Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 163.35 7 133.6 2.60 107 71.6 0.66 42 795.7 54.83 2 167.83 4 145.1 2.04 123 78.3 0.62 51 854.0 59.66 3 168.38 9 150.5 2.32 119 82.9 0.58 40 633.9 40.47 4 182.40 8 148.5 2.69 124 77.4 0.54 50 876.8 50.87 5 182.90 12 146.4 3.29 130 83.3 0.60 47 724.6 45.51 6 184.09 9 141.8 2.84 121 82.4 0.79 53 880.5 59.20 7 187.28 12 149.9 3.04 116 81.8 0.89 45 655.6 46.81 8 187.98 7 145.9 3.39 130 82.7 0.76 42 702.5 77.50 9 191.82 8 155.9 3.77 119 73.6 0.76 46 850.3 51.07 10 192.12 9 160.8 3.52 136 85.7 0.68 52 723.3 30.18 11 200.65 13 162.9 2.71 131 82.4 0.81 53 995.2 75.31 12 201.44 12 159.6 4.06 143 89.5 0.74 52 812.7 37.68 13 209.45 9 170.8 2.41 147 95.1 0.79 49 923.8 52.58 14 209.50 17 158.4 2.78 130 80.4 0.59 54 915.4 41.03 15 212.63 13 165.1 2.84 127 86.0 0.81 38 677.1 72.42 16 214.82 11 170.2 3.21 151 93.7 0.70 49 707.7 40.54 17 217.83 9 173.4 2.94 152 95.1 0.65 53 818.3 41.08 18 217.98 13 159.7 3.69 152 90.4 0.72 49 793.1 76.21 19 218.18 16 158.0 4.68 144 87.2 0.65 48 824.5 47.73 20 224.50 10 156.6 3.66 159 97.5 0.87 62 1060.9 79.21 Ave 196.76 10 155.7 3.12 133 84.9 0.71 49 811.3 54.00 +/- 18.15 3 10.1 0.63 14 6.9 0.10 5 110.6 14.58 Min 163.35 4 133.6 2.04 107 71.6 0.54 38 633.9 30.18 Max 224.50 17 173.4 4.68 159 97.5 0.89 62 1060.9 79.21 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 1.50 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HG3 PRO 59 - HG3 LYS+ 60 2.49 6 1.05 1.98 * ++ + + + # peak 2776 # SUP 1.32 HG3 LYS+ 60 - HB2 LEU 74 # SUP 0.52 QB ALA 33 - HG3 LYS+ 60 # SUP 0.10 HG3 PRO 59 - HG3 LYS+ 113 # SUP 0.17 HG3 LYS+ 32 - HG3 LYS+ 60 # SUP 0.18 Upper HB2 GLN 16 - HN ILE 19 4.09 13 1.67 2.86 + ++++++* + ++ ++ # peak 4030 # SUP 0.43 HB2 GLN 16 - HN MET 97 # SUP 0.78 Upper HA GLU- 56 - HN THR 95 3.06 10 1.49 3.21 ++++ + + *++ + # peak 4162 # SUP 1.49 HA GLU- 56 - HN SER 69 # SUP 1.13 HN SER 69 - HA GLU- 75 # SUP 0.75 HN PHE 34 - HA GLU- 56 # SUP 1.23 HA GLU- 56 - HN VAL 62 # SUP 1.02 HN VAL 62 - HA GLU- 64 # SUP 1.13 Upper HA GLN 16 - HN MET 97 4.32 16 1.76 2.53 ++++++* +++ ++++ ++ # peak 70 # SUP 0.70 HN MET 97 - HA VAL 99 # SUP 0.52 HA ASN 89 - HN MET 97 # SUP 0.02 HA TYR 83 - HN MET 97 # SUP 0.02 HA PRO 35 - HN MET 97 # SUP 0.02 Upper HN GLN 16 - HN GLU- 107 4.21 6 1.01 1.94 + + +* + + # peak 248 # SUP 0.92 HN GLN 16 - HN GLU- 18 # SUP 2.16 HN GLU- 18 - HN SER 41 # SUP 0.15 HN GLU- 10 - HN SER 41 # SUP 0.08 HN SER 41 - HN GLU- 107 # SUP 0.02 HN SER 77 - HN GLU- 107 # SUP 0.02 Upper HN VAL 99 - HA ILE 101 3.39 20 2.91 4.68 ++++++++++++++++++*+ # peak 537 # SUP 0.82 HA ALA 33 - HN VAL 99 # SUP 0.02 Upper HN TRP 51 - HG2 PRO 52 4.30 6 1.20 2.55 + + + * + + # peak 1319 # SUP 4.73 HB2 GLN 16 - HN TRP 51 # SUP 0.99 Upper HA ARG+ 22 - HN ILE 29 2.68 9 1.51 2.93 ++ + + +++ *+ # peak 1152 # SUP 5.27 HB3 PRO 52 - HA LEU 90 # SUP 2.12 HB ILE 19 - HA LEU 90 # SUP 0.63 HD3 LYS+ 32 - HA LEU 90 # SUP 0.87 HA LEU 90 - HG2 LYS+ 110 # SUP 1.10 HG12 ILE 29 - HA LEU 90 # SUP 1.10 Upper HB3 LYS+ 63 - HN VAL 94 3.19 7 1.14 2.60 * + + + +++ # peak 4353 # SUP 0.84 HB3 GLU- 18 - HN VAL 94 # SUP 2.38 HG3 LYS+ 63 - HN VAL 94 # SUP 0.55 HD3 PRO 59 - HB2 LEU 67 # SUP 1.08 HD3 PRO 59 - HB2 LEU 74 # SUP 0.64 HB3 ARG+ 22 - HD3 PRO 59 # SUP 0.37 HB2 LEU 43 - HD3 PRO 59 # SUP 0.09 Angle PHI LEU 17 229.00 273.00 16 12.55 28.16 ++ +++++++ ++++++* Angle PSI LEU 17 116.00 146.00 13 14.43 40.54 ++ ++++ ++ ++*+ + Angle PHI ILE 19 239.00 273.00 13 10.58 30.01 +++ ++ + ++ + *+++ Angle PSI ILE 19 124.00 144.00 8 6.74 25.34 + ++ + + + *+ Angle PHI LYS+ 20 204.00 242.00 14 15.40 44.60 + +++++ +++++ + *+ Angle PSI LYS+ 20 128.00 162.00 12 10.37 39.53 + ++ ++ + ++ + ++* Angle PHI PHE 21 237.00 261.00 7 3.10 10.38 *++ + + + + Angle PSI PHE 21 106.00 132.00 14 8.95 23.92 *++++ ++ +++ ++++ Angle PHI ARG+ 22 225.00 267.00 15 15.59 34.12 *++++++++++ + + ++ Angle PSI ARG+ 22 107.00 141.00 8 5.96 28.13 + +++ + * + + Angle PSI THR 24 313.00 345.00 9 4.56 14.54 + + + +* ++ + + Angle PHI ASP- 25 248.00 276.00 6 3.36 9.36 * + + ++ + Angle PSI ASP- 28 127.00 157.00 8 5.37 25.28 + + +*+ ++ + Angle PHI ILE 29 214.00 268.00 6 5.99 24.11 * + +++ + Angle PSI ILE 29 109.00 149.00 8 5.98 24.30 + + ++* + + + Angle PSI PRO 31 128.00 150.00 19 35.11 57.24 ++++++++++++++++ ++* Angle PHI LYS+ 32 205.00 253.00 12 11.34 31.82 ++ +++* ++ + +++ Angle PSI LYS+ 32 137.00 157.00 13 11.25 33.64 + +++ +++ + ++ +*+ Angle PHI ALA 33 246.00 278.00 9 5.47 18.60 +++ + ++*+ + Angle PHI PHE 34 222.00 260.00 16 15.77 79.21 +++++++ +++++ ++ +* Angle PSI PRO 35 119.00 149.00 8 5.43 22.46 ++ + * +++ + Angle PHI VAL 40 282.00 302.00 8 6.26 33.22 + + + ++ + * + Angle PHI SER 41 281.00 301.00 7 4.63 32.50 + + + +++ * Angle PHI ALA 42 282.00 302.00 9 5.70 18.72 + + * ++++++ Angle PSI ALA 42 314.00 334.00 6 3.47 14.90 + + ++ +* Angle PHI LEU 43 283.00 303.00 6 4.04 16.51 ++ + + +* Angle PSI LEU 43 314.00 338.00 7 3.10 13.28 + + +* + ++ Angle PHI LYS+ 44 263.00 301.00 10 5.05 15.71 *+ + +++ + ++ + Angle PHI GLU- 45 283.00 303.00 9 6.89 26.54 +++ + ++ + +* Angle PHI THR 46 286.00 306.00 7 3.43 16.88 ++ ++ ++* Angle PHI VAL 47 286.00 306.00 8 4.97 16.58 ++ + + + +* + Angle PSI VAL 47 304.00 324.00 6 4.08 18.41 + + +++ * Angle PHI ILE 48 291.00 311.00 8 5.82 19.57 + + + ++++ * Angle PHI TRP 51 251.00 281.00 15 7.56 34.43 ++ ++++++++ +++ *+ Angle PSI TRP 51 110.00 138.00 14 25.88 77.50 +++ *+ ++++++++ + Angle PHI ARG+ 53 285.00 305.00 11 7.23 19.33 + ++++ + ++++ * Angle PHI GLU- 54 256.00 286.00 12 7.44 24.93 +*++ +++++ + + + Angle PHI THR 61 232.00 276.00 12 9.93 31.54 *++++ ++ + + ++ + Angle PSI THR 61 147.00 175.00 14 9.93 23.88 + ++++ +++* +++++ Angle PHI VAL 62 289.00 309.00 10 6.34 23.88 ++ + +*++ +++ Angle PSI VAL 62 316.00 336.00 13 7.85 23.87 *+ +++ +++ +++++ Angle PHI VAL 65 225.00 259.00 14 7.08 17.43 ++ + + +++ +*++ + ++ Angle PSI VAL 65 92.00 130.00 13 6.76 18.22 *++ ++ +++ +++++ Angle PSI LYS+ 66 118.00 152.00 11 6.74 21.44 +++ *+ ++ ++++ Angle PSI ILE 68 110.00 146.00 9 6.50 18.90 + + + + + +++* Angle PHI SER 69 218.00 274.00 6 3.50 13.91 + + * +++ Angle PSI SER 69 110.00 134.00 11 5.72 18.67 + +++ + + +++ *+ Angle PSI LYS+ 72 116.00 150.00 14 8.85 22.54 + ++++ +*+ ++++ ++ Angle PHI VAL 73 244.00 278.00 11 10.99 36.09 ++++ + + +* + ++ Angle PSI ASN 76 320.00 344.00 10 4.68 13.79 + + ++ + ++*++ Angle PHI THR 79 222.00 272.00 12 8.36 21.71 +++++* + ++++ + Angle PSI THR 79 148.00 174.00 9 6.59 19.65 + * ++ ++ + + + Angle PHI VAL 80 284.00 304.00 8 4.06 8.59 ++ * + ++ ++ Angle PSI VAL 80 313.00 333.00 18 11.75 20.02 ++ +++*++++++++++ ++ Angle PHI ARG+ 84 239.00 303.00 9 6.10 29.69 ++ + +++* + + Angle PSI ARG+ 84 118.00 162.00 13 10.59 25.58 * ++ ++++ ++ + + ++ Angle PHI SER 85 256.00 276.00 17 13.82 32.55 + +++++++ +++* +++++ Angle PSI SER 85 113.00 153.00 13 16.17 72.42 +++++++ ++* +++ Angle PHI GLY 92 77.00 97.00 9 5.46 25.90 + +++ +* +++ Angle PSI ALA 93 109.00 151.00 13 8.24 25.08 ++ *++ +++ + ++ ++ Angle PHI VAL 94 245.00 279.00 7 5.88 24.17 + ++++ * + Angle PSI VAL 94 119.00 147.00 13 15.84 47.30 ++ ++*+++++++ + Angle PHI THR 95 219.00 273.00 11 12.45 51.07 + + +++* +++++ Angle PSI THR 95 113.00 139.00 8 6.16 30.92 *++ + + + + + Angle PSI THR 96 116.00 146.00 16 14.27 35.84 + +++++++++ +++*+ + Angle PHI MET 97 248.00 292.00 20 22.82 39.55 *+++++++++++++++++++ Angle PSI MET 97 120.00 166.00 8 5.62 23.92 + + *+ + + + + Angle PHI HIS+ 98 248.00 288.00 6 4.33 18.97 * + + + ++ Angle PSI HIS+ 98 121.00 149.00 9 7.97 34.21 + + ++ + ++ * + Angle PHI VAL 99 242.00 268.00 8 5.89 22.44 + ++ + ++*+ Angle PSI VAL 99 121.00 143.00 17 25.26 57.44 ++++ *+ ++++++ +++++ Angle PHI ILE 100 227.00 273.00 19 25.98 59.20 +++++*++++++++++++ + Angle PSI ILE 100 113.00 143.00 15 20.62 75.31 + +++ +++*+++++ ++ Angle PHI ILE 101 252.00 274.00 12 10.75 51.22 ++ + +*++++++ + Angle PSI ILE 101 107.00 131.00 12 8.36 26.16 ++ +++*+++++ + Angle PHI GLN 102 231.00 287.00 6 3.62 13.36 + + * ++ + Angle PSI GLN 102 122.00 152.00 7 5.36 32.88 +* ++ + + + Angle PHI VAL 105 255.00 287.00 7 4.85 21.06 * + ++ ++ + Angle PSI VAL 105 109.00 151.00 10 6.94 27.23 + +++ ++ +* + + Angle PHI THR 106 251.00 289.00 8 5.79 20.66 + +++ ++ * + Angle PSI THR 106 112.00 150.00 7 4.60 16.38 ++ +* + ++ 9 violated distance constraints. 81 violated angle constraints. RMSDs for residues 16..108: Average backbone RMSD to mean : 4.11 +/- 0.93 A (2.44..6.12 A) Average heavy atom RMSD to mean : 4.65 +/- 0.89 A (3.25..6.60 A)