Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 8.38 58 17.7 0.74 3 9.1 0.34 10 181.1 13.55 2 8.47 54 16.8 0.68 5 9.4 0.31 12 180.9 13.28 3 9.05 64 18.5 0.76 5 9.0 0.37 11 184.2 15.43 4 9.12 67 19.4 0.73 3 9.7 0.35 17 198.7 13.83 5 9.16 69 19.1 0.79 6 10.7 0.33 11 166.9 13.80 6 9.23 66 19.1 0.78 7 10.5 0.35 11 153.9 11.79 7 9.26 61 18.0 0.71 6 9.4 0.39 12 181.2 15.69 8 9.30 62 18.2 0.66 5 10.4 0.36 12 184.2 14.04 9 9.34 65 18.7 0.77 4 10.0 0.35 12 168.8 13.11 10 9.41 64 19.0 0.69 5 10.3 0.36 15 186.4 14.37 11 9.48 71 19.7 0.71 5 10.5 0.32 14 173.9 13.56 12 9.54 67 19.6 0.72 6 10.9 0.37 14 185.6 15.33 13 9.58 64 18.9 0.77 5 11.0 0.46 9 159.9 15.52 14 9.60 69 20.0 0.68 4 11.1 0.41 10 181.5 13.98 15 9.86 65 19.0 0.76 6 10.8 0.36 13 186.5 14.93 16 9.91 64 18.9 0.69 7 12.9 0.43 12 186.5 14.34 17 9.91 61 17.9 0.89 8 12.0 0.31 11 178.6 21.14 18 9.95 67 19.4 0.70 7 11.6 0.35 12 182.2 16.07 19 9.97 76 20.3 0.69 5 11.9 0.32 11 182.1 15.14 20 10.01 70 20.3 0.74 4 10.8 0.32 13 180.2 16.44 Ave 9.43 65 18.9 0.73 5 10.6 0.36 12 179.2 14.77 +/- 0.45 5 0.9 0.05 1 1.0 0.04 2 9.9 1.84 Min 8.38 54 16.8 0.66 3 9.0 0.31 9 153.9 11.79 Max 10.01 76 20.3 0.89 8 12.9 0.46 17 198.7 21.14 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 GLU- 45 - QG2 VAL 62 3.64 9 0.10 0.29 ++* ++ + ++ + # peak 43 # SUP 3.17 Upper QG2 VAL 73 - HN LEU 74 3.50 16 0.14 0.21 + + + +++*+++++++ ++ # peak 96 # SUP 4.57 Upper QG2 VAL 62 - HN LYS+ 63 3.63 18 0.18 0.31 +*+++++++++++++ +++ # peak 100 # SUP 4.80 Upper HA LYS+ 72 - QG2 VAL 73 3.97 6 0.06 0.19 + + + ++ * # peak 106 # SUP 2.80 Upper HB3 SER 49 - HB2 GLU- 50 3.50 8 0.09 0.21 + * + + ++ + + # peak 143 # SUP 1.60 Upper QG2 VAL 94 - HN THR 95 3.56 8 0.10 0.60 +*++++ + + # peak 159 # SUP 4.52 Upper HN LYS+ 20 - QG2 THR 96 3.89 19 0.16 0.33 +++++++++++++++*+ ++ # peak 160 # SUP 3.69 Upper QG1 VAL 94 - HN THR 95 3.96 7 0.08 0.32 + ++ * +++ # peak 284 # SUP 5.22 Upper HN VAL 94 - QG1 VAL 94 3.47 7 0.06 0.24 ++++* + + # peak 289 # SUP 4.73 Upper HG2 GLU- 18 - QB ALA 33 3.51 8 0.08 0.33 ++++*+ + + # peak 570 # SUP 2.85 Upper HB3 GLU- 18 - QB ALA 33 3.90 20 0.27 0.47 +++++++++++++++++*++ # peak 572 # SUP 1.50 Upper HA SER 27 - HN ASP- 28 3.22 11 0.23 0.43 +++ + +++* ++ + # peak 806 # SUP 2.61 Upper QD PHE 21 - QG2 ILE 29 3.77 15 0.13 0.36 +++++ +++ ++ ++ *++ # peak 829 # SUP 1.49 Upper HB2 LEU 17 - QG2 ILE 29 3.73 6 0.05 0.23 + * + + ++ # peak 905 # SUP 0.75 Upper QG2 ILE 19 - QD1 ILE 19 3.03 11 0.12 0.24 + + ++ + * ++++ + # peak 945 # SUP 6.53 Upper QD1 ILE 29 - HB3 TRP 51 3.64 20 0.57 0.69 ++++++++++++++++++*+ # peak 989 # SUP 4.61 Upper HA GLU- 107 - HG3 GLU- 107 3.25 9 0.09 0.24 ++ + +* ++ ++ # peak 991 # SUP 1.50 Upper HA LEU 90 - HN GLY 92 3.41 18 0.22 0.36 +++++++++*++++++ + + # peak 1127 # SUP 1.00 Upper HB3 LEU 17 - HN ILE 19 4.11 11 0.10 0.30 + + +++ + + *+++ # peak 1375 # SUP 4.21 Upper HA1 GLY 30 - HA PRO 31 3.98 20 0.44 0.61 ++++++++*+++++++++++ # peak 1455 # SUP 2.60 Upper HB2 PHE 21 - QG2 VAL 99 3.87 10 0.12 0.27 +++ + * +++++ # peak 1758 # SUP 3.32 Upper HN VAL 73 - HB VAL 73 3.34 10 0.07 0.23 ++ + + *+ + +++ # peak 2102 # SUP 3.29 Upper HB3 PRO 52 - HB3 ARG+ 53 4.04 16 0.19 0.42 ++++* +++++ ++++++ # peak 2113 # SUP 3.70 Upper HN GLN 102 - HB3 GLN 102 3.48 6 0.05 0.21 + + + ++ * # peak 2153 # SUP 3.89 Upper QG2 ILE 100 - HG13 ILE 100 2.96 17 0.23 0.27 +++ ++++*+++++ ++ ++ # peak 2527 # SUP 4.69 Upper QD2 LEU 67 - QD1 LEU 74 4.02 15 0.16 0.31 +++*+ +++ +++ ++++ # peak 2531 # SUP 2.00 Upper HN LEU 74 - HG LEU 74 3.92 10 0.09 0.32 + +++++*+ + + # peak 2532 # SUP 5.59 Upper HG LEU 17 - HA ILE 29 3.89 20 0.29 0.41 ++++*+++++++++++++++ # peak 2617 # SUP 4.75 Upper HB3 GLU- 64 - QG2 VAL 65 3.44 17 0.16 0.28 +++++++++++++ + + +* # peak 2991 # SUP 3.66 Upper HN VAL 47 - QG2 VAL 65 4.85 11 0.09 0.17 ++ ++++ + ++ +* # peak 3384 # SUP 1.50 Upper QD2 LEU 23 - HB2 TRP 51 4.74 13 0.11 0.21 * + ++ ++ +++++++ # peak 3396 # SUP 2.27 Upper QD2 LEU 17 - HG13 ILE 19 3.43 13 0.21 0.47 + + +++ + +++*++ + # peak 3427 # SUP 0.48 Upper HA1 GLY 30 - HG3 LYS+ 32 4.82 14 0.12 0.38 ++ +++ + +*+++++ + # peak 3456 # SUP 0.99 Upper HA1 GLY 30 - HG2 LYS+ 32 4.57 16 0.23 0.34 ++ +++ + +++*++++++ # peak 3457 # SUP 0.99 Upper HG LEU 17 - HN GLU- 18 4.46 20 0.69 0.78 +++++*++++++++++++++ # peak 3499 # SUP 6.95 Upper HG LEU 17 - HN ILE 19 4.51 7 0.08 0.27 ++ + + + *+ # peak 3500 # SUP 4.11 Upper HB2 GLU- 64 - QG1 VAL 65 4.21 7 0.08 0.21 +++ ++ * + # peak 3578 # SUP 2.92 Upper QG1 VAL 40 - HB3 GLU- 75 4.27 7 0.08 0.15 + +++ *+ + # peak 3582 # SUP 1.80 Upper HB3 LYS+ 20 - HA MET 97 4.37 20 0.39 0.50 +++++++++++*++++++++ # peak 3635 # SUP 1.07 Upper HG2 GLU- 18 - QG1 VAL 94 4.67 7 0.07 0.28 +++*+ + + # peak 3640 # SUP 2.23 Upper HA ASN 57 - HN GLY 58 3.53 6 0.04 0.12 ++* ++ + # peak 3781 # SUP 2.86 Upper HN LEU 23 - QD1 ILE 100 4.28 11 0.11 0.26 + *++ + ++ ++ + + # peak 3789 # SUP 0.75 Upper HA LEU 43 - QD2 LEU 43 3.68 6 0.06 0.14 + +++* + # peak 3902 # SUP 4.97 Upper HB3 GLU- 64 - HG13 ILE 101 3.59 8 0.10 0.26 + + +++* ++ # peak 3974 # SUP 1.61 Upper HB3 LYS+ 66 - HA LEU 67 4.36 11 0.12 0.32 + ++ + ++ + *+++ # peak 4022 # SUP 3.92 Upper HA LEU 67 - QD1 ILE 68 4.25 8 0.09 0.27 + +* + ++ ++ # peak 4025 # SUP 4.78 Upper HB2 LEU 17 - QD1 ILE 19 4.12 8 0.11 0.52 + ++ + + * + + # peak 4034 # SUP 2.06 Upper QG2 ILE 19 - HB VAL 80 3.97 10 0.11 0.25 +++ + + + +*+ + # peak 4044 # SUP 0.75 Upper HN TYR 83 - HD3 ARG+ 84 4.77 19 0.21 0.33 ++++++ +++*+++++++++ # peak 4079 # SUP 4.31 Upper HA VAL 73 - QG2 VAL 73 2.96 6 0.07 0.25 + + * ++ + # peak 4097 # SUP 3.63 Upper HN VAL 62 - HB3 LYS+ 63 4.87 20 0.19 0.28 ++++*+++++++++++++++ # peak 4124 # SUP 3.68 Upper HA ARG+ 22 - HA ASP- 28 3.85 20 0.46 0.56 +++++++++++++++++++* # peak 4177 # SUP 0.75 Upper HB2 ARG+ 22 - QG2 THR 96 4.47 18 0.18 0.26 +++++*++ +++++ +++++ # peak 4184 # SUP 1.50 Upper HB3 ARG+ 22 - QG2 THR 96 4.28 20 0.22 0.35 ++++++++++++*+++++++ # peak 4187 # SUP 1.50 Upper HA ARG+ 53 - HD3 ARG+ 53 4.32 6 0.05 0.19 ++ * + + + # peak 4286 # SUP 3.37 Upper HD3 ARG+ 84 - QG1 VAL 94 4.50 20 0.25 0.44 ++++++++++*+++++++++ # peak 4309 # SUP 0.61 Upper QD1 LEU 17 - HA ILE 29 3.77 20 0.67 0.89 ++++++++++++++++*+++ # peak 4312 # SUP 0.02 Upper QD1 ILE 19 - QD PHE 21 4.91 17 0.34 0.52 ++++ ++++++ *++++++ # peak 4332 # SUP 1.40 Upper HB3 LYS+ 63 - HA GLU- 64 3.64 20 0.34 0.43 ++*+++++++++++++++++ # peak 4362 # SUP 3.17 Upper HB ILE 19 - QD PHE 34 3.58 8 0.10 0.32 + * ++ + + + + # peak 289 # SUP 3.87 Upper HB3 LYS+ 32 - QE PHE 34 3.37 6 0.07 0.38 + + + + + * # peak 313 # SUP 5.21 Upper QD1 ILE 19 - QE PHE 34 4.05 8 0.09 0.28 * + +++ ++ + # peak 318 # SUP 5.32 Upper HN GLU- 75 - QE TYR 83 4.24 7 0.08 0.17 + + * + + ++ # peak 536 # SUP 1.74 Upper HA TYR 83 - QE TYR 83 4.48 17 0.22 0.39 +++++*+ ++++++++ ++ # peak 547 # SUP 2.42 Upper QD TYR 83 - HG3 ARG+ 84 4.19 17 0.22 0.39 +++++++*++++++++ + # peak 551 # SUP 3.41 Upper HG LEU 23 - HH2 TRP 51 4.18 12 0.12 0.29 + ++* ++++ ++++ # peak 557 # SUP 1.50 Upper QD PHE 21 - QD1 LEU 67 3.42 6 0.06 0.18 * + + +++ # peak 581 # SUP 1.94 Upper HN MET 97 - HA HIS+ 98 4.29 20 0.51 0.57 ++++++*+++++++++++++ # peak 71 # SUP 1.67 Upper HG2 LYS+ 32 - HN ALA 33 4.92 12 0.11 0.20 ++ +++ ++ * +++ + # peak 146 # SUP 3.34 Upper HG3 ARG+ 53 - HN LYS+ 55 3.95 20 0.29 0.39 ++++++++++++++++++*+ # peak 413 # SUP 1.84 Upper HN LYS+ 32 - HA ALA 33 4.02 20 0.37 0.46 ++++++++++++*+++++++ # peak 526 # SUP 1.73 Upper HB2 GLU- 18 - HN VAL 94 4.09 20 0.32 0.52 ++++++++++*+++++++++ # peak 554 # SUP 2.48 Upper HN LYS+ 63 - HB3 GLU- 64 4.33 18 0.22 0.33 ++*+++++ +++++ +++++ # peak 680 # SUP 3.09 Upper HN ILE 19 - HN PHE 34 4.63 8 0.09 0.18 +++ + + * ++ # peak 691 # SUP 2.00 Upper HD3 PRO 31 - HN LYS+ 32 5.12 20 0.23 0.25 ++*+++++++++++++++++ # peak 1102 # SUP 2.56 Upper HN THR 95 - HN THR 96 4.32 7 0.09 0.25 + + * + +++ # peak 1210 # SUP 3.49 Upper HN GLN 16 - QD1 LEU 17 4.98 13 0.14 0.39 +++* ++ ++++ + ++ # peak 1333 # SUP 3.06 Upper QD1 ILE 19 - HN LYS+ 20 4.25 9 0.12 0.38 +++ + + ++ +* # peak 1345 # SUP 5.97 Angle PHI LEU 17 229.00 273.00 20 9.05 11.91 +++++++++++++++*++++ Angle PSI LEU 17 116.00 146.00 20 12.07 14.72 ++++++*+++++++++++++ Angle PHI LYS+ 20 204.00 242.00 20 9.82 13.24 ++++++++++*+++++++++ Angle PSI LYS+ 20 128.00 162.00 16 6.29 8.68 +++++++ ++ ++*++ + + Angle PSI PHE 21 106.00 132.00 20 8.65 11.04 ++++*+++++++++++++++ Angle PSI ASP- 28 127.00 157.00 13 5.69 9.76 *++++ + +++ + + ++ Angle PSI PRO 31 128.00 150.00 20 13.86 16.07 +++++++++++++++++*++ Angle PHI LYS+ 32 205.00 253.00 18 12.29 21.14 ++++++++++++ +++* ++ Angle PHI TRP 51 251.00 281.00 14 5.87 9.15 ++ ++++++ ++*++ + Angle PSI TRP 51 110.00 138.00 16 7.09 9.95 ++++ ++++++ +++++* Angle PHI MET 97 248.00 292.00 20 8.26 11.29 +++++++++++++++++++* 78 violated distance constraints. 11 violated angle constraints. RMSDs for residues 16..108: Average backbone RMSD to mean : 2.09 +/- 0.62 A (1.50..3.39 A) Average heavy atom RMSD to mean : 2.50 +/- 0.65 A (1.87..3.94 A)