Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 12.67 45 12.9 0.81 0 10.0 0.20 30 431.9 20.38 2 13.05 54 14.3 0.80 6 13.2 0.33 23 373.9 21.10 3 13.29 44 14.2 0.80 5 12.0 0.28 27 362.3 21.32 4 13.30 47 14.8 0.80 6 12.2 0.44 20 356.0 24.61 5 13.49 42 13.3 0.81 7 11.6 0.28 26 383.9 21.59 6 13.76 44 13.1 0.82 4 10.7 0.31 24 389.4 20.80 7 14.21 54 16.2 0.82 5 13.0 0.28 25 370.4 22.63 8 15.18 53 15.7 0.87 8 13.5 0.53 24 388.1 21.22 9 15.38 48 14.9 0.81 5 11.6 0.25 33 442.5 26.56 10 15.49 48 14.9 0.81 8 12.2 0.30 27 400.4 23.23 11 15.61 57 17.3 0.81 5 12.7 0.39 25 397.5 24.19 12 15.62 43 15.0 0.81 9 17.0 0.32 28 413.7 18.64 13 15.86 56 16.5 0.81 7 13.6 0.38 29 401.8 23.30 14 16.10 50 15.3 0.80 7 11.9 0.33 26 409.9 25.73 15 16.32 48 16.4 0.80 5 11.2 0.27 30 455.1 22.04 16 16.41 57 17.5 1.00 7 14.7 0.47 30 387.0 20.26 17 16.50 54 16.0 0.82 4 13.1 0.38 34 476.4 26.15 18 16.57 52 17.2 0.82 5 12.8 0.39 28 411.6 26.47 19 16.87 48 15.2 0.81 7 15.0 0.36 28 449.6 24.61 20 16.88 54 16.4 0.86 8 14.0 0.34 28 419.5 22.80 Ave 15.13 50 15.4 0.82 6 12.8 0.34 27 406.0 22.88 +/- 1.37 5 1.3 0.04 2 1.6 0.08 3 31.5 2.23 Min 12.67 42 12.9 0.80 0 10.0 0.20 20 356.0 18.64 Max 16.88 57 17.5 1.00 9 17.0 0.53 34 476.4 26.56 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.10 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HB3 LEU 67 - QD1 LEU 74 5.00 8 0.08 0.28 ++++ +* + + # peak 57 # SUP 3.11 Upper HZ PHE 21 - QD1 LEU 43 4.71 6 0.06 0.16 + + * ++ + # peak 169 # SUP 0.75 Upper QD1 LEU 43 - HB2 LEU 67 4.22 12 0.14 0.40 ++++ +++ +*+ + + # peak 214 # SUP 3.99 Upper QD1 LEU 43 - HG13 ILE 68 3.96 11 0.14 0.35 ++ + ++ + +++* + # peak 260 # SUP 1.39 Upper QG1 VAL 94 - HA THR 106 4.10 6 0.09 0.37 ++ + + *+ # peak 295 # SUP 1.95 Upper HB2 LEU 17 - QB ALA 33 4.04 8 0.10 0.28 +++++ * + + # peak 575 # SUP 1.26 Upper HA SER 85 - HA PRO 86 3.55 20 0.81 0.86 +++++++++++++++++++* # peak 1014 # SUP 1.96 Upper HB2 PRO 59 - HA LYS+ 60 3.93 8 0.14 0.44 ++++ + +*+ # peak 1101 # SUP 2.14 Upper QD1 ILE 19 - HB3 MET 97 3.55 19 0.56 0.82 +++++++++++++++ *+++ # peak 1114 # SUP 1.77 Upper HA LEU 90 - HG2 LYS+ 110 3.76 17 0.23 0.55 + *+ ++++++ ++++++++ # peak 1152 # SUP 2.08 Upper HG13 ILE 100 - QD1 ILE 101 4.03 16 0.23 0.53 +++++++++ +*++++ + # peak 1274 # SUP 1.26 Upper HB3 LEU 67 - HB ILE 68 4.46 20 0.42 0.60 +++++++++++++*++++++ # peak 1365 # SUP 3.39 Upper HN LEU 17 - HB ILE 19 4.91 12 0.17 0.39 *++++++ + + + + + # peak 1513 # SUP 1.46 Upper HG13 ILE 68 - HB3 MET 97 5.04 7 0.08 0.32 + *+ + +++ # peak 1921 # SUP 0.75 Upper HB3 GLN 102 - HA ALA 103 4.10 20 0.24 0.40 ++++*+++++++++++++++ # peak 2157 # SUP 1.72 Upper HB2 TRP 51 - HD2 PRO 52 4.18 11 0.22 0.48 ++ * + + ++++ + + # peak 2274 # SUP 3.44 Upper HG13 ILE 19 - HA ILE 68 5.15 7 0.10 0.50 + ++ + + + * # peak 2485 # SUP 1.50 Upper QG2 VAL 94 - HB THR 96 4.18 10 0.16 0.39 ++*+ ++ + ++ + # peak 2501 # SUP 2.11 Upper HB THR 96 - HA MET 97 5.18 9 0.18 0.65 ++*+ + + + + + # peak 2508 # SUP 0.69 Upper QD2 LEU 67 - HB ILE 68 3.93 7 0.11 0.69 + + + + * + + # peak 2526 # SUP 3.90 Upper QD2 LEU 43 - QD2 LEU 67 4.21 9 0.09 0.21 + + *++ + + ++ # peak 2530 # SUP 1.05 Upper HB3 LEU 67 - QD2 LEU 74 4.37 10 0.11 0.38 ++ + *++ + ++ + # peak 2677 # SUP 3.75 Upper QD1 LEU 23 - QG1 VAL 99 3.96 12 0.15 0.43 +++ + ++ ++ +*++ # peak 3024 # SUP 1.65 Upper HG12 ILE 19 - HA1 GLY 71 5.46 8 0.09 0.38 ++ + + + + * + # peak 3331 # SUP 1.53 Upper QD1 LEU 23 - QG2 VAL 99 3.92 11 0.13 0.52 +++ ++ ++ ++ *+ # peak 3371 # SUP 2.19 Upper QD1 LEU 23 - HZ3 TRP 51 5.03 8 0.09 0.28 +* +++ + + + # peak 3377 # SUP 2.96 Upper QG1 VAL 47 - HA ILE 48 5.11 7 0.09 0.33 * + ++ + + + # peak 3413 # SUP 2.83 Upper HG3 PRO 31 - HA ILE 68 5.50 15 0.18 0.41 + *+++ ++++++ ++++ # peak 3433 # SUP 0.75 Upper HG3 GLU- 18 - HA ALA 103 4.80 6 0.08 0.32 + + + +*+ # peak 3651 # SUP 2.25 Upper HG13 ILE 19 - HB3 PRO 31 5.31 8 0.10 0.52 + + + +* ++ + # peak 3663 # SUP 1.59 Upper QD1 ILE 68 - HB3 MET 97 3.74 16 0.18 0.39 +++ *++ +++ ++++++ + # peak 3797 # SUP 0.75 Upper HB3 LYS+ 72 - QG1 VAL 94 3.92 15 0.44 0.80 + +++++*+ +++ ++++ # peak 3848 # SUP 3.13 Upper HB3 LYS+ 72 - QG2 VAL 94 3.91 18 0.18 0.37 ++*++++++++++ ++ +++ # peak 3852 # SUP 3.21 Upper QB ALA 91 - QG2 VAL 94 4.08 20 0.35 0.54 ++++++++++++*+++++++ # peak 3853 # SUP 0.99 Upper QG2 VAL 94 - HA THR 106 4.36 12 0.13 0.25 + + ++*+ +++ ++ + # peak 3858 # SUP 1.50 Upper QD1 ILE 19 - QD PHE 34 4.15 19 0.37 0.62 +++++++++++++++++ +* # peak 291 # SUP 2.00 Upper QD PHE 21 - QG2 ILE 29 3.86 9 0.12 0.39 + + ++ +* +++ # peak 303 # SUP 1.37 Upper HD1 TRP 51 - HB3 ARG+ 53 4.59 7 0.08 0.27 + + ++* + + # peak 342 # SUP 1.27 Upper HN TRP 51 - HE3 TRP 51 4.26 7 0.10 0.37 ++ *+ + ++ # peak 355 # SUP 4.30 Upper HA TRP 51 - HE3 TRP 51 4.97 6 0.05 0.21 + + *++ + # peak 532 # SUP 2.94 Upper QE PHE 34 - QD1 LEU 43 5.09 6 0.09 0.40 + ++ * + + # peak 562 # SUP 1.47 Upper QG2 ILE 19 - QD PHE 34 5.23 9 0.14 0.60 ++ + *++ + ++ # peak 563 # SUP 1.97 Upper HB2 LEU 17 - QE PHE 34 4.44 16 0.22 0.40 ++ +++++ ++ +++ ++*+ # peak 569 # SUP 1.27 Upper HA GLU- 18 - HN GLN 102 5.27 20 0.37 0.81 ++++++++++++*+++++++ # peak 45 # SUP 0.75 Upper QG2 VAL 94 - HN MET 97 4.62 11 0.16 0.43 + + +++++++ *+ # peak 69 # SUP 1.30 Upper HN MET 97 - HA HIS+ 98 4.66 20 0.40 0.48 ++++++++*+++++++++++ # peak 71 # SUP 1.57 Upper HN THR 95 - HA THR 106 3.87 6 0.09 0.36 +*+ + + + # peak 91 # SUP 1.50 Upper HN TRP 51 - HD2 PRO 52 4.13 11 0.15 0.45 + + + + +++++* + # peak 170 # SUP 3.06 Upper HN THR 96 - HB3 MET 97 5.50 8 0.14 0.53 +++ +++ * + # peak 191 # SUP 2.61 Upper HN LEU 17 - HG2 GLU- 18 4.97 12 0.19 0.54 +++ * + +++++++ # peak 211 # SUP 4.51 Upper HN ALA 42 - HG LEU 43 3.89 6 0.09 0.31 + + * +++ # peak 233 # SUP 0.81 Upper HB3 ARG+ 53 - HN LYS+ 55 4.30 12 0.14 0.48 +++++*+ + + + + + # peak 413 # SUP 1.72 Upper HN LEU 90 - HG2 LYS+ 110 3.97 14 0.21 0.43 *++ ++++ + ++++ ++ # peak 491 # SUP 1.67 Upper HN LEU 90 - HA LYS+ 113 5.36 17 0.19 0.45 ++++++ +++++ *+++ ++ # peak 497 # SUP 1.48 Upper QD2 LEU 90 - HN LYS+ 110 4.15 6 0.09 0.51 ++ + + *+ # peak 564 # SUP 1.06 Upper HG13 ILE 68 - HN SER 69 5.03 9 0.10 0.44 ++ + * +++ ++ # peak 668 # SUP 1.54 Upper HN LEU 17 - HN PHE 34 5.21 7 0.10 0.41 + ++ * + + + # peak 691 # SUP 1.68 Upper HN GLU- 64 - HN VAL 65 4.39 7 0.06 0.22 + ++ * ++ + # peak 744 # SUP 4.23 Upper HN LYS+ 44 - HB3 LEU 67 4.98 7 0.10 0.38 + * + + ++ + # peak 780 # SUP 0.89 Upper HA2 GLY 26 - HN ASP- 28 3.97 10 0.18 0.52 + + *+++ + ++ + # peak 824 # SUP 2.34 Upper HN SER 41 - HA ALA 42 5.00 8 0.09 0.29 ++* ++ ++ + # peak 934 # SUP 1.31 Upper HB2 PRO 59 - HN THR 61 4.72 7 0.07 0.29 * ++ + ++ + # peak 1037 # SUP 2.19 Upper HN THR 24 - HA ASP- 115 4.55 19 0.26 0.56 +++++++++++ ++*+++++ # peak 1091 # SUP 1.94 Upper HN PHE 21 - HB ILE 29 5.45 6 0.15 0.68 + + + + +* # peak 1144 # SUP 4.17 Upper HN LYS+ 20 - HA2 GLY 30 5.13 16 0.36 0.87 ++++++*++ +++++ + + # peak 1163 # SUP 1.67 Angle PSI PHE 21 106.00 132.00 17 8.89 19.46 +++++++ +++ +++++ +* Angle PHI ARG+ 22 225.00 267.00 17 9.08 15.51 ++++++ +++ +++*++++ Angle PSI ASP- 28 127.00 157.00 14 8.21 18.26 + ++ *+++++ ++++ + Angle PHI ILE 29 214.00 268.00 11 5.18 11.52 + + ++ ++ +*++ + Angle PSI ILE 29 109.00 149.00 7 3.18 13.36 + ++ + + *+ Angle PSI PRO 31 128.00 150.00 13 6.78 14.42 +++ + + + +++ + *++ Angle PHI LYS+ 32 205.00 253.00 12 7.85 16.09 +++ + +++ ++*++ Angle PSI LYS+ 32 137.00 157.00 12 4.62 9.14 *++ + +++ +++++ Angle PHI ALA 33 246.00 278.00 7 4.74 12.36 ++ * + + ++ Angle PSI LEU 67 135.00 155.00 20 10.52 15.57 +++++++++++++++*++++ Angle PHI ILE 68 227.00 253.00 14 6.69 10.42 +* +++++ ++ ++++ + Angle PHI LYS+ 72 235.00 261.00 6 4.08 10.73 + + + *+ + Angle PSI GLY 92 349.00 11.00 20 17.37 21.56 +++++++++++++++++*++ Angle PHI ALA 93 251.00 297.00 20 14.63 17.93 +++++++++++++++++*++ Angle PSI ALA 93 109.00 151.00 20 20.14 24.61 ++++++++++++++++++*+ Angle PHI VAL 94 245.00 279.00 20 17.89 23.53 ++++++++++++++++++*+ Angle PSI VAL 94 119.00 147.00 15 8.30 16.88 + + ++++++++*+++ + Angle PHI THR 95 219.00 273.00 11 5.83 13.46 ++++ +++* ++ + Angle PSI THR 95 113.00 139.00 10 4.47 8.97 + + +++ + * + ++ Angle PSI THR 96 116.00 146.00 20 13.37 22.26 +++++++++++++*++++++ Angle PHI MET 97 248.00 292.00 20 16.22 25.73 +++++++++++++*++++++ Angle PSI MET 97 120.00 166.00 9 4.96 11.75 + ++ + ++ ++* Angle PHI HIS+ 98 248.00 288.00 10 4.90 8.99 +++ ++ + ++*+ Angle PSI HIS+ 98 121.00 149.00 20 12.97 20.20 +++++++++++++++++++* Angle PHI VAL 99 242.00 268.00 20 14.80 22.16 ++++++++++++++++++*+ Angle PSI VAL 99 121.00 143.00 20 14.19 18.15 +++++*++++++++++++++ Angle PHI ILE 100 227.00 273.00 19 10.61 15.55 *++ ++++++++++++++++ Angle PSI ILE 100 113.00 143.00 20 11.81 16.63 *+++++++++++++++++++ Angle PHI ILE 101 252.00 274.00 20 10.06 14.88 +++++++++++++*++++++ Angle PSI ILE 101 107.00 131.00 20 20.26 26.56 ++++++++*+++++++++++ Angle PHI GLN 102 231.00 287.00 20 13.46 17.58 +++*++++++++++++++++ Angle PSI GLN 102 122.00 152.00 20 13.54 19.61 +++*++++++++++++++++ 65 violated distance constraints. 32 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 2.26 +/- 0.61 A (1.55..4.00 A) Average heavy atom RMSD to mean : 2.82 +/- 0.60 A (2.12..4.57 A)