Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 77.39 31 68.1 1.36 63 46.7 0.70 51 804.9 36.39 2 80.64 36 67.0 1.56 71 52.6 0.68 49 792.8 33.38 3 85.46 41 69.5 1.67 58 46.9 0.54 56 884.2 42.96 4 87.08 45 75.9 2.47 66 51.4 0.59 47 709.3 33.19 5 93.32 43 74.2 1.56 77 55.7 0.62 57 932.2 40.80 6 97.05 45 74.6 1.77 78 59.0 0.60 61 974.3 42.27 7 97.25 41 76.6 1.55 88 61.9 0.84 58 894.8 41.30 8 97.90 37 67.5 1.61 81 61.5 0.62 58 998.0 58.84 9 99.38 41 78.0 1.76 90 62.3 0.67 47 744.3 41.63 10 100.83 44 74.8 1.76 102 67.9 0.61 62 843.0 35.62 11 101.84 41 75.2 2.10 82 59.2 0.53 48 803.2 48.17 12 103.85 47 76.4 1.60 83 58.0 0.67 51 909.9 34.51 13 103.90 41 73.5 1.43 97 65.2 0.78 64 1004.1 36.95 14 104.45 38 71.5 2.07 96 61.5 0.68 57 941.0 52.65 15 104.48 43 76.5 1.55 109 68.1 0.67 57 853.8 39.04 16 105.32 45 79.1 1.72 89 58.8 0.54 62 983.2 31.65 17 109.35 47 80.3 1.72 114 74.2 0.75 53 799.4 38.56 18 109.91 39 72.5 1.54 96 60.9 0.63 56 1117.6 46.52 19 110.52 54 83.7 1.41 90 60.2 0.69 55 918.0 34.34 20 111.60 39 75.4 1.87 79 58.7 0.55 54 999.8 53.24 Ave 99.08 42 74.5 1.70 85 59.5 0.65 55 895.4 41.10 +/- 9.61 5 4.2 0.26 14 6.6 0.08 5 99.8 7.28 Min 77.39 31 67.0 1.36 58 46.7 0.53 47 709.3 31.65 Max 111.60 54 83.7 2.47 114 74.2 0.84 64 1117.6 58.84 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 HE22 GLN 102 - QB ALA 103 4.46 10 0.61 1.76 + + + *++ +++ + # peak 165 # SUP 1.44 QE PHE 34 - QB ALA 103 # SUP 0.29 HN ARG+ 84 - QB ALA 103 # SUP 0.16 HZ PHE 34 - QB ALA 103 # SUP 0.29 QD PHE 34 - QB ALA 103 # SUP 0.58 Upper HA ASN 89 - QG1 VAL 94 5.50 6 0.49 1.54 + + *+ + + # peak 294 # SUP 0.85 QG1 VAL 94 - HA LYS+ 113 # SUP 0.02 Upper QG2 VAL 87 - HA ASN 89 5.46 6 0.43 0.88 + + + + +* # peak 372 # SUP 7.13 HA ASN 89 - QG2 VAL 105 # SUP 4.16 Upper HA GLU- 56 - HA1 GLY 58 5.50 7 0.48 1.18 + + + + + *+ # peak 972 # SUP 3.34 Upper QD1 ILE 19 - HB3 MET 97 4.23 6 0.50 1.10 + + +* + + # peak 1114 # SUP 3.51 QD1 ILE 19 - HB VAL 99 # SUP 1.03 Upper HG LEU 17 - HA LEU 90 4.48 6 0.48 1.44 ++ + + * + # peak 1152 # SUP 2.64 HB3 LEU 17 - HA LEU 90 # SUP 3.92 Upper QD1 ILE 48 - HB3 LEU 67 4.40 8 0.52 1.14 + + ++ + + +* # peak 1153 # SUP 2.34 Upper HA ASN 89 - HA ALA 91 5.50 13 0.67 0.97 * ++++ + +++++ ++ # peak 1246 # SUP 2.82 HA ALA 91 - HA ALA 93 # SUP 0.02 Upper HD3 PRO 86 - HA ASN 89 4.51 7 0.39 0.99 ++ + + + + * # peak 1287 # SUP 2.44 HA ASN 89 - HD3 PRO 116 # SUP 0.29 Upper HB3 LEU 43 - HG3 GLU- 45 4.25 6 0.40 1.26 + ++ + + * # peak 1838 # SUP 1.33 HB3 LEU 43 - HG2 GLU- 45 # SUP 1.65 HG2 GLU- 45 - HB VAL 47 # SUP 0.24 HG3 GLU- 45 - HA1 GLY 58 # SUP 0.02 HG3 GLU- 45 - HG3 GLU- 56 # SUP 0.02 HG3 GLU- 45 - HB VAL 47 # SUP 0.02 HB2 ASP- 28 - HG3 GLU- 45 # SUP 0.11 Upper HG LEU 74 - HG2 GLN 102 4.86 7 0.45 1.17 + * +++ ++ # peak 1933 # SUP 2.64 Upper HA ASN 89 - HB3 PRO 104 4.79 6 0.38 1.00 + + + + +* # peak 2066 # SUP 5.35 HA SER 88 - HB3 PRO 104 # SUP 1.33 HA VAL 73 - HB3 PRO 104 # SUP 0.35 Upper HA ASN 89 - HB2 PRO 104 5.50 6 0.39 1.43 + + +* ++ # peak 2071 # SUP 6.79 Upper HG LEU 17 - HG LEU 74 4.57 9 0.54 1.32 + + + ++++ + * # peak 2630 # SUP 2.55 Upper QD2 LEU 74 - HA ASN 89 5.50 6 0.32 1.61 ++ *+ + + # peak 2672 # SUP 1.30 HA LEU 43 - QD2 LEU 74 # SUP 0.02 Upper QD2 LEU 23 - HA LYS+ 113 5.50 6 0.52 1.72 ++ + + * + # peak 2866 # SUP 0.68 QD2 LEU 23 - HA GLU- 107 # SUP 0.24 QD2 LEU 23 - HA ASN 89 # SUP 0.75 QD2 LEU 23 - HA MET 97 # SUP 0.02 Upper HA LYS+ 60 - HB THR 61 3.91 17 0.79 1.21 + +++++ +*++ +++++++ # peak 3343 # SUP 2.91 Upper QD1 LEU 23 - HA LYS+ 113 5.38 10 0.61 1.76 ++++ ++* ++ + # peak 3376 # SUP 1.16 QD1 LEU 23 - HA GLU- 107 # SUP 0.31 QD1 LEU 23 - HA MET 97 # SUP 0.27 Upper HG13 ILE 19 - HA ASN 89 5.50 11 0.63 1.45 + + ++ +++ +* ++ # peak 3475 # SUP 3.72 HG13 ILE 19 - HA VAL 73 # SUP 1.30 Upper QG2 VAL 94 - HB THR 96 4.99 9 0.54 1.57 + + ++ +*+ ++ # peak 3564 # SUP 1.45 QD1 ILE 19 - HB THR 96 # SUP 2.00 HG12 ILE 19 - HB THR 96 # SUP 1.38 Upper HA1 GLY 58 - HB VAL 62 3.79 8 0.44 0.87 +++ +* +++ # peak 3580 # SUP 1.44 HB VAL 62 - HB VAL 65 # SUP 0.35 HG3 ARG+ 53 - HB VAL 62 # SUP 0.02 HB2 GLU- 45 - HB VAL 62 # SUP 0.02 HB2 LEU 43 - HB VAL 62 # SUP 0.02 Upper HB2 LYS+ 20 - HG3 PRO 31 5.50 8 0.45 1.62 + + *+ ++++ # peak 3637 # SUP 2.35 HB3 LYS+ 20 - HG3 PRO 31 # SUP 1.85 HB3 LYS+ 20 - HB ILE 29 # SUP 2.73 HB2 LYS+ 20 - HB ILE 29 # SUP 2.58 Upper QD1 ILE 48 - HG3 GLU- 56 5.50 7 0.46 1.47 +++++ + * # peak 3642 # SUP 1.01 HG13 ILE 48 - HG3 GLU- 56 # SUP 0.59 HG12 ILE 48 - HG3 GLU- 56 # SUP 0.02 Upper HB3 LEU 43 - HG3 GLU- 45 4.30 6 0.39 1.31 + ++ + + * # peak 3647 # SUP 1.33 HB3 LEU 43 - HG2 GLU- 45 # SUP 1.65 HG3 GLU- 45 - HG3 GLU- 56 # SUP 0.02 HG2 GLU- 45 - HB VAL 47 # SUP 0.24 HG3 GLU- 45 - HA1 GLY 58 # SUP 0.02 Upper QD1 ILE 19 - HB3 PHE 34 5.50 7 0.36 0.92 * + + + + ++ # peak 3792 # SUP 2.06 QD1 ILE 19 - HA ASN 89 # SUP 4.39 QD1 ILE 19 - HD3 PRO 35 # SUP 1.01 HB3 PHE 34 - QD1 ILE 68 # SUP 0.21 Upper QD1 ILE 19 - QD PHE 34 4.31 10 0.59 1.25 ++++ + + ++ *+ # peak 291 # SUP 4.73 HG12 ILE 19 - QD PHE 34 # SUP 1.88 Upper QE PHE 21 - QE PHE 34 4.75 6 0.30 1.27 + +++ * + # peak 320 # SUP 1.20 QE PHE 21 - HN VAL 47 # SUP 0.29 QE PHE 21 - QD PHE 34 # SUP 0.51 QE PHE 21 - HE22 GLN 102 # SUP 0.51 QE PHE 21 - HZ PHE 34 # SUP 0.02 Upper HN LYS+ 66 - HB2 LEU 67 4.52 9 0.56 2.47 ++ * + + + ++ + # peak 25 # SUP 1.67 Upper HN MET 97 - HA HIS+ 98 4.28 11 0.67 1.68 + ++ + +++ + + +* # peak 71 # SUP 1.57 Upper HN LYS+ 20 - HN MET 97 4.96 6 0.41 0.99 * + + + + + # peak 73 # SUP 0.89 Upper HA VAL 73 - HN THR 95 4.69 8 0.50 1.65 + + + ++ + +* # peak 97 # SUP 6.62 HA ASN 89 - HN THR 95 # SUP 1.08 Upper HN GLU- 18 - HB VAL 94 4.54 7 0.39 1.20 +*++ + + + # peak 200 # SUP 0.38 HN GLU- 18 - HB2 ARG+ 84 # SUP 0.02 Upper HN VAL 73 - HB2 GLU- 75 3.74 6 0.51 1.60 + + + *+ + # peak 218 # SUP 0.63 HN VAL 73 - HG3 PRO 104 # SUP 0.35 HG3 PRO 31 - HN VAL 73 # SUP 0.02 Upper HN ALA 42 - HG LEU 43 3.56 6 0.43 0.87 * + + + ++ # peak 233 # SUP 0.81 Upper HA VAL 73 - HN ALA 93 4.07 18 0.81 1.21 +++++*++++++ ++++++ # peak 291 # SUP 1.98 HA LEU 90 - HN ALA 93 # SUP 1.57 HA ASN 89 - HN ALA 93 # SUP 1.79 Upper QG2 THR 39 - HN ILE 68 4.80 13 0.70 1.35 + + ++ +++ + + +* ++ # peak 458 # SUP 0.91 QB ALA 42 - HN ILE 68 # SUP 0.27 HN ILE 68 - HG LEU 74 # SUP 1.06 HG13 ILE 19 - HN ILE 68 # SUP 1.63 QG2 THR 38 - HN ILE 68 # SUP 0.19 Upper HN SER 85 - HA ASN 89 5.32 7 0.42 0.90 ++ * + +++ # peak 589 # SUP 2.23 HA TYR 83 - HN SER 85 # SUP 1.30 Upper HA1 GLY 30 - HN LYS+ 44 4.55 13 0.77 1.39 ++ + + +*+ + +++++ # peak 777 # SUP 1.40 HN LYS+ 44 - HA ILE 48 # SUP 0.43 HN LYS+ 44 - HB3 SER 69 # SUP 0.42 Upper HN SER 27 - HA ILE 48 4.42 6 0.40 0.97 +*++ + + # peak 817 # SUP 2.54 HN SER 27 - HB3 SER 88 # SUP 0.60 HN SER 27 - HA ASN 89 # SUP 0.28 Upper HN SER 27 - HB ILE 48 5.17 6 0.46 0.89 + + + ++ * # peak 818 # SUP 0.75 HN SER 27 - HB3 GLU- 50 # SUP 0.02 Upper HA2 GLY 26 - HN ASP- 28 3.64 11 0.65 1.43 +++ + ++*+ + ++ # peak 824 # SUP 2.25 HA1 GLY 26 - HN ASP- 28 # SUP 1.54 Upper HA ASN 89 - HN GLY 92 3.69 9 0.51 1.14 * + + +++ + + + # peak 1017 # SUP 2.95 HA GLU- 18 - HN GLY 92 # SUP 0.56 HA VAL 73 - HN GLY 92 # SUP 1.27 Upper HN PHE 21 - HB ILE 29 5.00 10 0.69 1.65 + +++* +++++ # peak 1144 # SUP 4.74 HN PHE 21 - HB2 LEU 23 # SUP 0.35 Upper HN THR 46 - HA ILE 48 5.13 20 1.22 1.55 ++++++*+++++++++++++ # peak 1171 # SUP 1.42 Upper HN ILE 19 - HA ASN 89 5.01 11 0.78 1.67 + ++ + ++*++ + + # peak 1176 # SUP 3.14 HN ILE 19 - HB3 SER 88 # SUP 0.75 Upper HG LEU 74 - HN VAL 99 5.50 11 0.67 2.10 + ++ ++* ++++ + # peak 1192 # SUP 2.99 Upper HN LEU 17 - QG2 ILE 19 5.50 9 0.60 1.65 +++ ++ +* + + # peak 1229 # SUP 2.20 QG2 ILE 19 - HN THR 96 # SUP 0.62 Angle PHI LEU 17 229.00 273.00 9 4.67 11.31 + + + + * ++++ Angle PSI LEU 17 116.00 146.00 10 5.48 17.77 +++++ ++++* Angle PHI ILE 19 239.00 273.00 11 9.39 28.34 ++ *++++ +++ + Angle PSI ILE 19 124.00 144.00 9 6.18 27.44 + +++ + +* ++ Angle PHI LYS+ 20 204.00 242.00 12 9.22 25.27 + ++++ +++ + +* + Angle PSI LYS+ 20 128.00 162.00 10 6.38 32.94 ++ ++*+ + +++ Angle PHI PHE 21 237.00 261.00 8 5.09 18.94 + + + * + ++ + Angle PSI PHE 21 106.00 132.00 11 8.17 33.05 + +++ ++++ + *+ Angle PHI ARG+ 22 225.00 267.00 10 7.50 24.87 + ++ ++++ +*+ Angle PHI ASP- 25 248.00 276.00 7 4.45 21.59 + * + ++ ++ Angle PHI ASP- 28 210.00 256.00 9 6.54 24.55 + + + + +*+ + + Angle PSI ASP- 28 127.00 157.00 10 5.44 16.82 ++++*+ + + ++ Angle PHI ILE 29 214.00 268.00 10 6.90 28.55 + + +++ ++ * ++ Angle PSI ILE 29 109.00 149.00 7 6.03 32.07 + + + *++ + Angle PSI PRO 31 128.00 150.00 12 11.19 28.80 + + ++++ + +++*+ Angle PHI LYS+ 32 205.00 253.00 13 9.52 29.95 ++ +++ + + +*+++ + Angle PSI LYS+ 32 137.00 157.00 14 11.37 28.59 ++++++ + +++* +++ Angle PHI ALA 33 246.00 278.00 15 12.53 35.15 ++++++ +++++ +*++ Angle PSI ALA 33 120.00 148.00 14 9.86 22.35 ++++++ + ++ +++*+ Angle PHI VAL 40 282.00 302.00 7 4.58 15.68 + ++ *++ + Angle PHI SER 41 281.00 301.00 13 6.78 14.81 ++ + +++++++ +* + Angle PHI ALA 42 282.00 302.00 11 5.79 15.19 ++ + +*+ + ++ ++ Angle PSI ALA 42 314.00 334.00 16 12.71 26.25 + ++++*+++++++ + ++ Angle PHI LEU 43 283.00 303.00 13 9.40 23.72 + + ++ +++ + ++*++ Angle PSI LEU 43 314.00 338.00 13 14.27 48.17 +++++ ++* ++++ + Angle PHI LYS+ 44 263.00 301.00 9 6.31 19.30 + + *+++ ++ + Angle PSI LYS+ 44 314.00 10.00 9 8.33 33.86 + +*+ + + + ++ Angle PHI GLU- 45 283.00 303.00 9 5.64 25.49 +*++ + + +++ Angle PSI GLU- 45 311.00 337.00 19 15.93 28.26 +++++* +++++++++++++ Angle PHI THR 46 286.00 306.00 9 6.46 32.72 ++ ++ + + ++ * Angle PSI THR 46 307.00 333.00 10 8.12 26.54 ++* +++ ++++ Angle PHI VAL 47 286.00 306.00 17 23.40 44.19 ++ +++ +++++++++++* Angle PSI VAL 47 304.00 324.00 6 3.79 22.79 + + + + + * Angle PHI ILE 48 291.00 311.00 6 5.59 31.14 ++++ + * Angle PSI ILE 48 308.00 328.00 18 10.30 24.03 +++ ++++++ ++++++++* Angle PHI TRP 51 251.00 281.00 7 3.98 12.25 ++ + +* ++ Angle PSI TRP 51 110.00 138.00 10 8.09 21.21 + + + +++ ++* + Angle PHI ARG+ 53 285.00 305.00 6 4.20 9.83 ++ + + *+ Angle PSI ARG+ 53 314.00 334.00 18 21.84 58.84 +++++ +*++++++ +++++ Angle PHI GLU- 54 256.00 286.00 17 16.13 43.56 ++++ +*++++++ +++++ Angle PSI GLU- 54 331.00 13.00 12 7.06 14.36 + ++ *+++ + +++ + Angle PHI THR 61 232.00 276.00 19 13.66 24.18 *++++++++++++++++++ Angle PSI THR 61 147.00 175.00 17 13.95 38.59 + ++++ ++++++++++ +* Angle PHI VAL 62 289.00 309.00 17 15.01 30.21 + ++++++++++*+ ++ ++ Angle PSI VAL 65 92.00 130.00 18 12.85 29.11 ++++*+++ ++++++++ ++ Angle PHI LYS+ 66 235.00 281.00 11 9.88 30.42 *++ +++ + + + + + Angle PSI LYS+ 66 118.00 152.00 11 5.43 15.77 + *++ +++++ ++ Angle PHI LEU 67 223.00 259.00 9 6.70 24.90 *++ + +++ ++ Angle PSI LEU 67 135.00 155.00 19 17.79 33.52 +++ +++++++++++++++* Angle PHI ILE 68 227.00 253.00 18 22.10 41.25 ++++++ ++++ +++++*++ Angle PSI ILE 68 110.00 146.00 15 13.52 40.38 +++++++ + ++ ++++* Angle PHI SER 69 218.00 274.00 14 11.20 24.51 ++++ +++ + + +* +++ Angle PSI SER 69 110.00 134.00 8 4.58 12.42 +++* +++ + Angle PSI LYS+ 72 116.00 150.00 14 7.90 26.50 ++ +++* + +++ ++++ Angle PHI VAL 73 244.00 278.00 6 3.94 15.08 * + + +++ Angle PSI VAL 73 107.00 137.00 6 3.76 15.04 *++ + ++ Angle PHI THR 79 222.00 272.00 6 4.10 12.26 * ++ + + + Angle PSI VAL 80 313.00 333.00 8 4.70 17.49 + + +* ++ ++ Angle PHI SER 85 256.00 276.00 7 4.35 19.75 +*+ + ++ + Angle PHI LEU 90 254.00 298.00 13 6.34 16.05 ++++++ ++ +* +++ Angle PHI GLY 92 77.00 97.00 8 3.68 10.58 *+ +++ + + + Angle PHI ALA 93 251.00 297.00 18 15.46 34.51 ++ ++++++++*++++++ + Angle PSI ALA 93 109.00 151.00 15 12.45 34.81 + +++ ++++ *+++++ + Angle PHI VAL 94 245.00 279.00 14 8.93 30.89 + +++ ++ ++ ++*+++ Angle PSI VAL 94 119.00 147.00 18 17.11 26.91 ++++++ +++++++ *++++ Angle PHI THR 95 219.00 273.00 7 5.46 24.43 *++ ++ ++ Angle PSI THR 95 113.00 139.00 20 18.79 36.95 ++++++++++++*+++++++ Angle PHI THR 96 246.00 294.00 18 15.71 53.24 ++++++++++ ++ +++++* Angle PSI THR 96 116.00 146.00 20 24.12 41.51 +++++++++++++*++++++ Angle PHI MET 97 248.00 292.00 20 24.46 41.30 ++++++*+++++++++++++ Angle PSI MET 97 120.00 166.00 9 9.89 52.65 + ++ + +++ * + Angle PHI HIS+ 98 248.00 288.00 14 10.44 35.89 +++++ + +++ ++ ++* Angle PSI HIS+ 98 121.00 149.00 17 16.72 40.07 +++++++*++ + +++++ + Angle PHI VAL 99 242.00 268.00 17 20.68 45.74 +++++++*++ + ++++++ Angle PSI VAL 99 121.00 143.00 15 13.73 28.92 ++++ +*+ ++ ++++++ Angle PHI ILE 100 227.00 273.00 13 8.97 31.56 +++ ++*+ ++ ++ ++ Angle PSI ILE 100 113.00 143.00 15 13.16 36.74 + ++ *++++++ + ++++ Angle PHI ILE 101 252.00 274.00 12 9.49 28.58 + ++++ + +++* ++ Angle PSI ILE 101 107.00 131.00 16 12.06 34.06 +++++++ +++ +*+++ + Angle PHI GLN 102 231.00 287.00 13 13.68 42.96 + *+ +++++ + ++++ Angle PSI GLN 102 122.00 152.00 9 8.85 26.82 + ++ + + +++ * Angle PSI VAL 105 109.00 151.00 10 6.34 17.49 + + + +++ + ++ * Angle PHI THR 106 251.00 289.00 9 3.98 13.32 + + + + + ++ +* 47 violated distance constraints. 83 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 4.58 +/- 1.34 A (3.13..8.07 A) Average heavy atom RMSD to mean : 5.23 +/- 1.35 A (3.67..8.65 A)