Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 10.68 40 13.5 1.07 7 11.6 0.36 10 214.1 18.87 2 12.57 52 16.3 1.02 8 13.5 0.34 14 243.5 17.56 3 12.76 50 15.9 1.00 4 12.6 0.40 22 288.7 18.54 4 13.80 53 17.0 1.07 11 16.0 0.41 13 232.1 18.09 5 13.96 48 16.9 1.02 9 16.0 0.42 12 236.9 17.23 6 14.01 53 18.1 1.04 12 14.7 0.28 17 248.2 20.13 7 14.26 51 17.8 1.07 6 12.7 0.28 22 317.2 17.77 8 15.41 51 18.9 1.46 10 13.0 0.36 24 300.6 18.11 9 15.41 52 17.0 1.60 11 15.6 0.36 20 249.5 17.17 10 15.42 48 16.4 1.06 11 15.8 0.41 20 291.4 21.96 11 15.92 61 19.6 1.01 15 17.2 0.39 17 274.6 18.06 12 16.34 46 16.5 1.04 7 13.4 0.42 25 328.9 19.80 13 16.58 42 15.9 1.32 10 17.5 0.32 17 261.9 21.48 14 17.07 41 16.3 1.03 18 18.0 0.45 16 269.5 17.84 15 17.20 56 20.4 1.02 6 17.2 0.38 20 255.0 22.16 16 17.27 52 19.9 1.16 7 15.7 0.37 19 295.6 20.54 17 17.41 51 18.6 1.08 15 17.0 0.44 23 326.7 21.65 18 17.77 58 21.6 1.14 11 16.8 0.37 16 241.6 21.32 19 17.77 57 20.4 1.08 13 15.8 0.39 22 299.8 20.16 20 17.80 56 19.9 1.03 12 17.3 0.34 28 374.3 17.56 Ave 15.47 51 17.8 1.12 10 15.4 0.37 19 277.5 19.30 +/- 1.98 5 2.0 0.15 3 1.9 0.05 5 38.9 1.69 Min 10.68 40 13.5 1.00 4 11.6 0.28 10 214.1 17.17 Max 17.80 61 21.6 1.60 18 18.0 0.45 28 374.3 22.16 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 HG3 GLU- 45 - QG2 VAL 62 4.76 7 0.09 0.75 ++ + + +* + # peak 142 # SUP 1.03 Upper HA1 GLY 58 - HA PRO 104 4.81 16 0.29 0.60 + +++ ++++ ++*++ +++ # peak 143 # SUP 1.50 Upper QG2 VAL 94 - HA THR 96 4.63 6 0.08 0.41 + *+ + + + # peak 170 # SUP 3.04 Upper QD1 LEU 43 - HB2 LEU 67 4.59 8 0.09 0.35 ++ + + + + *+ # peak 214 # SUP 3.51 Upper HA ILE 68 - HA VAL 73 5.21 15 0.25 0.73 +*+++++ ++++++ ++ # peak 293 # SUP 2.00 Upper HG LEU 74 - QG2 ILE 100 4.56 10 0.12 0.33 + + + *++ +++ + # peak 786 # SUP 3.59 Upper HG LEU 74 - QG2 ILE 101 4.53 14 0.33 0.78 +++++++ ++ *++ ++ # peak 789 # SUP 4.19 Upper HA ARG+ 53 - HB3 GLU- 54 4.30 20 1.04 1.08 +++++++++++++++++*++ # peak 938 # SUP 2.00 Upper HA SER 85 - HA PRO 86 3.86 20 0.49 0.51 ++*+++++++++++++++++ # peak 1014 # SUP 2.14 Upper HB2 PRO 59 - HA LYS+ 60 4.28 7 0.08 0.39 ++ ++ * ++ # peak 1101 # SUP 2.75 Upper QD1 ILE 19 - HB3 MET 97 3.86 12 0.18 0.53 + ++ ++ + + ++ *++ # peak 1114 # SUP 2.58 Upper QD1 ILE 48 - HA THR 61 5.10 13 0.19 0.78 + ++ + ++++++* ++ # peak 1132 # SUP 1.51 Upper QD1 ILE 48 - HA VAL 62 4.45 9 0.17 0.72 ++ + ++ +* + + # peak 1146 # SUP 2.49 Upper QD1 ILE 48 - HB3 LEU 67 4.02 12 0.18 0.53 + + ++ + + ++*+++ # peak 1153 # SUP 1.77 Upper HG LEU 74 - QD1 ILE 101 4.38 7 0.06 0.18 ++ ++ * + + # peak 1274 # SUP 4.19 Upper HB2 LEU 17 - HB3 GLU- 18 4.19 17 0.43 0.80 +++++++ ++++ ++ +*++ # peak 1396 # SUP 3.34 Upper HB3 LEU 43 - HB ILE 68 4.84 20 0.45 0.71 ++++++++++++++*+++++ # peak 1694 # SUP 1.77 Upper HB VAL 62 - HG3 GLU- 64 4.37 6 0.10 0.43 ++ + ++ * # peak 1805 # SUP 0.99 Upper HG3 GLU- 56 - HA1 GLY 58 4.11 11 0.12 0.30 + + ++ ++ * ++++ # peak 1820 # SUP 2.63 Upper QD1 ILE 19 - HB3 LYS+ 20 4.94 8 0.07 0.31 + + ++ + + * + # peak 1849 # SUP 2.56 Upper HB2 PRO 59 - HB3 LYS+ 60 3.48 6 0.11 0.45 ++ + * + + # peak 2021 # SUP 3.00 Upper HA1 GLY 58 - HB2 PRO 104 3.33 12 0.14 0.32 +++++ * + +++++ # peak 2041 # SUP 2.95 Upper HB VAL 47 - QG2 ILE 48 5.43 19 0.24 0.65 +++++++++++++ ++*+++ # peak 2170 # SUP 4.16 Upper HB VAL 13 - HB2 HIS+ 14 2.43 20 0.64 0.85 ++++++++*+++++++++++ # peak 2222 # SUP 2.09 Upper HG LEU 74 - HG12 ILE 100 4.28 8 0.11 0.53 + ++ + ++ *+ # peak 2526 # SUP 2.99 Upper QD2 LEU 67 - QG2 ILE 68 4.58 6 0.08 0.45 + + * + ++ # peak 2530 # SUP 2.04 Upper HA ILE 48 - HG3 PRO 104 4.21 8 0.10 0.27 ++ *+ + + ++ # peak 2538 # SUP 1.50 Upper HA1 GLY 58 - HG2 PRO 104 5.05 8 0.09 0.27 +* + ++ + + + # peak 2546 # SUP 1.50 Upper HG LEU 74 - HB3 GLU- 75 4.87 9 0.11 0.45 + + + ++* ++ + # peak 2558 # SUP 3.75 Upper HB2 LYS+ 66 - HG LEU 74 4.79 11 0.18 0.59 +++ ++ *++++ + # peak 2569 # SUP 1.59 Upper HG3 ARG+ 84 - HG LEU 90 3.78 9 0.12 0.42 * + +++ + +++ # peak 2571 # SUP 0.56 Upper HB2 LEU 67 - QD2 LEU 74 3.90 14 0.28 0.94 ++ +++ ++++*++ + + # peak 2676 # SUP 0.98 Upper HA VAL 80 - QD1 LEU 90 4.72 8 0.12 0.50 ++ + + + * ++ # peak 2720 # SUP 0.75 Upper QD2 LEU 17 - HD3 ARG+ 84 5.50 6 0.06 0.18 + + *+ ++ # peak 3422 # SUP 0.75 Upper QD1 ILE 68 - HG LEU 74 4.01 9 0.10 0.41 *++ + ++ ++ + # peak 3796 # SUP 4.99 Upper HB3 LYS+ 72 - QG1 VAL 94 4.27 7 0.10 0.52 +++ + + + * # peak 3848 # SUP 2.29 Upper HB2 GLU- 18 - QG1 VAL 94 4.22 7 0.17 0.73 + + + + + * + # peak 3849 # SUP 2.87 Upper QG1 VAL 94 - HB THR 95 4.99 9 0.15 0.60 ++ ++*+ + + + # peak 3850 # SUP 1.82 Upper HB2 LEU 17 - QG2 VAL 94 4.44 10 0.15 0.58 + +++ *+ + ++ + # peak 3853 # SUP 1.51 Upper HB3 LYS+ 72 - HA THR 95 4.89 16 0.21 0.46 +++ +++++ ++++++* + # peak 3885 # SUP 1.39 Upper QG1 VAL 47 - HE3 TRP 51 4.37 13 0.20 0.82 ++++ +++ +++++* # peak 380 # SUP 1.37 Upper HE3 TRP 51 - HD2 PRO 52 5.07 8 0.08 0.27 + ++++++ * # peak 531 # SUP 3.31 Upper QD2 LEU 74 - QE TYR 83 5.40 10 0.13 0.34 + +*++ ++ +++ # peak 548 # SUP 1.57 Upper QD1 LEU 74 - QE TYR 83 5.28 11 0.14 0.42 ++++ + ++++* + # peak 549 # SUP 1.57 Upper QD TYR 83 - HG3 ARG+ 84 5.00 6 0.13 0.51 + + + ++ * # peak 551 # SUP 2.79 Upper HG13 ILE 101 - HN GLN 102 5.17 10 0.10 0.32 + ++++ + *+ ++ # peak 43 # SUP 4.28 Upper HB ILE 19 - HN THR 96 5.24 18 0.32 1.32 +++++++ ++++*+ +++++ # peak 162 # SUP 1.91 Upper HB2 GLU- 18 - HN THR 96 5.50 8 0.14 0.84 + ++ + + *++ # peak 168 # SUP 3.75 Upper HN TRP 51 - HD2 PRO 52 4.24 9 0.25 0.79 + + + *+++++ # peak 170 # SUP 3.31 Upper HN GLU- 18 - HB VAL 94 5.09 10 0.14 0.47 ++ +* +++ + ++ # peak 200 # SUP 0.73 Upper HG2 GLU- 18 - HN THR 96 5.10 14 0.20 0.56 ++*+ + ++++ ++ +++ # peak 211 # SUP 1.32 Upper HG13 ILE 19 - HN THR 96 5.00 9 0.07 0.17 + + ++ * + + ++ # peak 212 # SUP 1.32 Upper HN GLU- 75 - HB3 GLN 102 4.71 16 0.26 0.84 ++ +++++++++*+ ++ + # peak 395 # SUP 0.02 Upper HB3 ARG+ 53 - HN LYS+ 55 4.41 6 0.06 0.27 + + + ++* # peak 413 # SUP 1.72 Upper HB3 LEU 17 - HN LEU 90 4.08 8 0.08 0.60 + +++ + * ++ # peak 491 # SUP 0.73 Upper HB3 LYS+ 72 - HN VAL 94 4.58 15 0.20 0.54 ++++ +++*++++ +++ # peak 518 # SUP 5.24 Upper HN VAL 99 - HA ILE 100 5.02 12 0.13 0.29 + + + *+ ++ +++ ++ # peak 552 # SUP 2.01 Upper HN VAL 94 - HA THR 95 3.69 20 1.06 1.60 ++++++++*+++++++++++ # peak 555 # SUP 2.05 Upper HN LYS+ 81 - HG3 ARG+ 84 4.94 10 0.14 0.41 ++ ++ ++ * + ++ # peak 707 # SUP 1.50 Upper HG3 LYS+ 78 - HN LYS+ 81 4.14 18 0.29 0.83 ++++++++ +++++ +++*+ # peak 718 # SUP 2.91 Upper HG2 GLU- 64 - HN VAL 65 4.28 6 0.06 0.33 *+ ++ + + # peak 743 # SUP 3.02 Upper HN GLU- 45 - QG2 VAL 62 4.67 9 0.14 0.61 ++ + *+++ + + # peak 750 # SUP 1.50 Upper HN GLU- 45 - HA1 GLY 58 4.50 20 0.68 1.22 ++++++++++++*+++++++ # peak 751 # SUP 2.22 Upper HA1 GLY 26 - HN ASP- 28 4.08 8 0.11 0.36 + + * ++ +++ # peak 824 # SUP 2.03 Upper HN ILE 48 - HB3 LEU 67 4.69 13 0.22 0.50 + +++ +++ +++++* # peak 950 # SUP 1.28 Upper HN ARG+ 53 - HB3 GLU- 54 4.49 20 0.26 0.38 ++*+++++++++++++++++ # peak 1099 # SUP 2.31 Angle PHI ILE 19 239.00 273.00 13 8.79 19.70 +++++ ++*+ + + ++ Angle PSI ILE 19 124.00 144.00 7 3.90 8.84 + ++ + + * + Angle PSI LYS+ 44 314.00 10.00 12 6.27 15.56 ++ +++ ++*+ +++ Angle PHI ILE 48 291.00 311.00 9 4.89 12.56 ++ + ++ +*+ + Angle PHI GLU- 54 256.00 286.00 16 7.65 13.29 ++*++++++++++++ + Angle PSI THR 61 147.00 175.00 8 4.21 16.99 + + + ++ + + * Angle PHI VAL 62 289.00 309.00 6 3.37 14.91 + ++ + + * Angle PSI VAL 65 92.00 130.00 9 5.25 13.69 + +++ * ++ ++ Angle PSI LYS+ 66 118.00 152.00 7 5.36 20.54 ++ + + + * + Angle PSI LEU 67 135.00 155.00 6 3.48 13.57 +++ + * + Angle PHI ILE 68 227.00 253.00 10 5.54 19.27 + + +++ ++ + * + Angle PSI VAL 80 313.00 333.00 10 5.44 14.44 ++ ++ + + ++ *+ Angle PHI VAL 94 245.00 279.00 18 9.19 17.23 ++++*++ +++++++++++ Angle PSI THR 95 113.00 139.00 15 7.06 14.56 ++++++ ++ +++ +*++ Angle PHI THR 96 246.00 294.00 8 4.15 13.58 + + ++ *+ + + Angle PSI THR 96 116.00 146.00 18 12.22 18.88 ++++++++++++ ++ +*++ Angle PHI MET 97 248.00 292.00 18 11.75 21.32 ++++++++++++ ++ +*++ Angle PSI MET 97 120.00 166.00 15 10.59 19.49 ++++++++ ++ ++* ++ Angle PHI HIS+ 98 248.00 288.00 15 13.67 22.16 +++++++ ++ *+++++ Angle PSI HIS+ 98 121.00 149.00 9 5.98 21.91 + ++* +++ + + Angle PHI VAL 99 242.00 268.00 11 6.86 21.96 + + ++* +++ +++ Angle PSI ILE 100 113.00 143.00 10 5.55 15.77 + + + *+++ ++ + Angle PSI ILE 101 107.00 131.00 6 3.13 11.19 + + + + + * 66 violated distance constraints. 23 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 3.41 +/- 1.10 A (2.10..5.89 A) Average heavy atom RMSD to mean : 4.01 +/- 1.14 A (2.78..6.64 A)