Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 8.86 60 17.8 0.69 10 11.7 0.34 6 149.9 16.62 2 8.86 54 16.7 0.78 7 10.9 0.36 6 150.0 19.06 3 8.95 60 18.5 0.67 6 10.0 0.28 10 151.5 18.22 4 9.01 59 18.7 0.72 6 12.2 0.26 7 158.9 16.65 5 9.10 57 18.5 0.70 8 10.4 0.36 7 132.4 17.11 6 9.11 48 16.5 0.71 7 10.7 0.30 8 164.4 16.49 7 9.18 60 18.2 0.66 8 10.6 0.26 8 170.3 19.40 8 9.18 64 18.0 0.73 8 11.1 0.29 7 154.6 15.02 9 9.23 52 17.7 0.73 10 11.6 0.34 8 148.5 15.57 10 9.28 52 16.6 0.71 5 11.2 0.30 11 183.5 16.54 11 9.33 66 18.9 0.77 6 12.2 0.30 7 151.8 17.00 12 9.41 56 18.9 0.81 6 9.8 0.37 7 140.8 17.25 13 9.49 58 17.0 0.68 6 11.4 0.28 13 176.5 17.95 14 9.68 59 18.6 0.73 5 11.2 0.44 8 150.4 15.94 15 9.68 60 18.4 0.72 10 12.1 0.29 7 159.4 15.83 16 9.69 57 18.2 0.63 9 12.1 0.30 13 201.6 17.80 17 9.73 64 19.5 0.64 7 11.7 0.29 9 177.0 19.08 18 9.76 71 20.0 0.71 8 11.5 0.32 8 158.1 16.59 19 9.86 64 19.0 0.69 7 12.2 0.27 10 161.7 18.57 20 9.86 61 19.1 0.70 4 10.3 0.37 7 135.3 17.95 Ave 9.36 59 18.2 0.71 7 11.2 0.32 8 158.8 17.23 +/- 0.33 5 0.9 0.04 2 0.7 0.04 2 16.3 1.21 Min 8.86 48 16.5 0.63 4 9.8 0.26 6 132.4 15.02 Max 9.86 71 20.0 0.81 10 12.2 0.44 13 201.6 19.40 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 QG2 VAL 73 - HN LEU 74 3.42 20 0.18 0.32 +++++++++++++++++*++ # peak 96 # SUP 4.59 Upper QG2 VAL 62 - HN LYS+ 63 3.56 16 0.20 0.36 +++++ + ++++ *+++++ # peak 100 # SUP 4.73 Upper HA LYS+ 72 - QG2 VAL 73 3.89 8 0.12 0.22 + * +++ + ++ # peak 106 # SUP 2.86 Upper HA VAL 73 - QG2 VAL 73 3.04 6 0.05 0.17 + + ++* + # peak 112 # SUP 3.63 Upper QE PHE 21 - QG2 THR 46 3.73 6 0.06 0.20 +++ + + * # peak 167 # SUP 2.39 Upper HA VAL 13 - HN ASN 15 3.66 10 0.11 0.24 + ++*++ ++ ++ # peak 366 # SUP 2.06 Upper QG2 VAL 13 - HN ASN 15 3.51 9 0.13 0.39 + + ++ ++ + + * # peak 520 # SUP 2.41 Upper QB ALA 42 - QG2 VAL 80 3.90 13 0.13 0.28 ++++ ++ + ++ + ++* # peak 712 # SUP 1.43 Upper QB ALA 103 - HD3 PRO 104 3.60 16 0.14 0.43 + +++++ +++++++++ * # peak 723 # SUP 3.39 Upper QG2 VAL 87 - HA SER 88 3.77 6 0.06 0.22 * + + + + + # peak 824 # SUP 2.84 Upper HN ILE 68 - QD1 ILE 68 3.91 16 0.16 0.33 +++*+++++ + +++++ + # peak 1107 # SUP 6.52 Upper HA ILE 68 - QD1 ILE 68 3.75 10 0.08 0.16 ++ +++ + ++ *+ # peak 1110 # SUP 5.01 Upper QG2 ILE 19 - QD1 ILE 19 3.00 7 0.08 0.27 * + + + ++ + # peak 1125 # SUP 6.55 Upper HA LEU 90 - HN GLY 92 3.34 6 0.09 0.25 + + +* + + # peak 1127 # SUP 1.00 Upper QD1 ILE 48 - HN THR 61 3.77 6 0.08 0.31 + + * + + + # peak 1129 # SUP 2.74 QD1 ILE 48 - HN GLU- 64 # SUP 0.66 Upper HA1 GLY 30 - HA PRO 31 3.90 20 0.61 0.73 ++++++++*+++++++++++ # peak 1455 # SUP 3.10 Upper HN VAL 73 - HB VAL 73 3.27 13 0.15 0.30 +++++++*+ ++ ++ # peak 2102 # SUP 3.31 Upper HB3 PRO 52 - HB3 ARG+ 53 3.96 17 0.18 0.32 +++++ ++++++++ ++* + # peak 2113 # SUP 3.70 Upper HB3 GLU- 18 - QD PHE 34 3.82 9 0.13 0.43 + + ++ +++ +* # peak 2120 # SUP 2.35 HB3 GLU- 18 - QE PHE 34 # SUP 1.89 HB3 GLU- 18 - HN ARG+ 84 # SUP 0.85 HB3 GLU- 18 - HZ PHE 34 # SUP 1.13 Upper HB3 GLU- 18 - HA ARG+ 84 3.74 12 0.11 0.21 ++ ++++++ ++* + # peak 2124 # SUP 1.53 Upper HN GLN 102 - HB3 GLN 102 3.41 6 0.10 0.28 + + +* ++ # peak 2153 # SUP 4.13 Upper HB3 LYS+ 60 - HD3 LYS+ 60 3.44 11 0.09 0.24 + + ++++ ++++ * # peak 2465 # SUP 3.49 Upper QD2 LEU 67 - QD1 LEU 74 3.94 8 0.11 0.25 ++ +++ + + * # peak 2531 # SUP 2.00 Upper QD1 ILE 29 - HG3 PRO 52 2.96 9 0.10 0.18 + ++ * + + +++ # peak 2581 # SUP 3.65 Upper HN ARG+ 53 - HG3 ARG+ 53 3.61 6 0.06 0.22 * ++ + ++ # peak 2588 # SUP 5.29 Upper HG LEU 17 - HA ILE 29 3.82 20 0.32 0.57 +++++++++++++++++++* # peak 2617 # SUP 5.91 Upper QD1 LEU 17 - HA ILE 29 3.48 20 0.50 0.61 ++++++++++++++*+++++ # peak 2717 # SUP 2.70 Upper HA LEU 17 - QD1 LEU 17 3.21 17 0.13 0.25 + +++ +++++ +*++++++ # peak 2827 # SUP 5.51 Upper HG2 ARG+ 22 - QG2 VAL 99 3.77 8 0.08 0.22 + + + + ++ + * # peak 2996 # SUP 4.58 QG2 VAL 99 - HB ILE 100 # SUP 2.73 Upper QD1 ILE 19 - HB THR 95 4.24 7 0.11 0.55 ++ + + + + * # peak 3308 # SUP 0.02 QD1 ILE 19 - HA THR 38 # SUP 0.02 Upper QD2 LEU 23 - HB2 TRP 51 4.64 6 0.09 0.24 + * +++ + # peak 3396 # SUP 2.17 Upper QD2 LEU 17 - HA ILE 29 4.07 20 0.59 0.70 +++++++++++++*++++++ # peak 3424 # SUP 2.25 QD2 LEU 17 - HA ARG+ 84 # SUP 1.04 Upper QD2 LEU 17 - HG13 ILE 19 3.36 15 0.27 0.77 + +++ ++++* + +++++ # peak 3427 # SUP 0.73 Upper HA1 GLY 30 - HG2 LYS+ 32 4.48 9 0.16 0.40 ++ + + + +++* # peak 3457 # SUP 1.12 Upper HG12 ILE 19 - HB THR 95 4.49 12 0.17 0.37 ++ ++ +++ * + +++ # peak 3470 # SUP 1.02 Upper HG LEU 17 - HN GLU- 18 4.37 7 0.09 0.40 + + + + + *+ # peak 3499 # SUP 6.58 HN GLU- 10 - HG LEU 17 # SUP 2.26 Upper HG LEU 17 - HN ILE 19 4.42 20 0.29 0.39 ++++++++++++++*+++++ # peak 3500 # SUP 3.23 Upper HB3 LYS+ 63 - HN GLU- 64 4.04 7 0.07 0.28 +++ + + + * # peak 3570 # SUP 5.39 HN THR 61 - HB3 LYS+ 63 # SUP 1.67 Upper HA GLU- 45 - HG3 GLU- 45 4.04 6 0.06 0.23 ++ + +* + # peak 3645 # SUP 4.31 Upper HA2 GLY 30 - HB3 PRO 31 4.41 18 0.26 0.47 +++++++++++ + +++++* # peak 3656 # SUP 0.94 HA GLN 16 - HB3 PRO 31 # SUP 0.23 Upper HB3 LEU 17 - HD2 PRO 31 3.96 20 0.41 0.81 +++++++++++*++++++++ # peak 3769 # SUP 0.72 Upper QD1 ILE 101 - HN GLN 102 3.98 13 0.12 0.24 ++ +++ +*+ + ++ + + # peak 3778 # SUP 4.24 Upper HA ASN 57 - HN GLY 58 3.46 6 0.05 0.20 + + * +++ # peak 3781 # SUP 2.86 Upper QG1 VAL 94 - HB THR 95 3.55 6 0.07 0.21 *+++ ++ # peak 3850 # SUP 4.06 HA1 GLY 92 - QG1 VAL 94 # SUP 0.34 Upper QG2 THR 39 - HN SER 41 4.15 10 0.10 0.19 ++ ++ + + ++* + # peak 3862 # SUP 3.46 Upper HB3 GLU- 64 - HG13 ILE 101 3.52 10 0.11 0.21 ++ + ++ ++ *+ + # peak 3974 # SUP 2.62 HG3 GLU- 64 - HG13 ILE 101 # SUP 0.70 Upper HB3 LYS+ 60 - QG2 THR 61 3.53 6 0.07 0.42 + * + + ++ # peak 4011 # SUP 2.89 Upper HB2 LEU 17 - QD1 ILE 19 4.04 18 0.28 0.54 +++ +++++++*++++ +++ # peak 4034 # SUP 3.09 HB2 LEU 17 - HG12 ILE 19 # SUP 1.83 Upper QG2 ILE 19 - HB VAL 80 3.89 18 0.16 0.33 ++++++++++*+ ++++++ # peak 4044 # SUP 0.75 Upper QD1 ILE 29 - HB2 TRP 51 4.88 11 0.12 0.28 + ++ *++ ++ +++ # peak 4169 # SUP 4.88 Upper HA ARG+ 22 - HA ASP- 28 3.77 19 0.33 0.51 ++++++++++++++++++* # peak 4177 # SUP 0.75 Upper HB2 ARG+ 22 - QG2 THR 96 4.38 9 0.09 0.25 * + ++ ++ + + + # peak 4184 # SUP 1.50 Upper HB3 ARG+ 22 - QG2 THR 96 4.19 7 0.08 0.36 +* + + + ++ # peak 4187 # SUP 1.50 Upper QD1 ILE 19 - HZ PHE 21 4.81 7 0.07 0.22 + + +*+ + + # peak 4332 # SUP 1.57 QD1 ILE 19 - QD PHE 21 # SUP 1.32 Upper HN ILE 101 - HG12 ILE 101 4.31 6 0.07 0.17 + + * + + + # peak 53 # SUP 5.99 Upper HN MET 97 - HA HIS+ 98 4.10 20 0.64 0.70 +++++++++++++++++++* # peak 71 # SUP 1.63 Upper HN ARG+ 22 - QG2 THR 96 4.43 6 0.07 0.30 + * + + + + # peak 136 # SUP 1.50 Upper HG2 LYS+ 32 - HN ALA 33 4.71 20 0.18 0.27 ++*+++++++++++++++++ # peak 146 # SUP 3.83 Upper HN ILE 19 - QB ALA 33 4.31 20 0.50 0.68 ++++++++++++*+++++++ # peak 166 # SUP 4.01 Upper HN THR 96 - HB3 MET 97 5.05 18 0.21 0.43 ++* ++++++++++ +++++ # peak 191 # SUP 3.22 Upper QG2 THR 39 - HN ALA 42 4.47 6 0.07 0.11 + + + * + + # peak 238 # SUP 2.31 Upper HN LYS+ 78 - QE TYR 83 4.93 8 0.09 0.22 + + + * + +++ # peak 304 # SUP 0.75 Upper HN LYS+ 32 - HA ALA 33 3.85 20 0.52 0.56 +++++++++++++++++++* # peak 526 # SUP 1.86 Upper HG12 ILE 68 - HN SER 69 4.42 7 0.06 0.24 ++ + * + + + # peak 668 # SUP 4.76 QD1 LEU 67 - HN SER 69 # SUP 1.72 Upper HG3 LYS+ 60 - HN LYS+ 63 4.40 20 0.43 0.64 +++++++++++++++++++* # peak 681 # SUP 1.24 Upper HN ILE 19 - HN PHE 34 4.43 20 0.30 0.68 +++++++++++++*++++++ # peak 691 # SUP 3.67 Upper HN GLU- 64 - HG2 GLU- 64 4.17 12 0.11 0.28 +++ +++ *+ + + ++ # peak 889 # SUP 6.33 Upper HN LEU 17 - HN LYS+ 32 4.25 20 0.24 0.32 +++++++++++++++++++* # peak 1255 # SUP 1.02 HN ILE 19 - HN LYS+ 32 # SUP 0.23 Upper HB ILE 48 - HN GLU- 50 4.06 20 0.34 0.43 +++++++*++++++++++++ # peak 1271 # SUP 2.12 Upper HN GLN 16 - QD1 LEU 17 4.76 7 0.09 0.39 + + ++*+ + # peak 1333 # SUP 4.03 Angle PHI LEU 17 229.00 273.00 12 5.08 9.63 +++ ++ +++ * ++ + Angle PHI ILE 19 239.00 273.00 11 5.25 9.76 +++ + ++ ++ +* + Angle PSI ILE 19 124.00 144.00 9 4.87 8.55 +++ + +++* + Angle PHI LYS+ 20 204.00 242.00 6 4.62 15.80 + +*+ ++ Angle PSI LYS+ 20 128.00 162.00 9 4.97 8.47 + + ++ ++ + *+ Angle PSI ASP- 28 127.00 157.00 8 4.72 8.63 +++ +++ *+ Angle PSI PRO 31 128.00 150.00 20 17.15 19.40 ++++++*+++++++++++++ Angle PHI LYS+ 32 205.00 253.00 20 15.69 16.98 ++++++++++++*+++++++ Angle PHI VAL 47 286.00 306.00 6 3.83 7.07 + + + + * + Angle PSI ARG+ 53 314.00 334.00 9 4.51 10.73 + +++* + ++ + Angle PSI VAL 62 316.00 336.00 7 4.43 9.73 + * + + +++ Angle PHI MET 97 248.00 292.00 20 9.36 12.93 ++++++++++++*+++++++ 70 violated distance constraints. 12 violated angle constraints. RMSDs for residues 16..108: Average backbone RMSD to mean : 1.58 +/- 0.63 A (0.93..3.39 A) Average heavy atom RMSD to mean : 2.06 +/- 0.60 A (1.51..3.77 A)