Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 67.99 14 56.8 1.59 43 40.3 0.55 42 668.3 37.21 2 71.68 12 56.1 1.62 44 36.1 0.54 47 779.6 37.96 3 71.75 13 57.5 1.60 43 36.1 0.55 49 813.7 37.46 4 72.04 12 57.3 1.98 60 41.6 0.59 36 592.0 32.17 5 74.72 15 59.5 1.74 56 43.3 0.57 45 763.0 36.91 6 76.34 7 54.5 1.29 64 42.5 0.69 53 890.5 46.21 7 78.82 11 57.0 1.89 60 43.1 0.60 47 747.9 59.32 8 78.97 12 59.7 1.59 56 46.6 0.60 43 699.8 49.13 9 79.18 12 60.3 1.82 51 40.5 0.68 45 847.4 35.10 10 79.91 12 57.6 2.47 36 34.0 0.60 51 895.5 38.22 11 80.57 16 66.3 1.96 71 49.9 0.70 45 637.6 29.83 12 80.85 14 58.3 1.45 55 40.2 0.65 40 810.4 59.27 13 81.13 15 58.4 1.54 52 38.8 0.57 54 860.2 66.72 14 82.29 16 64.6 2.26 73 52.4 0.90 33 518.5 38.22 15 82.50 14 56.6 1.92 47 38.7 0.59 47 868.4 43.52 16 82.99 15 67.3 1.59 54 43.0 0.57 40 773.5 38.00 17 83.51 13 59.4 1.90 49 36.0 0.53 48 857.1 49.38 18 84.66 17 67.5 1.99 58 42.7 0.68 42 655.4 31.22 19 84.92 15 56.4 2.14 61 43.2 0.74 47 858.7 46.77 20 86.32 14 64.1 2.51 72 46.2 0.52 40 679.0 42.46 Ave 79.06 13 59.8 1.84 55 41.8 0.62 45 760.8 42.75 +/- 4.96 2 3.9 0.32 10 4.6 0.09 5 105.1 9.71 Min 67.99 7 54.5 1.29 36 34.0 0.52 33 518.5 29.83 Max 86.32 17 67.5 2.51 73 52.4 0.90 54 895.5 66.72 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.90 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HD3 PRO 52 - HG LEU 74 2.42 15 1.03 1.96 ++++ +++ ++++++*+ # peak 2391 # SUP 9.60 HD3 PRO 52 - HG3 LYS+ 55 # SUP 2.26 HD3 PRO 52 - HB3 LEU 67 # SUP 6.30 HD3 PRO 52 - QB ALA 70 # SUP 0.90 HD3 PRO 52 - HG LEU 90 # SUP 2.01 Upper HA LYS+ 60 - HB THR 61 3.58 9 0.77 1.31 ++++ ++ + * + # peak 3343 # SUP 2.40 HD3 PRO 52 - HB THR 61 # SUP 1.52 HA ASN 57 - HB THR 61 # SUP 0.02 Upper HG3 PRO 31 - HA ILE 68 5.50 12 0.91 1.54 +++ +++ +* + ++ + # peak 3433 # SUP 0.75 HG3 PRO 31 - HA PHE 34 # SUP 0.68 Upper HN MET 97 - HA HIS+ 98 3.96 14 1.18 1.92 ++++++ + +++++*+ # peak 71 # SUP 1.91 HA ALA 33 - HN MET 97 # SUP 0.86 HN MET 97 - HA GLN 102 # SUP 0.02 Upper HN LEU 17 - HA ALA 33 4.18 11 0.99 2.14 +++ + ++ ++ +*+ # peak 163 # SUP 1.93 HN THR 96 - HA HIS+ 98 # SUP 0.55 HN LEU 17 - HA GLN 102 # SUP 0.20 HN THR 96 - HA GLN 102 # SUP 0.02 HA ALA 33 - HN THR 96 # SUP 0.02 HN LEU 17 - HA HIS+ 98 # SUP 0.02 HN ARG+ 22 - HA GLN 102 # SUP 0.02 Upper HN VAL 99 - HG2 GLN 102 3.84 9 0.91 2.26 + + +++ * + ++ # peak 536 # SUP 0.99 HG3 GLN 16 - HN VAL 99 # SUP 0.64 HG2 GLN 16 - HN VAL 99 # SUP 0.71 HD3 PRO 52 - HN VAL 99 # SUP 1.19 HN VAL 99 - HB3 PRO 104 # SUP 0.02 HN VAL 99 - HG2 PRO 104 # SUP 0.02 Upper HN HIS+ 14 - HE22 GLN 16 5.08 6 0.66 1.23 ++ + *+ + # peak 646 # SUP 2.07 HN HIS+ 14 - HN GLY 26 # SUP 0.32 HN HIS+ 14 - HN SER 88 # SUP 0.02 HN HIS+ 3 - HN HIS+ 14 # SUP 0.02 Upper HA ASN 76 - HN VAL 80 3.76 7 0.67 1.82 + + * + + + + # peak 660 # SUP 1.21 HA SER 77 - HN VAL 80 # SUP 1.92 HN VAL 80 - HA CYS 123 # SUP 0.40 HD3 PRO 52 - HN VAL 80 # SUP 0.47 HA VAL 73 - HN VAL 80 # SUP 0.02 Upper HN GLY 30 - HN LYS+ 32 5.24 8 0.81 1.45 + * + + ++ ++ # peak 919 # SUP 1.04 HN GLY 30 - HN SER 69 # SUP 0.02 HN GLY 30 - HN ASN 57 # SUP 0.02 Upper HN PHE 34 - HB3 PRO 35 4.56 6 0.62 1.81 *+ + +++ # peak 1190 # SUP 2.12 HB3 GLN 16 - HN PHE 34 # SUP 2.58 HN PHE 34 - HD3 PRO 52 # SUP 2.07 HN PHE 34 - HB3 MET 118 # SUP 0.32 HN PHE 34 - HB3 GLN 102 # SUP 0.29 HN PHE 34 - HB3 GLU- 54 # SUP 0.02 HN PHE 34 - HD3 LYS+ 63 # SUP 0.02 Upper HD3 PRO 52 - HN ILE 68 3.98 12 1.00 2.51 + ++ + ++ + ++++* # peak 1093 # SUP 6.20 HD3 PRO 52 - HN ASN 57 # SUP 0.78 HN LYS+ 32 - HD3 PRO 52 # SUP 1.08 HN THR 24 - HD3 PRO 52 # SUP 2.05 HB2 GLN 16 - HN THR 24 # SUP 0.09 HN THR 24 - HB3 GLU- 50 # SUP 0.11 HN THR 24 - HB ILE 48 # SUP 0.02 Upper HD3 PRO 52 - HN THR 96 3.17 7 0.68 1.16 + + ++ *+ + # peak 768 # SUP 4.41 HA TRP 51 - HN THR 96 # SUP 1.70 HA VAL 73 - HN THR 96 # SUP 0.95 HN LEU 17 - HA TRP 51 # SUP 2.16 HN LEU 17 - HD3 PRO 52 # SUP 5.71 HN LEU 17 - HA VAL 73 # SUP 2.27 HD3 PRO 52 - HG2 LYS+ 66 # SUP 2.37 Upper HG12 ILE 19 - HD3 PRO 52 2.60 7 0.91 1.98 + *+ ++ + + # peak 3765 # SUP 5.42 HG12 ILE 19 - HB THR 95 # SUP 0.21 HG12 ILE 19 - HA LYS+ 44 # SUP 0.08 HD3 PRO 52 - HD2 PRO 104 # SUP 5.02 HA ILE 48 - HD2 PRO 104 # SUP 0.31 Upper HD3 PRO 52 - QB ALA 103 3.59 6 0.58 1.54 * ++ ++ + # peak 722 # SUP 7.40 HA ASN 15 - QB ALA 103 # SUP 3.49 HA ASN 15 - HG2 LYS+ 32 # SUP 0.26 HG2 LYS+ 32 - HD3 PRO 52 # SUP 1.71 HD3 PRO 52 - HN THR 106 # SUP 4.91 HD3 PRO 52 - HN LYS+ 81 # SUP 1.27 HB ILE 48 - HN THR 106 # SUP 0.02 HB2 GLN 16 - HN THR 106 # SUP 0.02 HB3 GLU- 50 - HN THR 106 # SUP 0.02 HB2 GLN 16 - HN LYS+ 81 # SUP 0.02 HB ILE 48 - HN LYS+ 81 # SUP 0.02 HB3 GLU- 50 - HN LYS+ 81 # SUP 0.02 Angle PHI LEU 17 229.00 273.00 8 6.24 22.23 +++ + ++ +* Angle PSI LEU 17 116.00 146.00 11 9.69 34.30 +*+++ ++ + +++ Angle PHI ILE 19 239.00 273.00 10 5.94 14.02 + +++++ * + + + Angle PSI ILE 19 124.00 144.00 15 13.00 29.14 +++*+++ +++++ + ++ Angle PHI LYS+ 20 204.00 242.00 15 12.14 35.53 ++++++++++ *++ + + Angle PSI LYS+ 20 128.00 162.00 15 13.27 40.98 ++++++ +++ ++ *++ + Angle PHI PHE 21 237.00 261.00 16 16.12 35.93 ++++ + ++++++ *+++ + Angle PSI PHE 21 106.00 132.00 15 12.88 35.39 ++++ + + ++++ *++ ++ Angle PHI ARG+ 22 225.00 267.00 10 10.10 43.52 + ++ + + ++ *++ Angle PSI ARG+ 22 107.00 141.00 12 6.95 15.86 +++ + ++++ + * + + Angle PHI ASP- 28 210.00 256.00 6 3.57 13.26 + ++ * + + Angle PSI ASP- 28 127.00 157.00 8 4.48 18.46 + + ++* + ++ Angle PHI ILE 29 214.00 268.00 7 4.55 18.43 + + +++ * + Angle PSI PRO 31 128.00 150.00 13 12.32 27.68 +*+ +++ ++ + ++ ++ Angle PHI LYS+ 32 205.00 253.00 17 17.74 35.13 ++* +++++++ + ++++++ Angle PSI LYS+ 32 137.00 157.00 13 20.87 66.72 +++ +++ ++ +* ++ + Angle PHI ALA 33 246.00 278.00 15 24.73 48.34 +++ +++ ++++* ++ ++ Angle PSI ALA 33 120.00 148.00 10 4.61 17.63 + ++ +* + ++ ++ Angle PHI PHE 34 222.00 260.00 11 8.79 25.18 ++ ++++*+ ++ + Angle PSI PHE 34 116.00 164.00 10 8.27 27.26 ++ +++ * ++++ Angle PHI SER 41 281.00 301.00 6 3.09 7.29 * + + +++ Angle PSI VAL 47 304.00 324.00 6 3.83 16.14 + + * + ++ Angle PSI ILE 48 308.00 328.00 6 4.25 11.76 * ++ ++ + Angle PHI TRP 51 251.00 281.00 14 6.72 19.77 +++ + + ++*++ + +++ Angle PSI TRP 51 110.00 138.00 9 8.58 46.21 +++*+ ++ + + Angle PHI ARG+ 53 285.00 305.00 7 5.55 23.48 + ++*+ ++ Angle PSI ARG+ 53 314.00 334.00 12 8.15 19.17 + + ++ ++ + +++*+ Angle PHI GLU- 54 256.00 286.00 9 5.97 18.45 + + + + +++*+ Angle PSI GLU- 54 331.00 13.00 7 3.85 18.40 + ++* + + + Angle PHI THR 61 232.00 276.00 12 5.60 12.54 + +++ ++++*++ + Angle PSI THR 61 147.00 175.00 8 3.34 13.29 + ++ + +* ++ Angle PHI VAL 62 289.00 309.00 6 3.91 12.50 + ++ +* + Angle PSI VAL 65 92.00 130.00 19 16.22 25.29 ++++++++++*++++ ++++ Angle PHI LYS+ 66 235.00 281.00 6 3.62 13.00 * + + ++ + Angle PSI LEU 67 135.00 155.00 8 6.20 22.29 + ++ *+ + ++ Angle PHI ILE 68 227.00 253.00 20 16.63 30.79 +++++++++*++++++++++ Angle PSI ILE 68 110.00 146.00 12 8.16 17.57 +++ ++ ++ ++ +* + Angle PHI SER 69 218.00 274.00 11 8.72 28.44 +++ + +++++ + * Angle PSI SER 69 110.00 134.00 20 17.07 28.28 ++++++++++++++*+++++ Angle PHI LYS+ 72 235.00 261.00 8 5.39 20.21 ++ *++ + ++ Angle PSI LYS+ 72 116.00 150.00 12 10.00 39.05 ++*+ ++ ++ ++++ Angle PHI VAL 73 244.00 278.00 12 10.80 35.71 + ++++ ++*+ + ++ Angle PSI VAL 73 107.00 137.00 9 7.10 34.27 + *+ + +++ + + Angle PHI ASN 76 276.00 300.00 6 3.50 10.63 + * + + + + Angle PHI THR 79 222.00 272.00 13 5.94 14.84 +++++ * ++ +++++ Angle PSI THR 79 148.00 174.00 16 12.71 30.42 ++++ + ++++ + +++*++ Angle PSI GLY 92 349.00 11.00 7 6.10 22.10 ++++ * + + Angle PHI ALA 93 251.00 297.00 9 7.02 35.68 + ++++ *+ + + Angle PSI ALA 93 109.00 151.00 9 6.03 16.62 +*++++ + + + Angle PHI VAL 94 245.00 279.00 11 9.08 28.65 ++ + + +++* +++ Angle PSI VAL 94 119.00 147.00 12 8.99 32.15 + + + +*+ ++ + + ++ Angle PHI THR 95 219.00 273.00 10 7.44 22.82 ++ +* ++ +++ + Angle PSI THR 95 113.00 139.00 16 13.73 49.38 ++++ + + ++ ++++*+++ Angle PHI THR 96 246.00 294.00 13 9.61 35.56 ++++ + + ++ +++ *+ Angle PSI THR 96 116.00 146.00 17 18.31 32.12 +++++ +++ + +*++++++ Angle PHI MET 97 248.00 292.00 12 14.23 42.46 + ++++ +++ +++* Angle PSI MET 97 120.00 166.00 7 5.06 16.07 + * + ++ + + Angle PHI HIS+ 98 248.00 288.00 9 7.07 32.53 +++ + + ++ * + Angle PSI HIS+ 98 121.00 149.00 18 22.86 39.77 +++ +++*+++++++++++ Angle PHI VAL 99 242.00 268.00 17 19.12 32.69 +++ +++*++++ +++ +++ Angle PSI VAL 99 121.00 143.00 16 13.77 37.50 ++ ++++*++++++++ + Angle PHI ILE 100 227.00 273.00 17 13.35 37.96 *+ +++++++++ ++++++ Angle PSI ILE 100 113.00 143.00 20 29.77 59.32 ++++++*+++++++++++++ Angle PHI ILE 101 252.00 274.00 20 26.22 49.13 +++++++*++++++++++++ Angle PSI ILE 101 107.00 131.00 16 12.76 25.87 +++++++*++ ++++++ Angle PHI GLN 102 231.00 287.00 12 7.97 23.68 ++++++ ++ +++ * Angle PSI GLN 102 122.00 152.00 12 10.01 31.22 ++++ + +++ + +*+ Angle PHI VAL 105 255.00 287.00 8 5.67 22.05 + + *+ + + + + Angle PHI THR 106 251.00 289.00 7 2.98 9.88 ++ + + * + + 14 violated distance constraints. 69 violated angle constraints. RMSDs for residues 20..123: Average backbone RMSD to mean : 10.74 +/- 1.63 A (7.95..13.81 A) Average heavy atom RMSD to mean : 11.23 +/- 1.60 A (8.47..14.27 A)