Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 38.61 4 45.2 2.12 26 24.8 0.79 24 355.0 21.42 2 42.89 4 49.0 1.97 32 31.6 0.64 34 429.6 23.38 3 43.17 6 46.5 1.76 19 25.6 0.49 33 515.1 31.98 4 46.05 5 53.0 1.70 32 30.9 0.55 28 433.8 29.01 5 47.60 3 53.8 2.32 36 38.1 0.39 38 490.9 37.03 6 49.64 4 51.1 2.35 37 34.9 0.58 40 548.4 26.56 7 50.72 4 58.9 1.90 37 40.3 0.46 30 437.2 26.14 8 50.78 7 52.4 2.33 29 31.1 0.61 29 415.0 39.70 9 51.09 9 51.9 1.75 35 34.7 0.52 32 458.9 30.04 10 51.36 9 53.6 1.62 37 35.1 0.68 32 462.2 31.07 11 51.80 10 57.0 2.29 37 35.1 0.61 33 427.8 26.47 12 51.86 5 57.2 2.22 36 34.6 0.44 37 509.7 26.15 13 52.54 5 55.6 1.96 38 39.5 0.75 46 570.2 28.97 14 52.93 10 56.9 2.19 36 37.0 0.55 37 453.4 25.52 15 53.18 11 57.4 1.93 32 38.7 0.55 28 385.0 24.81 16 53.20 8 52.2 2.28 41 38.6 0.80 29 409.6 25.59 17 54.28 6 60.1 1.99 42 40.6 0.60 38 495.0 34.44 18 56.76 6 54.8 1.80 49 39.4 0.46 42 620.2 35.79 19 56.89 9 61.6 1.73 45 39.7 0.53 33 466.4 28.78 20 57.73 7 65.9 1.95 44 43.7 0.56 36 462.4 23.71 Ave 50.65 7 54.7 2.01 36 35.7 0.58 34 467.3 28.83 +/- 4.78 2 4.9 0.23 7 4.8 0.11 5 61.9 4.77 Min 38.61 3 45.2 1.62 19 24.8 0.39 24 355.0 21.42 Max 57.73 11 65.9 2.35 49 43.7 0.80 46 620.2 39.70 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 HG3 LYS+ 63 - HB2 PRO 116 2.95 9 0.74 1.80 ++ + +++++ * # peak 2054 # SUP 0.75 HG2 PRO 31 - HB2 PRO 116 # SUP 0.38 HG3 ARG+ 53 - HB3 LYS+ 55 # SUP 1.09 HB3 LYS+ 63 - HB2 PRO 116 # SUP 1.53 HB3 LYS+ 55 - HG3 LYS+ 63 # SUP 0.02 HG2 PRO 31 - HB3 LYS+ 55 # SUP 0.02 HG2 PRO 31 - HB2 GLU- 75 # SUP 0.02 Upper HN MET 97 - HA VAL 99 4.95 11 0.88 1.76 *+ ++ + ++ ++++ # peak 70 # SUP 0.54 HA GLN 16 - HN MET 97 # SUP 0.02 HA TYR 83 - HN MET 97 # SUP 0.02 HA ASN 89 - HN MET 97 # SUP 0.02 HA2 GLY 30 - HN MET 97 # SUP 0.02 HA THR 39 - HN MET 97 # SUP 0.02 HA THR 61 - HN MET 97 # SUP 0.02 HN MET 97 - HA LYS+ 120 # SUP 0.02 Upper HN VAL 99 - HA ILE 101 3.89 20 2.00 2.35 +++++*++++++++++++++ # peak 537 # SUP 1.62 Upper HA ILE 19 - HN PHE 34 3.54 8 0.77 1.51 + * +++ + + + # peak 3069 # SUP 0.85 HA THR 39 - HA THR 79 # SUP 1.96 HA LYS+ 20 - HA THR 79 # SUP 0.66 HA2 GLY 30 - HA THR 79 # SUP 0.35 HA THR 61 - HA THR 79 # SUP 0.34 HA THR 79 - HA VAL 99 # SUP 0.02 HA GLN 16 - HA THR 79 # SUP 0.02 Angle PSI LEU 17 116.00 146.00 13 6.57 18.15 * ++ + ++ +++++++ Angle PHI ILE 19 239.00 273.00 11 6.24 17.24 +++ * ++++ +++ Angle PSI ILE 19 124.00 144.00 12 7.59 26.15 + ++ ++ *++ + +++ Angle PHI LYS+ 20 204.00 242.00 8 5.61 19.03 + + *+ +++ + Angle PSI PHE 21 106.00 132.00 9 6.02 15.02 * ++ + ++++ + Angle PHI ARG+ 22 225.00 267.00 12 6.43 18.62 + ++* + ++ ++++ + Angle PSI PRO 31 128.00 150.00 18 20.45 37.03 ++++*+ +++++++++ +++ Angle PHI LYS+ 32 205.00 253.00 11 7.13 17.60 + ++ +++ + *+ + + Angle PSI LYS+ 32 137.00 157.00 7 5.10 16.68 * + +++ + + Angle PSI ALA 33 120.00 148.00 13 5.19 13.92 + +++++ +*+ + ++ + Angle PHI VAL 40 282.00 302.00 10 6.94 26.14 ++* ++ + + +++ Angle PSI SER 41 309.00 329.00 6 4.29 13.87 + + ++ + * Angle PSI LEU 43 314.00 338.00 6 2.91 13.50 + * + + + + Angle PHI LYS+ 44 263.00 301.00 8 4.48 12.32 *++ + + + + + Angle PHI GLU- 45 283.00 303.00 7 4.47 17.94 + + *++ + + Angle PHI THR 46 286.00 306.00 7 3.54 13.12 + ++ *+ + + Angle PSI VAL 47 304.00 324.00 11 5.61 13.52 * +++ + + + + +++ Angle PHI ILE 48 291.00 311.00 12 5.61 15.09 ++++ + +++* + + + Angle PSI ILE 48 308.00 328.00 9 5.31 13.59 + ++ ++ ++*+ Angle PSI TRP 51 110.00 138.00 6 5.51 25.52 + + * + + + Angle PHI ARG+ 53 285.00 305.00 7 3.68 14.60 ++ + + *++ Angle PSI ARG+ 53 314.00 334.00 19 15.21 39.70 +++++++*++++++ +++++ Angle PHI GLU- 54 256.00 286.00 18 17.76 31.74 +++++++*+++++ +++++ Angle PSI GLU- 54 331.00 13.00 7 3.94 10.52 + * + + + + + Angle PSI THR 61 147.00 175.00 8 4.88 26.56 +++*+ + + + Angle PHI VAL 62 289.00 309.00 6 4.22 25.12 + +*+ + + Angle PSI VAL 65 92.00 130.00 7 3.58 14.22 ++++ + +* Angle PHI LYS+ 66 235.00 281.00 6 2.64 11.35 +* + + ++ Angle PSI LYS+ 66 118.00 152.00 6 2.73 13.79 +++++ * Angle PSI SER 69 110.00 134.00 6 4.56 24.27 + ++ ++* Angle PSI VAL 73 107.00 137.00 6 2.79 8.80 + + ++*+ Angle PHI THR 79 222.00 272.00 6 4.63 18.56 +* +++ + Angle PSI THR 79 148.00 174.00 8 4.28 21.47 + + ++ ++* + Angle PHI VAL 80 284.00 304.00 9 4.26 10.78 ++ + ++ + *++ Angle PSI VAL 80 313.00 333.00 11 5.30 14.77 + ++++ + *+ +++ Angle PHI VAL 94 245.00 279.00 6 4.69 20.00 + +* ++ + Angle PSI VAL 94 119.00 147.00 8 5.31 18.92 *+ + + + + ++ Angle PHI MET 97 248.00 292.00 14 7.82 16.98 ++* ++++ + + ++ ++ + Angle PHI HIS+ 98 248.00 288.00 8 4.93 20.42 +* + ++ + + + Angle PSI HIS+ 98 121.00 149.00 8 4.45 12.81 *+ + +++ + + Angle PHI VAL 99 242.00 268.00 8 3.71 12.68 + + ++ +++ * Angle PSI VAL 99 121.00 143.00 16 13.42 27.92 +++++ ++++ +++ +*++ Angle PHI ILE 100 227.00 273.00 20 23.88 35.79 +++++++++++++++++*++ Angle PSI ILE 100 113.00 143.00 17 12.01 22.39 ++++++++*+ ++ +++++ Angle PHI ILE 101 252.00 274.00 15 9.16 24.81 ++++ +++ +++++*+ + Angle PHI VAL 105 255.00 287.00 6 3.01 8.70 + +++ * + Angle PSI CYS 123 92.00 140.00 7 3.17 6.60 + +++ + + * Angle PHI SER 124 248.00 298.00 12 4.72 9.84 +++++ ++ ++ +*+ 4 violated distance constraints. 48 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 6.90 +/- 1.72 A (4.61..10.12 A) Average heavy atom RMSD to mean : 7.33 +/- 1.72 A (5.13..10.53 A)