Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 289.99 15 178.5 2.76 175 104.9 0.87 71 1441.3 55.53 2 318.75 24 210.6 3.11 214 122.1 0.89 55 1086.0 57.62 3 320.14 25 202.7 2.92 170 100.8 0.84 60 1276.4 63.21 4 320.18 26 198.8 3.35 196 110.8 0.93 66 1278.2 55.76 5 325.36 24 207.0 2.65 204 117.5 0.90 71 1305.5 53.54 6 334.20 24 203.4 2.67 216 117.9 0.85 59 1356.1 85.47 7 337.69 25 205.5 2.77 190 116.6 1.13 61 1381.6101.16 8 341.31 20 208.1 2.74 195 112.5 1.10 63 1516.0 74.44 9 343.49 25 203.3 3.83 184 112.1 0.88 67 1332.9 68.91 10 345.12 25 210.0 3.18 224 126.9 0.96 65 1528.2 73.42 11 349.62 18 211.1 2.86 200 117.2 0.91 65 1557.1 98.24 12 349.77 20 211.8 3.11 186 114.1 0.99 67 1560.1 79.85 13 351.53 22 211.0 3.07 241 128.9 1.05 69 1324.7 71.14 14 352.02 25 198.0 3.37 272 149.0 1.05 67 1272.5 54.40 15 352.39 28 198.9 2.73 247 140.7 1.15 65 1324.1 57.63 16 353.17 26 205.6 2.75 164 103.0 0.93 69 1703.8 64.91 17 353.95 18 191.4 2.65 221 120.9 0.98 71 1739.2 85.79 18 354.59 25 204.2 2.83 179 107.0 1.24 70 1436.4 76.72 19 356.70 28 231.3 2.77 245 133.6 0.78 64 1197.1 66.03 20 358.16 19 200.6 2.58 263 140.2 0.88 71 1586.3 81.56 Ave 340.41 23 204.6 2.93 209 119.8 0.96 66 1410.2 71.27 +/- 17.09 3 9.8 0.31 31 12.9 0.12 4 163.8 13.88 Min 289.99 15 178.5 2.58 164 100.8 0.78 55 1086.0 53.54 Max 358.16 28 231.3 3.83 272 149.0 1.24 71 1739.2101.16 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 3.08 12 1.62 2.54 ++ ++++ +++ +*+ # peak 938 # SUP 2.31 HA ARG+ 53 - HD3 LYS+ 63 # SUP 1.13 HA ARG+ 53 - HB3 GLN 102 # SUP 0.11 Upper HA GLU- 56 - HG3 GLU- 64 3.04 9 1.02 1.64 * +++ +++ + + # peak 991 # SUP 1.08 HA SER 85 - HB2 PRO 86 # SUP 2.13 HG3 GLU- 64 - HA LYS+ 108 # SUP 0.56 HA SER 85 - HB3 PRO 86 # SUP 3.56 HA GLU- 56 - HB2 PRO 86 # SUP 0.85 HA ARG+ 84 - HB2 PRO 86 # SUP 0.44 HA GLU- 56 - HB3 PRO 86 # SUP 1.20 HG3 GLU- 64 - HA SER 85 # SUP 0.02 HG3 GLU- 64 - HA ARG+ 84 # SUP 0.02 HG3 GLU- 64 - HA GLU- 75 # SUP 0.02 Upper HA ALA 91 - HA ALA 93 4.19 10 1.60 2.49 +++* + + + + + + # peak 1246 # SUP 0.56 HA LEU 74 - HA ALA 91 # SUP 0.02 HA ALA 91 - HB THR 96 # SUP 0.02 Upper QD1 ILE 101 - HA GLN 102 3.41 9 1.30 1.99 + + + *++++ + # peak 1262 # SUP 1.81 HA ALA 33 - QD1 ILE 101 # SUP 0.39 HA HIS+ 98 - QD1 ILE 101 # SUP 0.24 Upper HB3 LEU 67 - HB ILE 68 3.47 13 1.55 2.65 + ++*++ + ++++ ++ # peak 1365 # SUP 3.24 Upper HG2 PRO 31 - HB3 LYS+ 55 2.64 7 1.34 2.99 + ++ * + + + # peak 2054 # SUP 0.47 HB3 LYS+ 55 - HB3 LYS+ 63 # SUP 0.59 HB3 ARG+ 53 - HB3 LYS+ 55 # SUP 0.82 Upper HA2 GLY 26 - HB THR 61 2.56 18 1.92 2.83 +++ ++++++++++++*++ # peak 3343 # SUP 0.23 HA LYS+ 60 - HB THR 61 # SUP 1.83 HA THR 38 - HB THR 61 # SUP 0.18 HB THR 61 - HA SER 88 # SUP 0.16 HA1 GLY 26 - HB THR 61 # SUP 0.02 Upper HG2 PRO 31 - HA ILE 68 4.33 6 1.09 2.73 + + +* + + # peak 3432 # SUP 1.26 HG2 PRO 31 - HA PHE 34 # SUP 0.52 Upper HG3 PRO 31 - HA ILE 68 4.63 7 1.16 2.77 + + + + + + * # peak 3433 # SUP 1.71 HG3 PRO 31 - HA PHE 34 # SUP 0.69 Upper QD1 ILE 100 - HA GLU- 107 4.31 10 1.28 3.18 + + + * ++ + +++ # peak 3784 # SUP 1.17 HA MET 97 - QD1 ILE 100 # SUP 0.65 Upper HN MET 97 - HA HIS+ 98 3.68 6 1.21 2.13 ++ * + ++ # peak 71 # SUP 1.26 HA ALA 33 - HN MET 97 # SUP 1.09 Upper HN TRP 51 - HD2 PRO 52 3.26 10 1.46 1.68 ++* + +++++ + # peak 170 # SUP 3.26 HN TRP 51 - HA LYS+ 81 # SUP 0.99 HA SER 27 - HN TRP 51 # SUP 0.77 Upper HA LEU 90 - HN ALA 93 3.50 16 2.03 2.90 + ++++++ ++ +*+++ ++ # peak 291 # SUP 0.93 HN ALA 93 - HA PRO 104 # SUP 0.02 HA ILE 29 - HN ALA 93 # SUP 0.02 HN ALA 93 - HA THR 106 # SUP 0.02 Upper HA ALA 91 - HN VAL 94 2.82 9 1.29 2.29 ++ + ++ + * ++ # peak 507 # SUP 2.30 HD3 PRO 59 - HN VAL 94 # SUP 0.80 HA VAL 65 - HN VAL 94 # SUP 0.63 HA ARG+ 84 - HN VAL 94 # SUP 0.51 HA LEU 90 - HN VAL 94 # SUP 1.09 HA SER 85 - HN VAL 94 # SUP 0.31 HA GLU- 56 - HN VAL 94 # SUP 0.38 HA PRO 52 - HN VAL 94 # SUP 0.09 HN VAL 94 - HA THR 106 # SUP 0.14 Upper HN SER 27 - HA LYS+ 44 4.22 12 1.98 3.83 + ++ + *+++ + + ++ # peak 816 # SUP 1.63 HN SER 27 - HA1 GLY 30 # SUP 0.19 HN SER 27 - HB3 SER 69 # SUP 0.02 Upper HN GLY 30 - HN LYS+ 32 4.88 7 1.34 2.33 + +++ +* + # peak 919 # SUP 0.96 HN GLY 30 - HN ASN 57 # SUP 0.11 HN GLY 30 - HN LYS+ 60 # SUP 0.02 Upper HN LEU 43 - HB ILE 68 2.98 6 1.10 2.23 ++ + * + + # peak 91 # SUP 3.15 HB ILE 68 - HN LYS+ 72 # SUP 0.56 HD3 PRO 59 - HN THR 95 # SUP 1.90 HA VAL 65 - HN THR 95 # SUP 1.11 HA PRO 59 - HN THR 95 # SUP 1.11 HA ALA 91 - HN THR 95 # SUP 0.69 HA ARG+ 84 - HN THR 95 # SUP 0.49 HA SER 85 - HN THR 95 # SUP 0.55 HA GLU- 56 - HN THR 95 # SUP 0.34 Upper HG LEU 17 - QG2 ILE 29 2.93 6 1.20 3.07 ++ * + + + # peak 73 # SUP 1.81 HG LEU 17 - HG12 ILE 29 # SUP 1.94 HN LYS+ 20 - HN MET 97 # SUP 3.19 Angle PHI LEU 17 229.00 273.00 13 8.94 26.83 + + +++++++ * +++ Angle PSI LEU 17 116.00 146.00 12 13.32 33.78 ++++* ++ ++ + ++ Angle PHI ILE 19 239.00 273.00 15 12.62 34.12 ++++++ + +++ ++ + +* Angle PSI ILE 19 124.00 144.00 16 18.80 55.91 ++ +++*+++++ +++ ++ Angle PHI LYS+ 20 204.00 242.00 13 19.70 76.47 + +++++ ++*++ ++ Angle PSI LYS+ 20 128.00 162.00 8 12.50 79.85 ++ +*+ ++ + Angle PHI PHE 21 237.00 261.00 12 15.74 41.58 +*++++++ + ++ + Angle PSI PHE 21 106.00 132.00 17 19.64 63.21 + *+++++ ++++++++++ Angle PHI ARG+ 22 225.00 267.00 12 10.38 53.89 + ++ + * ++ ++++ + Angle PSI ARG+ 22 107.00 141.00 13 10.57 45.06 ++ ++++++ +++* + Angle PHI THR 24 276.00 298.00 10 8.38 31.24 + ++++* + + + + Angle PSI THR 24 313.00 345.00 7 3.73 15.77 ++*++ + + Angle PHI ASP- 25 248.00 276.00 8 4.43 24.26 +++ + + + *+ Angle PSI ASP- 25 359.00 25.00 9 5.83 22.30 + +*+++ ++ + Angle PHI ASP- 28 210.00 256.00 15 14.48 43.51 ++++ +*+ ++ +++ +++ Angle PSI ASP- 28 127.00 157.00 10 15.39 70.31 ++ + ++ + ++* + Angle PHI ILE 29 214.00 268.00 11 10.21 32.11 ++ ++ + *+ ++ ++ Angle PSI ILE 29 109.00 149.00 15 23.00 71.14 + + +++++ *+++++++ Angle PSI PRO 31 128.00 150.00 16 31.03 101.16 + ++++*+++ + + +++++ Angle PHI LYS+ 32 205.00 253.00 16 16.50 47.04 + + +*++++++ +++++ + Angle PSI LYS+ 32 137.00 157.00 16 16.95 42.65 ++ +*+++++++++ +++ Angle PHI ALA 33 246.00 278.00 15 18.36 49.71 ++++ ++++*++++ ++ Angle PSI ALA 33 120.00 148.00 8 13.47 52.40 ++ ++++* + Angle PHI PHE 34 222.00 260.00 6 5.63 36.87 ++ ++ + * Angle PSI PHE 34 116.00 164.00 9 8.28 46.85 +*++ + ++ + + Angle PSI PRO 35 119.00 149.00 11 7.49 24.14 + + +* +++ ++++ Angle PHI THR 38 261.00 293.00 11 6.01 17.47 + + + +++ *+ +++ Angle PSI THR 38 113.00 153.00 12 8.06 28.82 + + + + + +++++*+ Angle PHI VAL 40 282.00 302.00 7 5.74 25.59 + + +* + + + Angle PSI VAL 40 319.00 339.00 14 10.27 48.24 ++++++*++ + + ++ + Angle PHI SER 41 281.00 301.00 10 7.72 29.21 + + + *+ +++ + + Angle PSI SER 41 309.00 329.00 11 10.02 47.00 + ++ ++++*+ + + Angle PHI ALA 42 282.00 302.00 13 7.59 27.52 ++ +++++ +* ++++ Angle PSI ALA 42 314.00 334.00 13 9.37 25.81 ++++ ++ *+ +++++ Angle PHI LEU 43 283.00 303.00 14 10.50 25.97 + + ++ *+++ ++++++ Angle PSI LEU 43 314.00 338.00 10 7.80 23.54 +* + + ++ ++++ Angle PHI LYS+ 44 263.00 301.00 10 9.47 25.92 ++ + + ++ +*++ Angle PSI LYS+ 44 314.00 10.00 11 21.37 67.70 + ++ ++++ ++*+ Angle PHI GLU- 45 283.00 303.00 14 23.11 98.24 + ++ + +++*+ ++++ + Angle PSI GLU- 45 311.00 337.00 13 20.12 74.44 + +++* ++++++ ++ Angle PHI THR 46 286.00 306.00 19 18.74 41.09 +++++++*+++++++++++ Angle PSI THR 46 307.00 333.00 12 12.26 38.27 + ++ *+ ++++ + ++ Angle PHI VAL 47 286.00 306.00 15 15.79 42.57 + +++ +*++++ + ++++ Angle PSI VAL 47 304.00 324.00 13 16.24 52.38 + +++ ++ +++ +* + + Angle PHI ILE 48 291.00 311.00 17 14.63 37.76 + + ++++++ ++++*++++ Angle PSI ILE 48 308.00 328.00 10 9.36 38.86 *+ + +++ ++++ Angle PHI TRP 51 251.00 281.00 10 7.96 24.43 +++ +*++ + ++ Angle PSI TRP 51 110.00 138.00 19 30.03 59.80 ++++++*+ +++++++++++ Angle PHI ARG+ 53 285.00 305.00 20 18.38 45.61 +*++++++++++++++++++ Angle PSI ARG+ 53 314.00 334.00 20 32.76 50.97 ++++++++++*+++++++++ Angle PHI GLU- 54 256.00 286.00 19 26.10 48.22 +++*+++++++++++++ ++ Angle PSI GLU- 54 331.00 13.00 8 7.62 33.03 + + + ++* + + Angle PHI THR 61 232.00 276.00 15 11.12 35.25 ++++ *+ ++ +++++++ Angle PSI THR 61 147.00 175.00 11 7.61 24.75 ++++ + ++* ++ + Angle PHI VAL 62 289.00 309.00 10 7.31 26.62 ++ ++ *+ ++ ++ Angle PHI VAL 65 225.00 259.00 9 7.33 22.45 + ++++++ * + Angle PSI VAL 65 92.00 130.00 8 6.82 45.66 + + + + *+ + + Angle PHI LYS+ 66 235.00 281.00 12 13.51 41.49 +++ +++ * +++ + + Angle PSI LYS+ 66 118.00 152.00 12 9.28 25.77 ++ ++ *+ + ++++ + Angle PHI LEU 67 223.00 259.00 13 12.89 29.79 + ++ + ++ ++++ ++* Angle PSI LEU 67 135.00 155.00 17 29.29 61.34 ++*+ ++++++++ +++++ Angle PHI ILE 68 227.00 253.00 16 33.35 74.20 ++ + +++++ + +++*+++ Angle PSI ILE 68 110.00 146.00 14 13.31 49.16 + +*+++++ +++ + ++ Angle PHI SER 69 218.00 274.00 7 4.09 20.22 + * + + + + + Angle PSI SER 69 110.00 134.00 11 13.84 48.42 + + +++ + +*+ + + Angle PHI LYS+ 72 235.00 261.00 11 10.57 33.77 ++ + ++ * ++ ++ + Angle PSI LYS+ 72 116.00 150.00 11 8.27 40.27 + ++ ++ *+ ++ + + Angle PHI VAL 73 244.00 278.00 9 8.22 49.93 + ++ ++ * ++ + Angle PSI VAL 73 107.00 137.00 11 7.19 26.26 + + + ++ ++ * ++ + Angle PHI ASN 76 276.00 300.00 6 3.46 13.37 * + + +++ Angle PSI ASN 76 320.00 344.00 8 4.69 23.78 + + + + * + ++ Angle PHI THR 79 222.00 272.00 17 10.95 23.63 ++*++ +++++ ++++ +++ Angle PSI THR 79 148.00 174.00 20 21.12 35.60 ++++++++++++++*+++++ Angle PHI VAL 80 284.00 304.00 7 4.37 14.57 + + + + ++* Angle PSI VAL 80 313.00 333.00 15 11.68 28.68 ++ +*++++ +++ ++++ Angle PHI LYS+ 81 287.00 307.00 9 7.83 24.68 + +++++ ++* Angle PSI LYS+ 81 309.00 331.00 6 2.79 12.71 + *++ ++ Angle PSI ARG+ 84 118.00 162.00 13 8.25 24.54 ++++ ++ +++ ++ +* Angle PHI SER 85 256.00 276.00 6 4.83 29.29 + + ++ +* Angle PSI SER 85 113.00 153.00 9 5.76 13.79 *+ ++ + + + ++ Angle PHI LEU 90 254.00 298.00 10 7.42 36.71 + + ++ +* ++ ++ Angle PSI LEU 90 119.00 151.00 7 3.88 13.91 *++ + ++ + Angle PHI GLY 92 77.00 97.00 16 18.06 37.41 ++++ +++ +++*+++++ Angle PSI GLY 92 349.00 11.00 20 22.39 36.41 ++++++++++++*+++++++ Angle PHI ALA 93 251.00 297.00 18 36.19 81.56 +++++++++++ +++ +++* Angle PSI ALA 93 109.00 151.00 19 37.00 58.21 +++++++*+++ ++++++++ Angle PHI VAL 94 245.00 279.00 10 7.76 32.07 + +++++* + ++ Angle PSI VAL 94 119.00 147.00 14 10.97 28.18 ++ ++++ + +++ +++ * Angle PHI THR 95 219.00 273.00 8 5.46 28.96 + +++ ++ * + Angle PSI THR 95 113.00 139.00 17 19.35 62.49 +++++++ +*+++ + ++++ Angle PHI THR 96 246.00 294.00 13 17.54 53.82 + +++++ +* + + +++ Angle PSI THR 96 116.00 146.00 17 34.53 85.47 +++*+++++ ++++++++ Angle PHI MET 97 248.00 292.00 18 22.39 43.71 ++++++++ ++++ +*++++ Angle PSI MET 97 120.00 166.00 12 15.52 47.51 + +++ ++ ++++ + * Angle PHI HIS+ 98 248.00 288.00 12 11.98 33.93 * ++ ++ ++ ++ +++ Angle PSI HIS+ 98 121.00 149.00 16 23.14 67.91 +++ ++++++* + +++++ Angle PHI VAL 99 242.00 268.00 15 16.03 63.85 ++++ ++++ * +++ +++ Angle PSI VAL 99 121.00 143.00 12 16.51 55.53 * + ++ ++++++ + + Angle PSI ILE 100 113.00 143.00 13 14.78 76.72 + ++ +++++ +++*+ Angle PHI ILE 101 252.00 274.00 12 11.68 43.41 ++ +++ + ++++* + Angle PSI ILE 101 107.00 131.00 16 12.50 64.03 +++++ + + ++++++++* Angle PHI GLN 102 231.00 287.00 7 6.61 32.01 ++ + + + + * Angle PSI GLN 102 122.00 152.00 10 6.68 24.96 +* + + + +++ ++ Angle PSI THR 106 112.00 150.00 6 5.24 21.63 + + + *+ + 18 violated distance constraints. 104 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 8.85 +/- 0.87 A (6.90..10.84 A) Average heavy atom RMSD to mean : 9.22 +/- 0.87 A (7.35..11.04 A)