Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 15.11 60 16.0 0.58 5 12.4 0.34 25 385.5 35.17 2 15.28 59 16.9 0.53 8 12.3 0.35 13 351.9 35.68 3 16.02 57 18.6 0.94 7 14.3 0.43 21 332.5 33.42 4 16.11 52 16.0 0.67 8 13.9 0.45 22 352.7 33.94 5 18.47 56 17.3 0.93 9 16.1 0.57 27 391.4 32.38 6 20.16 61 20.5 1.51 7 17.1 0.40 21 373.5 31.91 7 20.76 74 23.8 0.83 15 18.7 0.48 20 348.4 38.02 8 21.28 77 23.2 0.93 15 19.5 0.35 24 386.7 32.46 9 22.11 72 22.5 1.10 4 15.5 0.31 25 415.4 27.49 10 22.17 59 20.6 1.91 10 17.1 0.34 30 422.7 21.36 11 22.81 69 22.6 0.96 17 20.5 0.51 27 441.3 30.79 12 23.42 73 21.1 0.81 10 17.5 0.39 32 495.8 40.83 13 25.38 61 21.7 1.41 14 20.7 0.43 31 467.9 37.03 14 26.35 52 18.7 0.82 15 19.5 0.60 28 496.4 45.79 15 28.66 75 25.4 1.42 12 23.9 0.34 35 569.5 34.33 16 29.08 84 30.2 1.00 12 23.1 0.57 27 414.8 33.19 17 29.56 66 27.1 1.54 18 23.0 0.31 28 448.0 25.36 18 29.89 80 23.7 0.93 15 19.4 0.56 25 512.9 47.70 19 30.03 66 26.0 1.75 22 24.9 0.55 26 416.8 33.88 20 30.28 86 30.4 1.38 24 26.0 0.37 30 422.2 30.92 Ave 23.15 67 22.1 1.10 12 18.8 0.43 26 422.3 34.08 +/- 5.17 10 4.2 0.38 5 4.0 0.09 5 60.5 5.96 Min 15.11 52 16.0 0.53 4 12.3 0.31 13 332.5 21.36 Max 30.28 86 30.4 1.91 24 26.0 0.60 35 569.5 47.70 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.10 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HA LYS+ 44 - QG2 VAL 62 4.55 8 0.08 0.41 + ++ + + +* + # peak 116 # SUP 2.43 HA ILE 48 - QG2 VAL 62 # SUP 1.50 Upper HE22 GLN 102 - QB ALA 103 3.97 6 0.09 0.44 * + + + ++ # peak 165 # SUP 1.26 Upper HA VAL 73 - QG1 VAL 94 4.35 7 0.16 0.66 + ++ + * ++ # peak 295 # SUP 3.95 Upper HA VAL 73 - HB3 PRO 104 4.29 13 0.23 0.78 ++++ ++++ + *+ ++ # peak 301 # SUP 2.45 Upper HA VAL 73 - HG LEU 74 4.24 7 0.11 0.51 ++ + ++ + * # peak 425 # SUP 3.80 HA VAL 73 - QG2 ILE 101 # SUP 2.65 Upper HA ASN 89 - HA THR 106 3.88 20 0.45 1.01 ++++++++++++++++++*+ # peak 526 # SUP 2.31 Upper HN LEU 17 - QB ALA 33 5.50 7 0.09 0.35 * + + + ++ + # peak 561 # SUP 1.48 Upper HA ASN 89 - QB ALA 91 4.06 8 0.18 0.84 + ++ +++ *+ # peak 679 # SUP 2.28 HA GLU- 18 - QB ALA 91 # SUP 1.07 HA VAL 73 - QB ALA 91 # SUP 0.55 Upper HA SER 88 - HA ASN 89 4.95 15 0.28 0.39 +*+++++ + ++ +++ + + # peak 756 # SUP 4.57 Upper HB3 ARG+ 22 - QG2 ILE 100 3.99 7 0.11 0.56 + + + ++ *+ # peak 781 # SUP 0.48 HB VAL 99 - QG2 ILE 100 # SUP 0.94 Upper HA LEU 43 - HB ILE 68 5.32 14 0.24 0.53 ++++ + +++ ++ ++*+ # peak 941 # SUP 2.40 Upper HA SER 85 - HB2 PRO 86 4.13 19 0.40 0.49 ++++++++++ +++++*+++ # peak 991 # SUP 4.20 HA SER 85 - HB3 PRO 86 # SUP 4.46 HA GLU- 56 - HA1 GLY 58 # SUP 3.35 Upper HA SER 85 - HA ASN 89 3.77 7 0.08 0.31 + + + + *+ + # peak 1014 # SUP 2.27 HA SER 85 - HA PRO 86 # SUP 2.09 HA VAL 73 - HA GLU- 75 # SUP 2.09 HA GLU- 18 - HA ILE 101 # SUP 3.12 HA GLU- 18 - HA VAL 73 # SUP 2.24 HA GLU- 18 - HA ASN 89 # SUP 2.90 Upper QD1 ILE 68 - HB2 HIS+ 98 5.33 17 0.25 0.59 ++++*+ +++++++ ++++ # peak 1113 # SUP 1.44 Upper QD1 ILE 19 - HB3 MET 97 3.76 13 0.19 0.57 +++ +++* + ++ + ++ # peak 1114 # SUP 1.95 QD1 ILE 19 - HB VAL 99 # SUP 0.65 Upper HB3 LEU 17 - HA LEU 90 3.99 11 0.35 1.91 ++ + *+++ + +++ # peak 1152 # SUP 3.57 HG LEU 17 - HA LEU 90 # SUP 3.49 Upper HN GLU- 10 - HA ALA 11 4.59 20 0.30 0.31 ++++++++++++++*+++++ # peak 1231 # SUP 1.81 Upper QD1 ILE 101 - HA GLN 102 4.64 19 0.36 0.78 +++ ++++++++++++*+++ # peak 1262 # SUP 3.30 HA HIS+ 98 - QD1 ILE 101 # SUP 1.05 Upper HD3 PRO 86 - HA ASN 89 4.02 7 0.08 0.31 + + +++ +* # peak 1287 # SUP 2.16 Upper HA ASN 89 - HD3 PRO 104 3.47 17 0.30 0.74 + +++++++++* ++++++ # peak 1325 # SUP 5.24 Upper HB3 LEU 67 - HB ILE 68 4.73 16 0.32 0.93 +++++++* ++++++ ++ # peak 1365 # SUP 3.79 Upper HB2 LEU 17 - HB3 GLU- 18 4.08 7 0.09 0.36 + + + ++ + * # peak 1396 # SUP 4.03 Upper QD1 ILE 19 - HE2 LYS+ 20 5.29 9 0.12 0.50 ++ * + + ++ ++ # peak 1670 # SUP 2.76 HG12 ILE 19 - HE2 LYS+ 20 # SUP 2.09 Upper HB2 LEU 43 - HB2 LEU 67 5.47 7 0.13 0.57 + + + +*++ # peak 1697 # SUP 1.42 HB3 LEU 43 - HB2 LEU 67 # SUP 2.05 Upper HG2 GLU- 18 - HA ASN 89 5.20 11 0.17 0.47 + + + + +++ +*++ # peak 1818 # SUP 1.90 Upper HB3 LYS+ 20 - HA2 GLY 30 5.19 6 0.05 0.21 + + + + +* # peak 1829 # SUP 2.49 HB2 LYS+ 20 - HA2 GLY 30 # SUP 3.02 HB3 LYS+ 20 - HA PRO 31 # SUP 2.20 Upper HB3 LYS+ 72 - QG1 VAL 94 4.27 9 0.16 0.52 ++*+++ + + + # peak 1934 # SUP 4.68 Upper QD1 ILE 101 - HG2 GLN 102 5.01 7 0.08 0.22 + + ++ + * + # peak 1936 # SUP 1.82 Upper HG2 PRO 112 - HB2 LYS+ 113 3.71 6 0.05 0.14 +++ * + + # peak 1949 # SUP 1.31 Upper HB VAL 87 - HB2 SER 88 4.74 8 0.16 0.56 + ++ + *+ ++ # peak 2031 # SUP 2.82 HB VAL 87 - HA ASN 89 # SUP 3.48 Upper HB3 GLU- 18 - HA ASN 89 5.43 12 0.17 0.47 +++ + * + ++++ + + # peak 2121 # SUP 2.54 Upper HA GLU- 18 - HB3 GLN 102 3.98 8 0.10 0.38 + + + ++ +* + # peak 2181 # SUP 1.19 HA ASN 89 - HB3 GLN 102 # SUP 1.50 Upper QG2 VAL 94 - HB THR 96 4.43 13 0.44 0.94 ++++ ++++ + *+ ++ # peak 2501 # SUP 1.83 QD1 ILE 19 - HB THR 96 # SUP 1.30 HG12 ILE 19 - HB THR 96 # SUP 1.22 Upper QD2 LEU 67 - HB ILE 68 4.17 11 0.12 0.28 + * ++ +++++++ # peak 2526 # SUP 4.13 Upper HA ASN 89 - HG2 PRO 104 4.90 12 0.13 0.43 ++ ++ ++ + + ++ +* # peak 2536 # SUP 5.45 Upper HA ASN 89 - HG3 PRO 104 4.11 7 0.09 0.43 + + + + + *+ # peak 2538 # SUP 5.26 Upper QD2 LEU 74 - HB3 GLU- 75 4.62 6 0.06 0.31 + + ++* + # peak 2674 # SUP 3.30 Upper QD2 LEU 74 - HG12 ILE 101 3.80 6 0.08 0.35 + ++* + + # peak 2676 # SUP 1.50 Upper HG2 LYS+ 20 - HG13 ILE 100 3.03 6 0.08 0.41 + + +* + + # peak 2783 # SUP 3.15 Upper QG1 VAL 99 - HG2 GLN 102 4.67 13 0.27 1.54 +++++ ++ ++ ++* + # peak 2988 # SUP 1.32 Upper QD1 ILE 68 - QG1 VAL 99 4.11 6 0.11 0.90 + +++*+ # peak 3020 # SUP 0.52 QG1 VAL 99 - QG2 ILE 101 # SUP 1.28 Upper HB3 GLU- 75 - QG2 ILE 101 4.20 8 0.15 0.94 + +++ ++ *+ # peak 3304 # SUP 3.27 Upper HA ASN 89 - QD2 LEU 90 5.50 7 0.07 0.30 + + + + + * + # peak 3390 # SUP 4.84 Upper QG2 VAL 99 - HG12 ILE 100 4.76 9 0.16 0.60 +++ + ++ + * + # peak 3472 # SUP 1.21 Upper QE PHE 21 - QD2 LEU 67 5.50 11 0.15 0.49 + +++ +++ + + *+ # peak 3484 # SUP 1.63 Upper HA LYS+ 44 - QD1 LEU 67 5.50 7 0.13 0.63 + + + + + + * # peak 3487 # SUP 2.77 HA LYS+ 44 - HG12 ILE 68 # SUP 1.93 HA LYS+ 44 - HG13 ILE 68 # SUP 2.06 Upper QD1 ILE 68 - HB3 HIS+ 98 5.50 12 0.16 0.54 + + + +++++ + *+ + # peak 3543 # SUP 1.36 HG3 LYS+ 66 - HB3 HIS+ 98 # SUP 0.48 Upper HB2 GLU- 45 - HB VAL 62 3.38 12 0.13 0.46 + ++ + + +++ *+++ # peak 3580 # SUP 1.12 Upper HB ILE 68 - HB3 SER 69 5.50 13 0.22 0.76 + +++++++ + ++ + * # peak 3727 # SUP 0.02 HD3 PRO 31 - HB ILE 68 # SUP 0.02 HA1 GLY 30 - HB ILE 68 # SUP 0.02 Upper HD2 PRO 52 - HD2 ARG+ 53 5.50 9 0.14 0.48 + + +++* + + + # peak 3730 # SUP 0.24 HD3 ARG+ 84 - HA ASN 89 # SUP 0.45 Upper QD1 ILE 19 - HB3 PHE 34 5.50 15 0.16 0.38 +++ ++++++ ++ ++*+ # peak 3792 # SUP 0.02 HB3 PHE 34 - QD1 ILE 68 # SUP 0.02 Upper HG13 ILE 19 - QD1 ILE 68 3.90 7 0.06 0.28 + ++* + + + # peak 3796 # SUP 2.53 Upper HB2 GLU- 18 - QG1 VAL 94 4.12 6 0.22 1.51 * + + + ++ # peak 3849 # SUP 2.51 Upper HG LEU 74 - QG2 VAL 94 4.33 8 0.16 0.65 + +++++ +* # peak 3853 # SUP 3.84 QB ALA 91 - QG2 VAL 94 # SUP 0.99 HG13 ILE 19 - QG2 VAL 94 # SUP 0.44 Upper HB2 GLU- 18 - QG2 VAL 94 4.77 8 0.13 0.86 +++ + * +++ # peak 3854 # SUP 1.90 HB3 GLU- 75 - QG2 VAL 94 # SUP 0.80 Upper QD1 ILE 19 - QD PHE 34 4.24 6 0.06 0.26 +++ + * + # peak 291 # SUP 2.73 HG12 ILE 19 - QD PHE 34 # SUP 2.86 Upper HB3 LEU 74 - HN ILE 101 4.87 11 0.21 0.76 ++ + ++++ * +++ # peak 54 # SUP 2.45 HG LEU 74 - HN ILE 101 # SUP 1.65 Upper HN TRP 51 - HD2 PRO 52 3.90 10 0.10 0.36 + ++ + +++ + * + # peak 170 # SUP 3.05 HA ILE 48 - HN TRP 51 # SUP 2.22 Upper HN GLU- 56 - HA1 GLY 58 4.70 6 0.12 0.65 + + + * + + # peak 228 # SUP 1.56 Upper HA GLN 16 - HN GLU- 18 4.98 11 0.14 0.43 + ++ +* + + + + + + # peak 246 # SUP 2.45 HN GLU- 18 - HA ASN 89 # SUP 2.96 HA ASN 89 - HN GLU- 107 # SUP 1.33 Upper HA VAL 73 - HN ALA 93 4.19 18 0.48 1.04 ++++ +++++++ +++++*+ # peak 291 # SUP 1.88 HA LEU 90 - HN ALA 93 # SUP 1.27 HN ALA 93 - HA PRO 104 # SUP 0.43 HA ASN 89 - HN ALA 93 # SUP 1.01 Upper HN PHE 21 - HA2 GLY 30 4.27 12 0.21 0.64 ++ ++ * +++ ++ ++ # peak 312 # SUP 1.83 Upper HB3 ARG+ 53 - HN LYS+ 55 4.06 14 0.30 0.65 +++++++++*+ + + + # peak 413 # SUP 1.85 Upper HN LYS+ 72 - HN THR 95 4.57 7 0.18 0.96 + + + +* ++ # peak 447 # SUP 2.00 Upper HG13 ILE 19 - HN ILE 68 4.46 19 0.57 1.10 ++++++++*++++++ ++++ # peak 458 # SUP 3.36 Upper HB3 LEU 17 - HN LEU 90 3.75 8 0.13 0.75 + + + *+ + + + # peak 491 # SUP 0.63 Upper QB ALA 91 - HN VAL 94 4.35 19 0.43 0.82 ++++++++++++++ *++++ # peak 506 # SUP 1.16 HG LEU 74 - HN VAL 94 # SUP 1.98 Upper HD3 LYS+ 72 - HN VAL 94 4.08 6 0.10 0.59 + + + + * + # peak 510 # SUP 2.27 HB VAL 73 - HN VAL 94 # SUP 2.89 Upper HA VAL 73 - HN VAL 105 3.40 8 0.17 0.89 + + + ++* ++ # peak 555 # SUP 4.63 HA ASN 89 - HN VAL 105 # SUP 4.42 HA VAL 73 - HN VAL 94 # SUP 5.23 Upper HN LYS+ 81 - HG3 ARG+ 84 3.81 17 0.19 0.85 ++++ +++ ++++++++*+ # peak 718 # SUP 2.49 Upper HA ASN 89 - HN THR 106 4.68 15 0.21 0.58 ++++ +++ +*+ +++++ # peak 721 # SUP 2.96 Upper HN GLU- 64 - HN VAL 65 4.15 12 0.10 0.23 ++ +*+++ ++ + + + # peak 744 # SUP 4.26 Upper HG LEU 43 - HN GLU- 45 4.79 16 0.24 0.49 +++++++ ++ + *+++++ # peak 752 # SUP 2.51 Upper HN THR 39 - HA VAL 40 4.97 18 0.27 0.53 +*++++++++++ +++++ + # peak 808 # SUP 1.05 Upper HA2 GLY 26 - HN ASP- 28 3.75 14 0.23 0.57 ++++ +++ + ++ *+ ++ # peak 824 # SUP 1.57 HA1 GLY 26 - HN ASP- 28 # SUP 2.27 Upper HN GLU- 64 - HA VAL 65 4.86 8 0.07 0.29 ++ *+ + ++ + # peak 892 # SUP 2.31 Upper HN SER 41 - HA ALA 42 4.73 19 0.18 0.29 ++++++++++ *++++++++ # peak 934 # SUP 1.31 Upper HN ASN 57 - HA1 GLY 58 4.79 6 0.09 0.41 ++ + + + * # peak 942 # SUP 3.29 Upper HA ASN 89 - HN GLY 92 3.81 17 0.47 1.00 ++++++ +*+ ++++++++ # peak 1017 # SUP 1.26 HA VAL 73 - HN GLY 92 # SUP 0.75 HA GLU- 18 - HN GLY 92 # SUP 0.65 Upper HN GLY 71 - QG2 VAL 94 4.33 8 0.14 0.81 + + ++ * ++ + # peak 1074 # SUP 1.78 QD1 ILE 19 - HN GLY 71 # SUP 0.95 Upper HA SER 69 - HN GLY 71 5.50 12 0.15 0.39 ++++* +++ ++ + + # peak 1078 # SUP 1.84 HA ILE 19 - HN GLY 71 # SUP 0.47 Upper HE1 TRP 51 - HB3 ARG+ 53 4.70 8 0.12 0.68 + + ++ * ++ + # peak 1117 # SUP 1.47 Angle PHI LYS+ 20 204.00 242.00 6 2.66 9.50 +++ + *+ Angle PHI ASP- 28 210.00 256.00 7 4.53 12.99 + + ++ ++ * Angle PSI PRO 31 128.00 150.00 6 3.46 9.72 * + + ++ + Angle PHI SER 41 281.00 301.00 7 3.69 11.18 + + * + ++ + Angle PSI ARG+ 53 314.00 334.00 15 8.17 38.62 ++ ++ + + +*+ ++++++ Angle PHI GLU- 54 256.00 286.00 7 5.45 22.59 + *+ +++ + Angle PSI VAL 65 92.00 130.00 9 4.62 9.55 + + +++ * + ++ Angle PHI LYS+ 66 235.00 281.00 10 4.24 9.83 + ++++* + + ++ Angle PSI LEU 67 135.00 155.00 6 4.01 10.47 + +*+ ++ Angle PSI ILE 68 110.00 146.00 10 6.28 12.50 + + + ++ *+ ++ + Angle PHI SER 69 218.00 274.00 14 6.76 18.98 +++++ ++++++ + *+ Angle PHI VAL 73 244.00 278.00 6 7.09 45.79 + + + *+ + Angle PSI VAL 73 107.00 137.00 6 3.46 16.69 * + ++ + + Angle PHI LEU 90 254.00 298.00 7 4.18 17.23 ++ + + +* + Angle PSI GLY 92 349.00 11.00 13 7.91 16.11 ++ ++ + +*+ ++ +++ Angle PHI ALA 93 251.00 297.00 15 10.95 21.15 ++ +++ * +++ +++ +++ Angle PSI ALA 93 109.00 151.00 15 8.91 24.18 ++++++ +++++++* + Angle PHI VAL 94 245.00 279.00 8 6.47 34.33 + +++ + + +* Angle PSI VAL 94 119.00 147.00 8 5.52 26.65 + + + +* ++ + Angle PSI THR 95 113.00 139.00 11 13.31 40.83 ++ + +++* ++ ++ Angle PHI THR 96 246.00 294.00 17 12.87 33.28 + + +++++++* +++++++ Angle PSI THR 96 116.00 146.00 20 27.79 43.88 +++++++++++++++++*++ Angle PHI MET 97 248.00 292.00 20 23.06 33.67 ++++++*+++++++++++++ Angle PSI MET 97 120.00 166.00 17 13.45 33.69 + +++++ ++++ ++++*++ Angle PHI HIS+ 98 248.00 288.00 9 10.31 47.70 + ++++ ++ +* Angle PSI HIS+ 98 121.00 149.00 19 22.63 37.03 ++++++++++++* ++++++ Angle PHI VAL 99 242.00 268.00 20 20.99 29.54 *+++++++++++++++++++ Angle PSI VAL 99 121.00 143.00 20 15.03 24.58 ++++++++*+++++++++++ Angle PHI ILE 100 227.00 273.00 17 9.23 22.34 + ++++ +*++++++++++ Angle PSI ILE 100 113.00 143.00 10 5.76 25.95 + + *+ + ++++ + Angle PHI ILE 101 252.00 274.00 17 9.72 18.24 +++ ++++* +++++++++ Angle PSI ILE 101 107.00 131.00 15 7.81 24.42 + ++ +++ +++++*+++ Angle PHI GLN 102 231.00 287.00 17 10.05 19.73 + + ++ +++++*+++++++ Angle PSI GLN 102 122.00 152.00 8 3.78 15.57 + + + ++ ++ * Angle PHI THR 106 251.00 289.00 6 3.77 11.67 + +++ *+ 82 violated distance constraints. 35 violated angle constraints. RMSDs for residues 20..123: Average backbone RMSD to mean : 3.31 +/- 0.80 A (2.20..5.24 A) Average heavy atom RMSD to mean : 3.87 +/- 0.82 A (2.80..5.90 A)