Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 347.46 24 218.7 2.67 207 121.3 0.99 73 1572.9 52.92 2 376.14 27 227.5 2.26 281 150.1 0.94 77 1481.2 53.00 3 388.87 31 242.9 2.62 256 138.7 0.82 70 1360.2 56.40 4 396.96 27 230.6 3.05 254 141.1 0.95 59 1382.2 90.93 5 398.53 29 246.5 2.53 267 137.9 0.92 68 1410.4117.99 6 400.07 26 251.7 3.84 267 152.4 0.80 70 1321.5 47.74 7 400.53 27 242.1 2.66 262 137.6 0.79 70 1528.2 74.51 8 408.96 29 243.9 2.88 261 145.4 1.04 67 1466.5 76.56 9 411.32 27 239.3 3.18 271 144.5 1.07 77 1754.8 79.44 10 416.05 29 241.6 2.64 292 163.5 0.88 64 1352.8 97.17 11 419.59 23 236.8 3.78 266 147.0 0.99 74 1723.7 80.35 12 420.38 32 243.2 2.59 266 151.6 1.02 72 1472.9 78.47 13 420.71 25 248.4 3.69 260 146.9 0.96 67 1571.9 65.84 14 421.29 29 234.4 2.70 295 165.5 1.42 77 1690.7 80.60 15 427.53 32 242.1 2.62 310 164.7 1.00 74 1608.8 75.19 16 432.67 31 246.0 3.01 314 172.0 0.91 63 1308.8 51.39 17 435.03 24 238.2 3.11 333 180.5 1.16 77 1694.9 79.98 18 435.36 28 264.9 3.36 302 160.9 0.84 69 1356.9 71.57 19 438.23 29 251.9 3.83 292 164.1 0.92 69 1482.6 74.37 20 440.56 18 241.6 4.00 348 176.1 0.94 67 1730.1105.43 Ave 411.81 27 241.6 3.05 280 153.1 0.97 70 1513.6 75.49 +/- 22.62 3 9.4 0.51 31 14.6 0.14 5 144.3 17.82 Min 347.46 18 218.7 2.26 207 121.3 0.79 59 1308.8 47.74 Max 440.56 32 264.9 4.00 348 180.5 1.42 77 1754.8117.99 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 HA ARG+ 53 - HB3 GLU- 54 3.05 9 1.36 2.13 + ++++* ++ + # peak 938 # SUP 2.31 HA ARG+ 53 - HD3 LYS+ 63 # SUP 1.04 HB3 GLN 16 - HA ARG+ 53 # SUP 0.29 HA ARG+ 53 - HB3 GLN 102 # SUP 0.11 Upper HA GLU- 56 - HG3 GLU- 64 3.01 6 1.36 1.58 + + + + + * # peak 991 # SUP 0.85 HA SER 85 - HB2 PRO 86 # SUP 2.13 HG3 GLU- 64 - HA LYS+ 108 # SUP 0.47 HA SER 85 - HB3 PRO 86 # SUP 3.55 HG3 GLU- 64 - HA GLU- 75 # SUP 0.15 HA GLU- 56 - HA1 GLY 58 # SUP 1.91 HA ARG+ 84 - HB2 PRO 86 # SUP 0.44 HA GLU- 75 - HB2 PRO 86 # SUP 0.38 HA1 GLY 58 - HA ARG+ 84 # SUP 0.66 HA GLU- 56 - HB3 PRO 86 # SUP 0.87 HG3 GLU- 64 - HA SER 85 # SUP 0.02 HG3 GLU- 64 - HA ARG+ 84 # SUP 0.02 Upper HA ALA 91 - HA ALA 93 4.15 11 1.73 2.60 +*+ + ++ + ++ ++ # peak 1246 # SUP 0.61 HA LYS+ 44 - HA ALA 91 # SUP 0.02 HB3 SER 77 - HA ALA 91 # SUP 0.02 HA LEU 74 - HA ALA 91 # SUP 0.02 Upper HB3 LEU 67 - HG LEU 74 3.44 9 1.25 2.91 ++ ++ + + *++ # peak 1365 # SUP 5.01 HB3 LEU 67 - HB ILE 68 # SUP 2.32 Upper HG2 PRO 31 - HB3 LYS+ 55 2.62 11 1.40 2.39 ++ *+++ ++ + ++ # peak 2054 # SUP 0.45 HB3 GLU- 18 - HB3 LYS+ 55 # SUP 1.05 HB3 ARG+ 53 - HB3 LYS+ 55 # SUP 0.75 HB3 LYS+ 55 - HB3 LYS+ 63 # SUP 0.28 Upper HA2 GLY 26 - HB THR 61 2.54 16 1.76 2.52 +++*++ ++ +++ +++ ++ # peak 3343 # SUP 0.22 HA LYS+ 60 - HB THR 61 # SUP 1.82 HA ALA 37 - HB THR 61 # SUP 0.37 HA1 GLY 26 - HB THR 61 # SUP 0.02 HB THR 61 - HA SER 88 # SUP 0.13 Upper HA GLN 16 - HN MET 97 4.36 9 1.26 2.60 ++++ * + ++ + # peak 70 # SUP 0.97 HA THR 61 - HN MET 97 # SUP 0.16 HN MET 97 - HA VAL 99 # SUP 0.18 HA ASN 89 - HN MET 97 # SUP 0.02 HA2 GLY 30 - HN MET 97 # SUP 0.11 HA TYR 83 - HN MET 97 # SUP 0.02 Upper HN MET 97 - HA HIS+ 98 3.68 9 1.37 2.16 *++ + ++ + ++ # peak 71 # SUP 1.22 HA ALA 33 - HN MET 97 # SUP 1.38 HN MET 97 - HA ILE 101 # SUP 0.02 Upper HN THR 96 - HB3 MET 97 4.53 9 1.33 2.18 +* + + + + + + + # peak 191 # SUP 1.43 HG3 ARG+ 84 - HN THR 96 # SUP 0.63 HB3 ARG+ 22 - HN THR 96 # SUP 0.23 HB2 LEU 67 - HN THR 96 # SUP 0.28 HG LEU 23 - HN THR 96 # SUP 0.08 Upper HA MET 97 - HN VAL 99 3.66 8 1.22 2.66 ++ +++* + + # peak 542 # SUP 1.99 HA ILE 68 - HN VAL 99 # SUP 0.70 Upper HA THR 95 - HN VAL 105 2.84 12 1.47 2.37 +++*+ +++++ + + # peak 555 # SUP 2.11 HA LYS+ 60 - HN VAL 105 # SUP 0.85 HA SER 88 - HN VAL 105 # SUP 0.56 HN VAL 94 - HA THR 95 # SUP 1.46 HA ASN 57 - HN VAL 105 # SUP 0.13 HA ASN 57 - HN VAL 94 # SUP 0.19 Upper HG LEU 23 - HN LYS+ 81 3.18 13 1.44 1.99 +++++++ + +++*+ # peak 718 # SUP 0.71 HD3 LYS+ 32 - HN LYS+ 81 # SUP 0.76 HG3 LYS+ 78 - HN LYS+ 81 # SUP 0.19 HB3 ARG+ 22 - HN LYS+ 81 # SUP 1.13 HD3 LYS+ 32 - HN THR 106 # SUP 0.25 HG LEU 23 - HN THR 106 # SUP 0.08 HB2 LEU 67 - HN LYS+ 81 # SUP 0.02 HN LYS+ 81 - HB ILE 100 # SUP 0.02 HN LYS+ 81 - HG12 ILE 101 # SUP 0.02 HG3 LYS+ 78 - HN THR 106 # SUP 0.02 Upper HG2 PRO 59 - HN VAL 65 3.39 7 1.11 2.56 + * ++ ++ + # peak 742 # SUP 1.44 QG2 ILE 48 - HN VAL 65 # SUP 0.58 HN VAL 65 - HG LEU 67 # SUP 0.34 HN VAL 65 - QG2 VAL 94 # SUP 0.42 HG12 ILE 19 - HN VAL 65 # SUP 0.34 HN VAL 65 - QG2 ILE 101 # SUP 0.15 HN VAL 65 - QD1 ILE 68 # SUP 0.55 QD1 ILE 19 - HN VAL 65 # SUP 0.09 Upper HN SER 27 - HA ILE 48 4.22 11 1.56 3.83 +++++ + ++ + + * # peak 816 # SUP 3.18 HN SER 27 - HB3 SER 69 # SUP 0.25 HN SER 27 - HA1 GLY 30 # SUP 0.19 Upper HN THR 46 - HA ILE 48 4.42 10 1.66 2.60 + + + ++ +++*+ # peak 1171 # SUP 1.36 HN THR 46 - HD2 PRO 52 # SUP 0.49 Upper HA THR 95 - HB3 PRO 104 3.06 7 1.10 3.05 +* + + + + + # peak 1065 # SUP 1.13 HA THR 95 - HG2 PRO 104 # SUP 1.62 HA1 GLY 58 - HA THR 95 # SUP 0.55 HB ILE 48 - HN GLY 58 # SUP 1.13 HB3 GLU- 50 - HN GLY 58 # SUP 0.94 HB2 GLN 16 - HN GLY 58 # SUP 0.44 Upper QG2 ILE 48 - HG LEU 74 3.42 6 1.11 2.70 +++ + + * # peak 1211 # SUP 1.94 QG2 ILE 48 - HB3 LEU 67 # SUP 2.65 HA GLN 16 - HN THR 96 # SUP 1.26 HA THR 61 - HN THR 96 # SUP 0.89 HA TYR 83 - HN THR 96 # SUP 0.19 HA2 GLY 30 - HN THR 96 # SUP 0.55 Upper HN LEU 23 - HB3 GLU- 50 3.82 9 1.31 2.81 ++ * ++++ ++ # peak 3431 # SUP 0.70 HN LEU 23 - HB VAL 94 # SUP 0.40 HN LEU 23 - HB2 ARG+ 84 # SUP 0.34 HN LEU 23 - HB ILE 48 # SUP 0.47 HB2 GLN 16 - HN LEU 23 # SUP 0.56 HG2 LYS+ 32 - HA ILE 48 # SUP 1.28 HG2 LYS+ 32 - HA LYS+ 81 # SUP 0.58 HG2 LYS+ 32 - HD2 PRO 52 # SUP 0.10 Upper HA ILE 48 - HD3 PRO 104 2.49 10 1.56 3.78 + ++ * ++++++ # peak 134 # SUP 2.81 HN ARG+ 22 - HB ILE 68 # SUP 1.86 HN ARG+ 22 - HG LEU 74 # SUP 0.58 Upper QG2 ILE 29 - HN ILE 48 4.40 7 1.30 4.00 + + + + + + * # peak 1213 # SUP 1.85 HG12 ILE 29 - HN ILE 48 # SUP 0.69 HB2 GLN 16 - HN THR 96 # SUP 1.76 HB ILE 48 - HN THR 96 # SUP 0.17 HD3 LYS+ 55 - HN THR 96 # SUP 0.02 Upper HG2 PRO 31 - HA MET 97 3.28 6 0.97 3.84 +* +++ + # peak 1096 # SUP 1.75 HG2 PRO 31 - HA ILE 68 # SUP 1.43 HA GLU- 18 - QG2 VAL 40 # SUP 1.39 HA GLU- 18 - QG2 ILE 101 # SUP 1.20 HA GLU- 18 - HG LEU 74 # SUP 1.02 HA GLU- 18 - QD1 ILE 68 # SUP 0.08 HA GLU- 18 - HG3 LYS+ 66 # SUP 0.09 Upper HG3 PRO 31 - HA MET 97 3.29 6 1.01 2.62 * ++ + + + # peak 1029 # SUP 2.09 HG3 PRO 31 - HA ILE 68 # SUP 1.72 HN GLY 26 - HA ILE 48 # SUP 2.15 HN GLY 26 - HB3 SER 69 # SUP 0.41 HN GLY 26 - HA1 GLY 30 # SUP 0.50 Angle PHI LEU 17 229.00 273.00 10 9.33 31.24 + +* + ++ + ++ + Angle PSI LEU 17 116.00 146.00 16 16.14 43.14 +*+ ++++ ++++++ +++ Angle PHI ILE 19 239.00 273.00 12 16.40 50.99 ++ + + ++* + ++ + + Angle PSI ILE 19 124.00 144.00 15 21.11 53.00 +*+++ +++ ++ + ++++ Angle PHI LYS+ 20 204.00 242.00 18 31.65 80.35 +++++ + ++*+++++++++ Angle PSI LYS+ 20 128.00 162.00 14 16.54 54.27 +++++ *++ ++ ++++ Angle PHI PHE 21 237.00 261.00 13 13.21 48.50 + ++ +++++++++* Angle PSI PHE 21 106.00 132.00 15 18.06 66.04 + ++++ ++++++ ++ +* Angle PHI ARG+ 22 225.00 267.00 10 14.44 56.04 ++ *+ +++++ + Angle PSI ARG+ 22 107.00 141.00 13 10.53 27.83 + + *+ +++++ +++ + Angle PHI THR 24 276.00 298.00 15 10.17 30.01 +++++ +*+ + ++ ++++ Angle PSI THR 24 313.00 345.00 8 6.18 42.69 ++ ++ + + + * Angle PHI ASP- 25 248.00 276.00 10 9.15 45.92 +++ ++ ++* + + Angle PSI ASP- 25 359.00 25.00 14 10.13 35.31 +++++++++ + +* + + Angle PHI ASP- 28 210.00 256.00 19 15.48 39.96 ++++++++++*++ ++++++ Angle PSI ASP- 28 127.00 157.00 13 20.56 105.43 + ++++ + + +++++ * Angle PHI ILE 29 214.00 268.00 12 17.45 48.61 +++++++ + + + + * Angle PSI ILE 29 109.00 149.00 12 14.91 42.48 ++ + +++* +++ ++ Angle PSI PRO 31 128.00 150.00 13 23.66 76.56 + + +++*+ + +++ ++ Angle PHI LYS+ 32 205.00 253.00 13 12.80 45.93 + ++++++ +++ + +* Angle PSI LYS+ 32 137.00 157.00 17 16.16 35.68 ++ *+ ++++++++ +++++ Angle PHI ALA 33 246.00 278.00 16 14.77 56.07 +++ ++++*+++ +++++ Angle PSI ALA 33 120.00 148.00 7 4.55 27.06 + + + *+ ++ Angle PSI PHE 34 116.00 164.00 11 12.81 36.00 *+ + + ++++ + ++ Angle PSI PRO 35 119.00 149.00 15 8.26 32.68 *++ +++++++++++ + Angle PHI THR 38 261.00 293.00 8 5.12 14.99 + + + + ++ + * Angle PSI THR 38 113.00 153.00 13 7.99 21.21 +* ++ +++++++ + + Angle PHI VAL 40 282.00 302.00 11 5.82 17.52 + + +*++ + ++++ Angle PHI SER 41 281.00 301.00 15 11.42 30.71 ++ +++++ ++ +* ++++ Angle PSI SER 41 309.00 329.00 10 9.72 30.00 + +++ + +* + ++ Angle PHI ALA 42 282.00 302.00 10 7.57 26.34 ++ + *+ ++ + ++ Angle PSI ALA 42 314.00 334.00 11 8.94 31.49 + ++++ + ++* + + Angle PHI LEU 43 283.00 303.00 11 8.38 36.98 ++ +* ++++ +++ Angle PSI LEU 43 314.00 338.00 17 20.57 43.81 ++++*+++++++ ++++ + Angle PHI LYS+ 44 263.00 301.00 11 9.04 36.28 + ++ + ++ ++ ++* Angle PSI LYS+ 44 314.00 10.00 17 23.62 50.96 ++++ + +++++++ +++*+ Angle PHI GLU- 45 283.00 303.00 11 13.51 36.74 + + *++++ ++ ++ Angle PSI GLU- 45 311.00 337.00 18 21.78 52.97 ++*+++++++ ++++++ ++ Angle PHI THR 46 286.00 306.00 19 28.12 77.49 +++++++++++++++++ +* Angle PSI THR 46 307.00 333.00 14 18.35 79.44 +++ ++++* +++++ + Angle PHI VAL 47 286.00 306.00 13 21.56 65.84 + +++ ++ *++++++ Angle PSI VAL 47 304.00 324.00 12 12.51 53.92 ++*+ +++++++ + Angle PHI ILE 48 291.00 311.00 18 21.22 117.99 ++++*+++++++++ +++ + Angle PSI ILE 48 308.00 328.00 13 8.14 22.25 ++*+ + + + ++++++ Angle PHI TRP 51 251.00 281.00 12 12.48 38.73 +* ++ ++++ + ++ + Angle PSI TRP 51 110.00 138.00 12 14.98 44.87 + + +*++++ + ++ + Angle PHI ARG+ 53 285.00 305.00 16 18.78 64.82 + + ++++++*++++++ + Angle PSI ARG+ 53 314.00 334.00 16 27.89 71.57 + + ++++ + ++++++*++ Angle PHI GLU- 54 256.00 286.00 15 23.02 58.88 ++ ++++ + +++* ++++ Angle PSI GLU- 54 331.00 13.00 8 4.91 21.54 + + ++ + * ++ Angle PHI THR 61 232.00 276.00 11 16.56 54.11 + * ++ +++ ++ ++ Angle PSI THR 61 147.00 175.00 14 13.21 41.02 +*+++ +++++++ + + Angle PHI VAL 62 289.00 309.00 12 8.35 45.41 + +++ + +++ + *++ Angle PSI VAL 62 316.00 336.00 11 8.84 30.22 +++ ++ + ++ + +* Angle PHI VAL 65 225.00 259.00 13 9.27 27.01 ++++ + +++ + + * ++ Angle PSI VAL 65 92.00 130.00 11 12.23 36.84 ++ + +*+ ++++ + Angle PHI LYS+ 66 235.00 281.00 15 11.09 30.10 + ++ ++*++++ +++++ Angle PSI LYS+ 66 118.00 152.00 10 10.69 46.41 ++ ++ + ++ *+ + Angle PHI LEU 67 223.00 259.00 9 8.84 26.54 +++ + +*+ + + Angle PSI LEU 67 135.00 155.00 13 12.77 35.11 ++ +++++ +++* + + Angle PHI ILE 68 227.00 253.00 16 25.83 74.51 +++ ++*+++++ ++ ++ + Angle PSI ILE 68 110.00 146.00 12 11.22 33.45 +++ + +++*++ + + Angle PHI SER 69 218.00 274.00 11 10.23 39.34 + ++ + *+++++ + Angle PSI SER 69 110.00 134.00 7 6.40 27.03 ++ + + * ++ Angle PHI LYS+ 72 235.00 261.00 10 5.82 18.91 ++ ++ *+++ ++ Angle PSI LYS+ 72 116.00 150.00 12 9.02 25.07 + +++++ +++ + +* Angle PHI VAL 73 244.00 278.00 12 12.12 43.69 +++ ++ + ++ +++* Angle PSI VAL 73 107.00 137.00 14 10.19 27.15 ++++ +*+ +++++ + + Angle PHI ASN 76 276.00 300.00 11 8.20 36.16 ++ ++ + ++ + *++ Angle PSI ASN 76 320.00 344.00 11 5.82 17.59 + ++ +*+ + ++++ Angle PHI THR 79 222.00 272.00 20 15.34 20.95 +++++++++++++++*++++ Angle PSI THR 79 148.00 174.00 17 18.37 46.72 +*++++++ ++ +++++++ Angle PHI VAL 80 284.00 304.00 11 6.91 14.96 +++++ ++ * + + + Angle PSI VAL 80 313.00 333.00 17 14.49 30.63 ++++++++ ++ +++++*+ Angle PHI LYS+ 81 287.00 307.00 9 9.32 26.19 +++ ++ + *++ Angle PHI ARG+ 84 239.00 303.00 7 6.27 40.10 + + +*+ ++ Angle PSI ARG+ 84 118.00 162.00 13 9.34 33.45 + +++ +++ + ++* ++ Angle PHI SER 85 256.00 276.00 11 7.80 20.59 + ++ + +++ *+++ Angle PSI SER 85 113.00 153.00 7 5.08 19.66 * ++++ + + Angle PHI LEU 90 254.00 298.00 8 3.61 11.77 + ++* + + + + Angle PSI LEU 90 119.00 151.00 8 4.56 28.87 + + +*+ + ++ Angle PHI GLY 92 77.00 97.00 13 14.48 42.78 ++++ + + +* ++ +++ Angle PSI GLY 92 349.00 11.00 19 18.37 37.82 +++++++++++ *+++++++ Angle PHI ALA 93 251.00 297.00 20 33.38 69.26 +++++++++*++++++++++ Angle PSI ALA 93 109.00 151.00 18 27.58 57.37 +++ +++++++ ++++*+++ Angle PHI VAL 94 245.00 279.00 10 9.19 33.00 + + + + + *+++ + Angle PSI VAL 94 119.00 147.00 12 9.63 23.87 + ++ +++ *+ + +++ Angle PHI THR 95 219.00 273.00 10 6.98 25.47 + +++* ++ +++ Angle PSI THR 95 113.00 139.00 14 21.47 75.19 +++ ++ + ++*+++++ Angle PHI THR 96 246.00 294.00 13 14.00 32.91 +++*+ ++ +++++ + Angle PSI THR 96 116.00 146.00 19 29.14 57.95 ++++++ +++++++++++*+ Angle PHI MET 97 248.00 292.00 15 14.55 51.07 ++*+++++ +++ +++ + Angle PSI MET 97 120.00 166.00 18 31.94 97.17 +++++++ +*++ +++++++ Angle PHI HIS+ 98 248.00 288.00 14 20.61 79.98 +++ +++ ++ +++ *++ Angle PSI HIS+ 98 121.00 149.00 16 30.96 69.92 + ++++++++ +*+ ++++ Angle PHI VAL 99 242.00 268.00 16 25.08 78.47 ++++++ ++ +*+++ +++ Angle PSI VAL 99 121.00 143.00 15 22.73 80.60 ++ +++++ +++* + +++ Angle PHI ILE 100 227.00 273.00 10 9.88 33.13 ++ +++ ++ +*+ Angle PSI ILE 100 113.00 143.00 18 20.06 59.51 ++++++*++++ ++ +++++ Angle PHI ILE 101 252.00 274.00 13 12.78 45.98 + ++ ++*++++ +++ Angle PSI ILE 101 107.00 131.00 15 19.02 50.88 ++ ++++ +*+++ ++++ Angle PHI GLN 102 231.00 287.00 13 21.13 56.40 +* ++ +++++ ++++ Angle PSI GLN 102 122.00 152.00 10 9.21 51.69 + + + ++ *+++ + Angle PHI VAL 105 255.00 287.00 9 6.65 20.76 ++ * + +++++ Angle PSI VAL 105 109.00 151.00 12 9.61 25.42 *+ +++ +++ ++++ Angle PHI THR 106 251.00 289.00 13 9.84 29.52 ++ + *+ + + ++ ++++ Angle PSI THR 106 112.00 150.00 13 7.48 17.87 ++ +++*+ + +++ + + 22 violated distance constraints. 107 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 7.33 +/- 1.44 A (5.01..9.19 A) Average heavy atom RMSD to mean : 7.80 +/- 1.35 A (5.64..10.02 A)