Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 45.59 21 36.9 1.67 36 28.1 0.48 22 433.8 38.15 2 46.17 17 40.9 1.81 19 26.0 0.45 30 473.9 61.04 3 47.09 22 41.1 1.33 28 29.4 0.76 33 484.3 34.85 4 48.85 22 39.7 1.67 37 29.3 0.65 28 452.0 33.85 5 48.91 24 43.8 1.43 33 33.7 0.51 35 491.6 33.55 6 48.98 26 44.1 1.51 29 25.5 0.42 34 528.3 34.55 7 49.45 22 42.1 1.47 47 32.5 0.55 28 453.0 40.03 8 51.46 19 42.5 1.74 40 33.3 0.53 33 476.1 24.73 9 51.94 24 47.7 1.54 43 34.3 0.70 28 434.6 46.92 10 52.59 21 43.7 1.69 36 32.9 0.47 33 486.9 30.53 11 52.68 23 47.1 1.61 35 31.3 0.44 27 464.0 45.07 12 53.76 23 46.6 1.40 36 32.2 0.49 38 583.6 31.22 13 54.04 22 42.5 1.49 57 38.4 0.64 28 523.8 33.84 14 54.08 26 46.4 1.43 47 39.9 0.62 35 493.4 30.61 15 54.12 24 43.5 1.70 42 32.8 0.73 36 505.7 45.70 16 54.18 19 47.2 1.90 38 31.8 0.55 29 530.3 44.67 17 54.95 24 44.9 2.10 38 30.9 0.35 38 561.7 42.51 18 54.98 21 41.2 1.83 40 32.7 0.57 38 605.2 42.73 19 55.96 25 46.9 1.72 41 32.2 0.53 34 488.2 30.52 20 56.61 28 45.8 1.45 42 31.3 0.57 35 550.0 37.77 Ave 51.82 23 43.7 1.62 38 31.9 0.55 32 501.0 38.14 +/- 3.24 3 2.8 0.19 8 3.4 0.10 4 46.4 7.99 Min 45.59 17 36.9 1.33 19 25.5 0.35 22 433.8 24.73 Max 56.61 28 47.7 2.10 57 39.9 0.76 38 605.2 61.04 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 HD3 PRO 52 - QB ALA 103 5.16 8 0.49 1.63 ++ + + + + +* # peak 198 # SUP 4.19 HA2 GLY 58 - QB ALA 103 # SUP 0.24 Upper HD3 PRO 52 - HD3 PRO 104 4.34 8 0.52 1.51 + + * +++ ++ # peak 1320 # SUP 2.58 HA VAL 73 - HD3 PRO 104 # SUP 1.53 HA LEU 17 - HD3 PRO 104 # SUP 1.13 HA THR 79 - HD3 PRO 104 # SUP 0.70 HA LYS+ 72 - HD3 PRO 104 # SUP 0.22 Upper HB3 LEU 67 - HB ILE 68 4.79 13 0.70 1.06 ++*+++ +++++ ++ # peak 1365 # SUP 4.04 HB3 LEU 67 - HG LEU 74 # SUP 2.91 Upper HN GLU- 18 - HD3 PRO 52 5.50 8 0.54 1.40 + + +++ + * + # peak 1812 # SUP 2.76 HD3 PRO 52 - HN GLY 92 # SUP 0.67 Upper HD3 PRO 52 - HN THR 95 5.14 7 0.44 1.27 + + + +*+ + # peak 1852 # SUP 5.33 HD3 PRO 52 - HN ILE 101 # SUP 3.29 Upper HD3 PRO 52 - HN THR 96 5.50 10 0.63 1.45 + + + + + + + + *+ # peak 1937 # SUP 3.12 HD3 PRO 52 - HN GLN 102 # SUP 2.20 HD3 PRO 52 - HN MET 97 # SUP 0.56 Upper HN GLU- 50 - HD3 PRO 52 5.07 13 0.79 1.72 ++++ ++++ ++ +*+ # peak 1959 # SUP 3.15 HD3 PRO 52 - HN ASN 76 # SUP 0.93 Upper HD3 PRO 52 - HG LEU 74 2.40 7 0.42 1.14 +*+ ++ + + # peak 2391 # SUP 7.77 HD3 PRO 52 - HB3 LEU 67 # SUP 3.11 Upper HA LYS+ 60 - HB THR 61 3.53 18 0.99 1.35 + ++++++ +++++++++*+ # peak 3343 # SUP 2.03 Upper HA ILE 68 - HN ALA 70 4.79 18 0.77 1.24 +++++++ ++++++++++* # peak 3 # SUP 0.99 Upper HG3 ARG+ 53 - HN ILE 101 4.07 10 0.55 1.39 + + +++ +++ *+ # peak 51 # SUP 2.45 HB3 GLU- 75 - HN ILE 101 # SUP 1.11 HD3 PRO 52 - HN ILE 101 # SUP 3.29 Upper QD1 ILE 19 - HN MET 97 4.02 9 0.60 1.90 + + + ++ ++* + # peak 69 # SUP 1.50 QG2 VAL 94 - HN MET 97 # SUP 0.59 HG12 ILE 19 - HN MET 97 # SUP 1.20 HN MET 97 - QG2 ILE 101 # SUP 0.89 Upper HN MET 97 - HA HIS+ 98 4.06 19 1.21 1.69 +++ +++*++++++++++++ # peak 71 # SUP 1.22 Upper HD3 PRO 52 - HN THR 95 3.37 14 0.87 1.83 ++ + +++++ + ++*++ # peak 91 # SUP 5.33 HA VAL 73 - HN THR 95 # SUP 2.81 HA PRO 52 - HN THR 95 # SUP 2.15 Upper HD3 PRO 52 - HN THR 96 3.29 11 0.62 1.81 *++++ + ++ +++ # peak 185 # SUP 3.12 HA VAL 73 - HN THR 96 # SUP 0.57 HA TRP 51 - HN THR 96 # SUP 1.01 HN LEU 17 - HA VAL 73 # SUP 2.83 HN LEU 17 - HD3 PRO 52 # SUP 4.64 HN LEU 17 - HA TRP 51 # SUP 0.99 Upper HD3 PRO 52 - HN VAL 73 3.55 7 0.53 1.45 + + ++++ * # peak 218 # SUP 3.26 HN VAL 73 - HB2 GLU- 75 # SUP 0.02 HB VAL 13 - HN VAL 73 # SUP 0.02 HN VAL 73 - HG3 PRO 104 # SUP 0.02 Upper HA GLN 16 - HN GLU- 18 4.59 10 0.59 1.36 + *++ +++ + + + # peak 246 # SUP 3.57 HN GLU- 18 - HD3 PRO 52 # SUP 2.76 Upper HE22 GLN 16 - HN GLU- 18 4.68 6 0.35 0.92 * ++++ + # peak 248 # SUP 6.35 Upper HG LEU 74 - HN VAL 94 4.01 7 0.51 1.67 +*+ + + ++ # peak 506 # SUP 1.79 QB ALA 91 - HN VAL 94 # SUP 0.70 Upper HA VAL 73 - HN VAL 94 3.13 7 0.44 1.39 + +*++ ++ # peak 555 # SUP 3.56 HD3 PRO 52 - HN VAL 94 # SUP 2.71 HA VAL 73 - HN VAL 105 # SUP 0.48 HA TRP 51 - HN VAL 94 # SUP 1.01 HD3 PRO 52 - HN VAL 105 # SUP 1.35 Upper HN HIS+ 14 - HE22 GLN 16 4.38 18 0.87 1.43 +*+++ ++++++++ +++++ # peak 646 # SUP 2.35 Upper HD3 PRO 52 - HN SER 69 4.42 6 0.44 1.48 + + +*+ + # peak 667 # SUP 3.19 HD2 PRO 52 - HN SER 69 # SUP 0.75 HA ILE 48 - HN SER 69 # SUP 0.35 Upper HA ASN 76 - HN LYS+ 81 4.31 6 0.39 1.01 ++ + * + + # peak 721 # SUP 0.75 HA LYS+ 55 - HN THR 106 # SUP 0.61 HA ASN 76 - HN THR 106 # SUP 0.08 HA SER 77 - HN LYS+ 81 # SUP 0.36 HA SER 77 - HN THR 106 # SUP 0.02 Upper HN THR 61 - HG2 GLU- 64 4.55 7 0.36 1.13 + + + ++ *+ # peak 1039 # SUP 0.68 HN THR 61 - HB VAL 62 # SUP 2.15 Angle PHI LEU 17 229.00 273.00 14 9.26 22.81 +++ + ++ +* ++++++ Angle PSI LEU 17 116.00 146.00 9 5.97 19.61 +++ + +*+ ++ Angle PHI PHE 21 237.00 261.00 8 4.84 14.79 * + + + ++++ Angle PSI PHE 21 106.00 132.00 11 5.90 18.83 ++ + ++* +++++ Angle PHI ARG+ 22 225.00 267.00 6 3.80 16.74 + + * ++ + Angle PSI PRO 31 128.00 150.00 18 8.33 13.41 ++++ +++*++++ ++++++ Angle PHI VAL 47 286.00 306.00 7 3.51 12.30 + + ++ +* + Angle PSI VAL 47 304.00 324.00 7 4.83 29.01 + + * + + ++ Angle PHI TRP 51 251.00 281.00 11 8.20 30.74 + + ++ + + *+++ + Angle PSI TRP 51 110.00 138.00 7 6.33 46.92 ++ * +++ + Angle PHI ARG+ 53 285.00 305.00 11 9.42 30.53 +++ + * ++ ++ + + Angle PSI ARG+ 53 314.00 334.00 12 5.42 14.24 + + ++++ + ++*+ + Angle PHI GLU- 54 256.00 286.00 10 4.76 11.92 + + + ++ + *++ + Angle PHI THR 61 232.00 276.00 14 12.16 28.70 ++ * ++ +++++++++ Angle PSI THR 61 147.00 175.00 12 8.60 30.87 ++++++ *++ + ++ Angle PHI VAL 62 289.00 309.00 14 9.09 24.21 + ++++++ *++ + + ++ Angle PSI VAL 65 92.00 130.00 6 3.34 14.69 + + + +* + Angle PHI LYS+ 66 235.00 281.00 8 4.79 12.89 + + + +++ +* Angle PSI LEU 67 135.00 155.00 12 9.04 27.69 + ++++ +++++* + Angle PHI ILE 68 227.00 253.00 15 13.75 27.29 ++++++ + +*++++++ Angle PSI ILE 68 110.00 146.00 8 3.82 10.66 * ++ ++ ++ + Angle PHI SER 69 218.00 274.00 8 4.10 15.37 +++ ++ + +* Angle PSI SER 69 110.00 134.00 16 9.28 17.92 *+++ +++++++ +++ ++ Angle PHI LYS+ 72 235.00 261.00 7 4.11 23.59 + ++ * + + + Angle PSI LYS+ 72 116.00 150.00 9 5.30 19.77 + ++ +* ++ + + Angle PHI VAL 73 244.00 278.00 8 7.59 26.47 ++ +* + + + + Angle PSI VAL 73 107.00 137.00 12 6.19 18.40 + ++* + ++ +++ ++ Angle PHI THR 79 222.00 272.00 9 4.15 12.11 + ++ * ++ + + + Angle PSI THR 79 148.00 174.00 11 9.59 27.73 +++++ + *+ + ++ Angle PSI ALA 93 109.00 151.00 9 5.22 14.15 + +* + ++ + ++ Angle PHI VAL 94 245.00 279.00 11 9.26 31.03 ++*+ ++ ++ +++ Angle PSI VAL 94 119.00 147.00 12 9.25 42.73 + ++ ++++ ++ +*+ Angle PHI THR 95 219.00 273.00 8 3.39 16.75 + +*++ +++ Angle PSI THR 95 113.00 139.00 13 16.88 61.04 +*+ ++++++++ + + Angle PHI THR 96 246.00 294.00 12 10.46 28.48 ++ +++ ++* + +++ Angle PSI THR 96 116.00 146.00 19 20.66 45.70 +++++ ++++++++*+++++ Angle PHI MET 97 248.00 292.00 11 11.35 33.66 + +* +++ + + + + + Angle PSI MET 97 120.00 166.00 10 7.10 37.77 ++ ++ + + ++ +* Angle PHI HIS+ 98 248.00 288.00 8 6.47 28.02 + + ++ +++ * Angle PSI HIS+ 98 121.00 149.00 20 28.28 44.67 +++++++++++++++*++++ Angle PHI VAL 99 242.00 268.00 20 23.76 33.95 ++++++++++++++++*+++ Angle PSI VAL 99 121.00 143.00 16 10.83 35.20 +++++++ +++++ * +++ Angle PHI ILE 100 227.00 273.00 15 10.29 42.12 ++ ++++++++ + * +++ Angle PSI ILE 100 113.00 143.00 19 15.65 33.55 ++ +*+++++++++++++++ Angle PHI ILE 101 252.00 274.00 12 8.74 21.24 ++ ++ * ++ +++ ++ Angle PSI ILE 101 107.00 131.00 13 6.81 21.96 * + +++++ ++++ + + Angle PSI GLN 102 122.00 152.00 6 3.79 13.49 + + + * ++ Angle PHI VAL 105 255.00 287.00 6 2.78 9.16 + + + ++ * 24 violated distance constraints. 48 violated angle constraints. RMSDs for residues 20..123: Average backbone RMSD to mean : 10.85 +/- 2.24 A (7.19..16.71 A) Average heavy atom RMSD to mean : 11.22 +/- 2.28 A (7.59..17.24 A)