Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 6.31 66 17.4 0.60 0 9.3 0.14 5 120.4 7.23 2 6.60 62 16.0 0.58 5 9.5 0.26 4 114.4 7.39 3 6.67 51 16.2 0.66 3 8.9 0.33 4 125.6 10.34 4 6.79 54 16.8 0.55 2 8.8 0.45 3 98.2 8.53 5 6.84 49 14.6 0.59 3 10.2 0.34 7 141.7 9.62 6 6.92 53 15.3 0.70 3 9.3 0.29 3 106.3 10.25 7 6.96 50 16.4 0.64 4 9.6 0.35 10 119.3 8.28 8 7.12 56 17.0 0.58 2 10.2 0.25 7 118.3 6.89 9 7.13 55 17.7 0.67 1 8.3 0.28 5 105.4 7.56 10 7.34 60 17.4 0.64 2 9.6 0.24 4 114.4 11.50 11 7.42 63 18.2 0.64 1 9.9 0.27 6 129.3 11.45 12 7.88 56 17.6 0.82 3 8.5 0.31 4 106.4 9.08 13 7.99 58 17.4 0.75 6 10.9 0.28 5 105.5 6.89 14 8.15 58 18.0 0.66 3 9.8 0.30 6 145.1 12.68 15 8.43 58 17.3 0.63 5 9.9 0.57 7 118.3 8.35 16 8.46 67 18.8 0.67 2 10.2 0.34 11 154.0 11.80 17 8.61 61 17.7 0.67 4 12.1 0.48 2 98.7 8.68 18 8.63 64 20.1 0.80 5 11.3 0.41 4 123.7 8.77 19 8.63 67 19.0 0.65 5 11.2 0.30 7 152.3 13.39 20 8.72 62 18.8 0.77 6 10.3 0.35 6 109.6 7.38 Ave 7.58 59 17.4 0.66 3 9.9 0.33 6 120.4 9.30 +/- 0.79 5 1.3 0.07 2 0.9 0.09 2 16.3 1.94 Min 6.31 49 14.6 0.55 0 8.3 0.14 2 98.2 6.89 Max 8.72 67 20.1 0.82 6 12.1 0.57 11 154.0 13.39 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 SER 49 - HB ILE 100 4.20 17 0.22 0.43 ++++ +++++*+++++++ # peak 145 # SUP 2.48 Upper QG2 THR 46 - HN VAL 47 3.32 14 0.15 0.26 + +++ * +++++++ ++ # peak 165 # SUP 5.34 Upper HA LEU 43 - QD1 LEU 43 3.63 7 0.16 0.50 *+++ + + + # peak 196 # SUP 4.52 Upper HB2 SER 49 - HN GLU- 50 4.06 20 0.33 0.40 +++++++++++++++++*++ # peak 364 # SUP 3.07 Upper HB3 SER 49 - HB ILE 101 3.91 6 0.11 0.51 + +++ * + # peak 390 # SUP 2.76 Upper HB2 GLU- 18 - QG2 VAL 94 3.60 7 0.08 0.16 +++*+ + + # peak 392 # SUP 4.39 Upper QG2 VAL 13 - HN ASN 15 3.98 9 0.09 0.17 +* +++++ + + # peak 520 # SUP 2.31 Upper HB3 GLN 16 - QB ALA 33 3.93 7 0.09 0.21 + ++ ++ * + # peak 570 # SUP 0.75 Upper HD3 LYS+ 20 - HA ILE 29 4.12 14 0.26 0.52 ++++ + + + *+++ + ++ # peak 574 # SUP 0.47 Upper QG2 ILE 101 - HN GLN 102 3.95 12 0.10 0.25 ++ +++++ *++ + + # peak 746 # SUP 4.60 Upper QG2 ILE 68 - HN GLY 71 3.90 7 0.06 0.30 + + + + ++ * # peak 749 # SUP 1.50 Upper HB3 SER 49 - QG2 ILE 101 4.28 11 0.09 0.21 ++ ++++ ++ * + + # peak 759 # SUP 3.00 Upper QG2 ILE 68 - HA1 GLY 71 4.24 10 0.10 0.22 + +++ ++ ++ + * # peak 769 # SUP 1.50 Upper HB3 ASP- 28 - QG2 ILE 29 4.19 20 0.29 0.67 ++++++++++++++++*+++ # peak 865 # SUP 4.18 Upper HB2 LEU 17 - QG2 ILE 29 4.18 11 0.11 0.29 + * + ++ + +++++ # peak 905 # SUP 0.75 Upper HA PRO 52 - HA ARG+ 53 4.00 20 0.51 0.66 ++*+++++++++++++++++ # peak 932 # SUP 2.31 Upper HB THR 39 - HA SER 85 3.98 9 0.10 0.38 + + + + + *+++ # peak 1012 # SUP 2.25 Upper QD1 ILE 19 - HN MET 97 4.56 10 0.10 0.27 + + + + *+ + + ++ # peak 1106 # SUP 2.32 Upper HA LEU 90 - HN GLY 92 3.82 11 0.11 0.29 +++ + * ++ ++ ++ # peak 1127 # SUP 1.00 Upper HA ILE 48 - QD1 ILE 48 3.62 18 0.21 0.27 ++++++++++ + *++++++ # peak 1146 # SUP 6.31 Upper HA ALA 103 - HD3 PRO 104 3.58 10 0.12 0.24 ++ *+ + ++ +++ # peak 1320 # SUP 2.22 Upper HB ILE 19 - HN MET 97 4.34 19 0.23 0.33 +++++++*++++++++++ + # peak 1513 # SUP 2.40 Upper HE3 LYS+ 20 - QG2 ILE 29 3.90 7 0.10 0.49 + * + + + + + # peak 1668 # SUP 3.18 Upper HE2 LYS+ 20 - QG2 THR 96 4.42 7 0.14 0.62 +* + + + ++ # peak 1670 # SUP 1.32 Upper HE3 LYS+ 20 - HB2 PHE 21 4.45 8 0.13 0.53 ++ * + + + + + # peak 1757 # SUP 3.28 Upper HB3 LYS+ 20 - HN MET 97 4.58 10 0.12 0.37 + + + + + *+++ + # peak 1826 # SUP 3.52 Upper HN GLU- 50 - HG3 GLU- 50 4.34 11 0.10 0.19 + + ++ +++++ + * # peak 1828 # SUP 4.21 Upper HN GLU- 75 - HG3 GLU- 75 4.18 7 0.09 0.30 + + ++ + * + # peak 1853 # SUP 2.02 Upper HB3 LYS+ 60 - QG2 THR 61 4.03 10 0.14 0.46 + +* ++ + +++ + # peak 1919 # SUP 2.82 Upper HA LEU 23 - HB VAL 99 4.46 12 0.13 0.56 + ++ + + + +++++* # peak 1927 # SUP 1.48 Upper HB2 GLU- 75 - HB3 PRO 86 2.52 9 0.09 0.33 + + + + ++ * + + # peak 2048 # SUP 2.00 Upper HB2 LEU 74 - HB2 GLU- 75 4.48 10 0.16 0.49 +* + + + + + +++ # peak 2059 # SUP 1.80 Upper HB3 LEU 67 - HB3 GLU- 75 4.49 12 0.20 0.59 ++ ++ +++ ++ + *+ # peak 2116 # SUP 3.50 Upper HA ASN 15 - HB3 GLU- 18 4.53 7 0.09 0.25 ++++ ++* # peak 2121 # SUP 1.50 Upper HB3 GLU- 18 - HA VAL 94 4.28 11 0.11 0.26 ++ + ++ + ++ +* + # peak 2124 # SUP 2.96 Upper HB3 GLU- 75 - HB3 PRO 86 3.38 8 0.11 0.38 ++++ + * ++ # peak 2159 # SUP 0.75 Upper QD1 ILE 68 - HB3 GLU- 75 4.42 8 0.13 0.67 ++ ++ + * ++ # peak 2170 # SUP 2.85 Upper HB ILE 48 - HB3 GLU- 50 3.54 19 0.21 0.45 + ++++++*+++++++++++ # peak 2340 # SUP 1.09 Upper HG12 ILE 19 - HB THR 95 4.21 7 0.07 0.18 + ++* ++ + # peak 2414 # SUP 3.22 Upper HA LYS+ 60 - HD3 LYS+ 60 3.93 7 0.12 0.47 ++ + + + *+ # peak 2445 # SUP 3.76 Upper HA PRO 52 - HG3 ARG+ 53 4.50 20 0.44 0.63 +++++++++++++*++++++ # peak 2534 # SUP 3.02 Upper HB3 LEU 67 - QD2 LEU 74 3.87 6 0.07 0.30 ++ *+ ++ # peak 2677 # SUP 2.97 Upper QG2 VAL 40 - HG LEU 43 3.94 14 0.18 0.59 ++++++ *+ ++++++ # peak 2682 # SUP 3.22 Upper HA1 GLY 30 - HG3 PRO 31 3.98 20 0.46 0.65 ++++++++++++*+++++++ # peak 2696 # SUP 4.60 Upper HA1 GLY 30 - HG2 PRO 31 3.85 20 0.51 0.59 ++++*+++++++++++++++ # peak 2697 # SUP 5.91 Upper QD2 LEU 23 - HN ILE 29 4.31 14 0.19 0.43 + + + ++ +++*+++++ # peak 2865 # SUP 1.27 Upper HG3 LYS+ 20 - HB2 ASP- 28 5.09 10 0.11 0.29 ++* + ++ + +++ # peak 3328 # SUP 2.00 Upper QD2 LEU 23 - HB VAL 99 5.03 12 0.14 0.37 ++ ++ +++ ++++* # peak 3392 # SUP 1.37 Upper QD2 LEU 23 - HH2 TRP 51 4.76 7 0.06 0.20 + + +++* + # peak 3400 # SUP 4.62 Upper HA VAL 73 - QD2 LEU 74 5.17 10 0.23 0.82 + ++++ * + +++ # peak 3438 # SUP 3.54 Upper HA1 GLY 30 - HG3 LYS+ 32 5.40 6 0.05 0.23 + *+ ++ + # peak 3456 # SUP 1.63 Upper QD2 LEU 67 - QD TYR 83 4.93 7 0.06 0.25 + + ++* ++ # peak 3484 # SUP 0.75 Upper HG LEU 17 - HN GLU- 18 5.00 9 0.10 0.28 + + ++ + ++*+ # peak 3499 # SUP 6.14 Upper HB3 LYS+ 20 - HB ILE 29 4.73 20 0.41 0.70 +++++*++++++++++++++ # peak 3637 # SUP 2.02 Upper HA2 GLY 30 - HB3 PRO 31 5.04 20 0.40 0.78 +++++++++++*++++++++ # peak 3656 # SUP 1.92 Upper HA ILE 100 - HB ILE 101 5.04 6 0.13 0.67 *+ +++ + # peak 3657 # SUP 4.42 Upper QD1 ILE 29 - HN TRP 51 5.10 15 0.20 0.44 +++++++ ++ +*+ +++ # peak 3801 # SUP 2.47 Upper QD1 ILE 29 - HZ3 TRP 51 5.46 6 0.06 0.21 ++ * + ++ # peak 3803 # SUP 1.43 Upper QG2 VAL 87 - HB2 SER 88 3.54 6 0.08 0.36 + ++++ * # peak 3822 # SUP 2.72 Upper QG2 THR 46 - HB2 GLU- 50 4.01 9 0.08 0.30 + *+++++ + + # peak 3846 # SUP 3.63 Upper HE3 LYS+ 20 - QD PHE 21 4.56 6 0.07 0.30 + + + + * + # peak 300 # SUP 3.80 Upper HZ2 TRP 51 - HB3 LYS+ 55 5.36 13 0.15 0.39 + +++++++ ++ *+ + # peak 527 # SUP 0.75 Upper HN MET 97 - HA HIS+ 98 4.56 20 0.38 0.51 +++++++++*++++++++++ # peak 71 # SUP 1.22 Upper HN THR 96 - HB3 MET 97 5.50 18 0.23 0.46 ++ + ++++*++++++++++ # peak 191 # SUP 2.97 Upper HB3 LYS+ 20 - HN THR 96 4.76 20 0.42 0.63 ++++++++++++++*+++++ # peak 212 # SUP 2.51 Upper HN LEU 67 - HB2 LEU 74 4.93 6 0.08 0.50 + + + + * + # peak 275 # SUP 1.59 Upper HG3 ARG+ 53 - HN LYS+ 55 4.20 17 0.24 0.53 +++++++++++ +* ++++ # peak 413 # SUP 1.42 Upper HB3 GLU- 18 - HN VAL 94 4.23 14 0.21 0.43 ++ *++ ++ +++++++ # peak 510 # SUP 2.94 Upper HN LYS+ 32 - HA ALA 33 4.28 20 0.26 0.35 +++*++++++++++++++++ # peak 526 # SUP 1.43 Upper HN HIS+ 14 - HA ASN 15 4.91 7 0.06 0.19 ++ + +++* # peak 642 # SUP 2.09 Upper HB3 PRO 52 - HN GLU- 54 4.50 6 0.06 0.23 + + +* + + # peak 854 # SUP 2.24 Upper HN TYR 83 - HN ARG+ 84 4.06 6 0.06 0.29 ++ + *+ + # peak 876 # SUP 3.10 Upper HN SER 41 - HA ALA 42 4.90 20 0.30 0.41 ++++++++++++++++*+++ # peak 934 # SUP 2.31 Upper HE1 TRP 51 - HN GLY 58 5.31 11 0.14 0.42 + + + * ++++ +++ # peak 1066 # SUP 1.23 Upper HB2 LEU 23 - HE1 TRP 51 5.04 10 0.12 0.56 ++ ++ +++ + +* # peak 1116 # SUP 0.75 Angle PSI ASP- 28 127.00 157.00 15 6.77 11.45 ++ +++++ *+ ++++++ Angle PHI ILE 29 214.00 268.00 18 7.68 10.26 +*+++++++++ +++++++ Angle PSI ARG+ 84 118.00 162.00 6 3.61 8.08 + + * + + + Angle PHI SER 85 256.00 276.00 9 3.70 10.11 + + + + + +* + + 75 violated distance constraints. 4 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 3.78 +/- 0.82 A (2.91..6.04 A) Average heavy atom RMSD to mean : 4.27 +/- 0.78 A (3.37..6.21 A)