Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 92.36 38 64.5 1.50 70 51.7 0.50 45 843.9 81.42 2 93.19 38 71.6 2.18 72 54.3 0.51 44 793.8 44.36 3 102.99 39 72.6 1.93 106 67.5 0.60 51 842.8 48.57 4 103.21 41 74.9 2.11 81 59.2 0.62 48 768.6 56.98 5 104.97 43 75.2 1.83 78 58.9 0.52 50 827.9 49.65 6 105.51 38 74.4 1.55 99 67.4 0.79 55 890.1 54.11 7 105.90 45 73.8 1.93 86 60.8 0.57 50 915.2 75.79 8 108.32 49 72.1 1.99 79 59.7 0.50 58 1020.2 45.62 9 109.28 43 69.2 1.43 108 69.6 0.89 46 890.7 49.97 10 109.78 37 67.5 1.68 74 55.0 0.88 42 910.3 61.02 11 110.82 37 68.4 1.80 83 57.1 0.73 59 1056.0 56.86 12 111.86 42 68.5 1.88 81 61.1 0.85 51 1001.9 66.21 13 111.98 54 81.6 1.52 94 64.9 0.85 55 826.9 35.23 14 112.11 44 66.9 1.92 78 60.9 0.74 57 984.5 55.38 15 112.59 38 70.5 1.59 87 60.4 0.57 52 972.5 89.85 16 116.32 44 76.6 2.32 91 62.8 0.62 50 961.6 46.99 17 116.88 36 71.9 1.72 82 63.8 0.65 62 1140.8 80.85 18 117.02 45 75.9 1.95 75 59.1 0.54 55 1023.1 57.46 19 117.23 48 76.8 1.55 92 63.6 0.65 60 1054.9 55.44 20 117.71 47 77.9 1.72 115 74.9 0.85 50 775.7 49.25 Ave 109.00 42 72.5 1.80 87 61.6 0.67 52 925.1 58.05 +/- 7.08 5 4.2 0.24 12 5.3 0.14 5 102.8 13.76 Min 92.36 36 64.5 1.43 70 51.7 0.50 42 768.6 35.23 Max 117.71 54 81.6 2.32 115 74.9 0.89 62 1140.8 89.85 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.60 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HA VAL 73 - QG2 ILE 101 5.30 6 0.38 1.49 + + + + +* # peak 760 # SUP 3.62 HA2 GLY 71 - QG2 ILE 101 # SUP 0.75 Upper QD1 ILE 48 - HB3 LEU 67 4.24 13 0.78 1.93 ++* + ++ +++ ++ ++ # peak 1153 # SUP 2.79 Upper HD3 PRO 86 - HA THR 96 4.35 6 0.40 0.92 ++ + + *+ # peak 1287 # SUP 1.49 HA THR 96 - HD3 PRO 116 # SUP 0.39 HA THR 96 - HD3 PRO 112 # SUP 0.02 Upper HB VAL 62 - HG3 GLU- 64 4.61 13 0.76 1.61 * ++ +++ ++ +++++ # peak 1805 # SUP 1.46 Upper HB3 PRO 31 - HA ILE 68 5.50 6 0.33 0.88 + + + + + * # peak 1893 # SUP 1.88 Upper HB3 MET 97 - HA VAL 99 5.50 7 0.38 1.03 ++ + + *+ + # peak 1912 # SUP 1.63 HB3 MET 97 - HA ILE 100 # SUP 1.20 Upper HA LYS+ 60 - HB2 LYS+ 66 5.05 10 0.68 1.68 + + ++ + + *+++ # peak 1913 # SUP 1.34 HA ASN 57 - HB2 LYS+ 66 # SUP 0.67 HB3 LYS+ 72 - HA THR 95 # SUP 1.02 HB THR 61 - HB2 LYS+ 66 # SUP 1.62 Upper HG LEU 43 - HB2 LYS+ 44 5.38 7 0.43 0.94 + * +++ ++ # peak 2020 # SUP 0.88 HG LEU 74 - HB VAL 105 # SUP 0.10 QG2 VAL 80 - HB3 LYS+ 110 # SUP 0.02 HG LEU 74 - HB3 LYS+ 110 # SUP 0.02 HB2 LYS+ 44 - HG LEU 74 # SUP 0.02 Upper HB3 GLN 102 - HA LYS+ 110 4.30 6 0.51 1.02 + + + * ++ # peak 2181 # SUP 1.02 HA GLU- 18 - HB3 GLN 102 # SUP 0.78 HB3 GLN 102 - HA GLU- 109 # SUP 0.19 Upper HB2 GLU- 45 - HB2 GLU- 50 4.49 14 0.94 2.11 +*+++++ +++ ++ ++ # peak 2325 # SUP 2.84 HB3 GLU- 45 - HB2 GLU- 50 # SUP 3.66 HB2 LYS+ 44 - HB2 GLU- 50 # SUP 0.90 Upper HA LEU 43 - QD2 LEU 74 5.34 7 0.57 1.92 + + +* ++ + # peak 2672 # SUP 0.75 QD2 LEU 74 - HD3 PRO 104 # SUP 0.61 HA ILE 48 - QD2 LEU 74 # SUP 0.37 Upper HB2 LEU 67 - HB ILE 68 5.50 9 0.43 1.12 +* + + + ++ + + # peak 3333 # SUP 5.44 Upper HA LYS+ 60 - HB THR 61 3.77 19 1.08 1.50 *++++++++++ ++++++++ # peak 3343 # SUP 2.31 Upper HG3 PRO 31 - HA ILE 68 5.50 6 0.32 1.17 + + + + * + # peak 3433 # SUP 1.81 Upper HB3 GLU- 45 - HN LYS+ 66 5.50 9 0.53 1.69 ++ * + ++ +++ # peak 3502 # SUP 0.87 HB2 GLU- 45 - HN LYS+ 66 # SUP 0.10 Upper HA1 GLY 58 - HB VAL 62 3.65 8 0.51 1.41 + +* +++ ++ # peak 3580 # SUP 1.34 HB VAL 62 - HB VAL 65 # SUP 0.52 HB2 GLU- 45 - HB VAL 62 # SUP 0.12 HG3 ARG+ 53 - HB VAL 62 # SUP 0.02 HB2 LEU 43 - HB VAL 62 # SUP 0.12 Upper HG2 GLU- 18 - HA ALA 33 5.50 7 0.46 1.36 +*+ + ++ + # peak 3652 # SUP 1.82 HG2 GLU- 18 - HA HIS+ 98 # SUP 0.86 HG2 GLU- 18 - HA GLN 102 # SUP 0.25 Upper HG2 GLU- 18 - HA LYS+ 32 5.50 6 0.45 1.48 + + +*+ + # peak 3653 # SUP 2.25 HG2 GLU- 18 - HA VAL 99 # SUP 0.56 HG2 GLU- 18 - HA ILE 101 # SUP 0.32 Upper QD2 LEU 74 - QD TYR 83 5.15 6 0.39 0.97 + * ++ + + # peak 553 # SUP 3.10 Upper HA GLU- 64 - HN LYS+ 66 4.05 14 0.90 1.83 + *+ ++++++ ++++ + # peak 23 # SUP 1.20 HA LYS+ 44 - HN LYS+ 66 # SUP 1.10 HN LYS+ 66 - HA VAL 73 # SUP 0.46 Upper HN LYS+ 66 - HB2 LEU 67 4.74 7 0.40 1.28 + + + + * + + # peak 25 # SUP 1.67 Upper HN LEU 74 - QG2 ILE 101 4.29 6 0.36 1.00 ++++ *+ # peak 32 # SUP 2.22 QD1 ILE 68 - HN LEU 74 # SUP 1.66 Upper HN MET 97 - HA HIS+ 98 4.49 12 0.77 1.40 + + + +* + ++++ ++ # peak 71 # SUP 1.57 Upper HN LYS+ 20 - HA MET 97 4.14 8 0.53 2.32 + +++++ * + # peak 128 # SUP 1.99 HN LYS+ 20 - HA THR 96 # SUP 0.98 Upper HN THR 96 - HB3 MET 97 5.50 6 0.42 1.30 * +++ + + # peak 191 # SUP 3.11 HG3 ARG+ 84 - HN THR 96 # SUP 2.11 Upper HN GLU- 18 - HB VAL 94 4.77 9 0.68 1.63 ++ ++ + ++ *+ # peak 200 # SUP 1.38 HN GLU- 18 - HB2 ARG+ 84 # SUP 0.40 Upper HN GLU- 56 - HA1 GLY 58 4.78 11 0.64 1.55 + + * +++++ + + + # peak 228 # SUP 2.24 HG3 GLU- 50 - HN GLU- 56 # SUP 0.48 HN GLU- 56 - HG3 GLU- 64 # SUP 0.36 Upper HN LEU 67 - HG LEU 74 5.25 10 0.55 1.24 +++ ++ *++ ++ # peak 279 # SUP 3.35 Upper HA LEU 90 - HN ALA 93 4.27 9 0.69 1.52 +++ +++ + * + # peak 291 # SUP 1.27 HN ALA 93 - HA THR 106 # SUP 0.41 HN ALA 93 - HA PRO 112 # SUP 0.02 Upper HG2 GLU- 18 - HN LYS+ 113 4.41 7 0.52 1.12 ++ + + * + + # peak 395 # SUP 2.11 HN GLU- 75 - HB3 GLN 102 # SUP 0.02 Upper QD1 ILE 19 - HN LYS+ 72 4.49 9 0.50 1.04 + ++++ ++* + # peak 445 # SUP 1.92 HG12 ILE 19 - HN LYS+ 72 # SUP 2.42 HN LYS+ 72 - QG2 VAL 94 # SUP 1.47 Upper HB2 PHE 21 - HN ILE 29 5.16 6 0.30 1.03 ++* + ++ # peak 505 # SUP 2.54 Upper QB ALA 91 - HN VAL 94 4.43 13 0.83 1.54 ++ + +++++++++ * # peak 506 # SUP 1.20 HB3 LYS+ 20 - HN VAL 94 # SUP 0.30 Upper HN VAL 94 - HA2 GLY 114 3.44 8 0.51 1.95 + ++ +++* + # peak 507 # SUP 1.98 HA SER 85 - HN VAL 94 # SUP 1.51 HN VAL 94 - HA THR 106 # SUP 0.73 HA LEU 90 - HN VAL 94 # SUP 1.45 HA ALA 91 - HN VAL 94 # SUP 1.84 HA ARG+ 84 - HN VAL 94 # SUP 0.81 Upper HB3 MET 97 - HN VAL 99 5.14 11 0.64 1.34 + + ++ + ++++ +* # peak 540 # SUP 3.87 Upper HN VAL 94 - HA THR 95 3.46 18 1.09 1.55 +++++ ++++++++++ +*+ # peak 555 # SUP 0.02 HA THR 95 - HN VAL 105 # SUP 0.02 HA ASN 57 - HN VAL 105 # SUP 0.02 HA SER 88 - HN VAL 94 # SUP 0.02 HN VAL 94 - HA LYS+ 117 # SUP 0.02 Upper QG2 ILE 48 - HN VAL 65 4.14 13 0.81 1.78 + +++ + + ++*++ ++ # peak 742 # SUP 1.33 HG2 PRO 59 - HN VAL 65 # SUP 0.47 Upper HA SER 49 - HN VAL 65 4.62 13 0.73 1.59 ++ + +++++++* ++ # peak 746 # SUP 1.22 HA PRO 59 - HN VAL 65 # SUP 0.94 HB3 SER 49 - HN VAL 65 # SUP 0.66 HA GLU- 56 - HN VAL 65 # SUP 0.36 Upper HN GLU- 45 - QG2 VAL 62 4.38 9 0.49 1.18 + + + + * ++ ++ # peak 750 # SUP 1.96 HN GLU- 45 - HG12 ILE 68 # SUP 1.28 HN GLU- 45 - HG3 LYS+ 63 # SUP 0.33 Upper HN GLU- 45 - HA1 GLY 58 4.21 10 0.63 1.80 ++ ++++ * + ++ # peak 751 # SUP 3.30 Upper HN LYS+ 44 - HA1 GLY 58 4.49 13 0.96 2.18 +* ++++ ++ + ++++ # peak 776 # SUP 3.21 HN LYS+ 44 - HG2 GLU- 56 # SUP 0.58 Upper HN SER 27 - HA ILE 48 4.64 6 0.52 0.93 + + + +* + # peak 817 # SUP 2.60 HN SER 27 - HA LYS+ 44 # SUP 0.18 Upper HA2 GLY 26 - HN ASP- 28 3.82 12 0.78 1.55 ++ ++*+++ ++ ++ # peak 824 # SUP 2.34 HA1 GLY 26 - HN ASP- 28 # SUP 1.49 Upper HN GLY 30 - HN LYS+ 32 5.50 15 0.78 1.16 ++ ++ +*++ + ++++++ # peak 919 # SUP 1.32 Upper HN ILE 48 - HB3 LEU 67 4.39 10 0.47 1.43 + ++++ + +*++ # peak 950 # SUP 2.59 HZ2 TRP 51 - HG3 LYS+ 55 # SUP 1.98 HN ILE 48 - HG LEU 74 # SUP 0.57 Upper HN THR 46 - HA ILE 48 5.38 20 1.17 1.72 +++++++++++++++++++* # peak 1171 # SUP 1.39 Upper HG LEU 74 - HN VAL 99 5.50 6 0.34 1.08 + +++* + # peak 1192 # SUP 2.72 Upper HA TYR 83 - HN THR 96 5.50 6 0.45 1.49 + * +++ + # peak 1211 # SUP 1.44 HA ASN 89 - HN THR 96 # SUP 0.02 Upper QG2 ILE 19 - HN THR 96 5.50 8 0.51 1.42 + + ++ *+++ # peak 1229 # SUP 1.75 Angle PHI ILE 19 239.00 273.00 6 3.54 14.05 ++ + + +* Angle PSI ILE 19 124.00 144.00 13 10.52 46.99 + + + + +++++++* + Angle PHI LYS+ 20 204.00 242.00 8 7.31 29.47 + + +++ ++ * Angle PHI PHE 21 237.00 261.00 7 4.04 13.05 + + + + + * + Angle PSI PHE 21 106.00 132.00 15 13.16 31.31 +++ ++ +++*++++ + + Angle PSI ARG+ 22 107.00 141.00 6 2.81 12.75 + + ++ +* Angle PHI ASP- 28 210.00 256.00 15 8.52 17.04 ++ ++++*+++ ++++ + Angle PSI ILE 29 109.00 149.00 10 7.96 29.90 + ++ ++ ++ + * + Angle PSI PRO 31 128.00 150.00 10 7.56 20.09 ++ ++ + ++* ++ Angle PHI LYS+ 32 205.00 253.00 9 5.02 19.13 + ++ ++ * + ++ Angle PSI LYS+ 32 137.00 157.00 14 15.42 89.85 ++++ +++ +++ * ++ + Angle PHI ALA 33 246.00 278.00 15 12.22 51.24 ++ ++ ++ +++ *+++++ Angle PSI ALA 33 120.00 148.00 6 4.67 14.57 *+ ++ + + Angle PSI PHE 34 116.00 164.00 10 6.71 31.06 + + +*++++ ++ Angle PHI VAL 40 282.00 302.00 7 3.28 8.99 + ++ ++* + Angle PHI SER 41 281.00 301.00 6 4.72 21.80 + + + +* + Angle PHI ALA 42 282.00 302.00 8 5.22 19.01 +++ *+ + + + Angle PSI ALA 42 314.00 334.00 16 9.25 21.29 +++++++*+ ++++ +++ Angle PHI LEU 43 283.00 303.00 9 6.98 19.29 + + +* ++ + ++ Angle PSI LEU 43 314.00 338.00 10 8.84 43.20 ++ +*+ ++ +++ Angle PHI LYS+ 44 263.00 301.00 6 2.84 12.06 + ++ + * + Angle PSI LYS+ 44 314.00 10.00 17 13.54 29.99 +++++++++*+ + +++++ Angle PHI GLU- 45 283.00 303.00 11 6.80 21.97 ++++++ + *++ + Angle PSI GLU- 45 311.00 337.00 14 11.89 29.00 ++++ *+++ +++++ + Angle PHI THR 46 286.00 306.00 10 5.59 20.78 + +++ + + * + ++ Angle PHI VAL 47 286.00 306.00 15 18.06 37.09 +*+ +++++ ++ ++++ + Angle PSI ILE 48 308.00 328.00 17 10.80 26.11 *+++++++ + ++++++++ Angle PHI TRP 51 251.00 281.00 6 3.22 11.48 + +++ +* Angle PSI TRP 51 110.00 138.00 6 5.87 26.85 + *+ ++ + Angle PHI ARG+ 53 285.00 305.00 12 5.58 12.38 + + + ++ *+ + ++ ++ Angle PSI ARG+ 53 314.00 334.00 20 28.21 54.11 +++++*++++++++++++++ Angle PHI GLU- 54 256.00 286.00 19 23.78 43.65 ++++++ ++*++++++++++ Angle PSI GLU- 54 331.00 13.00 15 8.47 19.23 ++++ + +++ ++++* ++ Angle PHI THR 61 232.00 276.00 15 13.29 28.56 + + +++ +++*++++++ Angle PSI THR 61 147.00 175.00 11 14.44 81.42 *+ +++ ++ +++ + Angle PHI VAL 62 289.00 309.00 11 10.19 30.50 ++ + + ++++ * ++ Angle PHI VAL 65 225.00 259.00 16 13.45 37.25 * ++++ +++++++ ++++ Angle PSI VAL 65 92.00 130.00 18 19.84 42.52 +++++++*+ +++++++ ++ Angle PHI LYS+ 66 235.00 281.00 16 16.19 34.09 + +++++ *+ ++++++++ Angle PSI LYS+ 66 118.00 152.00 14 13.48 55.38 + + +++ ++*++++++ Angle PHI LEU 67 223.00 259.00 14 11.83 44.97 + +++++ ++++ ++*+ Angle PSI LEU 67 135.00 155.00 20 21.25 57.46 +++++++++++++++++*++ Angle PHI ILE 68 227.00 253.00 16 20.15 57.17 + ++++++++++ ++ +*+ Angle PSI ILE 68 110.00 146.00 11 8.75 29.94 *+ +++ +++++ + Angle PHI SER 69 218.00 274.00 11 8.19 25.64 + *+++ + +++ + + Angle PSI SER 69 110.00 134.00 13 7.05 23.54 +++ ++ *++ +++ ++ Angle PSI LYS+ 72 116.00 150.00 9 6.63 32.04 + +++ + ++ + * Angle PHI VAL 73 244.00 278.00 7 5.93 28.99 + ++ + ++ * Angle PHI THR 79 222.00 272.00 7 4.20 11.39 * + ++ ++ + Angle PSI THR 79 148.00 174.00 7 3.44 9.35 + +++*++ Angle PHI VAL 80 284.00 304.00 7 3.68 11.39 * + + + +++ Angle PSI VAL 80 313.00 333.00 9 5.51 17.46 * ++ + + ++ ++ Angle PSI ARG+ 84 118.00 162.00 7 6.80 35.22 ++ ++ + *+ Angle PHI SER 85 256.00 276.00 13 9.60 29.21 + +++ +++ +++++ * Angle PSI SER 85 113.00 153.00 8 5.34 30.03 +++ + ++*+ Angle PHI GLY 92 77.00 97.00 6 2.57 8.03 + ++ + + * Angle PSI GLY 92 349.00 11.00 13 9.76 29.83 +++ +* +++ +++++ Angle PHI ALA 93 251.00 297.00 18 16.17 45.62 ++++++*+ ++++++++++ Angle PSI ALA 93 109.00 151.00 16 12.95 31.31 + ++++++ +++ +*++++ Angle PHI VAL 94 245.00 279.00 17 13.06 22.69 + +++*++++++++ +++ + Angle PSI VAL 94 119.00 147.00 6 5.77 22.21 ++ + +* + Angle PHI THR 95 219.00 273.00 7 3.01 10.99 ++ +* + ++ Angle PSI THR 95 113.00 139.00 15 13.04 35.30 +++ + ++*+++++ +++ Angle PHI THR 96 246.00 294.00 11 10.68 40.52 + ++ +++ + *+++ Angle PSI THR 96 116.00 146.00 15 19.35 56.98 +*++ +++++ +++++ + Angle PHI MET 97 248.00 292.00 14 13.36 40.19 + +* +++ ++ +++ +++ Angle PSI MET 97 120.00 166.00 13 10.18 26.32 + +++ +++++*++ + Angle PHI HIS+ 98 248.00 288.00 11 8.38 19.49 +++++ ++ +++* Angle PSI HIS+ 98 121.00 149.00 15 26.28 80.85 ++++++++ + + + +* ++ Angle PHI VAL 99 242.00 268.00 20 30.87 51.53 +++++++++*++++++++++ Angle PSI VAL 99 121.00 143.00 18 27.53 55.44 + ++++++++++++++++* Angle PHI ILE 100 227.00 273.00 17 27.83 66.21 ++++++ ++++*++ ++++ Angle PSI ILE 100 113.00 143.00 17 20.27 44.36 +* +++++++++++ ++++ Angle PHI ILE 101 252.00 274.00 16 19.96 45.52 ++ ++++++ ++ ++++*+ Angle PSI ILE 101 107.00 131.00 15 12.60 28.31 + +++* +++ +++++++ Angle PHI GLN 102 231.00 287.00 8 6.71 38.84 +++ +* + + + Angle PSI GLN 102 122.00 152.00 12 7.28 22.34 ++ +++ ++*+ + + + Angle PSI VAL 105 109.00 151.00 8 4.44 16.89 ++ + + +++ * Angle PHI THR 106 251.00 289.00 10 5.81 15.04 + ++* + +++ ++ 49 violated distance constraints. 79 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 6.39 +/- 2.18 A (4.16..10.05 A) Average heavy atom RMSD to mean : 6.97 +/- 2.16 A (4.55..10.76 A)