 140.00 20 23.56 37.67 +++++++++++++++++++* Angle PHI THR 85 268.00 296.00 6 4.42 25.53 ++* ++ + Angle PHI ASN 88 261.00 295.00 7 4.03 11.71 ++ + + * ++ Angle PSI ASN 88 124.00 160.00 8 5.76 21.99 ++ * ++++ + 17 violated distance constraints. 76 violated angle constraints. RMSDs for residues 1..95: Average backbone RMSD to mean : 3.44 +/- 0.89 A (2.34..5.08 A) Average heavy atom RMSD to mean : 3.90 +/- 0.91 A (2.72..5.44 A)