Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 10.41 72 20.4 0.83 6 11.0 0.34 14 201.6 14.78 2 10.51 61 19.8 0.90 7 11.4 0.44 10 164.6 16.12 3 10.63 65 20.6 0.78 4 10.3 0.33 12 182.6 15.26 4 10.83 60 20.0 0.79 4 12.0 0.49 12 181.1 16.27 5 10.84 71 22.0 0.78 4 11.5 0.29 14 190.0 16.54 6 10.90 72 20.2 0.85 7 11.9 0.41 14 207.3 13.82 7 10.98 59 19.8 0.82 7 10.8 0.47 10 178.6 17.73 8 11.09 75 21.7 0.78 5 12.0 0.32 16 218.7 15.42 9 11.23 61 19.9 0.76 5 13.2 0.30 12 196.2 13.75 10 11.39 68 21.9 0.80 4 11.9 0.36 11 196.9 13.90 11 11.55 72 21.7 0.82 5 13.4 0.46 11 197.5 16.69 12 11.59 71 21.8 0.81 5 13.6 0.32 11 203.0 13.88 13 11.62 76 21.9 0.81 10 12.7 0.38 14 192.1 15.04 14 11.72 75 23.1 0.79 4 13.7 0.51 15 197.2 15.86 15 11.75 84 22.8 0.87 5 13.1 0.45 19 231.5 17.20 16 11.93 69 21.9 0.79 9 11.4 0.28 9 172.3 13.67 17 11.98 76 23.7 0.82 6 12.4 0.48 13 182.7 17.24 18 11.99 69 22.8 0.80 8 12.7 0.48 10 169.2 15.71 19 12.10 77 22.5 0.82 11 14.7 0.36 11 176.5 12.90 20 12.11 80 23.7 0.79 6 14.2 0.33 14 204.1 12.67 Ave 11.36 71 21.6 0.81 6 12.4 0.39 13 192.2 15.22 +/- 0.54 7 1.2 0.03 2 1.1 0.07 2 16.3 1.47 Min 10.41 59 19.8 0.76 4 10.3 0.28 9 164.6 12.67 Max 12.11 84 23.7 0.90 11 14.7 0.51 19 231.5 17.73 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 HN THR 79 - QG2 THR 79 3.70 10 0.09 0.16 + +++ *+ ++++ # peak 3 # SUP 4.52 Upper HB3 LYS+ 72 - QD1 LEU 74 3.90 7 0.09 0.20 + + + + + * + # peak 47 # SUP 0.71 Upper QG2 VAL 73 - HN LEU 74 3.38 20 0.25 0.31 ++*+++++++++++++++++ # peak 96 # SUP 4.58 Upper QG2 VAL 62 - HN LYS+ 63 3.52 20 0.23 0.42 ++++++*+++++++++++++ # peak 100 # SUP 4.77 Upper HA LYS+ 72 - QG2 VAL 73 3.84 19 0.17 0.29 ++++++++++++++*+ +++ # peak 106 # SUP 2.84 Upper HB3 SER 49 - HB2 GLU- 50 3.38 12 0.12 0.25 ++ ++ ++ +++ + +* # peak 143 # SUP 1.60 Upper QG2 VAL 40 - QD1 LEU 74 3.25 9 0.13 0.39 ++ ++ + * + + + # peak 150 # SUP 6.26 Upper QG1 VAL 94 - HN THR 95 3.83 8 0.11 0.49 ++ ++ + + +* # peak 284 # SUP 5.23 Upper HA PRO 104 - QG1 VAL 105 3.21 6 0.08 0.35 + ++ + * + # peak 328 # SUP 2.43 HA PRO 104 - QG2 VAL 105 # SUP 1.83 Upper HA VAL 13 - HN ASN 15 3.62 15 0.19 0.45 * + ++++ +++ ++++++ # peak 366 # SUP 2.04 Upper QG2 VAL 13 - HN ASN 15 3.47 7 0.11 0.38 + ++ ++ * + # peak 520 # SUP 2.48 Upper HB3 GLU- 18 - QB ALA 33 3.77 20 0.32 0.53 +++++++++++++++++*++ # peak 572 # SUP 2.09 HB2 LEU 17 - QB ALA 33 # SUP 1.43 Upper QB ALA 42 - QG2 VAL 80 3.85 20 0.41 0.69 ++++++++*+++++++++++ # peak 712 # SUP 1.01 QG2 VAL 40 - QB ALA 42 # SUP 2.03 QB ALA 42 - QG2 VAL 62 # SUP 0.75 Upper HN ALA 103 - QB ALA 103 2.85 7 0.08 0.16 + ++++ *+ # peak 716 # SUP 3.26 Upper QB ALA 103 - HD3 PRO 104 3.55 13 0.11 0.21 ++ + ++ ++++ * +++ # peak 723 # SUP 3.39 Upper QG2 VAL 87 - HA SER 88 3.73 14 0.22 0.50 ++ ++ +++++ ++*+ + # peak 824 # SUP 2.76 Upper QD1 ILE 29 - HB3 TRP 51 3.91 20 0.38 0.56 +++++++++++++++++++* # peak 989 # SUP 4.78 Upper HA LYS+ 108 - HG3 GLU- 109 2.95 6 0.08 0.36 + * + + + + # peak 992 # SUP 2.88 Upper HN ILE 68 - QD1 ILE 68 3.86 15 0.18 0.29 +* + +++ ++ ++++ +++ # peak 1107 # SUP 6.52 Upper HA ILE 68 - QD1 ILE 68 3.70 15 0.11 0.20 ++ + +++ ++ ++*+ +++ # peak 1110 # SUP 5.12 Upper QD1 ILE 68 - HA VAL 73 3.88 9 0.11 0.28 + + + ++ * +++ # peak 1112 # SUP 2.65 Upper QG2 ILE 19 - QD1 ILE 19 2.96 12 0.18 0.31 + +++++ +++ +*+ # peak 1125 # SUP 6.54 Upper HA LEU 90 - HN GLY 92 3.30 13 0.14 0.29 ++ + +++ + + ++*+ + # peak 1127 # SUP 1.00 Upper HB3 LEU 17 - HN ILE 19 3.97 17 0.16 0.26 +++++ ++++++++ +++* # peak 1375 # SUP 5.84 Upper QG2 VAL 80 - HD3 ARG+ 84 3.85 16 0.17 0.33 +*+ + ++ ++++++++++ # peak 1419 # SUP 1.06 Upper HA1 GLY 30 - HA PRO 31 3.85 20 0.70 0.74 ++++++++++++*+++++++ # peak 1455 # SUP 3.08 Upper HN VAL 87 - HB VAL 87 3.66 11 0.14 0.29 ++++ + + + +* ++ # peak 2028 # SUP 3.75 Upper HN VAL 73 - HB VAL 73 3.23 15 0.19 0.34 ++ *++++++++ ++ ++ # peak 2102 # SUP 3.29 Upper HB3 PRO 52 - HB3 ARG+ 53 3.91 9 0.10 0.36 + ++ + ++ +*+ # peak 2113 # SUP 3.83 Upper HN GLN 102 - HB3 GLN 102 3.37 8 0.08 0.28 +*+ + + + + + # peak 2153 # SUP 4.17 Upper HB2 GLU- 18 - HN THR 95 3.48 10 0.11 0.27 + ++ + + +* + ++ # peak 2155 # SUP 4.87 Upper HB3 ARG+ 53 - HN GLU- 54 3.81 11 0.11 0.22 +++ +++++ * + + # peak 2244 # SUP 5.33 Upper QD2 LEU 67 - QD1 LEU 74 3.89 14 0.16 0.42 + +++ *++++++ ++ + # peak 2531 # SUP 2.00 Upper HN LEU 74 - HG LEU 74 3.79 13 0.16 0.34 + +++++++ + + + *+ # peak 2532 # SUP 5.75 Upper HG LEU 17 - HA ILE 29 3.77 20 0.43 0.48 ++++++++++++++*+++++ # peak 2617 # SUP 4.75 Upper HN LEU 74 - QD2 LEU 74 3.60 7 0.09 0.45 ++ + + * + + # peak 2668 # SUP 5.88 Upper HB2 PHE 21 - QG2 VAL 99 3.80 15 0.14 0.28 +++++* +++++++ ++ # peak 2986 # SUP 3.48 Upper QD2 LEU 23 - HB2 TRP 51 4.58 17 0.17 0.29 + + ++++ ++++++++*++ # peak 3396 # SUP 2.27 Upper QD2 LEU 17 - HA ILE 29 4.02 17 0.14 0.23 ++++ *++++++++++ + + # peak 3424 # SUP 1.78 Upper QD2 LEU 17 - HG13 ILE 19 3.32 14 0.33 0.67 + + +++++++++ *++ # peak 3427 # SUP 0.56 Upper HA1 GLY 30 - HG3 LYS+ 32 4.66 9 0.08 0.27 + + *+ + + +++ # peak 3456 # SUP 1.12 Upper HA1 GLY 30 - HG2 LYS+ 32 4.42 8 0.11 0.41 + + + + *+ ++ # peak 3457 # SUP 1.12 Upper HG12 ILE 19 - HB THR 95 4.43 8 0.13 0.42 +*+ + + +++ # peak 3470 # SUP 2.48 Upper HN ILE 100 - HG13 ILE 100 4.35 8 0.09 0.43 * + ++ ++ + + # peak 3490 # SUP 5.46 Upper HG LEU 17 - HN GLU- 18 4.32 20 0.80 0.87 ++++++++++++++*+++++ # peak 3499 # SUP 7.43 Upper HG LEU 17 - HN ILE 19 4.37 9 0.08 0.18 ++ +++ + * + + # peak 3500 # SUP 4.13 Upper HB2 GLU- 64 - QG1 VAL 65 4.07 9 0.08 0.19 + ++ + + + ++* # peak 3578 # SUP 3.03 HB2 GLU- 64 - QG2 VAL 65 # SUP 3.69 Upper HB3 PRO 86 - QG2 VAL 87 4.25 7 0.09 0.27 ++* + + ++ # peak 3579 # SUP 4.91 Upper HB3 LYS+ 20 - HA MET 97 4.23 20 0.42 0.52 +++++++++++++++++*++ # peak 3635 # SUP 1.05 HB3 LYS+ 20 - HA HIS+ 98 # SUP 0.91 Upper HN LEU 23 - QD1 ILE 100 4.14 13 0.12 0.28 ++++++ *+++ ++ + # peak 3789 # SUP 0.75 Upper HA GLU- 45 - QG2 ILE 48 4.39 6 0.07 0.16 + + ++*+ # peak 3805 # SUP 2.25 Upper QG2 THR 95 - HB3 MET 97 3.16 7 0.10 0.24 ++ + + * + + # peak 3847 # SUP 1.21 HG3 ARG+ 84 - QG2 THR 95 # SUP 0.52 HG13 ILE 19 - QG2 THR 95 # SUP 1.30 Upper QG1 VAL 94 - HB THR 95 3.51 8 0.10 0.54 + + ++ + +* + # peak 3850 # SUP 3.19 HA1 GLY 92 - QG1 VAL 94 # SUP 0.34 Upper HB2 GLU- 18 - QG2 VAL 94 3.44 14 0.17 0.50 +++ +++++ ++*++ + # peak 3854 # SUP 4.80 Upper QG2 THR 39 - HN SER 41 4.10 12 0.11 0.20 + + ++ +++ + +++* # peak 3862 # SUP 3.48 Upper HB3 PHE 21 - HB ILE 29 4.31 19 0.24 0.42 ++++++++*++++++++++ # peak 3896 # SUP 2.25 Upper HB3 LEU 17 - QD1 ILE 19 4.15 16 0.24 0.46 +++++ + *+++++++++ # peak 4033 # SUP 3.27 HB3 LEU 17 - HG12 ILE 19 # SUP 3.05 Upper QG2 ILE 19 - HB VAL 80 3.84 10 0.10 0.25 + * +++ +++ ++ # peak 4044 # SUP 0.75 Upper HG3 GLU- 18 - QB ALA 33 3.81 8 0.09 0.30 + + ++*+ ++ # peak 4048 # SUP 3.22 Upper HN TYR 83 - HD3 ARG+ 84 4.61 19 0.36 0.65 +*+++++++++++++++++ # peak 4079 # SUP 4.30 Upper HB VAL 47 - HG13 ILE 48 4.62 6 0.06 0.30 + + + ++ * # peak 4147 # SUP 4.29 HB3 LYS+ 44 - HB VAL 47 # SUP 1.00 Upper HA ARG+ 22 - HA ASP- 28 3.72 20 0.53 0.60 ++*+++++++++++++++++ # peak 4177 # SUP 0.75 Upper HB2 ARG+ 22 - QG2 THR 96 4.33 20 0.26 0.63 +++++++++++++++++*++ # peak 4184 # SUP 1.50 Upper HB3 ARG+ 22 - QG2 THR 96 4.14 20 0.27 0.35 *+++++++++++++++++++ # peak 4187 # SUP 1.50 Upper HD3 ARG+ 84 - QG1 VAL 94 4.35 20 0.47 0.59 ++++++++++++++++*+++ # peak 4309 # SUP 1.12 Upper QD1 LEU 17 - HA ILE 29 3.65 20 0.73 0.90 +*++++++++++++++++++ # peak 4312 # SUP 0.02 HA ASP- 36 - QG2 VAL 40 # SUP 0.02 QD1 LEU 17 - HA VAL 94 # SUP 0.02 Upper QD1 ILE 19 - QD PHE 21 4.74 7 0.07 0.22 ++ + + ++ * # peak 4332 # SUP 1.93 QD1 ILE 19 - HZ PHE 21 # SUP 1.87 Upper HG13 ILE 19 - QD PHE 21 4.10 6 0.05 0.22 + + ++ + * # peak 302 # SUP 1.37 QD PHE 21 - HG2 ARG+ 22 # SUP 3.67 QD PHE 21 - HB3 MET 97 # SUP 0.02 Upper QD TYR 83 - HG3 ARG+ 84 4.20 14 0.17 0.35 + + +++* ++++++ ++ # peak 551 # SUP 3.58 HB3 LYS+ 81 - QD TYR 83 # SUP 1.19 Upper HG LEU 23 - HH2 TRP 51 4.19 9 0.09 0.35 + ++ * + ++++ # peak 557 # SUP 1.50 Upper QE PHE 21 - HG LEU 43 4.39 7 0.09 0.34 ++ + +* + + # peak 571 # SUP 2.98 Upper HN ALA 103 - HG2 PRO 104 5.10 6 0.08 0.22 + + + *+ + # peak 62 # SUP 0.34 HN ALA 103 - HB VAL 105 # SUP 0.22 Upper HN MET 97 - HA HIS+ 98 4.22 20 0.51 0.61 ++++++++++++*+++++++ # peak 71 # SUP 1.69 Upper HG2 LYS+ 32 - HN ALA 33 4.85 11 0.12 0.35 + + +* ++ ++ + ++ # peak 146 # SUP 3.81 Upper HN ILE 19 - QB ALA 33 4.95 8 0.06 0.18 + + + + ++ +* # peak 166 # SUP 3.74 HN LEU 17 - HG3 LYS+ 32 # SUP 0.33 HN LEU 17 - QB ALA 33 # SUP 2.15 Upper HN THR 96 - HB3 MET 97 5.20 10 0.13 0.33 *++++ + + + ++ # peak 191 # SUP 3.30 HG3 ARG+ 84 - HN THR 96 # SUP 0.59 Upper HG3 ARG+ 53 - HN LYS+ 55 3.89 20 0.32 0.41 +++++++++++*++++++++ # peak 413 # SUP 1.84 Upper HB3 PRO 52 - HN LYS+ 55 4.62 7 0.07 0.23 +++ +*+ + # peak 420 # SUP 1.27 Upper HN LYS+ 32 - HA ALA 33 3.96 20 0.47 0.55 +*++++++++++++++++++ # peak 526 # SUP 1.85 Upper HB2 GLU- 18 - HN VAL 94 4.03 20 0.34 0.44 +++++++++++++++++++* # peak 554 # SUP 3.36 Upper HG12 ILE 68 - HN SER 69 4.56 7 0.07 0.18 + + +++ *+ # peak 668 # SUP 4.77 Upper HN LYS+ 63 - HB3 GLU- 64 4.27 13 0.10 0.19 +*++ + ++ +++ +++ # peak 680 # SUP 3.45 HN LYS+ 63 - HG3 GLU- 64 # SUP 2.87 Upper HN ILE 19 - HN PHE 34 4.56 18 0.25 0.43 +++++ +++++++++*++ + # peak 691 # SUP 3.10 Upper HB2 PRO 52 - HN GLU- 54 4.16 9 0.08 0.22 +++ *+++ + + # peak 854 # SUP 3.10 Upper HN GLU- 64 - HG2 GLU- 64 4.30 6 0.06 0.17 + + + + * + # peak 889 # SUP 6.33 Upper HN GLN 16 - QD1 LEU 17 4.90 11 0.13 0.47 ++++*++ ++ ++ # peak 1333 # SUP 5.21 Angle PHI LEU 17 229.00 273.00 19 7.77 10.02 + +++*++++++++++++++ Angle PSI LEU 17 116.00 146.00 20 12.97 14.46 ++++++++++++*+++++++ Angle PHI LYS+ 20 204.00 242.00 20 9.30 11.07 ++++++++++++++++*+++ Angle PSI LYS+ 20 128.00 162.00 19 7.11 10.08 ++++++++++ +*+++++++ Angle PSI PHE 21 106.00 132.00 20 8.14 10.45 +*++++++++++++++++++ Angle PSI ASP- 28 127.00 157.00 16 6.57 9.49 ++++++ ++* +++++ + + Angle PSI PRO 31 128.00 150.00 20 14.23 17.73 ++++++*+++++++++++++ Angle PHI LYS+ 32 205.00 253.00 10 7.37 16.54 + + *+ ++ + + ++ Angle PSI TRP 51 110.00 138.00 18 6.54 9.93 + +++++++++*+++ ++++ Angle PSI ARG+ 53 314.00 334.00 6 3.61 6.99 + + +* + + Angle PSI ALA 93 109.00 151.00 7 4.25 8.48 ++ +* + + + Angle PHI VAL 94 245.00 279.00 6 4.13 8.47 ++ +* + + Angle PHI MET 97 248.00 292.00 20 9.40 12.14 ++++++++++++++++*+++ 86 violated distance constraints. 13 violated angle constraints. RMSDs for residues 16..108: Average backbone RMSD to mean : 2.04 +/- 0.53 A (1.29..3.39 A) Average heavy atom RMSD to mean : 2.45 +/- 0.49 A (1.66..3.70 A)