==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 26-SEP-00 1FXJ . COMPND 2 MOLECULE: UDP-N-ACETYLGLUCOSAMINE PYROPHOSPHORYLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR K.BROWN,F.POMPEO,S.DIXON,D.MENGIN-LECREULX,C.CAMBILLAU, . 651 2 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 30863.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 487 74.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 117 18.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 54 8.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 76 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 85 13.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 125 19.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 0 0 0 4 0 6 0 0 2 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 11 4 4 2 2 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 2 2 1 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 0 0 2 0 0 0 2 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 3 A N 0 0 150 0, 0.0 3,-0.1 0, 0.0 116,-0.0 0.000 360.0 360.0 360.0 151.3 109.9 24.3 181.8 2 4 A N - 0 0 108 1,-0.1 94,-0.1 93,-0.0 93,-0.1 -0.215 360.0 -90.8 -67.1 153.4 109.8 20.5 181.7 3 5 A A - 0 0 62 91,-0.1 93,-1.7 92,-0.1 2,-0.3 -0.205 53.2-176.9 -56.5 152.0 108.7 18.3 178.8 4 6 A M E -a 96 0A 2 41,-0.4 43,-3.7 91,-0.2 44,-0.3 -0.983 20.7-156.2-158.5 146.8 105.0 17.5 178.9 5 7 A S E -a 97 0A 0 91,-2.4 93,-2.1 -2,-0.3 2,-0.4 -0.746 17.4-135.6-116.0 167.9 102.3 15.6 177.1 6 8 A V E -ab 98 49A 0 42,-2.6 44,-3.3 -2,-0.3 2,-0.5 -0.967 4.4-154.9-130.0 142.2 98.6 16.2 176.9 7 9 A V E -ab 99 50A 0 91,-2.7 93,-2.9 -2,-0.4 2,-0.7 -0.969 10.9-161.1-114.4 126.3 95.6 13.9 177.2 8 10 A I E -ab 100 51A 0 42,-3.4 44,-2.6 -2,-0.5 2,-0.7 -0.942 9.3-148.3-112.3 114.2 92.4 15.1 175.5 9 11 A L E +ab 101 52A 11 91,-2.9 93,-2.4 -2,-0.7 94,-0.4 -0.719 37.5 147.5 -87.0 113.5 89.3 13.3 176.8 10 12 A A E + b 0 53A 11 42,-2.6 44,-0.8 -2,-0.7 14,-0.2 -0.192 31.1 119.6-135.0 37.5 86.7 13.1 174.0 11 13 A A + 0 0 13 42,-0.3 44,-0.3 43,-0.1 42,-0.1 0.590 39.3 108.5 -86.0 -15.3 85.1 9.7 175.1 12 14 A G S S- 0 0 47 42,-0.1 42,-0.3 1,-0.1 11,-0.1 -0.146 70.6-126.7 -62.0 159.5 81.5 10.7 175.8 13 15 A K - 0 0 141 41,-0.1 10,-0.3 9,-0.1 -1,-0.1 0.777 25.9-142.7 -79.3 -28.2 78.6 9.7 173.5 14 16 A G > + 0 0 16 8,-0.1 3,-1.6 2,-0.1 5,-0.4 0.860 38.5 160.8 66.5 36.7 77.3 13.3 173.0 15 17 A T G > + 0 0 89 1,-0.3 3,-1.9 2,-0.2 4,-0.1 0.889 65.2 58.5 -57.9 -42.3 73.7 12.0 173.0 16 18 A R G 3 S+ 0 0 136 1,-0.3 211,-0.6 209,-0.2 -1,-0.3 0.418 91.1 71.1 -73.6 5.0 72.1 15.4 173.8 17 19 A M G < S- 0 0 2 -3,-1.6 -1,-0.3 209,-0.2 -2,-0.2 0.622 88.9-151.0 -89.1 -16.8 73.7 16.9 170.6 18 20 A Y < + 0 0 191 -3,-1.9 2,-0.3 -4,-0.3 -3,-0.1 0.910 50.6 128.5 43.1 54.8 71.2 14.8 168.6 19 21 A S - 0 0 41 -5,-0.4 -1,-0.2 2,-0.1 4,-0.1 -0.933 69.1-140.0-139.5 157.7 73.7 14.6 165.8 20 22 A D S S+ 0 0 158 -2,-0.3 -1,-0.1 -3,-0.1 -2,-0.1 0.479 87.5 85.3 -92.1 -6.3 75.5 12.2 163.5 21 23 A L S S- 0 0 76 -4,-0.1 5,-0.1 1,-0.1 -2,-0.1 -0.862 97.2-102.2 -98.0 127.1 78.6 14.3 163.9 22 24 A P >> - 0 0 25 0, 0.0 3,-2.5 0, 0.0 4,-0.7 -0.173 33.9-120.4 -46.5 127.9 80.8 13.4 166.9 23 25 A K G >4 S+ 0 0 20 -10,-0.3 3,-1.6 1,-0.3 10,-0.3 0.829 108.4 55.1 -42.0 -46.1 80.1 16.1 169.6 24 26 A V G 34 S+ 0 0 10 1,-0.3 10,-2.6 -14,-0.2 11,-0.4 0.606 100.6 60.4 -72.8 -7.6 83.7 17.3 169.8 25 27 A L G <4 S+ 0 0 13 -3,-2.5 -1,-0.3 7,-0.2 -2,-0.2 0.637 77.3 112.4 -89.2 -14.4 83.9 18.0 166.1 26 28 A H S << S- 0 0 16 -3,-1.6 7,-2.4 -4,-0.7 2,-0.2 -0.304 73.4-113.7 -59.9 138.7 81.0 20.5 166.4 27 29 A T E -I 32 0B 81 5,-0.3 2,-0.5 6,-0.1 5,-0.3 -0.457 26.0-166.6 -84.4 149.0 82.4 23.9 165.6 28 30 A L E > S-I 31 0B 0 3,-3.0 3,-1.5 -2,-0.2 203,-0.0 -0.989 89.1 -13.1-127.7 118.8 82.9 27.0 167.8 29 31 A A T 3 S- 0 0 8 -2,-0.5 -1,-0.1 1,-0.2 3,-0.1 0.894 132.9 -51.7 54.1 41.3 83.7 30.0 165.6 30 32 A G T 3 S+ 0 0 55 1,-0.1 2,-0.4 249,-0.1 -1,-0.2 0.320 121.9 95.4 81.7 -8.9 84.3 27.7 162.6 31 33 A K E < S-I 28 0B 84 -3,-1.5 -3,-3.0 231,-0.0 -1,-0.1 -0.950 82.4-105.5-119.8 135.5 86.8 25.4 164.3 32 34 A A E > -I 27 0B 17 -2,-0.4 4,-1.9 -5,-0.3 -5,-0.3 -0.226 30.6-120.0 -53.4 141.8 85.9 22.0 165.9 33 35 A M H > S+ 0 0 0 -7,-2.4 4,-1.9 -10,-0.3 3,-0.3 0.922 115.0 49.5 -48.4 -48.9 85.9 22.2 169.7 34 36 A V H > S+ 0 0 0 -10,-2.6 4,-3.6 1,-0.3 -1,-0.2 0.866 105.5 57.5 -64.1 -33.5 88.5 19.5 170.0 35 37 A Q H > S+ 0 0 32 -11,-0.4 4,-2.7 2,-0.2 -1,-0.3 0.880 103.9 53.3 -64.7 -37.9 90.7 21.4 167.4 36 38 A H H X S+ 0 0 29 -4,-1.9 4,-2.0 -3,-0.3 -1,-0.2 0.950 113.0 43.6 -58.8 -46.9 90.6 24.4 169.7 37 39 A V H X S+ 0 0 0 -4,-1.9 4,-2.6 1,-0.2 -2,-0.2 0.937 112.6 52.3 -66.3 -41.9 91.9 22.2 172.6 38 40 A I H X S+ 0 0 0 -4,-3.6 4,-2.4 1,-0.2 -1,-0.2 0.896 109.6 49.8 -62.0 -38.8 94.4 20.5 170.3 39 41 A D H X S+ 0 0 49 -4,-2.7 4,-2.2 2,-0.2 -1,-0.2 0.882 109.7 49.8 -68.3 -36.3 95.8 24.0 169.2 40 42 A A H X S+ 0 0 11 -4,-2.0 4,-1.3 2,-0.2 -2,-0.2 0.929 110.5 51.5 -66.5 -40.3 96.1 25.1 172.8 41 43 A A H X>S+ 0 0 0 -4,-2.6 5,-2.0 1,-0.2 4,-1.1 0.932 111.6 46.5 -59.2 -47.9 97.9 21.8 173.7 42 44 A N H ><5S+ 0 0 81 -4,-2.4 3,-0.6 1,-0.2 -1,-0.2 0.904 109.0 54.8 -62.5 -40.3 100.4 22.4 170.8 43 45 A E H 3<5S+ 0 0 149 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.765 106.5 53.0 -63.2 -26.7 100.9 26.0 171.8 44 46 A L H 3<5S- 0 0 11 -4,-1.3 -1,-0.3 -3,-0.5 -2,-0.2 0.730 121.3-109.1 -81.3 -23.1 101.8 24.8 175.2 45 47 A G T <<5 - 0 0 47 -4,-1.1 -41,-0.4 -3,-0.6 -3,-0.2 0.574 43.7-174.9 106.9 12.5 104.4 22.5 173.8 46 48 A A < - 0 0 13 -5,-2.0 -41,-0.3 1,-0.2 -1,-0.2 -0.119 18.1-152.8 -42.0 125.4 102.8 19.1 174.4 47 49 A A S S+ 0 0 57 -43,-3.7 2,-0.3 1,-0.2 -42,-0.2 0.894 83.8 10.5 -70.7 -37.8 105.4 16.4 173.3 48 50 A H - 0 0 108 -44,-0.3 -42,-2.6 -7,-0.0 2,-0.5 -0.957 66.0-151.0-136.6 157.3 102.5 14.2 172.6 49 51 A V E -b 6 0A 6 19,-0.4 21,-2.2 -2,-0.3 2,-0.5 -0.944 14.4-161.4-131.6 108.5 98.7 14.7 172.4 50 52 A H E -bc 7 70A 3 -44,-3.3 -42,-3.4 -2,-0.5 2,-0.6 -0.790 3.4-158.9 -92.0 130.3 96.7 11.6 173.3 51 53 A L E -bc 8 71A 0 19,-2.3 21,-2.9 -2,-0.5 2,-0.7 -0.935 2.2-160.0-113.6 116.8 93.2 11.7 172.1 52 54 A V E +bc 9 72A 0 -44,-2.6 -42,-2.6 -2,-0.6 2,-0.3 -0.836 18.0 178.0-101.8 118.8 90.8 9.4 174.0 53 55 A Y E -bc 10 73A 19 19,-1.8 21,-2.1 -2,-0.7 -42,-0.3 -0.876 27.7-161.7-124.4 150.3 87.6 8.6 172.1 54 56 A G S S- 0 0 14 -44,-0.8 3,-0.2 1,-0.4 20,-0.2 0.537 73.7 -20.7 -90.7-118.3 84.5 6.4 172.5 55 57 A H S S+ 0 0 166 -44,-0.3 -1,-0.4 1,-0.2 5,-0.0 -0.199 107.9 67.1 -88.2-175.7 82.8 5.9 169.2 56 58 A G > + 0 0 15 -3,-0.1 4,-2.8 3,-0.1 5,-0.2 0.683 55.7 151.2 83.2 19.5 83.1 7.9 165.9 57 59 A G H > + 0 0 6 -3,-0.2 4,-3.1 1,-0.2 5,-0.2 0.883 69.0 46.9 -48.6 -50.4 86.7 6.8 165.5 58 60 A D H > S+ 0 0 127 2,-0.2 4,-3.0 1,-0.2 5,-0.2 0.951 112.9 47.1 -60.5 -53.1 86.7 7.0 161.7 59 61 A L H > S+ 0 0 71 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.904 115.9 47.5 -55.8 -43.0 85.0 10.4 161.5 60 62 A L H X S+ 0 0 3 -4,-2.8 4,-2.9 2,-0.2 -2,-0.2 0.944 113.3 45.5 -63.8 -50.4 87.4 11.7 164.1 61 63 A K H < S+ 0 0 82 -4,-3.1 4,-0.2 -5,-0.2 -2,-0.2 0.903 115.2 49.5 -59.1 -41.3 90.5 10.3 162.4 62 64 A Q H >< S+ 0 0 132 -4,-3.0 3,-0.8 -5,-0.2 -2,-0.2 0.942 115.5 42.6 -61.4 -50.7 89.2 11.6 159.1 63 65 A A H 3< S+ 0 0 53 -4,-2.8 3,-0.3 1,-0.2 -2,-0.2 0.812 120.7 39.8 -69.7 -33.3 88.5 15.1 160.6 64 66 A L T >< S+ 0 0 5 -4,-2.9 3,-2.3 -5,-0.2 -1,-0.2 0.175 76.3 121.7-105.5 20.1 91.8 15.4 162.5 65 67 A K T < + 0 0 156 -3,-0.8 -1,-0.2 1,-0.3 -2,-0.1 0.750 67.1 63.3 -52.5 -29.3 94.0 13.8 159.9 66 68 A D T 3 S+ 0 0 141 -3,-0.3 2,-0.3 -4,-0.1 -1,-0.3 0.392 93.8 77.3 -81.0 6.5 96.2 16.9 159.7 67 69 A D S < S- 0 0 33 -3,-2.3 2,-1.2 2,-0.0 -3,-0.0 -0.844 81.7-126.1-114.2 151.5 97.3 16.5 163.4 68 70 A N + 0 0 169 -2,-0.3 -19,-0.4 2,-0.0 2,-0.3 -0.702 49.3 161.0 -99.3 84.8 99.8 14.1 164.9 69 71 A L - 0 0 22 -2,-1.2 2,-0.9 -5,-0.2 -19,-0.2 -0.796 43.5-130.7-109.4 146.6 97.7 12.5 167.5 70 72 A N E -c 50 0A 45 -21,-2.2 -19,-2.3 -2,-0.3 2,-0.5 -0.841 31.4-140.5 -95.7 105.3 98.0 9.2 169.5 71 73 A W E -c 51 0A 59 -2,-0.9 2,-0.6 -21,-0.2 -19,-0.2 -0.541 19.9-172.9 -74.2 119.0 94.7 7.6 169.2 72 74 A V E -c 52 0A 6 -21,-2.9 -19,-1.8 -2,-0.5 2,-0.2 -0.925 10.3-151.2-116.8 111.0 93.5 6.0 172.4 73 75 A L E -c 53 0A 90 -2,-0.6 2,-0.6 -21,-0.2 -19,-0.2 -0.561 5.6-159.8 -82.1 140.7 90.3 3.9 172.2 74 76 A Q - 0 0 7 -21,-2.1 9,-0.1 -2,-0.2 -2,-0.0 -0.921 9.6-161.3-119.0 96.9 88.1 3.5 175.3 75 77 A A S S+ 0 0 76 -2,-0.6 2,-0.3 2,-0.1 -1,-0.1 0.831 70.2 24.4 -48.8 -44.3 86.1 0.4 174.5 76 78 A E S S- 0 0 128 -3,-0.1 2,-1.9 3,-0.1 3,-0.0 -0.885 87.6-104.5-126.0 159.1 83.3 1.1 177.0 77 79 A Q + 0 0 92 -2,-0.3 3,-0.1 1,-0.2 -2,-0.1 -0.466 59.8 143.5 -83.2 72.6 82.0 4.2 178.7 78 80 A L > - 0 0 65 -2,-1.9 4,-0.6 1,-0.3 116,-0.5 0.104 60.0-100.6 -98.5 21.2 83.5 3.6 182.1 79 81 A G H > - 0 0 25 1,-0.2 4,-2.9 2,-0.1 -1,-0.3 -0.009 45.0 -59.8 87.7 167.5 84.3 7.3 183.0 80 82 A T H > S+ 0 0 47 2,-0.2 4,-3.4 1,-0.2 5,-0.2 0.817 128.8 54.1 -57.4 -40.0 87.3 9.6 183.0 81 83 A G H > S+ 0 0 0 113,-0.9 4,-1.8 2,-0.2 -1,-0.2 0.952 112.6 43.7 -62.3 -49.1 89.4 7.6 185.5 82 84 A H H X S+ 0 0 28 -4,-0.6 4,-1.4 112,-0.5 -2,-0.2 0.943 113.8 52.4 -61.1 -44.7 89.0 4.5 183.3 83 85 A A H >X S+ 0 0 1 -4,-2.9 4,-1.0 1,-0.2 3,-0.7 0.939 107.1 51.4 -58.3 -47.2 89.7 6.7 180.2 84 86 A M H >X S+ 0 0 1 -4,-3.4 4,-2.4 1,-0.2 3,-0.6 0.879 103.8 59.8 -58.7 -33.8 92.9 8.0 181.7 85 87 A Q H 3< S+ 0 0 38 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.863 99.5 56.4 -62.1 -35.0 94.0 4.4 182.4 86 88 A Q H << S+ 0 0 69 -4,-1.4 -1,-0.2 -3,-0.7 -2,-0.2 0.798 113.8 39.5 -66.8 -27.7 93.8 3.6 178.7 87 89 A A H X< S+ 0 0 0 -4,-1.0 3,-2.8 -3,-0.6 4,-0.3 0.797 94.0 85.2 -89.7 -30.4 96.2 6.5 178.0 88 90 A A G >< S+ 0 0 10 -4,-2.4 3,-2.2 1,-0.3 -2,-0.1 0.758 77.3 66.2 -40.8 -44.0 98.5 5.9 181.0 89 91 A P G 3 S+ 0 0 102 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.724 102.2 52.0 -55.1 -21.2 100.7 3.3 179.2 90 92 A F G < S+ 0 0 107 -3,-2.8 2,-0.2 -4,-0.1 -2,-0.2 0.495 84.2 107.4 -94.6 -5.9 101.8 6.1 176.9 91 93 A F < - 0 0 6 -3,-2.2 2,-0.2 -4,-0.3 6,-0.1 -0.520 66.6-133.3 -74.7 138.1 102.9 8.6 179.6 92 94 A A - 0 0 36 -2,-0.2 83,-0.2 4,-0.1 -87,-0.1 -0.564 9.6-134.2 -83.2 155.7 106.6 9.1 180.0 93 95 A D S S+ 0 0 88 82,-0.2 83,-0.6 -2,-0.2 84,-0.2 0.645 104.5 55.8 -82.9 -14.1 107.9 9.0 183.6 94 96 A D S S+ 0 0 140 81,-0.1 -1,-0.2 80,-0.1 2,-0.1 0.806 99.3 70.1 -82.7 -36.8 109.9 12.2 182.8 95 97 A E S S- 0 0 9 1,-0.1 80,-2.9 -93,-0.1 2,-0.3 -0.362 78.8-116.6 -86.8 163.4 107.1 14.4 181.6 96 98 A D E -aD 4 174A 10 -93,-1.7 -91,-2.4 78,-0.3 2,-0.5 -0.641 26.8-141.3 -88.9 152.8 104.1 16.1 183.2 97 99 A I E -aD 5 173A 2 76,-3.0 76,-1.8 -2,-0.3 2,-0.4 -0.989 14.0-166.5-122.7 119.1 100.7 15.0 181.9 98 100 A L E -aD 6 172A 2 -93,-2.1 -91,-2.7 -2,-0.5 2,-0.5 -0.883 9.0-150.9-103.7 134.8 98.1 17.6 181.5 99 101 A M E +aD 7 171A 1 72,-2.6 72,-0.8 -2,-0.4 2,-0.3 -0.950 21.7 165.9-117.4 130.2 94.5 16.5 181.1 100 102 A L E -a 8 0A 0 -93,-2.9 -91,-2.9 -2,-0.5 2,-0.4 -0.785 30.1-115.7-130.0 170.9 92.0 18.5 179.1 101 103 A Y E > -a 9 0A 40 -2,-0.3 3,-1.4 -93,-0.2 -91,-0.2 -0.923 8.4-141.5-119.0 138.7 88.5 17.9 177.6 102 104 A G T 3 S+ 0 0 0 -93,-2.4 -65,-0.2 -2,-0.4 -92,-0.1 0.639 104.4 51.8 -69.4 -16.3 87.6 18.0 174.0 103 105 A D T 3 S+ 0 0 26 -94,-0.4 121,-1.9 1,-0.2 -1,-0.3 0.052 88.7 76.9-110.7 26.8 84.3 19.7 174.9 104 106 A V X + 0 0 12 -3,-1.4 3,-1.0 119,-0.2 -3,-0.2 -0.681 61.6 168.2-127.8 71.8 85.7 22.6 177.0 105 107 A P T 3 + 0 0 4 0, 0.0 -1,-0.1 0, 0.0 115,-0.1 0.717 59.3 59.5 -60.8 -30.3 86.9 24.6 173.9 106 108 A L T 3 + 0 0 13 113,-0.4 114,-0.1 116,-0.4 115,-0.1 0.418 64.4 133.3 -89.1 6.1 87.7 28.0 175.4 107 109 A I < - 0 0 8 -3,-1.0 2,-0.2 115,-0.1 114,-0.1 -0.337 53.6-132.0 -56.3 126.0 90.4 27.0 177.9 108 110 A S > - 0 0 20 1,-0.1 4,-2.3 -2,-0.1 5,-0.2 -0.566 11.4-133.8 -90.9 149.5 93.2 29.4 177.4 109 111 A V H > S+ 0 0 48 -2,-0.2 4,-1.9 1,-0.2 5,-0.2 0.880 107.7 58.7 -59.4 -41.1 97.0 28.9 176.9 110 112 A E H > S+ 0 0 100 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.927 108.8 43.7 -55.5 -50.5 97.7 31.6 179.4 111 113 A T H > S+ 0 0 0 1,-0.2 4,-2.1 2,-0.2 3,-0.2 0.920 111.7 52.3 -63.7 -45.9 95.7 29.8 182.2 112 114 A L H X S+ 0 0 2 -4,-2.3 4,-1.3 1,-0.2 -1,-0.2 0.819 106.2 56.4 -62.6 -26.8 97.2 26.4 181.4 113 115 A Q H X S+ 0 0 51 -4,-1.9 4,-1.5 2,-0.2 -1,-0.2 0.901 108.0 45.8 -72.8 -37.4 100.6 28.0 181.6 114 116 A R H X S+ 0 0 63 -4,-1.5 4,-2.3 2,-0.2 -2,-0.2 0.837 109.7 55.2 -72.0 -31.5 99.9 29.2 185.2 115 117 A L H < S+ 0 0 0 -4,-2.1 4,-0.4 1,-0.2 -1,-0.2 0.841 109.0 48.7 -66.8 -32.3 98.5 25.8 186.1 116 118 A R H < S+ 0 0 24 -4,-1.3 3,-0.4 -5,-0.2 -2,-0.2 0.814 110.8 50.0 -76.4 -31.5 101.8 24.4 184.9 117 119 A D H < S+ 0 0 110 -4,-1.5 -2,-0.2 1,-0.2 -1,-0.2 0.843 108.2 52.9 -75.6 -33.8 103.7 27.0 187.0 118 120 A A S < S+ 0 0 31 -4,-2.3 -1,-0.2 -5,-0.1 93,-0.2 0.530 78.4 112.2 -80.7 -6.2 101.7 26.2 190.1 119 121 A K - 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0 0 10 -3,-0.9 2,-0.3 115,-0.1 114,-0.1 -0.270 51.5-133.1 -56.8 128.2 91.8 52.2 110.2 436 110 B S > - 0 0 19 1,-0.1 4,-2.4 -68,-0.0 5,-0.2 -0.609 10.8-135.1 -91.6 147.6 94.0 49.2 110.3 437 111 B V H > S+ 0 0 29 -2,-0.3 4,-2.3 1,-0.2 5,-0.2 0.884 106.9 59.3 -61.0 -39.8 97.8 49.0 110.5 438 112 B E H > S+ 0 0 101 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.926 108.9 43.4 -57.0 -46.0 97.8 46.4 107.7 439 113 B T H > S+ 0 0 0 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.932 112.0 52.3 -66.8 -45.6 96.1 48.7 105.3 440 114 B L H X S+ 0 0 1 -4,-2.4 4,-1.3 1,-0.2 -1,-0.2 0.830 106.8 55.6 -61.3 -29.7 98.3 51.7 106.3 441 115 B Q H X S+ 0 0 52 -4,-2.3 4,-1.7 2,-0.2 -1,-0.2 0.898 108.0 46.2 -71.0 -39.3 101.3 49.5 105.6 442 116 B R H X S+ 0 0 62 -4,-1.6 4,-2.0 2,-0.2 -2,-0.2 0.835 109.9 54.7 -70.6 -31.4 100.2 48.8 102.1 443 117 B L H < S+ 0 0 0 -4,-2.1 4,-0.3 1,-0.2 -1,-0.2 0.828 110.0 47.8 -67.4 -31.9 99.4 52.5 101.5 444 118 B R H >< S+ 0 0 24 -4,-1.3 3,-0.5 -5,-0.2 -2,-0.2 0.823 111.0 50.5 -77.4 -32.6 103.0 53.1 102.6 445 119 B D H 3< S+ 0 0 108 -4,-1.7 -2,-0.2 1,-0.2 -1,-0.2 0.814 108.5 52.6 -74.6 -30.4 104.3 50.4 100.2 446 120 B A T 3< S+ 0 0 30 -4,-2.0 93,-0.2 -5,-0.1 -1,-0.2 0.474 79.9 110.2 -86.5 -0.6 102.4 51.8 97.3 447 121 B K < - 0 0 34 -3,-0.5 6,-0.1 -4,-0.3 3,-0.1 -0.654 59.2-147.7 -78.5 124.1 103.7 55.4 97.6 448 122 B P > - 0 0 16 0, 0.0 3,-1.9 0, 0.0 5,-0.1 -0.330 35.1 -67.1 -85.2 167.5 106.1 56.2 94.6 449 123 B Q T 3 S- 0 0 178 1,-0.3 88,-0.4 -2,-0.1 3,-0.1 -0.273 119.4 -9.4 -56.5 134.4 109.1 58.5 94.6 450 124 B G T 3 S+ 0 0 14 1,-0.2 -1,-0.3 86,-0.1 86,-0.1 0.552 123.3 107.5 52.8 5.5 108.2 62.1 95.1 451 125 B G < - 0 0 0 -3,-1.9 51,-0.5 85,-0.1 2,-0.4 0.069 69.3-105.3 -94.6-156.0 104.6 60.8 94.6 452 126 B I E -Cd 501 538E 0 85,-1.7 87,-1.9 49,-0.1 2,-0.6 -0.999 8.2-144.0-142.7 137.6 101.6 60.2 96.8 453 127 B G E -Cd 500 539E 0 47,-2.7 47,-2.0 -2,-0.4 2,-0.4 -0.894 27.5-168.9 -98.2 122.5 100.0 57.1 98.3 454 128 B L E -Cd 499 540E 0 85,-3.4 87,-3.4 -2,-0.6 2,-0.5 -0.970 14.3-146.0-121.7 132.0 96.2 57.7 98.3 455 129 B L E + d 0 541E 0 43,-2.2 41,-1.9 -2,-0.4 42,-0.5 -0.825 30.8 165.3 -96.6 124.8 93.6 55.5 100.1 456 130 B T E -C 495 0E 0 85,-3.8 2,-0.3 -2,-0.5 39,-0.2 -0.952 20.9-155.4-140.9 158.6 90.3 55.2 98.2 457 131 B V E -C 494 0E 10 37,-1.8 37,-3.5 -2,-0.3 2,-0.7 -0.984 19.5-125.9-138.1 150.6 87.2 53.2 98.2 458 132 B K E -C 493 0E 108 -2,-0.3 2,-0.4 35,-0.2 35,-0.2 -0.819 31.4-171.1 -94.0 110.6 84.5 52.2 95.7 459 133 B L - 0 0 21 33,-2.2 -2,-0.0 -2,-0.7 0, 0.0 -0.876 29.7-138.4-109.6 139.3 81.0 53.1 97.1 460 134 B D S S+ 0 0 153 -2,-0.4 -1,-0.1 1,-0.3 32,-0.0 0.370 105.2 33.8 -70.7 7.5 77.7 52.1 95.5 461 135 B D + 0 0 97 31,-0.2 -1,-0.3 2,-0.0 31,-0.1 -0.505 64.9 179.0-164.3 82.1 76.5 55.6 96.4 462 136 B P > + 0 0 0 0, 0.0 3,-2.6 0, 0.0 19,-0.1 0.553 33.9 140.1 -64.6 -10.2 79.2 58.3 96.2 463 137 B T T 3 S+ 0 0 79 1,-0.3 3,-0.1 27,-0.0 27,-0.0 -0.097 72.0 15.1 -43.1 115.9 76.8 61.0 97.2 464 138 B G T 3 S+ 0 0 53 1,-0.3 17,-0.3 0, 0.0 -1,-0.3 -0.024 105.1 103.0 108.8 -28.1 78.5 63.4 99.5 465 139 B Y S < S- 0 0 103 -3,-2.6 -1,-0.3 15,-0.1 2,-0.2 -0.506 77.9-101.8 -93.6 154.6 82.1 62.3 98.9 466 140 B G - 0 0 6 29,-0.3 29,-1.7 14,-0.2 2,-0.3 -0.521 43.3-128.7 -70.6 138.2 84.9 63.9 96.9 467 141 B R E -EF 479 494E 0 12,-3.3 12,-2.2 -2,-0.2 2,-1.0 -0.695 12.5-117.0 -95.2 143.2 85.3 62.1 93.6 468 142 B I E -E 478 0E 3 25,-2.2 2,-0.5 -2,-0.3 10,-0.2 -0.672 29.6-146.5 -79.0 102.7 88.6 60.7 92.3 469 143 B T E -E 477 0E 34 8,-3.0 7,-4.0 -2,-1.0 8,-1.3 -0.596 23.9-175.8 -71.7 118.1 89.3 62.6 89.1 470 144 B R E -E 475 0E 105 -2,-0.5 2,-0.3 5,-0.2 5,-0.2 -0.872 20.1-170.0-120.4 154.9 91.0 60.3 86.6 471 145 B E E > S-E 474 0E 102 3,-2.0 3,-0.6 -2,-0.3 -2,-0.0 -0.842 81.0 -15.7-146.0 103.3 92.5 60.8 83.1 472 146 B N T 3 S- 0 0 169 -2,-0.3 3,-0.1 1,-0.2 -2,-0.0 0.756 130.0 -51.8 73.4 29.3 93.6 57.8 81.1 473 147 B G T 3 S+ 0 0 61 1,-0.3 2,-0.3 0, 0.0 -1,-0.2 0.437 115.8 116.1 88.4 1.0 93.5 55.6 84.2 474 148 B K E < S-E 471 0E 84 -3,-0.6 -3,-2.0 65,-0.0 2,-0.4 -0.711 71.7-108.5-102.1 153.2 95.7 58.0 86.2 475 149 B V E +E 470 0E 4 63,-0.5 -5,-0.2 -2,-0.3 63,-0.2 -0.693 40.7 165.2 -84.4 131.0 94.7 60.0 89.3 476 150 B T E - 0 0 19 -7,-4.0 2,-0.3 -2,-0.4 56,-0.2 0.689 52.4 -51.3-115.8 -32.1 94.3 63.8 88.6 477 151 B G E -E 469 0E 8 -8,-1.3 -8,-3.0 51,-0.1 2,-0.4 -0.984 50.7 -87.2 175.3-172.1 92.5 65.3 91.5 478 152 B I E -E 468 0E 21 -2,-0.3 2,-0.6 47,-0.3 -10,-0.2 -0.993 23.7-160.7-130.1 127.2 89.5 65.3 93.8 479 153 B V E -E 467 0E 14 -12,-2.2 -12,-3.3 -2,-0.4 5,-0.1 -0.934 20.2-135.5-110.9 112.8 86.2 67.0 93.1 480 154 B E > - 0 0 59 -2,-0.6 3,-2.2 -14,-0.3 4,-0.5 -0.332 27.3-110.2 -61.5 149.4 84.1 67.5 96.2 481 155 B H G > S+ 0 0 36 -17,-0.3 3,-1.7 1,-0.3 -1,-0.1 0.892 119.2 52.2 -47.9 -49.5 80.4 66.6 95.7 482 156 B K G 3 S+ 0 0 167 1,-0.3 -1,-0.3 -18,-0.2 -2,-0.1 0.523 114.4 44.7 -68.4 -5.2 79.2 70.2 95.8 483 157 B D G < S+ 0 0 62 -3,-2.2 2,-0.3 2,-0.1 -1,-0.3 0.283 97.0 99.6-116.1 3.0 81.8 71.0 93.1 484 158 B A < - 0 0 8 -3,-1.7 2,-0.3 -4,-0.5 -4,-0.0 -0.690 66.8-137.2 -93.7 145.0 81.0 67.9 91.1 485 159 B T > - 0 0 67 -2,-0.3 4,-4.6 1,-0.1 5,-0.2 -0.776 33.3-100.3-101.2 146.7 78.7 68.1 88.0 486 160 B D T 4 S+ 0 0 130 -2,-0.3 -1,-0.1 1,-0.2 -2,-0.0 0.768 124.4 52.0 -30.4 -45.3 76.0 65.5 87.4 487 161 B E T >4 S+ 0 0 160 1,-0.2 3,-1.0 2,-0.2 -1,-0.2 0.996 120.7 29.9 -61.3 -62.9 78.4 63.8 85.0 488 162 B Q G >4 S+ 0 0 59 1,-0.3 3,-2.3 -3,-0.2 -2,-0.2 0.863 103.5 83.6 -65.1 -32.0 81.3 63.6 87.3 489 163 B R G 3< S+ 0 0 76 -4,-4.6 -1,-0.3 1,-0.3 -3,-0.2 0.349 88.4 53.6 -56.0 8.6 78.9 63.3 90.3 490 164 B Q G < + 0 0 109 -3,-1.0 2,-0.3 -5,-0.2 -1,-0.3 0.160 68.3 124.4-132.4 23.2 78.6 59.6 89.6 491 165 B I < - 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0 0 15 -3,-0.8 2,-0.3 -104,-0.1 9,-0.1 -0.623 41.6-163.5 -88.9 151.1 97.1 76.1 98.3 514 188 B T - 0 0 81 -2,-0.2 9,-0.6 9,-0.1 12,-0.1 -0.855 27.1-138.2-131.1 166.0 94.4 78.7 97.6 515 189 B N + 0 0 67 -2,-0.3 2,-3.2 7,-0.1 5,-0.5 0.239 58.2 128.9-103.8 10.2 90.8 79.7 98.8 516 190 B N + 0 0 159 4,-0.1 2,-0.3 3,-0.1 -1,-0.1 -0.257 53.7 81.3 -69.5 66.9 89.4 80.4 95.3 517 191 B N S > S- 0 0 43 -2,-3.2 3,-1.6 4,-0.0 -2,-0.0 -0.874 95.5 -51.5-153.6-176.1 86.3 78.2 95.8 518 192 B A T 3 S+ 0 0 58 1,-0.3 -3,-0.0 -2,-0.3 -2,-0.0 0.778 130.4 3.7 -30.0 -56.3 82.7 77.7 97.0 519 193 B Q T 3 S- 0 0 163 2,-0.1 -1,-0.3 0, 0.0 -3,-0.1 0.008 99.3-109.0-134.7 41.2 83.6 78.7 100.6 520 194 B G < + 0 0 32 -3,-1.6 2,-0.3 -5,-0.5 -4,-0.1 0.664 67.1 135.5 47.1 33.7 87.2 79.9 100.7 521 195 B E - 0 0 84 -6,-0.1 2,-0.6 -7,-0.0 -1,-0.1 -0.733 62.7-105.3-103.4 160.0 88.8 77.1 102.6 522 196 B Y - 0 0 56 -116,-1.0 -113,-1.2 -2,-0.3 2,-0.7 -0.742 34.9-137.8 -85.5 119.9 92.2 75.6 101.6 523 197 B Y > - 0 0 45 -9,-0.6 3,-1.6 -2,-0.6 4,-0.4 -0.694 14.1-164.7 -83.1 116.0 91.5 72.2 100.1 524 198 B I G > S+ 0 0 16 -2,-0.7 3,-1.1 1,-0.3 4,-0.2 0.834 90.1 69.8 -65.8 -27.9 94.0 69.5 101.2 525 199 B T G > S+ 0 0 9 1,-0.2 3,-1.1 2,-0.2 4,-0.4 0.664 82.9 74.2 -63.3 -14.7 92.6 67.5 98.3 526 200 B D G X> S+ 0 0 50 -3,-1.6 4,-1.8 1,-0.2 3,-1.6 0.900 74.9 75.1 -66.1 -40.3 94.3 70.0 95.9 527 201 B I H <> S+ 0 0 0 -3,-1.1 4,-1.5 -4,-0.4 -1,-0.2 0.699 86.1 68.4 -47.8 -18.2 97.7 68.6 96.6 528 202 B I H <> S+ 0 0 1 -3,-1.1 4,-1.0 -4,-0.2 -1,-0.3 0.943 106.6 34.8 -67.6 -47.0 96.7 65.7 94.4 529 203 B A H X> S+ 0 0 34 -3,-1.6 4,-3.4 -4,-0.4 3,-0.9 0.951 113.6 58.7 -70.3 -50.6 96.6 67.8 91.2 530 204 B L H 3X S+ 0 0 26 -4,-1.8 4,-1.2 1,-0.3 -1,-0.2 0.842 110.7 44.5 -46.0 -38.1 99.5 70.0 92.3 531 205 B A H 3<>S+ 0 0 1 -4,-1.5 5,-2.4 -5,-0.3 -1,-0.3 0.733 111.3 52.2 -81.0 -25.9 101.5 66.8 92.4 532 206 B Y H X<5S+ 0 0 64 -4,-1.0 3,-2.3 -3,-0.9 -2,-0.2 0.940 108.5 51.2 -72.4 -47.8 100.1 65.5 89.1 533 207 B Q H 3<5S+ 0 0 158 -4,-3.4 -2,-0.2 1,-0.3 -1,-0.2 0.847 102.0 59.5 -55.3 -38.9 101.1 68.8 87.4 534 208 B E T 3<5S- 0 0 61 -4,-1.2 -1,-0.3 -5,-0.3 -2,-0.2 0.433 121.9-114.0 -71.7 4.0 104.6 68.4 88.8 535 209 B G T < 5S+ 0 0 68 -3,-2.3 2,-0.3 1,-0.3 -3,-0.2 0.731 71.3 141.2 70.7 21.9 104.6 65.2 86.9 536 210 B R < - 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