Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 6.21 55 15.7 0.97 2 8.1 0.29 3 73.9 6.28 2 6.76 65 17.4 0.97 1 8.8 0.27 2 91.9 8.10 3 6.84 57 16.4 0.96 1 8.3 0.26 4 94.5 10.37 4 7.01 61 17.1 0.96 2 11.0 0.24 1 72.8 6.19 5 7.10 74 18.8 0.73 4 10.7 0.25 3 94.9 6.39 6 7.43 64 17.4 0.96 6 12.0 0.25 0 73.9 4.79 7 7.58 59 18.2 0.96 3 10.3 0.24 2 88.2 6.92 8 7.59 60 17.3 0.95 2 8.7 0.22 6 119.9 8.94 9 7.63 70 19.2 0.86 4 12.1 0.23 4 103.0 7.51 10 7.64 64 18.8 0.93 3 9.9 0.23 5 117.4 6.94 11 7.65 65 18.1 0.92 2 10.4 0.29 3 110.8 6.52 12 7.68 56 17.7 0.96 4 10.3 0.25 3 86.0 7.15 13 7.72 65 17.8 0.95 2 10.5 0.21 6 120.0 7.89 14 7.74 55 16.6 0.92 4 9.8 0.27 5 106.7 11.74 15 7.79 56 17.6 0.96 3 10.6 0.21 8 107.1 7.73 16 7.85 66 18.4 0.97 3 9.9 0.38 3 86.0 6.93 17 7.95 63 17.6 0.93 2 10.7 0.38 2 106.0 10.88 18 7.94 64 18.3 0.82 6 11.3 0.35 4 96.0 7.42 19 7.99 57 17.8 0.98 5 10.0 0.32 6 86.4 8.78 20 8.02 56 17.3 0.93 4 10.9 0.33 3 101.2 6.76 Ave 7.51 62 17.7 0.93 3 10.2 0.27 4 96.8 7.71 +/- 0.47 5 0.8 0.06 1 1.1 0.05 2 14.3 1.67 Min 6.21 55 15.7 0.73 1 8.1 0.21 0 72.8 4.79 Max 8.02 74 19.2 0.98 6 12.1 0.38 8 120.0 11.74 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 LYS+ 113 3.61 9 0.09 0.26 *+++ + + + ++ # peak 96 # SUP 1.76 QG2 VAL 73 - HN LEU 74 # SUP 4.11 Upper HN GLU- 45 - QG2 VAL 62 4.12 7 0.09 0.25 ++ * + + + + # peak 99 # SUP 2.53 HN SER 49 - QG2 VAL 62 # SUP 1.50 Upper QG2 VAL 62 - HN LYS+ 63 3.76 11 0.12 0.19 ++++++*+ +++ # peak 100 # SUP 4.65 Upper QG1 VAL 47 - HE3 TRP 51 3.58 10 0.11 0.32 + ++* + + + ++ + # peak 101 # SUP 2.20 Upper HG2 PRO 112 - HA VAL 122 3.62 14 0.22 0.77 ++++++*+++ +++ + # peak 143 # SUP 3.65 HB3 SER 49 - HB2 GLU- 50 # SUP 2.71 Upper QG2 VAL 94 - HN THR 95 3.68 10 0.16 0.46 +++ *+ + +++ + # peak 159 # SUP 4.39 Upper HN LEU 43 - QD1 LEU 43 4.21 7 0.07 0.20 + + * ++ + + # peak 162 # SUP 6.89 Upper QG2 THR 46 - HN VAL 47 3.06 19 0.22 0.35 ++*++++++++++++ ++++ # peak 165 # SUP 5.29 Upper HA LEU 43 - QD1 LEU 43 3.36 9 0.13 0.55 + + + ++ *++ + # peak 196 # SUP 4.57 Upper QG2 VAL 40 - QD1 LEU 43 3.24 15 0.17 0.53 +++ +*++++ ++ ++++ # peak 260 # SUP 4.00 Upper HN VAL 94 - QG1 VAL 94 3.59 20 0.13 0.14 +++++++++++++++++++* # peak 289 # SUP 4.43 Upper HA VAL 13 - HN ASN 15 3.86 18 0.21 0.29 ++++ ++++*+++++++++ # peak 366 # SUP 2.66 Upper HA PRO 59 - HN LYS+ 60 3.23 12 0.15 0.29 +++ +++ +++ *+ + # peak 546 # SUP 2.83 Upper HA THR 38 - QB ALA 42 4.23 7 0.09 0.17 ++ * + + + + # peak 702 # SUP 0.75 HB THR 38 - QB ALA 42 # SUP 1.34 Upper QB ALA 42 - HB2 LEU 43 3.90 11 0.25 0.72 + + +++* +++ ++ # peak 708 # SUP 3.69 Upper HA GLU- 54 - QG2 ILE 101 3.96 7 0.10 0.40 + ++ + * + + # peak 759 # SUP 0.74 HA PRO 59 - QG2 ILE 101 # SUP 0.56 Upper HB3 ASP- 28 - QG2 ILE 29 4.67 16 0.16 0.39 +++++ +++++++*++ + # peak 865 # SUP 4.16 Upper HA PRO 52 - HA ARG+ 53 3.69 20 0.27 0.34 ++++*+++++++++++++++ # peak 932 # SUP 2.25 HA LYS+ 63 - HA GLU- 64 # SUP 2.80 Upper HA GLU- 45 - QD1 ILE 48 3.40 8 0.11 0.55 + + +*+ + ++ # peak 1145 # SUP 5.51 Upper HA1 GLY 30 - HA PRO 31 4.12 20 0.58 0.65 +*++++++++++++++++++ # peak 1455 # SUP 3.56 Upper HA1 GLY 58 - HB2 PRO 59 3.97 20 0.93 0.98 ++++++++++++++++++*+ # peak 1469 # SUP 2.17 HA1 GLY 58 - HB3 LYS+ 60 # SUP 0.75 Upper HG3 ARG+ 53 - HA1 GLY 58 3.97 10 0.11 0.34 + + + +*++++ + # peak 1470 # SUP 1.29 HG3 ARG+ 53 - HA2 GLY 58 # SUP 0.96 Upper HE3 LYS+ 20 - QG2 ILE 29 3.60 7 0.06 0.28 ++ *+ + + + # peak 1668 # SUP 3.39 HE3 LYS+ 20 - QG2 VAL 99 # SUP 2.68 QG2 VAL 73 - HE3 LYS+ 111 # SUP 0.63 Upper HB3 LYS+ 81 - HB3 ASP- 82 4.13 6 0.06 0.14 * + ++ + + # peak 1740 # SUP 3.43 Upper HB3 LYS+ 60 - QG2 THR 61 3.72 10 0.13 0.43 + + + +++ +*++ # peak 1919 # SUP 3.14 Upper HB3 LYS+ 66 - QD1 LEU 67 4.13 14 0.13 0.24 +++ + +++*++ +++ + # peak 1921 # SUP 3.06 Upper HN VAL 73 - HB VAL 73 3.45 8 0.08 0.17 + + + + + + +* # peak 2102 # SUP 3.30 Upper HA ASN 15 - HB3 GLU- 18 4.19 19 0.33 0.45 ++++++* ++++++++++++ # peak 2121 # SUP 2.48 Upper HG LEU 74 - HB3 GLU- 75 4.21 11 0.10 0.21 ++ + *++ ++ + + + # peak 2136 # SUP 3.14 QD1 ILE 68 - HB3 GLU- 75 # SUP 1.48 Upper HB3 GLN 16 - HB2 LEU 17 2.84 20 0.34 0.42 +++++++++++++++*++++ # peak 2146 # SUP 3.64 Upper HB2 GLU- 18 - HN THR 95 3.72 17 0.19 0.35 ++++++ *+++ +++++++ # peak 2155 # SUP 4.42 Upper HB3 HIS+ 14 - HA ASN 15 3.76 20 0.46 0.63 ++++++++++++++++*+++ # peak 2177 # SUP 1.46 Upper HB3 GLU- 45 - HB2 GLU- 50 3.20 19 0.40 0.62 +++++*++++++++++ +++ # peak 2325 # SUP 2.07 HB2 GLU- 45 - HB2 GLU- 50 # SUP 1.74 Upper HA LYS+ 60 - HD3 LYS+ 60 3.63 6 0.06 0.26 ++ ++ +* # peak 2445 # SUP 4.05 Upper HD3 LYS+ 60 - HG2 GLU- 64 4.23 6 0.07 0.20 *+ + ++ + # peak 2464 # SUP 1.30 HD3 LYS+ 60 - HG3 GLU- 64 # SUP 0.49 HA1 GLY 58 - HD3 LYS+ 60 # SUP 1.06 Upper QD2 LEU 67 - QD1 LEU 74 4.15 7 0.06 0.24 ++ +*+ + + # peak 2531 # SUP 2.84 Upper HG LEU 17 - HA ASP- 36 4.03 12 0.10 0.18 ++ ++++ ++*++ + # peak 2617 # SUP 1.31 Upper HA VAL 40 - QD2 LEU 43 3.46 9 0.12 0.58 ++++ +*+ ++ # peak 2673 # SUP 4.57 Upper QG2 VAL 40 - HG LEU 43 3.64 6 0.07 0.34 + + + + * + # peak 2682 # SUP 3.82 Upper HG3 PRO 59 - HG3 LYS+ 60 2.71 8 0.12 0.32 + + + ++ +* + # peak 2776 # SUP 3.90 Upper HA LEU 17 - QD1 LEU 17 3.38 6 0.08 0.33 + *+ ++ + # peak 2827 # SUP 5.76 Upper QD2 LEU 23 - HN ILE 29 3.98 6 0.06 0.15 ++ +* + + # peak 2865 # SUP 1.27 Upper HA LEU 90 - QD2 LEU 90 3.15 6 0.07 0.25 + ++* ++ # peak 2941 # SUP 2.84 Upper HB2 LEU 67 - QD2 LEU 74 4.61 6 0.07 0.31 + ++ + *+ # peak 3324 # SUP 2.46 Upper QG2 VAL 47 - HE3 TRP 51 4.65 8 0.13 0.44 ++ + + + *+ + # peak 3369 # SUP 0.75 Upper QD2 LEU 23 - HZ2 TRP 51 4.43 15 0.17 0.39 ++++++ ++ *++ ++++ # peak 3399 # SUP 3.42 Upper QG1 VAL 47 - HA ILE 48 4.18 7 0.05 0.17 ++ + + + * + # peak 3413 # SUP 4.65 Upper QD2 LEU 17 - HB THR 95 4.59 10 0.08 0.16 + ++ * ++++ + + # peak 3423 # SUP 0.53 QD2 LEU 17 - HA1 GLY 92 # SUP 0.09 Upper HA1 GLY 30 - HG3 LYS+ 32 4.99 13 0.10 0.20 ++ +++ ++* + ++++ # peak 3456 # SUP 1.14 Upper HA1 GLY 30 - HG2 LYS+ 32 4.73 13 0.13 0.25 ++ ++++ * + ++++ + # peak 3457 # SUP 1.14 Upper HA1 GLY 58 - HG2 PRO 59 3.99 20 0.24 0.37 ++++++++++++++++++*+ # peak 3465 # SUP 2.22 Upper HG LEU 17 - HN GLU- 18 4.62 12 0.20 0.41 + ++ * + ++++ + ++ # peak 3499 # SUP 7.03 Upper HN LEU 17 - HG LEU 17 4.58 12 0.11 0.27 + ++ + * ++++ + ++ # peak 3500 # SUP 6.74 Upper HA ILE 101 - HB3 GLN 102 4.46 6 0.09 0.34 + + + *+ + # peak 3513 # SUP 2.96 Upper HA ASN 15 - HB2 GLU- 18 4.56 9 0.12 0.43 ++ + +*+ ++ + # peak 3517 # SUP 2.48 Upper HB3 GLN 102 - HN ALA 103 3.74 18 0.15 0.25 +++++++++++ +++*+++ # peak 3532 # SUP 2.80 Upper QE PHE 21 - HB2 LEU 43 5.15 10 0.14 0.39 ++++ + +++ *+ # peak 3696 # SUP 3.82 Upper HE3 LYS+ 20 - QD2 LEU 23 4.34 9 0.13 0.37 + + ++* ++ ++ # peak 3738 # SUP 0.75 Upper HB3 LYS+ 20 - HD3 PRO 31 4.26 20 0.43 0.60 ++++++++*+++++++++++ # peak 3768 # SUP 2.25 Upper HN GLU- 54 - QD1 ILE 101 4.42 17 0.22 0.41 +++++++++++ ++*+ ++ # peak 3779 # SUP 0.75 Upper HB ILE 68 - QD1 ILE 68 3.06 13 0.09 0.16 *++++ ++++ ++ + + # peak 3797 # SUP 4.81 Upper HB3 ASP- 28 - QD1 ILE 29 4.61 9 0.10 0.25 + ++ + *++++ # peak 3799 # SUP 3.58 QD1 ILE 29 - HB3 GLU- 50 # SUP 1.85 Upper HE3 LYS+ 20 - QD1 ILE 29 4.62 12 0.14 0.33 ++ ++ +++ +++ *+ # peak 3800 # SUP 2.15 Upper QG2 THR 46 - HN GLU- 50 4.38 20 0.28 0.51 ++*+++++++++++++++++ # peak 3839 # SUP 1.51 Upper QG2 THR 46 - HB2 GLU- 50 3.71 9 0.09 0.21 + + + + ++ + +* # peak 3846 # SUP 3.63 Upper QD1 LEU 74 - HN CYS 121 4.49 7 0.06 0.26 ++ + + + * + # peak 3863 # SUP 2.65 QD1 LEU 74 - HN VAL 122 # SUP 1.93 Upper HA SER 69 - QD1 LEU 74 4.60 9 0.10 0.21 ++ *+ ++ + + + # peak 3865 # SUP 4.15 Upper HN MET 97 - HA HIS+ 98 4.70 20 0.25 0.37 +++++++++++*++++++++ # peak 71 # SUP 1.22 Upper HB3 LEU 17 - HN ALA 91 4.00 14 0.13 0.20 +++++++++ ++++* # peak 154 # SUP 1.34 Upper HA ASN 15 - HN LEU 17 4.63 7 0.09 0.24 + * ++ + + + # peak 161 # SUP 3.10 Upper HN THR 96 - HB3 MET 97 5.50 8 0.09 0.17 ++ * ++ ++ + # peak 191 # SUP 2.86 Upper HN ILE 19 - HB3 LYS+ 32 5.08 9 0.10 0.28 +++ * + + + + + # peak 214 # SUP 0.89 HN ILE 19 - HD3 LYS+ 32 # SUP 1.06 Upper HB3 LYS+ 20 - HN VAL 94 4.64 20 0.48 0.78 ++++++++++++*+++++++ # peak 506 # SUP 0.75 HB3 LEU 17 - HN VAL 94 # SUP 1.03 HD3 LYS+ 20 - HN VAL 94 # SUP 0.75 Upper HB3 GLU- 18 - HN VAL 94 4.35 15 0.18 0.44 + *++++ + ++ ++++++ # peak 510 # SUP 3.30 HG2 PRO 31 - HN VAL 94 # SUP 0.68 Upper HN LYS+ 32 - HA ALA 33 4.41 20 0.37 0.44 ++++++++++++++*+++++ # peak 526 # SUP 1.44 Upper HN SER 41 - HA ALA 42 5.04 17 0.17 0.25 +++ ++++++++++* +++ # peak 934 # SUP 2.31 Upper HN LYS+ 60 - HN THR 61 4.13 18 0.18 0.43 ++++++++ ++++++++ +* # peak 1036 # SUP 4.00 Angle PHI ILE 19 239.00 273.00 10 4.98 7.73 + + + +++ + *+ + Angle PHI ARG+ 22 225.00 267.00 6 3.31 7.63 + +* + ++ Angle PHI GLU- 45 283.00 303.00 8 3.71 8.78 ++ + + + + +* Angle PSI VAL 47 304.00 324.00 10 5.71 11.74 + + ++ + *+++ + 77 violated distance constraints. 4 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 1.39 +/- 0.27 A (1.03..1.94 A) Average heavy atom RMSD to mean : 1.91 +/- 0.29 A (1.50..2.42 A)