Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 228.18 15 154.1 3.15 123 82.7 0.82 70 1278.3 57.22 2 240.75 19 170.8 2.86 120 81.1 0.68 71 1142.3 56.51 3 242.45 15 169.7 3.32 144 89.9 0.87 68 1006.8 45.15 4 249.72 16 178.6 2.81 172 101.3 0.69 63 1095.3 67.10 5 262.74 18 183.5 2.82 178 104.4 0.74 76 1274.1 63.07 6 263.03 17 192.5 3.19 165 100.9 0.85 72 1233.5 46.77 7 265.10 18 184.3 2.97 187 109.3 0.97 72 1224.6 56.76 8 266.98 18 183.1 2.58 168 109.0 0.88 66 1189.1 57.06 9 267.76 16 182.9 2.74 170 103.3 0.87 64 1170.5 60.72 10 269.97 19 187.5 3.56 186 103.0 0.88 73 1107.9 60.66 11 274.72 17 188.3 2.38 182 114.4 0.90 75 1389.0 84.96 12 275.11 20 177.1 2.62 154 96.7 0.91 76 1409.6112.21 13 289.14 19 201.2 2.86 190 112.1 0.75 83 1370.3 85.65 14 289.29 17 194.1 3.87 184 107.7 0.67 81 1528.6 68.65 15 289.42 17 197.5 2.97 144 96.7 0.77 86 1545.6 79.64 16 290.83 16 204.8 2.70 212 118.3 0.67 81 1435.5 57.82 17 290.88 21 188.1 3.57 203 119.0 1.10 64 1132.7 48.89 18 296.27 23 190.6 3.68 199 112.1 0.77 81 1319.1 49.06 19 296.28 12 197.8 3.28 201 124.6 0.94 84 1417.4 76.16 20 297.95 21 190.2 2.87 146 92.0 0.68 79 1465.2 93.78 Ave 272.33 18 185.8 3.04 171 103.9 0.82 74 1286.8 66.39 +/- 20.00 2 11.6 0.39 25 11.4 0.11 7 150.3 17.02 Min 228.18 12 154.1 2.38 120 81.1 0.67 63 1006.8 45.15 Max 297.95 23 204.8 3.87 212 124.6 1.10 86 1545.6112.21 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 ALA 20 - HN THR 23 4.01 14 1.72 2.61 ++ + ++ ++ + *++++ + # peak 328 # SUP 2.00 HN THR 23 - HA LEU 71 # SUP 0.02 Upper HN ILE 19 - HN LEU 71 4.63 6 0.85 1.96 + + ++ * + # peak 435 # SUP 2.84 HN LEU 71 - HN LEU 73 # SUP 1.82 HN VAL 42 - HN LEU 71 # SUP 0.61 Upper HN SER 117 - HA ALA 120 3.30 20 2.80 3.87 +++++++++++++*++++++ # peak 616 # SUP 0.56 HA2 GLY 16 - HN SER 117 # SUP 0.49 HN SER 117 - HA LYS+ 121 # SUP 0.24 QB SER 85 - HN SER 117 # SUP 0.02 HA LYS+ 65 - HN SER 117 # SUP 0.02 QB SER 48 - HN SER 117 # SUP 0.02 Upper HA GLU- 36 - HN THR 39 4.43 10 1.61 2.46 + +++++*+ + + # peak 1042 # SUP 2.29 HN THR 39 - HA LYS+ 81 # SUP 0.72 HN THR 39 - HA ARG+ 54 # SUP 0.10 Upper HZ PHE 72 - HB VAL 75 4.57 6 1.05 3.68 +++ + * + # peak 2233 # SUP 3.08 Upper HB VAL 41 - HB VAL 42 3.66 12 1.48 2.11 +++++ *++ ++ ++ # peak 2583 # SUP 3.78 HB VAL 42 - QB LYS+ 66 # SUP 0.32 Upper HD21 ASN 28 - QB ALA 84 3.33 12 1.50 1.96 + + ++ *+ +++ ++ + # peak 2748 # SUP 1.26 QB ALA 84 - HZ2 TRP 87 # SUP 1.16 HN LEU 63 - QB ALA 84 # SUP 0.52 HN ILE 56 - QB ALA 84 # SUP 0.38 Upper QD1 LEU 63 - HB THR 94 4.09 6 0.98 2.30 ++ * + + + # peak 2776 # SUP 1.07 QD1 LEU 63 - HA LYS+ 121 # SUP 0.75 HA2 GLY 51 - QD1 LEU 63 # SUP 0.84 QD1 LEU 63 - QB SER 117 # SUP 1.56 QD1 LEU 73 - HB THR 94 # SUP 0.19 QD1 LEU 73 - QB SER 117 # SUP 0.44 QD1 LEU 63 - HA LYS+ 65 # SUP 0.45 QD1 LEU 63 - HA ALA 120 # SUP 0.08 QD1 LEU 104 - HA ALA 120 # SUP 0.44 Upper HB2 SER 37 - HB3 PHE 72 4.29 7 1.20 2.65 + ++ + *++ # peak 2883 # SUP 0.69 HA VAL 70 - HB3 PHE 72 # SUP 1.59 HB3 PHE 72 - HA GLN 116 # SUP 1.11 Upper HA THR 118 - QG2 ILE 119 3.55 20 2.30 2.58 +++++++*++++++++++++ # peak 3285 # SUP 4.47 Upper HA THR 118 - HB ILE 119 4.28 9 1.50 2.23 + + +* ++ + ++ # peak 3288 # SUP 4.78 HB VAL 108 - HA THR 118 # SUP 0.14 Upper HA THR 118 - HG12 ILE 119 4.29 6 1.20 2.38 + ++ * + + # peak 3289 # SUP 6.39 QG GLN 90 - HA THR 118 # SUP 0.28 Upper HB THR 118 - HA ILE 119 3.16 10 1.50 1.90 +++ * +++ +++ # peak 3295 # SUP 4.45 HD3 PRO 58 - HB THR 118 # SUP 0.70 Upper HZ PHE 72 - HB VAL 75 2.95 15 1.72 2.36 + + ++ +++++++*+++ # peak 204 # SUP 3.08 HZ PHE 72 - QD1 ILE 119 # SUP 0.84 Upper HB VAL 75 - HB2 PHE 97 3.47 8 1.33 3.56 + + *+ + + ++ # peak 368 # SUP 1.98 HB2 PHE 97 - QD1 ILE 119 # SUP 1.02 HN ASP- 44 - HA MET 92 # SUP 1.80 HN ASP- 44 - HA HIS 122 # SUP 0.33 Upper HB ILE 56 - HZ2 TRP 87 3.47 8 1.35 2.97 +++ +++ +* # peak 1005 # SUP 2.07 HD21 ASN 28 - HB ILE 56 # SUP 2.01 HN ASP- 44 - HB2 LEU 73 # SUP 0.73 HN ASP- 44 - HB3 MET 92 # SUP 0.75 HN ASP- 44 - QD LYS+ 106 # SUP 0.24 HN ASP- 44 - HD2 LYS+ 111 # SUP 0.21 HN ASP- 44 - QD LYS+ 99 # SUP 0.02 Upper QD PHE 45 - HB VAL 75 3.40 10 1.40 2.28 + ++ + ++++ +* # peak 2433 # SUP 1.17 QD2 LEU 40 - QD PHE 45 # SUP 0.80 HA ASN 28 - HE1 HIS 122 # SUP 1.00 HN GLU- 14 - HA ASN 28 # SUP 1.15 HA ASN 28 - HN LYS+ 99 # SUP 0.51 Upper HB2 CYS 21 - HG LEU 123 3.67 9 1.34 2.36 +* + +++ + ++ # peak 2487 # SUP 1.17 HB2 CYS 21 - HB3 PRO 52 # SUP 1.17 HB2 CYS 21 - HG12 ILE 103 # SUP 0.91 HB2 CYS 21 - HB ILE 103 # SUP 0.74 HB2 CYS 21 - HB VAL 41 # SUP 0.44 QB LYS+ 33 - HN LYS+ 81 # SUP 4.01 Upper HB2 LEU 31 - HN LYS+ 38 3.42 15 1.92 3.57 + ++++++++++ + *++ # peak 3048 # SUP 1.86 HB2 LEU 31 - HN ARG+ 54 # SUP 1.90 HZ PHE 72 - HB2 MET 96 # SUP 1.41 QD PHE 72 - HB2 MET 96 # SUP 1.07 Angle PSI GLY 16 355.00 15.00 13 5.47 10.77 +++++ +*++++ + + Angle PSI GLN 17 129.00 171.00 15 14.40 34.89 ++++++ ++ +*++ +++ Angle PHI VAL 18 244.00 280.00 12 8.98 21.69 +++ + +++++ + *+ Angle PSI VAL 18 119.00 141.00 7 7.02 40.60 ++ ++ + +* Angle PHI ILE 19 240.00 280.00 10 8.04 31.36 ++ + + + +++ +* Angle PSI ILE 19 114.00 146.00 12 8.94 26.58 + ++ ++*+ + ++++ Angle PHI ALA 20 250.00 278.00 10 9.82 38.00 + ++++ + + *++ Angle PSI ALA 20 109.00 143.00 11 6.66 24.39 * + +++ +++ ++ + Angle PSI CYS 21 107.00 163.00 20 27.83 46.96 ++++++*+++++++++++++ Angle PHI VAL 24 294.00 314.00 8 4.43 12.72 * + + + ++ ++ Angle PHI GLU- 25 288.00 308.00 11 6.06 12.40 +++ ++ *++ + ++ Angle PSI THR 26 309.00 329.00 6 3.39 8.57 ++ + *+ + Angle PHI GLU- 29 284.00 304.00 9 4.55 12.54 + *+++ ++ ++ Angle PHI LEU 31 285.00 305.00 10 5.61 18.35 + +++ +* + + ++ Angle PSI LEU 31 310.00 330.00 8 4.54 22.08 +* + + ++ + + Angle PHI GLN 32 286.00 306.00 12 13.35 30.95 *+ + ++++++++ + Angle PHI LYS+ 33 286.00 306.00 9 9.95 29.67 + ++++* +++ Angle PHI ALA 34 284.00 304.00 7 4.19 12.19 + * + +++ + Angle PSI ALA 34 311.00 331.00 12 9.67 28.18 + + +++ *+++++ + Angle PHI ASN 35 285.00 305.00 11 5.66 13.36 + *+ ++ + ++++ + Angle PSI GLU- 36 317.00 337.00 6 3.91 9.93 + + + + * + Angle PHI SER 37 246.00 280.00 6 3.33 16.77 +++*+ + Angle PHI THR 39 230.00 288.00 7 6.34 32.65 * ++ +++ + Angle PSI THR 39 117.00 143.00 12 7.29 24.10 + +++++ +++* ++ Angle PHI LEU 40 256.00 292.00 8 7.19 31.00 + +++*++ + Angle PSI LEU 40 105.00 139.00 6 3.25 14.40 + + + * + + Angle PSI VAL 41 111.00 145.00 10 10.57 34.37 + + +++ *+++ + Angle PHI VAL 42 227.00 263.00 12 9.18 35.04 + ++ ++ +++ *+++ Angle PSI VAL 42 110.00 132.00 12 11.13 48.06 + + ++ +++++*++ Angle PHI VAL 43 228.00 266.00 8 8.01 42.74 ++ + + * + ++ Angle PSI VAL 43 116.00 160.00 15 15.43 35.12 ++++* +++++ ++ +++ Angle PHI ASP- 44 239.00 279.00 11 9.35 43.58 + +++ +++ + * ++ Angle PSI ASP- 44 102.00 128.00 10 6.93 30.34 + ++ ++ + * + ++ Angle PHI PHE 45 239.00 285.00 7 9.52 59.60 + + ++ + +* Angle PSI PHE 45 119.00 145.00 12 13.17 34.94 * +++++++ + +++ Angle PHI THR 46 205.00 237.00 8 8.53 50.76 *+ + ++ + + + Angle PSI THR 46 149.00 177.00 6 6.55 33.44 *+ + + ++ Angle PSI ALA 47 109.00 151.00 8 4.30 15.90 * + + + + + ++ Angle PHI SER 48 289.00 309.00 9 5.08 22.39 + ++ + + + * ++ Angle PSI PRO 52 313.00 329.00 10 6.99 32.69 + ++ + *++++ + Angle PHI CYS 53 288.00 308.00 7 3.62 11.64 + + + *++ + Angle PSI CYS 53 308.00 328.00 11 8.80 27.75 ++ + +*+ + ++ ++ Angle PHI ARG+ 54 282.00 302.00 11 7.53 21.48 +++ * + ++ ++ + + Angle PSI ARG+ 54 310.00 330.00 8 5.83 31.63 + + +++ +* + Angle PHI PHE 55 271.00 301.00 7 5.48 28.52 + + +*++ + Angle PSI PHE 55 319.00 345.00 9 7.58 25.47 + ++ + * ++ ++ Angle PSI PRO 58 317.00 327.00 14 9.55 31.60 + ++++++*+++ +++ Angle PHI PHE 59 280.00 300.00 10 9.55 36.58 + +*++ + +++ + Angle PSI PHE 59 313.00 333.00 16 13.39 33.36 +++ + +*++++++ ++++ Angle PHI PHE 60 287.00 307.00 16 9.45 22.55 + ++*+++ +++ + +++++ Angle PSI PHE 60 306.00 326.00 10 6.24 31.60 + + +++ +* ++ + Angle PHI ALA 61 286.00 306.00 11 6.37 25.70 ++ * + + +++ +++ Angle PSI ALA 61 312.00 332.00 7 6.97 31.93 * + + + ++ + Angle PHI ASP- 62 286.00 306.00 11 9.45 38.96 +++ + *+ + + +++ Angle PSI ASP- 62 307.00 327.00 10 7.58 28.73 ++ +*++ + + + + Angle PHI LEU 63 287.00 307.00 7 5.86 32.86 ++ *+ + + + Angle PSI LEU 63 306.00 326.00 18 12.58 32.70 +++++++ *+++ +++++++ Angle PHI ALA 64 286.00 306.00 11 7.93 26.67 + ++ ++* + + +++ Angle PSI ALA 64 307.00 327.00 18 15.13 32.23 ++++*+ +++++++++ +++ Angle PHI LYS+ 65 281.00 301.00 14 10.56 25.75 *+++ + + + ++++ +++ Angle PHI LYS+ 66 264.00 294.00 9 6.82 32.54 + + + +++ +* + Angle PSI LYS+ 66 320.00 354.00 6 6.01 28.41 ++ * + + + Angle PHI VAL 70 230.00 274.00 6 5.07 37.62 + + + * ++ Angle PSI VAL 70 114.00 134.00 11 7.49 35.37 ++++ ++++ * ++ Angle PHI LEU 71 230.00 270.00 7 4.95 18.88 ++ + + * ++ Angle PSI LEU 71 116.00 136.00 20 43.75 85.65 ++++++++++++*+++++++ Angle PHI PHE 72 237.00 271.00 15 14.54 28.87 ++ ++ ++ + ++++*++ + Angle PSI PHE 72 123.00 143.00 12 11.57 43.87 + ++ + +*++ ++++ Angle PHI LEU 73 225.00 253.00 11 13.58 52.50 +++++* ++++ + Angle PSI LEU 73 132.00 166.00 15 25.68 56.76 ++ ++ * ++ + +++++++ Angle PHI LYS+ 74 213.00 255.00 17 32.71 112.21 +++++++ +++*++ + +++ Angle PSI LYS+ 74 116.00 140.00 13 25.00 93.78 +++ +++ + ++ +++* Angle PHI VAL 75 228.00 266.00 11 13.71 46.67 ++ + ++ *+++ ++ Angle PSI VAL 75 118.00 138.00 7 7.31 31.64 ++ ++ + * + Angle PHI ASP- 76 248.00 290.00 6 4.08 16.45 + * + + + + Angle PSI ASP- 76 96.00 136.00 7 6.46 21.20 *+++ +++ Angle PSI THR 77 321.00 349.00 12 9.04 39.89 ++++ + ++* ++ ++ Angle PHI ASP- 78 280.00 304.00 15 8.80 31.90 ++ ++ +++*+ ++++++ Angle PSI ASP- 78 314.00 352.00 12 6.07 13.13 * + ++ +++++ +++ Angle PHI LYS+ 81 292.00 312.00 12 7.72 17.85 ++ + ++ + + ++ +*+ Angle PSI LYS+ 81 311.00 331.00 10 7.97 49.06 ++ + + +++ + * + Angle PHI SER 82 280.00 300.00 8 8.43 42.21 + ++ +++ * + Angle PSI SER 82 316.00 336.00 15 11.51 27.90 ++*++++ +++ +++ ++ Angle PHI VAL 83 286.00 306.00 12 5.80 15.64 + +++ + + *++ +++ Angle PHI SER 85 285.00 305.00 12 5.84 16.78 + ++ * +++++ ++ + Angle PSI SER 85 309.00 329.00 16 8.42 17.24 +*+++ +++++++ ++++ Angle PSI ASP- 86 324.00 344.00 13 8.52 44.76 + + ++ + + ++*++++ Angle PSI TRP 87 350.00 10.00 6 4.00 11.96 + ++*++ Angle PHI ALA 91 230.00 276.00 14 11.54 29.19 +++++ + ++++++*+ Angle PSI ALA 91 120.00 154.00 19 38.21 72.92 ++++++++ ++++++++++* Angle PHI MET 92 226.00 270.00 20 38.56 58.90 +++++++++++++++++++* Angle PSI MET 92 103.00 165.00 12 12.68 58.28 +++ +++ *+ + + ++ Angle PSI PRO 93 128.00 154.00 12 11.15 57.82 + ++ ++++++ * + + Angle PHI THR 94 210.00 250.00 9 8.51 39.04 + + ++ + + *++ Angle PSI THR 94 127.00 161.00 12 10.04 35.43 + + +++ +++++*+ Angle PHI PHE 95 232.00 254.00 10 7.95 36.57 ++*++++++ + Angle PSI PHE 95 122.00 144.00 10 14.55 76.16 + ++++++ +*+ Angle PHI MET 96 214.00 250.00 9 7.15 26.43 + + ++ * + + ++ Angle PSI MET 96 123.00 155.00 7 4.95 31.15 +* + + ++ + Angle PHI PHE 97 224.00 258.00 10 6.07 31.51 ++ + ++ + *++ + Angle PSI PHE 97 118.00 138.00 14 10.17 25.34 +++* +++ ++++ ++ + Angle PHI LEU 98 212.00 248.00 9 10.17 41.30 +* + + + + +++ Angle PHI LYS+ 99 206.00 226.00 10 5.25 16.47 ++ +*++ ++ + + Angle PHI LYS+ 102 232.00 258.00 9 4.94 13.05 ++ + + + ++* + Angle PSI LYS+ 102 131.00 163.00 7 5.49 23.98 + + ++ *+ + Angle PHI ASP- 105 199.00 229.00 6 5.79 27.65 + * + ++ + Angle PSI ASP- 105 136.00 156.00 10 7.33 27.23 *+++ +++ + ++ Angle PSI LYS+ 106 129.00 157.00 6 5.95 56.51 * ++ ++ + Angle PHI VAL 107 216.00 244.00 10 8.13 49.62 * +++ + + +++ + Angle PSI VAL 107 121.00 145.00 9 8.55 44.74 * + ++ + +++ + Angle PHI VAL 108 242.00 276.00 11 8.66 37.57 +*++ ++ ++ + ++ Angle PSI VAL 108 116.00 140.00 10 5.54 15.06 + + + +++ +* + + Angle PHI LYS+ 111 236.00 278.00 6 3.33 10.08 * + +++ + Angle PSI LYS+ 111 112.00 174.00 8 7.98 32.33 + *+ +++ + + Angle PHI LYS+ 112 291.00 311.00 10 6.32 27.15 + + + + +++ ++* Angle PSI LYS+ 112 310.00 334.00 8 8.11 68.65 + ++ + + * + + Angle PHI ASP- 113 288.00 308.00 7 7.50 49.00 + + *++ + + Angle PSI ASP- 113 312.00 332.00 11 6.75 21.62 ++ + ++* ++ + ++ Angle PHI GLU- 114 283.00 303.00 13 8.37 26.76 +++ +++ *+ + ++++ Angle PSI GLU- 114 310.00 330.00 10 6.64 27.57 + ++++ + * + ++ Angle PHI LEU 115 286.00 306.00 12 8.75 25.59 + +++ ++++ + + +* Angle PSI LEU 115 307.00 327.00 10 6.21 19.98 + +*+ + + ++ + + Angle PHI GLN 116 286.00 306.00 17 14.55 33.02 ++ +++*++++++++ +++ Angle PSI GLN 116 312.00 332.00 7 4.96 23.27 ++ + ++ * + Angle PHI SER 117 287.00 307.00 14 12.66 38.80 + +++++ + ++*+ ++ + Angle PHI THR 118 282.00 302.00 7 4.37 15.58 + +++ *++ Angle PHI ILE 119 291.00 311.00 15 10.60 21.51 + +++*++++++++++ Angle PSI ILE 119 310.00 330.00 6 2.50 10.35 ++ + *++ Angle PHI ALA 120 291.00 311.00 10 6.77 46.77 ++ +* ++ + ++ + Angle PHI LYS+ 121 282.00 302.00 6 3.45 13.40 + *+ + ++ 19 violated distance constraints. 130 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 5.47 +/- 1.60 A (3.37..9.95 A) Average heavy atom RMSD to mean : 5.98 +/- 1.59 A (3.87..10.35 A)