Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 356.20 17 226.0 2.99 209 122.9 1.08 76 1625.9110.99 2 384.53 17 238.3 2.56 255 141.1 1.06 71 1588.9108.96 3 386.23 23 227.8 2.52 251 149.0 0.86 78 1778.4 80.55 4 404.19 30 231.6 3.05 241 137.8 0.77 71 1670.4139.17 5 409.65 24 261.2 2.84 269 144.5 1.06 70 1418.7 68.69 6 409.76 20 228.3 2.55 309 158.8 0.98 73 1817.5 78.16 7 419.67 25 249.7 3.22 248 140.1 0.77 78 1692.0 91.02 8 427.31 28 232.8 2.71 308 173.0 1.00 80 1853.0 64.47 9 428.71 23 246.4 3.41 306 161.3 0.96 66 1428.0 82.04 10 434.04 25 260.3 2.74 302 160.2 0.80 71 1745.0 72.81 11 442.50 26 255.8 3.27 295 164.2 0.92 69 1691.1 77.25 12 450.56 29 255.0 2.64 266 149.1 1.05 73 1986.6 78.84 13 453.22 27 267.9 2.94 302 166.6 1.02 67 1607.4 70.96 14 453.72 28 254.7 2.85 289 162.4 1.22 74 1810.2 72.87 15 455.25 30 258.5 3.16 306 177.4 1.04 67 1425.4 68.76 16 467.82 33 242.3 3.36 328 190.9 1.17 74 1673.6 84.83 17 472.12 33 261.4 2.45 321 172.9 0.88 76 2026.7 85.50 18 472.52 35 258.1 2.98 340 188.1 1.23 79 1677.7 60.40 19 473.58 24 265.8 2.76 344 188.9 1.03 69 1802.7 82.04 20 478.09 30 265.2 3.03 391 199.6 0.99 74 1626.0 85.44 Ave 433.98 26 249.4 2.90 294 162.4 0.99 73 1697.3 83.19 +/- 33.37 5 13.7 0.28 41 19.8 0.13 4 161.2 17.87 Min 356.20 17 226.0 2.45 209 122.9 0.77 66 1418.7 60.40 Max 478.09 35 267.9 3.41 391 199.6 1.23 80 2026.7139.17 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 HA THR 95 - HN VAL 105 2.87 6 1.14 2.06 + + * + + + # peak 287 # SUP 2.11 HN VAL 94 - HA THR 95 # SUP 1.44 HN LEU 67 - HA THR 95 # SUP 0.57 HN GLY 58 - HA THR 95 # SUP 0.38 HA THR 95 - HN THR 106 # SUP 0.12 Upper HA ARG+ 53 - HB3 GLU- 54 3.06 11 1.46 2.40 +*++ + +++ + ++ # peak 938 # SUP 1.71 HA ARG+ 53 - HD3 LYS+ 63 # SUP 0.49 HA ARG+ 53 - HB3 GLN 102 # SUP 0.09 HA ARG+ 53 - HB3 CYS 123 # SUP 0.02 HG2 GLU- 18 - HA ARG+ 53 # SUP 0.02 HA ARG+ 53 - HB3 MET 118 # SUP 0.02 Upper HA GLU- 56 - HG3 GLU- 64 3.02 10 1.41 1.60 ++*+ + + ++ ++ # peak 991 # SUP 0.87 HA SER 85 - HB2 PRO 86 # SUP 2.97 HG3 GLU- 64 - HA LYS+ 108 # SUP 0.44 HA SER 85 - HB3 PRO 86 # SUP 3.67 HG3 GLU- 64 - HA GLU- 75 # SUP 0.15 HA GLU- 56 - HA1 GLY 58 # SUP 1.91 HA ARG+ 84 - HB2 PRO 86 # SUP 0.48 HA1 GLY 58 - HA ARG+ 84 # SUP 0.65 HA GLU- 56 - HB3 PRO 86 # SUP 0.73 HG3 GLU- 64 - HA SER 85 # SUP 0.02 HG3 GLU- 64 - HA ARG+ 84 # SUP 0.02 Upper HA ALA 91 - HA ALA 93 4.16 10 1.32 2.53 + *++ + + +++ + # peak 1246 # SUP 0.62 HA ALA 91 - HA1 GLY 114 # SUP 0.02 HA LYS+ 44 - HA ALA 91 # SUP 0.02 HB3 SER 77 - HA ALA 91 # SUP 0.02 HA ALA 91 - HA VAL 122 # SUP 0.02 HA ALA 91 - HB3 CYS 121 # SUP 0.02 HA LEU 74 - HA ALA 91 # SUP 0.02 Upper HB3 LEU 67 - HG LEU 74 3.45 6 1.10 1.91 * +++ + + # peak 1365 # SUP 4.69 HB3 LEU 67 - HB ILE 68 # SUP 2.35 Upper QD1 LEU 23 - QG1 VAL 99 3.07 7 0.90 2.66 + ++ * +++ # peak 3024 # SUP 1.74 QG1 VAL 99 - QD1 ILE 101 # SUP 0.26 Upper HA2 GLY 26 - HB THR 61 2.55 16 1.67 2.30 ++++* ++ +++ ++++++ # peak 3343 # SUP 0.22 HA LYS+ 60 - HB THR 61 # SUP 1.83 HA1 GLY 26 - HB THR 61 # SUP 0.02 Upper HA ILE 101 - HN ALA 103 2.76 19 2.28 2.94 +++++++++++*+++++++ # peak 57 # SUP 2.25 HA ILE 100 - HN ALA 103 # SUP 0.93 HA VAL 99 - HN ALA 103 # SUP 0.20 Upper HN MET 97 - HA HIS+ 98 3.66 6 1.29 2.12 ++ + + + * # peak 71 # SUP 1.26 HA ALA 33 - HN MET 97 # SUP 1.36 Upper HA LEU 90 - HN ALA 93 3.48 8 1.24 2.45 + * + ++ +++ # peak 291 # SUP 0.90 HN ALA 93 - HA THR 106 # SUP 0.08 HN ALA 93 - HA PRO 104 # SUP 0.02 HA ILE 29 - HN ALA 93 # SUP 0.02 HN ALA 93 - HA PRO 112 # SUP 0.02 Upper HA ALA 91 - HN VAL 94 2.80 8 1.09 2.37 + *+ + + + ++ # peak 507 # SUP 2.39 HD3 PRO 59 - HN VAL 94 # SUP 1.72 HA SER 85 - HN VAL 94 # SUP 0.34 HA LEU 90 - HN VAL 94 # SUP 0.77 HA ARG+ 84 - HN VAL 94 # SUP 0.29 HA VAL 65 - HN VAL 94 # SUP 0.25 HA PRO 59 - HN VAL 94 # SUP 0.93 HA GLU- 75 - HN VAL 94 # SUP 0.23 HA PRO 52 - HN VAL 94 # SUP 0.19 HN VAL 94 - HA THR 106 # SUP 0.32 HN VAL 94 - HA2 GLY 114 # SUP 0.33 Upper HA THR 95 - HN VAL 105 2.82 6 1.16 2.13 + + * + + + # peak 555 # SUP 2.11 HA LYS+ 60 - HN VAL 105 # SUP 0.86 HA TRP 51 - HN VAL 105 # SUP 0.25 HA SER 88 - HN VAL 105 # SUP 0.28 HN VAL 94 - HA THR 95 # SUP 1.44 HA ASN 57 - HN VAL 105 # SUP 0.13 HA ASN 57 - HN VAL 94 # SUP 0.19 Upper HA ASN 76 - HN VAL 80 3.50 6 0.99 1.98 + + * + ++ # peak 660 # SUP 0.68 HA LYS+ 55 - HN VAL 80 # SUP 0.53 HN VAL 80 - HA CYS 123 # SUP 0.33 HA SER 77 - HN VAL 80 # SUP 0.33 Upper HG LEU 23 - HN LYS+ 81 3.16 10 1.42 2.18 + +++ ++* ++ + # peak 718 # SUP 0.69 HD3 LYS+ 32 - HN LYS+ 81 # SUP 0.81 HG3 LYS+ 78 - HN LYS+ 81 # SUP 0.19 HB3 ARG+ 22 - HN LYS+ 81 # SUP 1.09 HD3 LYS+ 32 - HN THR 106 # SUP 0.27 HB2 LEU 67 - HN LYS+ 81 # SUP 0.02 HN LYS+ 81 - HB ILE 100 # SUP 0.02 HN LYS+ 81 - HG12 ILE 101 # SUP 0.02 HG3 LYS+ 78 - HN THR 106 # SUP 0.02 Upper HG2 PRO 59 - HN VAL 65 3.37 8 1.25 2.55 + + + + *++ + # peak 742 # SUP 1.46 QG2 ILE 48 - HN VAL 65 # SUP 0.58 HN VAL 65 - HG LEU 67 # SUP 0.41 HG12 ILE 19 - HN VAL 65 # SUP 0.42 HN VAL 65 - QG2 VAL 94 # SUP 0.24 HN VAL 65 - QG2 ILE 101 # SUP 0.14 QD1 ILE 19 - HN VAL 65 # SUP 0.17 Upper HN THR 46 - HA ILE 48 4.39 15 1.83 3.12 + ++++*++ +++++ ++ # peak 1171 # SUP 1.34 HN THR 46 - HD2 PRO 52 # SUP 0.39 Upper HA ARG+ 22 - HN ILE 29 3.49 6 1.12 2.85 + + +* + + # peak 395 # SUP 1.49 HG2 GLU- 18 - HN GLU- 75 # SUP 0.57 HG2 GLU- 18 - HN LYS+ 113 # SUP 1.24 HB3 GLU- 54 - HN GLU- 75 # SUP 0.28 HB2 LEU 23 - HN LYS+ 113 # SUP 0.55 HN GLU- 75 - HB3 CYS 123 # SUP 0.02 HN GLU- 75 - HB3 MET 118 # SUP 0.02 HN GLU- 75 - HG3 LYS+ 120 # SUP 0.02 Upper HN LEU 43 - HB ILE 68 2.75 6 0.97 2.13 +*+ + + + # peak 2114 # SUP 3.08 HB ILE 68 - HN LYS+ 72 # SUP 0.56 HG3 LYS+ 110 - HG3 MET 118 # SUP 0.62 HG2 LYS+ 110 - HG3 MET 118 # SUP 0.33 HB ILE 100 - HG3 MET 118 # SUP 0.11 HG3 LYS+ 78 - HG3 MET 118 # SUP 0.02 HG12 ILE 101 - HG3 MET 118 # SUP 0.02 HB2 LEU 67 - HG3 MET 118 # SUP 0.02 HG LEU 23 - HG3 MET 118 # SUP 0.02 HB3 LEU 17 - HG3 MET 118 # SUP 0.02 HD3 LYS+ 32 - HG3 MET 118 # SUP 0.02 Upper HD3 LYS+ 32 - HN LYS+ 55 3.38 7 1.25 3.22 ++ + +*++ # peak 776 # SUP 1.27 HB3 LYS+ 32 - HN LYS+ 55 # SUP 0.84 HN LYS+ 55 - HG3 LYS+ 110 # SUP 0.28 HN LYS+ 55 - HG2 LYS+ 110 # SUP 0.28 HB3 LEU 17 - HN LYS+ 55 # SUP 0.13 HN LYS+ 44 - HB VAL 80 # SUP 1.35 HN LYS+ 44 - HA1 GLY 58 # SUP 1.46 HN LYS+ 44 - HG2 GLU- 56 # SUP 0.75 HN LYS+ 44 - HG3 GLU- 75 # SUP 0.15 Angle PSI LEU 17 116.00 146.00 12 10.67 36.59 ++++ ++ + ++*+ + Angle PHI ILE 19 239.00 273.00 14 12.31 34.37 + + +++++ *+++ +++ Angle PSI ILE 19 124.00 144.00 16 22.59 70.96 +++ ++++ ++* ++++++ Angle PHI LYS+ 20 204.00 242.00 14 16.31 39.44 ++*++ + + ++ ++++ + Angle PSI LYS+ 20 128.00 162.00 11 13.16 35.31 + ++ + +++* + ++ Angle PHI PHE 21 237.00 261.00 16 19.19 58.87 +++++++ + + *+++ +++ Angle PSI PHE 21 106.00 132.00 12 19.06 53.72 +++++ + *+ ++++ Angle PHI ARG+ 22 225.00 267.00 15 17.16 47.32 ++++++*++++ ++ ++ Angle PSI ARG+ 22 107.00 141.00 14 12.64 35.15 +++ ++++++ + + *++ Angle PHI THR 24 276.00 298.00 15 12.10 46.49 + + ++ + +++++++++* Angle PSI THR 24 313.00 345.00 8 6.57 28.59 + + + + ++ * + Angle PHI ASP- 25 248.00 276.00 14 11.83 37.07 +* +++++ +++ ++++ Angle PSI ASP- 25 359.00 25.00 17 15.81 34.45 ++++++ +++++ ++ ++*+ Angle PHI ASP- 28 210.00 256.00 8 7.02 26.49 + + + + *++ + Angle PSI ASP- 28 127.00 157.00 12 13.71 71.99 + + + ++ + +++*+ + Angle PHI ILE 29 214.00 268.00 10 10.19 32.28 + + + ++++ *+ + Angle PSI ILE 29 109.00 149.00 13 13.45 57.10 +*++ ++ +++++ ++ Angle PSI PRO 31 128.00 150.00 14 18.30 57.22 + ++ +++ *++++++ + Angle PHI LYS+ 32 205.00 253.00 9 11.49 46.62 + + ++++* + + Angle PSI LYS+ 32 137.00 157.00 18 25.87 54.24 ++++++++++* ++ +++++ Angle PHI ALA 33 246.00 278.00 19 26.87 53.51 +++++*+++++++++++++ Angle PSI ALA 33 120.00 148.00 15 16.66 44.59 ++++ ++++++ + ++*+ Angle PSI PHE 34 116.00 164.00 14 8.88 31.17 +++++ + ++ + *+++ + Angle PSI PRO 35 119.00 149.00 11 6.45 14.19 + +*+ ++ ++ + ++ Angle PHI THR 38 261.00 293.00 12 7.35 17.29 +++ ++* ++++ ++ Angle PSI THR 38 113.00 153.00 9 5.80 16.84 + ++ + +++ + * Angle PHI VAL 40 282.00 302.00 6 4.41 12.45 + + ++ + * Angle PSI VAL 40 319.00 339.00 9 5.22 14.35 + ++++*+ + + Angle PHI SER 41 281.00 301.00 11 6.70 23.13 +++++ ++ +* + + Angle PSI SER 41 309.00 329.00 13 13.95 57.46 + +++++*+++ + ++ Angle PHI ALA 42 282.00 302.00 13 10.05 56.66 ++ ++ *+ ++++++ + Angle PSI ALA 42 314.00 334.00 13 14.36 56.81 + +++* + ++ +++++ Angle PHI LEU 43 283.00 303.00 10 12.17 55.68 + ++*++ + + + + Angle PSI LEU 43 314.00 338.00 15 20.85 91.02 ++++ *++ + +++++++ Angle PHI LYS+ 44 263.00 301.00 9 7.26 30.01 +++++ + * + + Angle PSI LYS+ 44 314.00 10.00 16 28.32 59.65 +++ +++ ++ +++ +++*+ Angle PHI GLU- 45 283.00 303.00 14 23.21 85.50 ++++++ + +++ *+++ Angle PSI GLU- 45 311.00 337.00 18 26.51 69.39 ++++ + +++++++++*+++ Angle PHI THR 46 286.00 306.00 17 28.38 90.74 +*+ ++++++++++++ + + Angle PSI THR 46 307.00 333.00 15 18.94 45.75 +++++ + ++++++ *++ Angle PHI VAL 47 286.00 306.00 18 25.49 52.36 +++++*+ ++++++ +++++ Angle PSI VAL 47 304.00 324.00 12 17.02 67.01 + ++++ + + *+ +++ Angle PHI ILE 48 291.00 311.00 13 15.80 68.76 ++ ++ ++ + *+++++ Angle PSI ILE 48 308.00 328.00 11 13.04 58.77 + +* ++ ++ +++ + Angle PHI TRP 51 251.00 281.00 10 8.39 28.70 ++ ++ + * ++++ Angle PSI TRP 51 110.00 138.00 13 15.72 45.89 ++ +++++* +++++ Angle PHI ARG+ 53 285.00 305.00 14 10.28 27.24 +++++ ++++++*+ + Angle PSI ARG+ 53 314.00 334.00 16 25.19 62.60 ++++++ + ++ ++++* ++ Angle PHI GLU- 54 256.00 286.00 18 23.01 45.41 +++++*++++++++ ++ ++ Angle PSI GLU- 54 331.00 13.00 10 7.26 23.79 *++ + ++++ + + Angle PHI THR 61 232.00 276.00 17 23.72 48.07 ++ *+++++ ++ +++++++ Angle PSI THR 61 147.00 175.00 13 11.87 44.02 +++ *+ ++++ ++ + + Angle PHI VAL 62 289.00 309.00 6 5.13 21.26 + + + + + * Angle PSI VAL 62 316.00 336.00 11 9.52 38.31 + + ++ ++ + +* ++ Angle PHI VAL 65 225.00 259.00 11 8.75 29.39 + ++ ++ + + +*+ + Angle PSI VAL 65 92.00 130.00 10 15.34 58.39 +++ ++ + * + ++ Angle PHI LYS+ 66 235.00 281.00 12 15.89 48.19 + +++ + +++ +*++ Angle PSI LYS+ 66 118.00 152.00 13 12.18 31.48 + ++++++++ + + * + Angle PHI LEU 67 223.00 259.00 16 18.99 46.28 + ++++++++ +++* +++ Angle PSI LEU 67 135.00 155.00 17 24.17 49.36 ++ +*+++++++++++ + + Angle PHI ILE 68 227.00 253.00 16 23.94 79.87 + +++++++ ++ + +++*+ Angle PSI ILE 68 110.00 146.00 15 19.30 58.58 + +++ +++*++ +++++ Angle PHI SER 69 218.00 274.00 10 11.74 78.84 ++ + + +* ++++ Angle PSI SER 69 110.00 134.00 9 8.77 33.51 ++ + +* + + ++ Angle PHI LYS+ 72 235.00 261.00 10 9.83 38.99 ++ + +* ++ + ++ Angle PSI LYS+ 72 116.00 150.00 9 7.61 34.88 ++ + + + +* + + Angle PHI VAL 73 244.00 278.00 11 10.00 34.18 +++++*++ + ++ Angle PSI VAL 73 107.00 137.00 13 10.74 34.89 +++ +++ + ++*+++ Angle PHI ASN 76 276.00 300.00 13 6.71 14.05 + ++ + ++++* ++++ Angle PSI ASN 76 320.00 344.00 17 10.02 21.34 ++++++ + +++ *++++++ Angle PHI THR 79 222.00 272.00 13 10.76 21.01 +++ + +* +++ +++ + Angle PSI THR 79 148.00 174.00 14 18.40 72.87 +++ ++ ++ +* +++++ Angle PHI VAL 80 284.00 304.00 9 5.41 19.54 + +++ + +*+ + Angle PSI VAL 80 313.00 333.00 17 14.65 30.54 +++++++++ +++*+++ + Angle PHI LYS+ 81 287.00 307.00 11 12.19 70.01 + +++++*+ +++ Angle PSI LYS+ 81 309.00 331.00 12 7.96 19.25 ++ ++ ++ + +*++ + Angle PHI ARG+ 84 239.00 303.00 7 7.99 30.95 + ++ + + + * Angle PSI ARG+ 84 118.00 162.00 12 12.17 44.35 + + * +++ +++++ + Angle PHI SER 85 256.00 276.00 13 17.66 54.96 ++ ++ + +* +++ + ++ Angle PSI SER 85 113.00 153.00 12 8.71 46.08 + ++*+++ + + ++ + Angle PHI LEU 90 254.00 298.00 12 9.69 48.83 ++ ++ ++ +++ +*+ Angle PSI LEU 90 119.00 151.00 6 3.25 12.38 + ++ *++ Angle PHI GLY 92 77.00 97.00 10 8.47 25.67 + + ++ + + *+ ++ Angle PSI GLY 92 349.00 11.00 12 12.90 31.77 +++ ++++ +++* + Angle PHI ALA 93 251.00 297.00 17 33.04 82.06 +++++ *+++++++++ ++ Angle PSI ALA 93 109.00 151.00 17 24.19 54.82 ++++++++ ++++ ++ ++* Angle PHI VAL 94 245.00 279.00 12 12.88 47.05 + ++ + + ++++ +* + Angle PSI VAL 94 119.00 147.00 18 14.88 27.32 ++ ++++++++*+++++ ++ Angle PSI THR 95 113.00 139.00 17 30.62 82.04 ++++++ +++++ +++++* Angle PHI THR 96 246.00 294.00 14 18.31 56.13 +++*++ ++ + +++++ Angle PSI THR 96 116.00 146.00 16 26.45 80.55 ++*+ ++ ++++++++ ++ Angle PHI MET 97 248.00 292.00 18 26.00 61.67 ++++ +++++ ++*++++++ Angle PSI MET 97 120.00 166.00 15 18.98 61.01 +++* +++++++++ ++ Angle PHI HIS+ 98 248.00 288.00 12 9.63 47.02 + +* ++ + + +++ ++ Angle PSI HIS+ 98 121.00 149.00 18 48.51 110.99 *++ ++++++ +++++++++ Angle PHI VAL 99 242.00 268.00 16 20.98 43.96 ++++++++ *++ + +++ + Angle PSI VAL 99 121.00 143.00 15 32.10 73.93 ++ +++++ +* ++++++ Angle PHI ILE 100 227.00 273.00 15 18.87 50.39 +++++ +++ ++ +++* + Angle PSI ILE 100 113.00 143.00 19 44.78 139.17 +++*+++++++++ ++++++ Angle PHI ILE 101 252.00 274.00 19 38.43 68.02 +++++++*+++++++++++ Angle PSI ILE 101 107.00 131.00 14 13.79 41.69 ++++ ++++ ++ * +++ Angle PHI GLN 102 231.00 287.00 14 16.30 51.42 + +++++++*+ ++ + + Angle PSI GLN 102 122.00 152.00 19 25.49 61.86 *+++++++++++ +++++++ Angle PHI VAL 105 255.00 287.00 12 10.90 32.24 + + +++ ++ + +++ * Angle PSI VAL 105 109.00 151.00 9 7.30 27.50 ++ * + + ++++ Angle PHI THR 106 251.00 289.00 6 3.54 15.64 *+ + ++ + Angle PSI THR 106 112.00 150.00 8 6.23 29.95 + +++*+++ Angle PHI VAL 122 258.00 290.00 6 4.62 24.44 ++ + + * + Angle PSI VAL 122 114.00 166.00 6 3.30 14.01 + + + ++* Angle PHI SER 124 248.00 298.00 9 6.30 19.74 ++ +* + + + ++ 19 violated distance constraints. 110 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 7.38 +/- 0.87 A (6.00..9.14 A) Average heavy atom RMSD to mean : 8.02 +/- 0.91 A (6.47..9.69 A)