Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 99.27 38 70.0 2.31 99 65.7 0.63 53 786.0 37.20 2 99.90 43 75.6 2.07 66 50.2 0.62 46 816.9 50.41 3 103.15 42 74.2 1.61 92 64.8 0.60 51 829.7 46.97 4 107.16 48 77.9 1.87 74 56.4 0.57 51 938.0 53.57 5 108.12 47 74.4 2.01 97 65.9 0.66 52 833.7 50.80 6 112.11 47 78.5 2.42 100 64.2 0.66 41 800.4 49.57 7 112.38 50 75.6 2.06 100 67.8 0.67 58 866.1 39.85 8 113.53 56 84.3 1.55 87 64.8 0.72 53 906.7 48.63 9 113.78 55 83.7 1.67 88 60.1 0.61 56 903.4 52.56 10 114.29 47 79.7 2.02 103 65.3 0.82 53 917.2 44.10 11 114.50 60 77.8 1.75 98 65.1 0.71 50 878.2 46.55 12 115.05 40 74.6 2.60 78 57.7 0.61 49 964.4 61.40 13 117.35 46 79.6 1.90 84 60.1 0.64 57 1064.3 51.43 14 120.48 45 77.6 1.98 100 70.5 0.79 52 985.7 50.73 15 120.65 48 81.1 2.28 108 66.7 0.60 51 950.4 41.04 16 121.48 45 76.7 1.88 106 67.4 0.56 56 943.3 56.58 17 121.65 59 80.9 2.08 112 66.8 0.67 57 989.9 63.95 18 121.89 46 79.8 1.90 114 73.4 0.94 59 949.5 45.38 19 123.02 55 79.2 1.63 105 71.8 0.63 47 962.8 69.54 20 123.46 48 82.3 2.35 104 70.8 0.72 51 920.3 44.25 Ave 114.16 48 78.2 2.00 96 64.8 0.67 52 910.4 50.23 +/- 7.30 6 3.4 0.28 12 5.5 0.09 4 70.1 7.85 Min 99.27 38 70.0 1.55 66 50.2 0.56 41 786.0 37.20 Max 123.46 60 84.3 2.60 114 73.4 0.94 59 1064.3 69.54 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 ILE 48 - QD1 LEU 74 5.50 15 0.97 2.35 + ++ ++++++ +++++ * # peak 40 # SUP 0.54 QD1 LEU 74 - HA ASN 89 # SUP 0.72 Upper HN LYS+ 20 - QG2 VAL 94 5.50 10 0.53 1.64 + + + ++ +++* + # peak 160 # SUP 0.51 HN SER 85 - QG2 VAL 94 # SUP 0.02 HN VAL 80 - QG2 VAL 94 # SUP 0.02 Upper HA ASN 89 - QG2 THR 106 4.04 9 0.56 1.88 + ++ + + + * + + # peak 186 # SUP 1.62 HB2 SER 88 - QG2 THR 106 # SUP 0.53 Upper HA VAL 73 - HN VAL 94 4.42 9 0.59 1.61 +*+ + + ++ ++ # peak 287 # SUP 6.13 HN LEU 67 - HA VAL 73 # SUP 1.58 HA VAL 73 - HN VAL 105 # SUP 0.51 Upper HA ILE 68 - HA VAL 73 5.50 12 0.70 1.79 + + + + +* + +++ ++ # peak 293 # SUP 2.96 Upper HG3 PRO 86 - HB2 SER 88 5.27 8 0.39 0.90 +++ + *+ + + # peak 390 # SUP 3.60 Upper HG3 PRO 86 - HB3 SER 88 5.50 7 0.41 0.95 *++ + + + + # peak 726 # SUP 2.80 Upper HA ASN 89 - HA ALA 91 5.50 17 0.81 1.13 ++++++ + ++++++ ++*+ # peak 1246 # SUP 2.89 HA ALA 91 - HA ALA 93 # SUP 0.02 Upper HD3 PRO 86 - HA ASN 89 4.52 16 0.76 1.34 ++++ ++ ++++*+ ++++ # peak 1287 # SUP 1.56 HD3 PRO 86 - HA THR 95 # SUP 0.72 Upper HA ASN 89 - HD2 PRO 104 2.70 12 0.64 1.18 ++ +++++ + *++ + # peak 1301 # SUP 6.75 Upper HB3 LEU 67 - HG LEU 74 5.31 8 0.38 0.99 + *+ + + + + + # peak 1365 # SUP 4.79 HB3 LEU 67 - HB ILE 68 # SUP 3.78 Upper HE3 LYS+ 20 - HG LEU 74 4.89 6 0.39 1.12 + + ++ + * # peak 1698 # SUP 3.04 Upper HB ILE 68 - HG LEU 74 5.50 8 0.50 1.40 +++ + ++ +* # peak 1706 # SUP 5.50 Upper HG3 GLU- 75 - HB3 MET 97 5.50 7 0.42 1.23 ++++ + + * # peak 1914 # SUP 1.23 HG3 GLU- 75 - HB VAL 99 # SUP 0.57 HA1 GLY 58 - HB VAL 99 # SUP 0.81 Upper HB3 LYS+ 72 - HN VAL 94 5.20 8 0.40 1.19 + + + + *++ + # peak 1924 # SUP 3.95 Upper HB3 ARG+ 53 - HB3 LYS+ 55 4.04 14 0.77 1.46 +*++++++ +++++ + # peak 2054 # SUP 0.99 HB3 LYS+ 55 - HB3 LYS+ 63 # SUP 0.23 HG2 PRO 31 - HB3 LYS+ 55 # SUP 0.02 HB3 LYS+ 44 - HB3 LYS+ 55 # SUP 0.02 Upper HB2 GLU- 50 - HA1 GLY 58 5.50 7 0.39 1.29 + + ++ ++* # peak 2315 # SUP 0.51 HG3 GLU- 45 - HB2 GLU- 50 # SUP 2.27 HG2 GLU- 45 - HB2 GLU- 50 # SUP 2.61 Upper HB2 GLU- 45 - HB2 GLU- 50 4.67 13 0.90 1.92 ++ ++ + + ++++++* # peak 2325 # SUP 3.45 HB3 GLU- 45 - HB2 GLU- 50 # SUP 4.20 HB2 LYS+ 44 - HB2 GLU- 50 # SUP 1.37 Upper HN LEU 43 - QD2 LEU 74 5.50 14 1.13 2.28 +++ + ++++++++* + # peak 2670 # SUP 1.01 Upper HG2 LYS+ 20 - HG LEU 74 3.41 9 0.55 1.24 +++ * ++ +++ # peak 2783 # SUP 3.40 HG2 LYS+ 20 - HG13 ILE 100 # SUP 1.08 Upper HA LYS+ 60 - HB THR 61 3.92 6 0.54 1.13 +*+ ++ + # peak 3343 # SUP 2.68 Upper HA1 GLY 58 - QD2 LEU 74 5.50 9 0.57 1.43 + + + + + + ++ * # peak 3440 # SUP 1.08 QD2 LEU 74 - HB2 PRO 86 # SUP 0.02 Upper HG2 GLU- 18 - HG LEU 74 5.50 7 0.44 1.48 + + +*++ + # peak 3639 # SUP 1.79 HG2 GLU- 18 - QB ALA 33 # SUP 0.17 HG2 GLU- 18 - HG3 LYS+ 32 # SUP 0.23 Upper QD PHE 21 - HB ILE 68 5.50 7 0.37 1.45 + ++ ++ * + # peak 3697 # SUP 0.75 HZ PHE 21 - HB ILE 68 # SUP 1.38 Upper HA ILE 68 - QB ALA 70 5.50 8 0.43 1.03 + + ++ ++*+ # peak 3811 # SUP 1.23 Upper HN LEU 23 - HB3 GLU- 50 5.27 15 0.88 1.92 +++ + *+++++++ +++ # peak 21 # SUP 0.75 Upper HN LYS+ 66 - HB2 LEU 67 4.48 10 0.54 1.32 + ++ * + + + + ++ # peak 25 # SUP 1.69 HN LYS+ 66 - HB3 MET 97 # SUP 0.02 Upper HA ASN 89 - HN GLN 102 4.79 9 0.58 1.73 + + * + + ++ ++ # peak 45 # SUP 4.19 HA GLU- 18 - HN GLN 102 # SUP 1.73 HA VAL 73 - HN GLN 102 # SUP 1.22 Upper HG LEU 74 - HN ILE 101 4.69 8 0.57 2.06 + *++ ++ ++ # peak 54 # SUP 4.60 HB3 LEU 74 - HN ILE 101 # SUP 2.25 Upper QG2 VAL 94 - HN MET 97 4.20 7 0.40 1.53 + *++++ + # peak 69 # SUP 1.17 QD1 ILE 19 - HN MET 97 # SUP 0.49 HG12 ILE 19 - HN MET 97 # SUP 0.90 HG LEU 67 - HN MET 97 # SUP 0.12 HN MET 97 - QG2 ILE 101 # SUP 0.10 Upper HN MET 97 - HA HIS+ 98 4.24 20 0.98 1.67 ++++++++*+++++++++++ # peak 71 # SUP 1.73 HA ALA 33 - HN MET 97 # SUP 0.25 Upper HA VAL 73 - HN THR 95 3.52 13 0.84 1.71 +++*+ ++ + ++ ++ + # peak 91 # SUP 5.43 HA ASN 89 - HN THR 95 # SUP 4.59 Upper HN TRP 51 - HD2 PRO 52 3.76 6 0.43 1.20 + * + ++ + # peak 170 # SUP 2.61 HA ILE 48 - HN TRP 51 # SUP 0.87 Upper HA VAL 73 - HN THR 96 3.43 13 0.77 2.06 + + + + *++++++++ # peak 185 # SUP 3.49 HA SER 88 - HN THR 96 # SUP 1.88 HA ASN 89 - HN THR 96 # SUP 2.58 HN LEU 17 - HA ASN 89 # SUP 4.32 Upper HN THR 96 - HB3 MET 97 5.22 9 0.52 1.29 + + +*++++ + # peak 191 # SUP 3.13 Upper HG3 PRO 31 - HN VAL 73 3.70 9 0.68 2.42 + *+ ++ +++ + # peak 218 # SUP 0.69 HN VAL 73 - HB2 GLU- 75 # SUP 0.70 HN VAL 73 - HG3 PRO 104 # SUP 0.52 Upper HN GLU- 56 - HA1 GLY 58 4.52 8 0.46 1.32 +++ + ++* + # peak 228 # SUP 2.20 HG3 GLU- 50 - HN GLU- 56 # SUP 0.66 Upper HA VAL 73 - HN ASN 76 3.89 15 0.94 1.98 + ++++ +++ +*++ +++ # peak 282 # SUP 1.52 HA GLU- 18 - HN ASN 76 # SUP 0.02 Upper HA ASN 89 - HN ALA 93 4.04 6 0.37 0.96 ++ + * + + # peak 291 # SUP 2.28 HA LEU 90 - HN ALA 93 # SUP 1.69 HN ALA 93 - HA PRO 104 # SUP 1.16 HA VAL 73 - HN ALA 93 # SUP 1.43 Upper HN ILE 68 - HG LEU 74 4.76 6 0.40 1.42 + * + ++ + # peak 458 # SUP 3.70 QG2 THR 38 - HN ILE 68 # SUP 0.08 Upper HN ILE 68 - HN HIS+ 98 4.94 14 0.81 1.90 ++ + +++ ++*++++ + # peak 460 # SUP 0.36 HN ILE 68 - HN ALA 70 # SUP 0.99 Upper HA ASN 89 - HN VAL 94 4.49 11 0.75 1.73 * + + +++++ ++ + # peak 470 # SUP 4.94 Upper HG LEU 74 - HN VAL 94 4.19 9 0.53 1.15 +++ + + + * ++ # peak 506 # SUP 1.92 QB ALA 91 - HN VAL 94 # SUP 0.75 HG13 ILE 19 - HN VAL 94 # SUP 0.77 HB3 LYS+ 20 - HN VAL 94 # SUP 0.64 HB2 LYS+ 20 - HN VAL 94 # SUP 0.47 HD3 LYS+ 20 - HN VAL 94 # SUP 0.47 HG3 LYS+ 20 - HN VAL 94 # SUP 0.47 Upper HN VAL 99 - QD1 ILE 101 5.25 9 0.54 1.45 + + + * + ++ + + # peak 541 # SUP 1.56 Upper HA ASN 89 - HN VAL 105 3.27 11 0.61 1.36 + ++ +*+ + ++ ++ # peak 555 # SUP 7.37 HA SER 88 - HN VAL 105 # SUP 2.79 HA VAL 73 - HN VAL 94 # SUP 6.13 HA ASN 89 - HN VAL 94 # SUP 4.94 Upper HN LYS+ 81 - HG3 ARG+ 84 3.67 10 0.52 0.77 + + + + *++ + ++ # peak 718 # SUP 2.52 HG3 ARG+ 84 - HN THR 106 # SUP 0.75 HG3 LYS+ 78 - HN LYS+ 81 # SUP 0.78 Upper HG LEU 43 - HN GLU- 45 4.62 9 0.46 1.14 * ++++ + + + + # peak 752 # SUP 1.82 HN GLU- 45 - HG LEU 74 # SUP 0.26 Upper HN LYS+ 44 - HA1 GLY 58 4.24 15 1.02 2.60 +++++ +++ +* ++ +++ # peak 776 # SUP 3.35 HN LYS+ 44 - HG2 GLU- 56 # SUP 0.46 Upper HN THR 39 - HG LEU 43 4.27 7 0.50 1.11 * ++ +++ + # peak 807 # SUP 0.75 HN THR 39 - QG2 VAL 80 # SUP 0.02 Upper HN GLY 30 - HN LYS+ 32 5.50 8 0.60 1.14 ++ ++ + ++* # peak 919 # SUP 1.28 Upper HA ASN 89 - HN GLY 92 3.66 7 0.44 1.39 ++*++ ++ # peak 1017 # SUP 2.97 HA ALA 11 - HN GLY 92 # SUP 0.42 Upper HN GLY 71 - QG2 VAL 94 4.17 8 0.54 1.45 ++++ + + * + # peak 1074 # SUP 1.76 QD1 ILE 19 - HN GLY 71 # SUP 0.76 HG12 ILE 19 - HN GLY 71 # SUP 0.32 Upper HN ARG+ 53 - HB3 GLU- 54 3.97 7 0.48 1.38 +* + + + ++ # peak 1099 # SUP 2.61 HN ARG+ 53 - HB3 GLU- 56 # SUP 0.24 Upper HN ARG+ 53 - HA LYS+ 55 5.22 10 0.55 1.07 + ++ ++ + +++ * # peak 1101 # SUP 0.57 Angle PSI LEU 17 116.00 146.00 9 5.21 18.29 + + * +++++ + Angle PHI ILE 19 239.00 273.00 7 7.38 50.80 * + + +++ + Angle PSI ILE 19 124.00 144.00 9 5.87 16.76 +* + + + +++ + Angle PHI LYS+ 20 204.00 242.00 8 5.05 17.60 + + +* ++ + + Angle PSI LYS+ 20 128.00 162.00 6 5.11 33.47 ++ *+ + + Angle PHI PHE 21 237.00 261.00 11 10.95 50.73 + + ++++ + *+ + + Angle PSI PHE 21 106.00 132.00 13 11.34 44.25 ++ ++++ ++ + +++* Angle PHI ARG+ 22 225.00 267.00 11 10.16 30.42 ++++ ++*++ ++ Angle PSI ARG+ 22 107.00 141.00 6 4.50 14.53 + ++ +* + Angle PSI ILE 29 109.00 149.00 9 4.69 14.29 ++++ + + *+ + Angle PSI PRO 31 128.00 150.00 9 5.56 13.56 ++ + + + ++ + * Angle PHI LYS+ 32 205.00 253.00 6 3.94 19.59 +* ++ ++ Angle PSI LYS+ 32 137.00 157.00 10 9.63 42.95 ++ ++ + *+ +++ Angle PHI ALA 33 246.00 278.00 6 7.77 35.38 * ++ + ++ Angle PHI VAL 40 282.00 302.00 8 3.97 13.27 * + ++ ++ + + Angle PHI SER 41 281.00 301.00 8 8.05 26.80 + +*+ + + ++ Angle PSI SER 41 309.00 329.00 9 4.00 10.75 + + +++ ++*+ Angle PHI ALA 42 282.00 302.00 6 3.21 18.19 + + * + ++ Angle PSI ALA 42 314.00 334.00 10 4.75 10.62 + ++++ + +* ++ Angle PHI LEU 43 283.00 303.00 10 5.03 16.65 + ++* + + ++++ Angle PSI LEU 43 314.00 338.00 12 8.23 24.93 + + + ++++++ + *+ Angle PHI LYS+ 44 263.00 301.00 7 4.47 19.99 + * + + ++ + Angle PSI LYS+ 44 314.00 10.00 10 6.92 23.57 + + + +++++* + Angle PHI GLU- 45 283.00 303.00 8 6.65 31.74 + + +++ * ++ Angle PSI GLU- 45 311.00 337.00 13 11.86 37.83 ++ ++++ ++ +++ *+ Angle PHI THR 46 286.00 306.00 12 14.68 48.63 + ++*+++ + + ++ + Angle PSI THR 46 307.00 333.00 7 5.61 26.78 + * +++ + + Angle PHI VAL 47 286.00 306.00 16 16.51 39.84 ++ ++ +++++++*++++ Angle PSI VAL 47 304.00 324.00 12 9.89 34.36 ++ + ++ + +* ++ ++ Angle PHI ILE 48 291.00 311.00 11 6.17 22.18 ++++*+ + + ++ + Angle PSI ILE 48 308.00 328.00 15 9.78 21.36 *++++ +++ ++++++ + Angle PHI TRP 51 251.00 281.00 15 10.27 37.45 ++++ ++ +++++++*+ Angle PSI TRP 51 110.00 138.00 13 11.33 28.62 *+++ +++ ++ + + ++ Angle PHI ARG+ 53 285.00 305.00 17 12.65 34.48 ++ ++++ +++++++++*+ Angle PSI ARG+ 53 314.00 334.00 18 19.15 38.52 ++++ ++++++++ +++*++ Angle PHI GLU- 54 256.00 286.00 18 16.71 26.06 *+++ ++++++++ ++++++ Angle PHI THR 61 232.00 276.00 14 12.30 33.88 ++ ++ +*+ + ++++ + + Angle PSI THR 61 147.00 175.00 7 5.24 30.45 ++ *+ + + + Angle PHI LYS+ 66 235.00 281.00 13 7.77 15.91 ++++ +*+++ + ++ + Angle PSI LYS+ 66 118.00 152.00 13 8.15 18.84 ++ +* +++ + + ++ ++ Angle PHI LEU 67 223.00 259.00 19 14.07 22.34 ++++++++++++*+ +++++ Angle PSI LEU 67 135.00 155.00 16 14.89 30.89 ++++++ + ++++++* ++ Angle PHI ILE 68 227.00 253.00 13 8.73 22.75 ++*++ +++ ++ +++ Angle PSI ILE 68 110.00 146.00 13 9.75 38.73 + +++ +++ + * +++ + Angle PHI SER 69 218.00 274.00 7 4.47 20.80 * + + + + + + Angle PSI SER 69 110.00 134.00 15 11.80 29.20 + *+++++ + +++++ ++ Angle PHI LYS+ 72 235.00 261.00 7 5.11 20.98 *++ +++ + Angle PSI LYS+ 72 116.00 150.00 11 11.31 34.71 +++ * ++ + ++++ Angle PHI VAL 73 244.00 278.00 13 12.02 34.06 ++ + + + ++*+++++ Angle PSI VAL 73 107.00 137.00 9 5.88 22.07 + + + + +*+ + + Angle PHI ASN 76 276.00 300.00 10 5.32 15.25 + +++ + + ++* + Angle PSI THR 79 148.00 174.00 10 7.09 32.23 + +++++ + *++ Angle PHI VAL 80 284.00 304.00 9 5.09 20.70 + + + +*++ ++ Angle PSI VAL 80 313.00 333.00 9 5.14 21.44 + ++* ++ + + + Angle PHI LYS+ 81 287.00 307.00 9 5.37 16.68 + +* ++ + + + + Angle PHI ARG+ 84 239.00 303.00 6 3.76 13.59 +* + ++ + Angle PSI ARG+ 84 118.00 162.00 11 7.55 33.39 ++ ++++++++* Angle PHI SER 85 256.00 276.00 13 9.54 33.30 ++ ++++++ +++* + Angle PSI SER 85 113.00 153.00 7 5.03 25.46 ++ + ++ *+ Angle PHI LEU 90 254.00 298.00 12 8.16 30.46 + ++*+++ ++ ++ + Angle PSI LEU 90 119.00 151.00 9 6.21 40.54 + + ++ *+ +++ Angle PHI GLY 92 77.00 97.00 6 4.10 17.18 + + + * + + Angle PHI ALA 93 251.00 297.00 16 12.04 38.27 +++++ ++++ ++++*++ Angle PSI ALA 93 109.00 151.00 12 12.24 37.96 + ++ + +* + ++++ + Angle PHI VAL 94 245.00 279.00 9 8.36 29.10 + ++ *+++ + + Angle PSI VAL 94 119.00 147.00 13 8.67 32.25 + ++++ + +++ + *+ + Angle PHI THR 95 219.00 273.00 7 6.01 27.59 + + ++ +* + Angle PSI THR 95 113.00 139.00 16 21.84 53.57 +*+++++++++ + ++++ Angle PHI THR 96 246.00 294.00 17 19.62 46.97 +*++++++++++++ + ++ Angle PSI THR 96 116.00 146.00 17 21.46 61.40 +++ +++++++*+++ ++ + Angle PHI MET 97 248.00 292.00 15 19.52 39.85 +++ ++* + +++++ +++ Angle PSI MET 97 120.00 166.00 20 26.45 46.01 +++++++++++++*++++++ Angle PHI HIS+ 98 248.00 288.00 15 16.17 34.28 +++*+++ + + ++++ + + Angle PSI HIS+ 98 121.00 149.00 20 32.69 69.54 ++++++++++++++++++*+ Angle PHI VAL 99 242.00 268.00 18 31.73 55.31 +++++++++ ++++*++++ Angle PSI VAL 99 121.00 143.00 17 24.17 63.95 ++++++++++ ++++* ++ Angle PHI ILE 100 227.00 273.00 15 18.18 54.21 ++++++++ + + +*+++ Angle PSI ILE 100 113.00 143.00 15 16.64 47.63 + ++ ++++* +++++++ Angle PHI ILE 101 252.00 274.00 14 16.97 50.93 +++++ ++ + +++ ++ * Angle PSI ILE 101 107.00 131.00 10 7.99 22.85 + + +++ + + + + * Angle PHI GLN 102 231.00 287.00 9 4.38 14.56 ++ + ++ + +*+ Angle PSI GLN 102 122.00 152.00 12 6.38 15.40 + + ++ + ++*+++ + Angle PHI VAL 105 255.00 287.00 7 3.22 9.55 *++ + + ++ Angle PSI VAL 105 109.00 151.00 7 5.60 20.38 + + + * + + + 54 violated distance constraints. 84 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 5.57 +/- 1.60 A (3.67..8.54 A) Average heavy atom RMSD to mean : 6.24 +/- 1.59 A (4.29..9.21 A)