Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 198.02 11 153.8 2.93 122 77.9 0.74 57 855.6 52.64 2 198.06 9 165.3 2.38 128 80.4 0.71 53 894.7 51.64 3 212.23 9 158.2 3.32 133 88.5 0.66 57 943.5 70.90 4 223.07 12 162.0 3.20 135 81.5 0.83 47 927.2142.57 5 223.36 13 187.1 2.13 149 88.1 0.67 50 859.2 70.98 6 223.88 16 172.5 2.72 135 83.1 0.68 40 874.9 66.60 7 226.04 15 161.0 2.40 166 100.4 0.69 51 935.6 56.37 8 227.65 17 175.2 2.44 143 85.7 0.68 52 882.9 46.14 9 228.99 7 182.2 3.58 150 98.1 0.76 60 995.7 52.52 10 233.40 10 175.6 4.24 148 90.2 0.93 59 1010.3 51.54 11 234.20 11 172.0 3.39 189 105.8 0.78 63 1032.3 38.68 12 235.05 14 175.0 2.83 172 94.6 0.75 62 1012.4 51.46 13 235.82 11 167.1 3.26 161 89.5 0.70 61 1074.1 64.87 14 236.53 10 172.5 3.84 166 97.7 0.66 58 1003.7 45.66 15 236.90 13 186.9 3.21 171 103.4 0.85 49 855.5 46.87 16 238.01 13 182.3 2.67 137 84.6 0.85 55 930.6 51.27 17 240.03 15 172.2 3.69 190 110.9 0.81 57 944.9 45.62 18 241.73 14 169.0 3.06 138 92.0 0.81 60 1108.6 65.43 19 245.47 12 193.9 2.65 167 101.2 0.79 46 882.1 40.57 20 246.07 15 170.0 2.66 177 103.6 0.78 50 1053.9 44.88 Ave 229.22 12 172.7 3.03 154 92.9 0.76 54 953.9 57.86 +/- 13.18 3 10.0 0.54 20 9.2 0.07 6 76.0 21.58 Min 198.02 7 153.8 2.13 122 77.9 0.66 40 855.5 38.68 Max 246.07 17 193.9 4.24 190 110.9 0.93 63 1108.6142.57 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 HB3 LYS+ 55 - HG3 LYS+ 63 2.60 12 1.50 3.14 ++ + ++ ++++ * ++ # peak 2054 # SUP 1.05 HG2 PRO 31 - HB3 LYS+ 55 # SUP 0.43 HG3 ARG+ 53 - HB3 LYS+ 55 # SUP 0.77 HB3 LYS+ 55 - HB3 LYS+ 63 # SUP 0.39 HB3 GLU- 18 - HB3 LYS+ 55 # SUP 0.58 Upper HA PRO 52 - HG3 ARG+ 53 3.90 6 0.87 2.44 ++ * ++ + # peak 2534 # SUP 2.50 HG3 ARG+ 53 - HA LEU 90 # SUP 0.65 HG3 ARG+ 53 - HA ARG+ 84 # SUP 0.30 HG3 ARG+ 53 - HA VAL 65 # SUP 0.27 HG3 ARG+ 53 - HA GLU- 75 # SUP 0.30 HG3 ARG+ 53 - HA SER 85 # SUP 0.09 Upper HA1 GLY 30 - HG3 PRO 31 3.45 7 1.37 1.92 + ++ + + +* # peak 2696 # SUP 4.65 HG3 PRO 31 - HA LYS+ 44 # SUP 0.57 Upper QD2 LEU 17 - HG3 ARG+ 84 3.33 6 1.09 1.82 + +*++ + # peak 3427 # SUP 0.61 QD2 LEU 17 - HG13 ILE 19 # SUP 0.26 QD2 LEU 17 - HB3 LYS+ 81 # SUP 0.11 QD2 LEU 17 - HB3 MET 97 # SUP 0.11 QD2 LEU 17 - HD3 LYS+ 55 # SUP 0.02 Upper HA GLN 16 - HN MET 97 4.33 10 1.39 2.68 +++ + + * +++ + # peak 70 # SUP 1.16 HN MET 97 - HA VAL 99 # SUP 0.17 HA ASN 89 - HN MET 97 # SUP 0.02 HA TYR 83 - HN MET 97 # SUP 0.02 Upper HN LYS+ 78 - HB THR 79 3.52 11 1.52 1.90 +++++++* ++ + # peak 300 # SUP 1.88 HN LYS+ 78 - HA ALA 103 # SUP 0.02 HB THR 46 - HN LYS+ 78 # SUP 0.02 HA LEU 17 - HN LYS+ 78 # SUP 0.02 Upper HB2 LEU 23 - HN VAL 99 3.75 8 1.30 2.55 *++ ++ + + + # peak 479 # SUP 1.14 HN VAL 99 - HB3 GLN 102 # SUP 0.14 HB2 GLU- 10 - HN VAL 99 # SUP 0.02 HB2 GLU- 75 - HN VAL 99 # SUP 0.02 HB3 LYS+ 55 - HN VAL 99 # SUP 0.02 HB ILE 29 - HN VAL 99 # SUP 0.02 HG3 PRO 31 - HN VAL 99 # SUP 0.02 HB3 GLU- 56 - HN VAL 99 # SUP 0.02 Upper HN VAL 99 - HA ILE 101 3.40 20 2.99 4.24 +++++++++*++++++++++ # peak 537 # SUP 1.23 Upper HN GLY 30 - HN LYS+ 32 4.85 10 1.20 1.96 + +++ ++ * + ++ # peak 919 # SUP 1.35 HN GLY 30 - HN SER 69 # SUP 0.75 HN GLY 30 - HN ASN 57 # SUP 0.10 Upper HA GLN 16 - HN THR 96 5.50 7 0.96 3.11 + + + + * + + # peak 1211 # SUP 1.34 HA THR 61 - HN THR 96 # SUP 1.18 HA ASN 89 - HN THR 96 # SUP 0.10 HA2 GLY 30 - HN THR 96 # SUP 0.30 HN THR 96 - HA VAL 99 # SUP 0.08 HA THR 39 - HN THR 96 # SUP 0.09 Angle PHI LEU 17 229.00 273.00 8 5.04 16.88 + ++ + + + +* Angle PSI LEU 17 116.00 146.00 16 22.39 62.38 +++++* +++ ++++ +++ Angle PHI ILE 19 239.00 273.00 11 10.68 40.57 + + +++ + +++*+ Angle PSI ILE 19 124.00 144.00 16 20.92 142.57 +++*+ +++++ ++++ ++ Angle PHI LYS+ 20 204.00 242.00 11 14.67 38.53 +++ +* +++ + ++ Angle PSI LYS+ 20 128.00 162.00 11 8.24 26.31 ++ *+ ++++ + + + Angle PSI PHE 21 106.00 132.00 8 4.62 23.23 ++*++ + + + Angle PHI ARG+ 22 225.00 267.00 12 11.69 36.39 *+ + ++ +++ + + + + Angle PSI ARG+ 22 107.00 141.00 12 7.77 23.96 + ++ + ++*+ + +++ Angle PSI THR 24 313.00 345.00 9 6.27 33.73 + ++ + ++ ++ * Angle PHI ASP- 25 248.00 276.00 8 3.99 15.19 + + + ++ ++ * Angle PSI ASP- 28 127.00 157.00 6 7.21 45.66 + + + * + + Angle PHI ILE 29 214.00 268.00 10 6.99 25.78 ++++ + * +++ + Angle PSI ILE 29 109.00 149.00 9 4.83 29.21 +++++ * ++ + Angle PSI PRO 31 128.00 150.00 20 30.78 51.64 +*++++++++++++++++++ Angle PHI LYS+ 32 205.00 253.00 9 6.52 28.70 * ++++++ + + Angle PSI LYS+ 32 137.00 157.00 11 10.74 35.45 + + + ++ + *+++ + Angle PHI ALA 33 246.00 278.00 8 6.27 37.16 + ++ + ++ +* Angle PSI ALA 33 120.00 148.00 9 6.04 24.19 *+++ ++ ++ + Angle PHI PHE 34 222.00 260.00 8 6.81 34.90 +++ + + + * + Angle PSI PRO 35 119.00 149.00 12 5.58 15.76 ++ + +++++ ++ *+ Angle PHI THR 38 261.00 293.00 7 6.81 34.36 + +++ * + + Angle PHI VAL 40 282.00 302.00 14 9.86 30.22 +++ + +++ + +++++* Angle PSI VAL 40 319.00 339.00 9 4.40 12.86 ++ + +* ++ ++ Angle PHI SER 41 281.00 301.00 10 7.50 24.77 + *+++ +++ + + Angle PSI SER 41 309.00 329.00 7 4.34 27.11 + * ++ ++ + Angle PHI ALA 42 282.00 302.00 11 10.34 27.72 + ++* ++++++ + Angle PHI LEU 43 283.00 303.00 10 6.36 24.04 *++ + + + + + + + Angle PSI LEU 43 314.00 338.00 8 5.32 20.50 ++*+ ++ + + Angle PHI LYS+ 44 263.00 301.00 14 14.55 41.27 +*++ ++++ +++ +++ Angle PSI LYS+ 44 314.00 10.00 9 12.25 70.90 * ++++ ++ + + Angle PHI GLU- 45 283.00 303.00 16 14.14 51.27 +++ ++++ +++++ *+++ Angle PSI GLU- 45 311.00 337.00 7 4.43 15.19 + + + + + * + Angle PHI THR 46 286.00 306.00 7 4.19 15.95 + ++* + + + Angle PSI THR 46 307.00 333.00 6 2.75 13.98 + + + + +* Angle PHI VAL 47 286.00 306.00 11 7.28 19.90 + + + ++ + +*+++ Angle PSI VAL 47 304.00 324.00 6 3.18 10.80 * ++ +++ Angle PHI ILE 48 291.00 311.00 15 9.38 19.95 ++++ ++++*+ + ++++ Angle PSI ILE 48 308.00 328.00 8 6.49 22.81 + + + *++ + + Angle PHI TRP 51 251.00 281.00 15 11.97 33.77 * +++ ++++ +++ ++++ Angle PSI TRP 51 110.00 138.00 9 10.75 52.64 * ++ + + + + + + Angle PHI ARG+ 53 285.00 305.00 14 10.43 28.26 +++ + ++++ ++ ++*+ Angle PSI ARG+ 53 314.00 334.00 18 21.84 37.52 ++++++ + *++++++++++ Angle PHI GLU- 54 256.00 286.00 20 22.56 51.54 +++++++++*++++++++++ Angle PSI GLU- 54 331.00 13.00 9 6.26 26.73 + + + ++++ * + Angle PHI THR 61 232.00 276.00 11 7.01 17.16 ++ + ++++ + ++ * Angle PSI THR 61 147.00 175.00 8 4.55 20.52 + + ++ + ++ * Angle PHI VAL 62 289.00 309.00 11 6.79 18.99 + +* + +++++++ Angle PSI VAL 62 316.00 336.00 6 3.83 15.74 + ++ ++ * Angle PSI VAL 65 92.00 130.00 11 8.08 26.02 ++ * +++++++ + Angle PHI LYS+ 66 235.00 281.00 11 7.17 18.97 + + + + +*+++++ Angle PSI LYS+ 66 118.00 152.00 11 9.17 25.78 ++ + + +++ +++* Angle PHI LEU 67 223.00 259.00 13 13.43 32.45 + + + +++++++ ++* Angle PSI LEU 67 135.00 155.00 9 11.70 62.74 + ++++ ++ + * Angle PHI ILE 68 227.00 253.00 8 8.24 46.59 + + *+++ + + Angle PSI ILE 68 110.00 146.00 6 2.48 13.89 +* + + ++ Angle PSI SER 69 110.00 134.00 16 12.54 31.59 +++ ++++ * ++++++++ Angle PHI LYS+ 72 235.00 261.00 7 3.38 7.40 + + + *+ + + Angle PSI LYS+ 72 116.00 150.00 15 8.69 22.33 +++++++ + *++ +++ + Angle PSI VAL 73 107.00 137.00 10 5.77 20.88 + ++ ++ + * ++ + Angle PHI ASN 76 276.00 300.00 10 6.13 26.60 +++ + + + ++ +* Angle PSI ASN 76 320.00 344.00 12 9.62 29.31 + ++++ ++ ++++* Angle PHI THR 79 222.00 272.00 18 21.24 33.78 +*++ +++ +++++++++++ Angle PSI THR 79 148.00 174.00 8 6.52 22.77 *++ ++ ++ + Angle PHI VAL 80 284.00 304.00 9 4.97 14.08 *+++ + + ++ + Angle PSI VAL 80 313.00 333.00 13 8.11 19.92 ++ ++++*+++++ + Angle PHI LYS+ 81 287.00 307.00 8 3.52 11.41 + + ++ +* ++ Angle PSI LYS+ 81 309.00 331.00 7 3.79 10.64 + + *+ + ++ Angle PHI ARG+ 84 239.00 303.00 6 3.53 25.68 + *++ + + Angle PSI ARG+ 84 118.00 162.00 11 10.20 31.64 + + + +++ +*+++ Angle PHI SER 85 256.00 276.00 15 14.75 45.62 + ++ +++++++ ++*+ + Angle PSI SER 85 113.00 153.00 9 5.79 27.09 * + +++++ + + Angle PSI GLY 92 349.00 11.00 7 6.38 37.12 + + +++ *+ Angle PHI ALA 93 251.00 297.00 13 10.17 35.73 ++ + ++++*+++ + + Angle PSI ALA 93 109.00 151.00 11 8.72 44.80 ++ + +*++++ + + Angle PHI VAL 94 245.00 279.00 9 10.97 52.52 + + *++ ++++ Angle PSI VAL 94 119.00 147.00 13 19.49 66.60 + + *++ ++ + ++ +++ Angle PHI THR 95 219.00 273.00 11 12.80 45.65 +*+ +++++ +++ Angle PSI THR 95 113.00 139.00 11 12.34 31.15 ++++ +* ++++ + Angle PHI THR 96 246.00 294.00 15 11.20 31.40 + +++ +++++ ++++ +* Angle PSI THR 96 116.00 146.00 12 9.94 41.39 ++++ *+ ++ ++++ Angle PHI MET 97 248.00 292.00 18 25.13 55.00 +++++ ++++++++++*++ Angle PSI MET 97 120.00 166.00 12 15.38 64.87 + + +++ +++*+ + + Angle PHI HIS+ 98 248.00 288.00 16 16.53 51.34 + +++++ ++++* ++++ + Angle PSI HIS+ 98 121.00 149.00 6 4.29 28.84 ++ * +++ Angle PHI VAL 99 242.00 268.00 8 6.44 21.46 ++ + + ++ * + Angle PSI VAL 99 121.00 143.00 16 15.62 41.29 ++ *+++++++ + +++++ Angle PHI ILE 100 227.00 273.00 18 24.60 70.98 ++++*++++ ++++++ +++ Angle PSI ILE 100 113.00 143.00 16 18.55 43.74 +*+++ +++++ ++ +++ + Angle PHI ILE 101 252.00 274.00 13 9.47 28.83 + +++*+++ +++++ Angle PSI ILE 101 107.00 131.00 11 6.82 23.58 ++*++ + ++ ++ + Angle PHI GLN 102 231.00 287.00 7 7.32 41.88 +*+ ++ + + Angle PSI GLN 102 122.00 152.00 13 8.34 19.91 +++ + + ++++ + * ++ 10 violated distance constraints. 93 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 6.14 +/- 0.87 A (4.85..8.06 A) Average heavy atom RMSD to mean : 6.67 +/- 0.89 A (5.16..8.52 A)