Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 362.77 21 224.9 2.44 205 120.9 0.84 65 1592.7 68.59 2 365.11 22 222.0 3.04 249 138.3 0.93 68 1420.1 99.59 3 370.11 23 236.8 3.31 240 130.1 0.80 70 1499.1 75.52 4 393.37 22 226.2 3.61 278 144.6 1.03 68 1521.6 65.97 5 394.39 24 229.0 3.39 248 139.1 0.75 77 1790.0 80.33 6 395.52 25 229.2 3.01 210 119.8 0.86 74 1772.0 60.65 7 397.25 28 232.0 3.16 279 149.9 1.00 70 1436.6 76.43 8 398.35 31 243.8 2.80 261 142.3 0.92 64 1465.9 58.41 9 398.51 27 227.6 3.44 267 144.6 0.81 75 1654.0114.07 10 404.85 24 231.3 2.81 227 128.5 1.11 65 1752.4120.59 11 405.69 31 241.8 2.57 258 146.4 0.96 75 1684.6 56.30 12 409.31 23 232.6 3.11 284 151.7 1.02 73 1769.8 75.48 13 412.97 23 233.0 3.11 234 138.7 1.09 68 1649.8 84.31 14 417.58 27 241.9 2.76 323 166.2 0.79 68 1604.7 57.02 15 418.21 27 239.3 2.97 285 157.4 0.98 71 1566.1 57.05 16 420.06 25 248.4 2.79 293 154.9 0.89 72 1600.2 67.86 17 426.46 27 244.6 3.41 300 164.3 1.19 76 1533.7 75.25 18 426.51 31 243.6 2.61 287 159.4 1.16 70 1602.2 59.12 19 430.37 32 249.3 2.78 288 160.3 1.27 63 1434.3 58.43 20 433.01 35 248.9 2.88 297 157.9 1.08 60 1412.3 63.64 Ave 404.02 26 236.3 3.00 266 145.8 0.98 70 1588.1 73.73 +/- 20.06 4 8.4 0.31 31 13.4 0.14 5 120.2 18.17 Min 362.77 21 222.0 2.44 205 119.8 0.75 60 1412.3 56.30 Max 433.01 35 249.3 3.61 323 166.2 1.27 77 1790.0120.59 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 ARG+ 53 - HB3 GLU- 54 3.06 9 1.36 2.33 + *+ + + +++ + # peak 938 # SUP 2.31 HA ARG+ 53 - HD3 LYS+ 63 # SUP 1.04 HB3 GLN 16 - HA ARG+ 53 # SUP 0.29 HA ARG+ 53 - HB3 GLN 102 # SUP 0.11 Upper HA ALA 91 - HA ALA 93 4.17 14 1.84 2.62 +++ + +++++ ++ ++ * # peak 1246 # SUP 0.59 HA LYS+ 44 - HA ALA 91 # SUP 0.02 HB3 SER 77 - HA ALA 91 # SUP 0.02 HA LEU 74 - HA ALA 91 # SUP 0.02 Upper HA2 GLY 26 - HB THR 61 2.55 18 1.96 3.01 ++ ++*++++++++++ +++ # peak 3343 # SUP 0.22 HA LYS+ 60 - HB THR 61 # SUP 1.82 HA ALA 37 - HB THR 61 # SUP 0.37 HA1 GLY 26 - HB THR 61 # SUP 0.02 HB THR 61 - HA SER 88 # SUP 0.13 Upper HG3 GLU- 45 - HA1 GLY 58 2.80 6 0.88 2.13 + + + * + + # peak 3647 # SUP 2.03 HG3 GLU- 45 - HG3 GLU- 56 # SUP 0.45 HG2 GLU- 45 - HG3 GLU- 56 # SUP 0.42 HG2 GLU- 45 - HA1 GLY 58 # SUP 1.17 HB3 LEU 43 - HG3 GLU- 45 # SUP 0.62 HG3 GLU- 45 - HB3 GLU- 75 # SUP 0.36 HB2 ASP- 28 - HG3 GLU- 45 # SUP 0.21 HG2 GLU- 45 - HB3 GLU- 75 # SUP 0.30 Upper HA ILE 101 - HN ALA 103 2.77 13 1.72 3.11 + ++++ +++*++ + + # peak 57 # SUP 2.29 HA ILE 100 - HN ALA 103 # SUP 0.97 HA ASN 76 - HN ALA 103 # SUP 0.16 Upper HA GLN 16 - HN MET 97 4.35 8 1.17 2.46 + ++ + + + * + # peak 70 # SUP 0.97 HA THR 61 - HN MET 97 # SUP 0.16 HN MET 97 - HA VAL 99 # SUP 0.18 HA ASN 89 - HN MET 97 # SUP 0.02 HA2 GLY 30 - HN MET 97 # SUP 0.11 HA TYR 83 - HN MET 97 # SUP 0.02 Upper HN MET 97 - HA HIS+ 98 3.67 9 1.39 2.03 ++ ++ +* + + + # peak 71 # SUP 1.26 HA ALA 33 - HN MET 97 # SUP 1.36 Upper HA THR 95 - HN VAL 105 2.83 13 1.56 2.23 + + + ++++ + + +++* # peak 555 # SUP 2.11 HA LYS+ 60 - HN VAL 105 # SUP 0.85 HA SER 88 - HN VAL 105 # SUP 0.56 HN VAL 94 - HA THR 95 # SUP 1.47 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 3.51 9 1.37 3.41 + + + +++*+ + # peak 660 # SUP 0.76 HA LYS+ 55 - HN VAL 80 # SUP 0.55 HA SER 77 - HN VAL 80 # SUP 0.36 HB THR 46 - HN VAL 80 # SUP 0.29 Upper HG LEU 23 - HN LYS+ 81 3.18 7 1.29 2.32 ++ * + + + + # peak 718 # SUP 0.71 HD3 LYS+ 32 - HN LYS+ 81 # SUP 0.76 HG3 LYS+ 78 - HN LYS+ 81 # SUP 0.19 HB3 ARG+ 22 - HN LYS+ 81 # SUP 1.13 HD3 LYS+ 32 - HN THR 106 # SUP 0.25 HG LEU 23 - HN THR 106 # SUP 0.08 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 3.39 8 1.42 2.19 *++ + ++ + + # peak 742 # SUP 1.44 QG2 ILE 48 - HN VAL 65 # SUP 0.58 HN VAL 65 - HG LEU 67 # SUP 0.42 HN VAL 65 - QG2 VAL 94 # SUP 0.42 HG12 ILE 19 - HN VAL 65 # SUP 0.34 HN VAL 65 - QG2 ILE 101 # SUP 0.13 HN VAL 65 - QD1 ILE 68 # SUP 0.52 QD1 ILE 19 - HN VAL 65 # SUP 0.09 Upper HN SER 27 - HA ILE 48 4.21 8 1.25 2.95 + * + ++ + ++ # peak 816 # SUP 3.18 HN SER 27 - HB3 SER 69 # SUP 0.25 HN SER 27 - HA1 GLY 30 # SUP 0.19 Upper HN THR 46 - HA ILE 48 4.41 13 1.67 3.02 ++*++ +++ + ++ + + # peak 1171 # SUP 1.36 HN THR 46 - HD2 PRO 52 # SUP 0.49 Upper HA THR 95 - HB3 PRO 104 3.00 6 1.12 2.54 ++ *+ ++ # peak 572 # SUP 1.13 HA THR 95 - HG2 PRO 104 # SUP 1.62 HA1 GLY 58 - HA THR 95 # SUP 0.55 HB2 GLN 16 - QB ALA 33 # SUP 1.45 QB ALA 33 - HB ILE 48 # SUP 0.40 Upper HN LEU 23 - HB3 GLU- 50 3.65 7 1.03 2.31 + + * ++ ++ # peak 1819 # SUP 0.71 HN LEU 23 - HB VAL 94 # SUP 0.40 HN LEU 23 - HB2 ARG+ 84 # SUP 0.34 HN LEU 23 - HB ILE 48 # SUP 0.48 HB2 GLN 16 - HN LEU 23 # SUP 0.29 HA ILE 48 - HG3 GLU- 56 # SUP 1.37 HA LYS+ 44 - HG3 GLU- 56 # SUP 0.39 HG3 GLU- 56 - HD2 PRO 86 # SUP 0.38 HG3 GLU- 56 - HD3 PRO 86 # SUP 0.39 HG3 GLU- 56 - HA VAL 87 # SUP 0.20 HG3 GLU- 56 - HB2 SER 85 # SUP 0.20 HG3 GLU- 56 - HB3 SER 88 # SUP 0.02 Upper HA ILE 48 - HD3 PRO 104 2.54 9 1.31 3.03 + +* + ++ + + + # peak 1191 # SUP 2.81 HG3 ARG+ 22 - HN VAL 99 # SUP 2.16 HG13 ILE 19 - HN VAL 99 # SUP 1.00 HG LEU 74 - HN VAL 99 # SUP 1.43 QB ALA 91 - HN VAL 99 # SUP 1.21 HB3 LYS+ 20 - HN VAL 99 # SUP 0.97 Upper HA ILE 48 - HD2 PRO 104 2.39 6 1.29 3.04 * + + + + + # peak 3308 # SUP 2.80 QD1 ILE 19 - HB THR 95 # SUP 1.88 QD1 ILE 19 - HA LYS+ 44 # SUP 1.05 QD1 ILE 19 - HB3 SER 77 # SUP 0.43 QD1 ILE 19 - HA1 GLY 92 # SUP 0.40 QD1 ILE 19 - HB THR 39 # SUP 0.13 HA LYS+ 44 - QD1 ILE 68 # SUP 0.02 Upper HD3 PRO 59 - HN THR 95 2.95 8 1.13 2.70 +*+ ++ + + + # peak 40 # SUP 1.94 HA VAL 65 - HN THR 95 # SUP 0.79 HA ARG+ 84 - HN THR 95 # SUP 0.68 HA ALA 91 - HN THR 95 # SUP 0.70 HA PRO 59 - HN THR 95 # SUP 1.06 HA SER 85 - HN THR 95 # SUP 0.44 HA GLU- 56 - HN THR 95 # SUP 0.25 HA GLU- 75 - HN THR 95 # SUP 0.14 HA ILE 48 - QD1 LEU 74 # SUP 0.44 Upper HN PHE 21 - HG LEU 74 3.24 7 1.13 2.79 + +++ * + + # peak 1029 # SUP 0.92 HN PHE 21 - QG2 VAL 99 # SUP 1.10 HN PHE 21 - QG1 VAL 99 # SUP 1.17 HN GLY 26 - HA ILE 48 # SUP 2.15 HN GLY 26 - HB3 SER 69 # SUP 0.41 HN GLY 26 - HA1 GLY 30 # SUP 0.50 Upper HA GLU- 18 - HB3 GLN 102 2.88 7 0.92 2.43 + + + ++ * + # peak 1114 # SUP 0.74 HA SER 49 - HB3 GLN 102 # SUP 0.53 HA PRO 59 - HB3 GLN 102 # SUP 0.72 HA GLU- 54 - HB3 GLN 102 # SUP 0.35 HB3 SER 49 - HB3 GLN 102 # SUP 0.27 HE1 TRP 51 - HA1 GLY 58 # SUP 1.67 HE1 TRP 51 - HA2 GLY 58 # SUP 1.48 HE3 LYS+ 32 - HE1 TRP 51 # SUP 0.52 HE1 TRP 51 - HB3 ASN 57 # SUP 0.64 HE1 TRP 51 - HB3 ASN 89 # SUP 0.09 Angle PHI LEU 17 229.00 273.00 11 9.15 30.55 + ++++ +++ * + + Angle PSI LEU 17 116.00 146.00 15 15.30 40.83 ++ ++ ++++*+++ +++ Angle PHI ILE 19 239.00 273.00 14 15.03 41.01 ++++ ++ ++*+++++ Angle PSI ILE 19 124.00 144.00 15 22.17 60.65 +++++*+++++ + +++ Angle PHI LYS+ 20 204.00 242.00 16 29.33 80.33 ++*++ +++++++++++ Angle PSI LYS+ 20 128.00 162.00 11 16.82 49.54 + + ++ ++ ++*++ Angle PHI PHE 21 237.00 261.00 12 17.81 59.38 ++* + +++++ + + + Angle PSI PHE 21 106.00 132.00 18 16.80 51.64 +++++ +++++++++++*+ Angle PHI ARG+ 22 225.00 267.00 11 12.97 58.61 ++ +++ +* + ++ + Angle PSI ARG+ 22 107.00 141.00 15 13.66 41.64 ++ ++++ + + *+++++ + Angle PHI THR 24 276.00 298.00 12 8.43 32.99 + +++++ ++ *++ + Angle PSI THR 24 313.00 345.00 7 5.55 40.28 + + +* + + + Angle PHI ASP- 25 248.00 276.00 7 5.70 23.91 +++ ++ + * Angle PSI ASP- 25 359.00 25.00 9 9.86 50.28 ++ + ++*+ + + Angle PHI ASP- 28 210.00 256.00 8 4.70 24.79 +++ + + + + * Angle PSI ASP- 28 127.00 157.00 15 22.56 67.86 + ++++ +++++*++++ Angle PHI ILE 29 214.00 268.00 11 8.57 36.55 + +++ ++++++* Angle PSI ILE 29 109.00 149.00 16 18.52 55.67 ++ +++++*+++++ ++ + Angle PSI PRO 31 128.00 150.00 17 25.57 114.07 +++++++ *++ ++++++ + Angle PHI LYS+ 32 205.00 253.00 8 11.52 55.84 + + + * +++ + Angle PSI LYS+ 32 137.00 157.00 15 15.26 33.88 ++++++ ++++ + * +++ Angle PHI ALA 33 246.00 278.00 16 22.71 42.68 ++ +++++++*+ ++ +++ Angle PSI ALA 33 120.00 148.00 11 11.92 32.17 ++ ++ ++ + * +++ Angle PHI PHE 34 222.00 260.00 7 5.13 24.26 + ++ + + + * Angle PSI PHE 34 116.00 164.00 6 7.77 55.68 + + ++ * + Angle PSI PRO 35 119.00 149.00 10 6.38 17.73 ++ + +*+ ++++ Angle PHI THR 38 261.00 293.00 12 7.53 29.39 ++ +++++++*+ + Angle PSI THR 38 113.00 153.00 14 10.05 30.05 + + +++ ++*+ +++++ Angle PHI VAL 40 282.00 302.00 8 5.88 27.61 + *+++ + + + Angle PSI VAL 40 319.00 339.00 13 9.39 31.69 +*++++ + ++++++ Angle PHI SER 41 281.00 301.00 16 14.27 47.56 +++++++ ++++++* ++ Angle PSI SER 41 309.00 329.00 11 9.45 39.26 * ++ + + + ++ +++ Angle PHI ALA 42 282.00 302.00 12 11.08 29.55 + * ++ +++ +++++ Angle PSI ALA 42 314.00 334.00 14 13.75 60.33 +++ +* +++ +++++ + Angle PHI LEU 43 283.00 303.00 16 11.46 42.31 +++++ + +++*++++++ Angle PSI LEU 43 314.00 338.00 16 25.39 95.31 + + +++ +*+++++ ++++ Angle PHI LYS+ 44 263.00 301.00 9 10.28 57.05 ++ + + ++* ++ Angle PSI LYS+ 44 314.00 10.00 17 31.45 76.43 +++ ++*++++++ ++ +++ Angle PHI GLU- 45 283.00 303.00 12 12.01 56.30 +++ ++++ *++++ Angle PSI GLU- 45 311.00 337.00 17 21.47 54.63 ++++++ ++++ ++*++++ Angle PHI THR 46 286.00 306.00 15 33.02 120.59 ++ ++ ++*++ + +++++ Angle PSI THR 46 307.00 333.00 10 13.25 39.93 + +++ + ++ ++* Angle PHI VAL 47 286.00 306.00 17 21.97 72.76 ++++* +++++ ++++ +++ Angle PSI VAL 47 304.00 324.00 14 18.27 57.38 +++ + + +++ +++ ++ * Angle PHI ILE 48 291.00 311.00 13 15.01 58.74 + + + ++++++*+++ Angle PSI ILE 48 308.00 328.00 15 10.81 34.30 +++ ++++ + +*++++ + Angle PHI TRP 51 251.00 281.00 7 8.20 35.46 + + + + ++ * Angle PSI TRP 51 110.00 138.00 11 11.63 44.59 ++ ++ ++ + + + * + Angle PHI ARG+ 53 285.00 305.00 16 19.49 44.35 ++++++++ *++ +++ + + Angle PSI ARG+ 53 314.00 334.00 18 29.61 59.12 ++ ++++ +++++++++*++ Angle PHI GLU- 54 256.00 286.00 15 23.71 63.64 + +++++ +++++++ + * Angle PSI GLU- 54 331.00 13.00 8 7.95 40.60 + +* ++ ++ + Angle PHI THR 61 232.00 276.00 20 27.14 58.41 +++++++*++++++++++++ Angle PSI THR 61 147.00 175.00 16 21.38 41.95 +++++*++++ ++++ ++ Angle PHI VAL 62 289.00 309.00 17 15.41 30.94 ++++++++++*+++ +++ Angle PSI VAL 62 316.00 336.00 6 4.88 19.64 + + + + +* Angle PHI VAL 65 225.00 259.00 14 13.40 32.75 *++ +++++ ++ ++ ++ Angle PSI VAL 65 92.00 130.00 11 14.88 44.45 + ++ ++ ++ * + ++ Angle PHI LYS+ 66 235.00 281.00 16 18.08 38.16 + ++++ +*++++ +++ ++ Angle PSI LYS+ 66 118.00 152.00 12 11.53 28.10 + *+++ + ++ + + ++ Angle PHI LEU 67 223.00 259.00 12 10.34 27.49 + +*+++ + + ++++ Angle PSI LEU 67 135.00 155.00 15 23.02 55.84 +*+++++ + +++ + +++ Angle PHI ILE 68 227.00 253.00 18 34.69 75.52 ++*+++++++++++++ ++ Angle PSI ILE 68 110.00 146.00 11 14.03 57.86 + + + *+++++ + + Angle PHI SER 69 218.00 274.00 14 13.60 35.32 ++* ++++ ++++ ++ + Angle PSI SER 69 110.00 134.00 15 12.08 29.05 + + ++++++ + +++++ * Angle PHI LYS+ 72 235.00 261.00 7 6.22 33.10 +* + + + ++ Angle PSI LYS+ 72 116.00 150.00 13 12.12 38.36 ++ +*+ +++++ ++ + Angle PHI VAL 73 244.00 278.00 9 10.46 59.11 ++ *+ +++ + + Angle PSI VAL 73 107.00 137.00 14 11.91 40.38 ++* +++ + ++ +++++ Angle PHI ASN 76 276.00 300.00 10 8.44 42.52 + ++++ +++ * + Angle PSI ASN 76 320.00 344.00 10 8.16 31.35 + ++++++*+ + Angle PHI THR 79 222.00 272.00 17 12.38 20.93 +++* +++++++++++ ++ Angle PSI THR 79 148.00 174.00 14 17.17 52.89 +++ + * ++ + +++++ + Angle PHI VAL 80 284.00 304.00 11 6.64 25.92 ++++ + +++* + + Angle PSI VAL 80 313.00 333.00 18 17.39 37.31 ++++++++ +++++ *++++ Angle PHI LYS+ 81 287.00 307.00 8 5.82 23.11 ++ + * + + + + Angle PSI LYS+ 81 309.00 331.00 10 5.61 20.24 +++ + + ++++ * Angle PHI ARG+ 84 239.00 303.00 7 4.71 23.69 ++ + + + * + Angle PSI ARG+ 84 118.00 162.00 7 5.36 22.48 + + ++ * + + Angle PHI SER 85 256.00 276.00 10 5.04 16.15 +++ + + * + +++ Angle PSI SER 85 113.00 153.00 8 6.09 29.53 +++ ++*+ + Angle PHI LEU 90 254.00 298.00 7 5.62 23.51 ++ + + + * + Angle PSI LEU 90 119.00 151.00 6 3.72 15.26 + + ++ +* Angle PHI GLY 92 77.00 97.00 18 16.89 46.97 +++++*++++++ ++ ++++ Angle PSI GLY 92 349.00 11.00 16 15.77 40.67 + ++++++++++++ ++ * Angle PHI ALA 93 251.00 297.00 18 28.17 58.21 + ++*+++++++++ +++++ Angle PSI ALA 93 109.00 151.00 19 27.20 56.60 +++++++++ ++++*+++++ Angle PHI VAL 94 245.00 279.00 16 14.30 35.60 ++++++ ++++ + +++*+ Angle PSI VAL 94 119.00 147.00 17 20.40 38.25 + +++++++ +++*+++++ Angle PSI THR 95 113.00 139.00 10 13.18 52.14 *+++ + + +++ + Angle PHI THR 96 246.00 294.00 11 13.27 50.43 +* ++++ + + + ++ Angle PSI THR 96 116.00 146.00 17 28.05 57.00 ++++ *++++++++ ++++ Angle PHI MET 97 248.00 292.00 14 25.78 57.76 ++ ++ ++* +++++++ Angle PSI MET 97 120.00 166.00 17 22.74 50.85 +++++++ ++++*++++ + Angle PHI HIS+ 98 248.00 288.00 13 17.49 63.54 +++ +++ + +++*++ Angle PSI HIS+ 98 121.00 149.00 16 27.86 75.48 +++ +++++++* + +++ + Angle PHI VAL 99 242.00 268.00 13 18.36 62.18 ++++ ++*+++++ + Angle PSI VAL 99 121.00 143.00 18 19.99 52.07 +*++++++++++ +++++ + Angle PHI ILE 100 227.00 273.00 11 11.07 50.19 +*+++ + + + + + + Angle PSI ILE 100 113.00 143.00 17 21.52 58.64 *++++++ + ++++ +++++ Angle PHI ILE 101 252.00 274.00 15 16.86 46.69 ++++ +++++ +++ ++ * Angle PSI ILE 101 107.00 131.00 16 16.75 40.64 + +*++++++ +++ + +++ Angle PHI GLN 102 231.00 287.00 13 11.57 35.44 ++++ + *++ +++ ++ Angle PSI GLN 102 122.00 152.00 11 15.86 99.59 +*++ + +++ ++ + Angle PHI VAL 105 255.00 287.00 11 9.73 36.10 + + +*+ ++ + ++ + Angle PSI VAL 105 109.00 151.00 7 7.70 53.63 + + + +* + + Angle PHI THR 106 251.00 289.00 6 6.16 40.83 +*+ ++ + 20 violated distance constraints. 108 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 7.39 +/- 1.04 A (5.59..9.40 A) Average heavy atom RMSD to mean : 8.01 +/- 0.98 A (6.34..10.00 A)