==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-APR-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 28-JAN-10 3LL3 . COMPND 2 MOLECULE: GLUCONATE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: LACTOBACILLUS ACIDOPHILUS; . AUTHOR Z.ZHANG,S.K.BURLEY,S.SWAMINATHAN,NEW YORK SGX RESEARCH . 982 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 38080.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 719 73.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 61 6.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 138 14.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 6 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 3 0.3 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 . 70 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 96 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 290 29.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 15 1.5 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 2 0 2 6 1 3 4 6 0 2 0 0 1 1 0 0 0 2 0 0 2 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 4 0 3 0 0 2 0 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 . 9 4 5 3 3 1 5 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 3 2 0 1 3 0 0 0 0 0 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 0 A S 0 0 134 0, 0.0 2,-0.5 0, 0.0 67,-0.1 0.000 360.0 360.0 360.0 -16.7 -1.8 0.6 16.4 2 1 A L - 0 0 117 65,-0.5 67,-1.9 19,-0.0 2,-0.3 -0.818 360.0-139.5 -80.7 131.5 -3.6 2.7 13.8 3 2 A K E -a 69 0A 111 -2,-0.5 19,-0.8 65,-0.2 2,-0.3 -0.733 22.8-178.9-103.5 146.2 -0.9 3.7 11.3 4 3 A Y E -aB 70 21A 26 65,-2.3 67,-2.7 -2,-0.3 68,-0.9 -0.896 17.3-146.1-136.5 162.8 -0.4 7.0 9.6 5 4 A I E -aB 72 20A 1 15,-2.6 15,-3.1 -2,-0.3 2,-0.5 -0.997 11.6-149.7-130.3 134.6 1.9 8.8 7.1 6 5 A I E -aB 73 19A 0 66,-2.3 68,-2.8 -2,-0.4 2,-0.5 -0.904 6.1-160.9-104.7 130.8 2.9 12.4 7.2 7 6 A G E -aB 74 18A 0 11,-2.6 11,-2.5 -2,-0.5 2,-0.4 -0.955 10.7-160.2-108.0 129.3 3.6 14.3 3.9 8 7 A X E -aB 75 17A 0 66,-2.7 68,-2.5 -2,-0.5 2,-0.5 -0.867 10.1-163.0-111.6 144.4 5.6 17.5 4.3 9 8 A D E -aB 76 16A 24 7,-2.4 7,-1.9 -2,-0.4 2,-1.4 -0.911 5.7-162.9-129.3 102.1 5.8 20.3 1.8 10 9 A V E +aB 77 15A 0 66,-3.3 68,-2.8 -2,-0.5 5,-0.2 -0.657 26.1 166.5 -92.9 88.6 8.8 22.6 2.4 11 10 A G - 0 0 13 3,-1.4 2,-0.2 -2,-1.4 -2,-0.0 -0.343 45.3 -86.4 -94.0 173.5 7.9 25.7 0.4 12 11 A T S S+ 0 0 45 1,-0.2 2,-0.9 -2,-0.1 -1,-0.1 -0.569 116.4 11.0 -70.9 148.8 9.3 29.2 0.3 13 12 A T S S+ 0 0 85 -2,-0.2 21,-1.9 22,-0.1 2,-0.3 0.064 134.8 21.4 66.9 -27.8 7.5 31.3 3.0 14 13 A A E - C 0 33A 29 -2,-0.9 -3,-1.4 19,-0.3 2,-0.4 -0.965 58.8-140.1-166.3 151.1 5.9 28.2 4.6 15 14 A T E -BC 10 32A 0 17,-2.1 17,-1.9 -2,-0.3 2,-0.4 -0.893 20.6-159.4-105.5 143.2 5.9 24.4 5.2 16 15 A K E -BC 9 31A 56 -7,-1.9 -7,-2.4 -2,-0.4 2,-0.4 -0.982 2.1-162.9-121.1 137.0 2.7 22.4 5.2 17 16 A G E -BC 8 30A 0 13,-3.2 13,-2.0 -2,-0.4 2,-0.4 -0.945 1.4-165.8-115.7 141.2 2.2 19.0 6.7 18 17 A V E -BC 7 29A 11 -11,-2.5 -11,-2.6 -2,-0.4 2,-0.5 -0.993 11.2-146.7-125.3 130.1 -0.6 16.6 6.0 19 18 A L E -BC 6 28A 0 9,-3.1 8,-3.2 -2,-0.4 9,-1.3 -0.860 20.1-169.9 -94.0 124.5 -1.4 13.6 8.1 20 19 A Y E -BC 5 26A 9 -15,-3.1 -15,-2.6 -2,-0.5 6,-0.2 -0.927 15.5-132.9-116.3 141.7 -2.8 10.7 6.1 21 20 A D E > -B 4 0A 30 4,-2.5 3,-2.3 -2,-0.4 -17,-0.2 -0.288 42.6 -89.4 -80.4 176.7 -4.4 7.5 7.4 22 21 A I T 3 S+ 0 0 59 -19,-0.8 -18,-0.1 1,-0.3 -1,-0.1 0.452 126.8 59.3 -74.7 0.5 -3.3 4.1 6.0 23 22 A N T 3 S- 0 0 126 2,-0.2 -1,-0.3 0, 0.0 3,-0.1 0.343 120.4-105.9-101.4 2.0 -6.0 4.3 3.3 24 23 A G S < S+ 0 0 13 -3,-2.3 2,-0.4 1,-0.3 -2,-0.1 0.466 73.6 141.5 90.3 2.6 -4.5 7.5 1.9 25 24 A K - 0 0 142 1,-0.1 -4,-2.5 2,-0.0 2,-0.3 -0.630 54.5-123.6 -82.6 132.4 -7.2 9.8 3.3 26 25 A A E +C 20 0A 48 -2,-0.4 -6,-0.3 -6,-0.2 3,-0.1 -0.570 33.1 173.1 -72.8 129.3 -6.0 13.2 4.6 27 26 A V E - 0 0 62 -8,-3.2 2,-0.3 1,-0.4 -7,-0.2 0.644 61.7 -6.6-113.7 -20.6 -7.2 13.4 8.2 28 27 A A E -C 19 0A 22 -9,-1.3 -9,-3.1 2,-0.0 -1,-0.4 -0.973 54.5-164.0-163.9 161.5 -5.4 16.7 9.3 29 28 A S E -C 18 0A 80 -2,-0.3 2,-0.3 -11,-0.3 -11,-0.2 -0.983 3.7-175.3-151.2 147.7 -3.0 19.3 8.1 30 29 A V E -C 17 0A 18 -13,-2.0 -13,-3.2 -2,-0.3 2,-0.3 -0.994 6.0-171.6-139.5 141.6 -1.0 22.0 9.8 31 30 A S E -C 16 0A 65 -2,-0.3 2,-0.3 -15,-0.2 -15,-0.2 -0.977 5.0-170.3-135.4 154.0 1.3 24.7 8.3 32 31 A K E -C 15 0A 82 -17,-1.9 -17,-2.1 -2,-0.3 2,-0.1 -0.996 13.7-142.7-142.5 136.9 3.8 27.3 9.6 33 32 A G E -C 14 0A 56 -2,-0.3 -19,-0.3 -19,-0.2 -20,-0.1 -0.409 6.7-160.6 -97.6 169.3 5.5 30.2 7.9 34 33 A Y - 0 0 16 -21,-1.9 2,-0.1 -2,-0.1 -21,-0.0 -0.981 30.1-101.7-143.6 152.2 8.9 31.9 8.0 35 34 A P - 0 0 87 0, 0.0 12,-0.4 0, 0.0 2,-0.3 -0.394 28.5-124.1 -75.3 149.8 10.1 35.3 6.8 36 35 A L - 0 0 58 10,-0.1 2,-0.9 -2,-0.1 10,-0.2 -0.731 21.5-130.3 -85.3 143.3 12.0 35.8 3.6 37 36 A I B +F 45 0B 47 8,-3.9 8,-1.7 -2,-0.3 2,-0.2 -0.840 40.6 157.0 -97.7 102.5 15.3 37.7 4.0 38 37 A Q + 0 0 127 -2,-0.9 6,-0.1 6,-0.2 -1,-0.1 -0.583 7.0 149.9-123.7 69.3 15.4 40.5 1.5 39 38 A T S S+ 0 0 110 -2,-0.2 2,-0.2 2,-0.1 -1,-0.1 0.993 74.4 24.0 -60.7 -59.0 17.8 43.1 2.8 40 39 A K S > S- 0 0 142 -3,-0.1 3,-1.9 1,-0.1 2,-0.1 -0.634 103.8 -79.2-104.6 163.0 18.8 44.2 -0.7 41 40 A V T 3 S+ 0 0 146 1,-0.3 3,-0.1 -2,-0.2 -1,-0.1 -0.366 118.7 20.6 -59.6 132.9 17.0 44.1 -4.0 42 41 A G T 3 S+ 0 0 20 1,-0.3 59,-2.6 -2,-0.1 60,-0.4 0.202 93.8 128.3 89.9 -15.2 17.2 40.6 -5.6 43 42 A Q < + 0 0 24 -3,-1.9 -1,-0.3 57,-0.2 2,-0.2 -0.553 25.8 165.7 -76.5 138.4 18.0 39.1 -2.2 44 43 A A + 0 0 1 -2,-0.3 53,-1.9 53,-0.1 56,-0.4 -0.622 15.2 142.6-156.5 85.8 15.9 36.1 -1.2 45 44 A E E -FG 37 96B 38 -8,-1.7 -8,-3.9 51,-0.2 2,-0.3 -0.831 27.0-159.7-123.7 159.0 17.1 34.0 1.7 46 45 A E E - G 0 95B 0 49,-1.9 49,-3.2 -2,-0.3 -10,-0.1 -0.986 29.9-105.6-138.5 156.4 15.5 32.1 4.6 47 46 A D > - 0 0 42 -12,-0.4 4,-2.2 -2,-0.3 3,-0.4 -0.680 19.8-155.2 -82.5 112.8 16.9 30.9 7.9 48 47 A P H > S+ 0 0 0 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.829 95.1 57.8 -56.8 -33.9 17.3 27.1 7.8 49 48 A K H > S+ 0 0 108 2,-0.2 4,-2.3 1,-0.2 5,-0.1 0.896 107.1 46.9 -62.6 -43.6 17.0 27.0 11.6 50 49 A L H > S+ 0 0 70 -3,-0.4 4,-2.6 2,-0.2 -1,-0.2 0.907 112.4 50.1 -61.6 -44.8 13.6 28.7 11.4 51 50 A I H X S+ 0 0 0 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.940 111.7 47.7 -61.3 -46.0 12.4 26.3 8.7 52 51 A F H X S+ 0 0 0 -4,-2.6 4,-2.1 1,-0.2 -1,-0.2 0.875 110.0 52.9 -64.6 -37.9 13.6 23.3 10.7 53 52 A D H X S+ 0 0 81 -4,-2.3 4,-2.1 2,-0.2 -1,-0.2 0.918 109.0 49.5 -59.8 -45.3 11.8 24.7 13.8 54 53 A A H X S+ 0 0 5 -4,-2.6 4,-3.1 1,-0.2 -2,-0.2 0.931 108.9 55.0 -58.7 -42.1 8.6 25.0 11.8 55 54 A V H X S+ 0 0 0 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.904 109.3 44.4 -58.3 -46.3 9.2 21.4 10.7 56 55 A Q H X S+ 0 0 26 -4,-2.1 4,-2.4 2,-0.2 -1,-0.2 0.892 114.6 50.3 -65.1 -39.6 9.4 20.0 14.2 57 56 A E H X S+ 0 0 100 -4,-2.1 4,-2.6 2,-0.2 -2,-0.2 0.935 110.7 48.2 -65.9 -48.6 6.4 22.1 15.3 58 57 A I H X S+ 0 0 0 -4,-3.1 4,-2.1 2,-0.2 -2,-0.2 0.946 113.1 47.4 -56.4 -51.1 4.2 20.9 12.4 59 58 A I H X S+ 0 0 0 -4,-2.2 4,-2.2 -5,-0.2 -2,-0.2 0.920 112.3 49.8 -61.1 -43.3 5.1 17.2 12.9 60 59 A F H X S+ 0 0 74 -4,-2.4 4,-1.7 1,-0.2 -1,-0.2 0.951 109.3 50.9 -59.5 -49.8 4.4 17.4 16.6 61 60 A D H X S+ 0 0 50 -4,-2.6 4,-0.6 1,-0.2 -1,-0.2 0.877 110.2 50.9 -57.1 -40.7 1.0 19.1 16.2 62 61 A L H >< S+ 0 0 0 -4,-2.1 3,-1.2 1,-0.2 4,-0.3 0.929 109.3 48.8 -62.0 -47.5 -0.0 16.4 13.7 63 62 A T H >< S+ 0 0 11 -4,-2.2 3,-1.0 161,-0.3 5,-0.2 0.768 104.1 61.8 -66.4 -25.2 0.9 13.6 16.0 64 63 A Q H 3< S+ 0 0 124 -4,-1.7 -1,-0.3 1,-0.2 -2,-0.2 0.725 94.7 64.9 -68.4 -21.7 -1.0 15.3 18.9 65 64 A K T << S+ 0 0 115 -3,-1.2 2,-0.3 -4,-0.6 -1,-0.2 0.571 106.3 35.8 -81.5 -10.2 -4.1 14.9 16.8 66 65 A I < - 0 0 39 -3,-1.0 2,-0.6 -4,-0.3 0, 0.0 -0.910 67.1-130.2-139.8 162.0 -4.2 11.1 16.8 67 66 A D S S+ 0 0 159 -2,-0.3 -65,-0.5 2,-0.1 2,-0.3 -0.779 74.4 78.8-111.9 86.9 -3.5 8.1 18.9 68 67 A G S S- 0 0 22 -2,-0.6 2,-0.4 -5,-0.2 -65,-0.2 -0.963 79.5 -70.9-168.6-178.3 -1.5 6.0 16.6 69 68 A K E -a 3 0A 80 -67,-1.9 -65,-2.3 -2,-0.3 2,-0.9 -0.725 28.7-138.3 -95.0 137.0 1.9 5.3 15.0 70 69 A I E -a 4 0A 2 -2,-0.4 157,-0.4 -67,-0.2 -65,-0.2 -0.845 20.5-174.3 -87.5 107.1 3.5 7.4 12.4 71 70 A A E - 0 0 14 -67,-2.7 160,-1.9 -2,-0.9 2,-0.3 0.820 63.3 -5.1 -73.7 -31.2 4.9 4.8 10.0 72 71 A A E -ad 5 231A 0 -68,-0.9 -66,-2.3 158,-0.2 2,-0.5 -0.991 50.2-147.1-162.4 150.1 6.7 7.3 7.8 73 72 A I E -ad 6 232A 0 158,-2.6 160,-2.7 -2,-0.3 2,-0.3 -0.992 26.3-170.0-122.1 120.3 7.4 11.0 7.1 74 73 A S E -ad 7 233A 0 -68,-2.8 -66,-2.7 -2,-0.5 2,-0.4 -0.768 9.7-132.8-115.4 160.9 7.9 11.9 3.5 75 74 A W E +a 8 0A 0 158,-0.5 161,-2.2 -2,-0.3 2,-0.4 -0.917 21.6 178.2-129.4 131.3 9.1 15.1 1.9 76 75 A S E -ad 9 236A 0 -68,-2.5 -66,-3.3 -2,-0.4 2,-0.3 -0.966 28.8-176.5-117.7 140.2 8.2 17.5 -0.9 77 76 A S E -ad 10 237A 0 159,-1.0 161,-2.4 -2,-0.4 162,-0.3 -0.995 31.8-101.5-145.5 144.9 10.5 20.5 -1.2 78 77 A Q - 0 0 4 -68,-2.8 79,-0.2 -2,-0.3 2,-0.2 -0.173 49.2-124.8 -48.9 155.0 11.1 23.8 -3.0 79 78 A X S S+ 0 0 13 1,-0.1 19,-0.5 158,-0.1 -1,-0.1 -0.635 74.4 28.8-108.1 162.7 13.9 23.5 -5.6 80 79 A H S S+ 0 0 18 94,-0.3 -1,-0.1 1,-0.2 2,-0.1 0.486 73.9 147.3 75.8 5.7 17.2 25.2 -6.3 81 80 A S - 0 0 8 -3,-0.2 2,-0.4 16,-0.1 -1,-0.2 -0.417 30.4-157.4 -75.8 153.8 18.0 26.2 -2.7 82 81 A L B +H 96 0B 5 14,-1.1 14,-2.7 73,-0.1 2,-0.4 -0.995 15.0 172.8-140.1 128.9 21.6 26.4 -1.6 83 82 A I E -I 154 0C 0 71,-2.8 71,-2.9 -2,-0.4 2,-0.4 -1.000 18.9-144.4-137.5 134.5 23.1 26.2 1.8 84 83 A G E -I 153 0C 0 -2,-0.4 8,-3.3 10,-0.3 9,-0.9 -0.847 11.0-165.6-103.1 132.4 26.8 26.0 2.9 85 84 A L E -IJ 152 91C 1 67,-2.4 66,-2.7 -2,-0.4 67,-1.5 -0.919 12.5-138.9-110.2 141.9 28.0 24.0 5.9 86 85 A G > - 0 0 0 4,-2.5 3,-2.0 -2,-0.4 64,-0.1 -0.157 41.1 -83.5 -82.9-175.4 31.5 24.3 7.5 87 86 A S T 3 S+ 0 0 94 62,-0.3 63,-0.1 1,-0.3 -1,-0.1 0.753 132.1 54.5 -65.2 -25.1 33.7 21.5 8.8 88 87 A D T 3 S- 0 0 141 2,-0.1 -1,-0.3 3,-0.0 3,-0.1 0.155 120.7-111.7 -88.7 17.8 31.8 21.5 12.1 89 88 A D S < S+ 0 0 82 -3,-2.0 2,-0.2 1,-0.2 -2,-0.2 0.675 72.3 145.0 60.9 18.9 28.6 21.0 10.0 90 89 A E - 0 0 77 1,-0.1 -4,-2.5 2,-0.0 -1,-0.2 -0.570 59.8 -92.2 -89.5 150.4 27.6 24.5 11.1 91 90 A L B +J 85 0C 45 -6,-0.2 -6,-0.2 -2,-0.2 -1,-0.1 -0.414 38.5 175.6 -61.2 129.3 25.6 26.9 8.9 92 91 A L S S+ 0 0 40 -8,-3.3 2,-0.3 1,-0.2 -7,-0.2 0.556 71.0 14.2-103.1 -21.0 27.9 29.2 6.9 93 92 A T S S- 0 0 26 -9,-0.9 -1,-0.2 53,-0.0 2,-0.1 -0.910 79.7-105.8-142.9 166.2 25.0 30.8 4.9 94 93 A N - 0 0 48 -2,-0.3 2,-0.8 -47,-0.1 -10,-0.3 -0.265 59.7 -75.0 -76.8-178.3 21.2 31.1 5.0 95 94 A S E -G 46 0B 0 -49,-3.2 -49,-1.9 -12,-0.1 2,-0.9 -0.760 45.8-149.4 -82.0 112.8 19.2 29.1 2.5 96 95 A I E -GH 45 82B 8 -14,-2.7 -14,-1.1 -2,-0.8 -51,-0.2 -0.756 22.9-145.8 -85.4 104.6 19.6 31.0 -0.8 97 96 A T > - 0 0 1 -53,-1.9 3,-2.0 -2,-0.9 -53,-0.1 -0.123 25.0-100.8 -74.8 168.9 16.3 30.4 -2.5 98 97 A W T 3 S+ 0 0 74 -19,-0.5 -1,-0.1 1,-0.3 -18,-0.1 0.815 120.1 60.9 -53.7 -30.4 15.5 29.9 -6.2 99 98 A A T 3 S+ 0 0 44 -55,-0.1 2,-0.3 2,-0.0 -1,-0.3 0.520 75.8 106.8 -81.6 -5.6 14.3 33.6 -6.2 100 99 A D < - 0 0 6 -3,-2.0 3,-0.3 -56,-0.4 -57,-0.2 -0.579 50.8-166.7 -74.9 129.2 17.6 35.1 -5.2 101 100 A N > + 0 0 59 -59,-2.6 3,-2.4 -2,-0.3 4,-0.2 0.174 48.0 121.2-107.4 23.2 19.2 36.8 -8.2 102 101 A C T 3 S+ 0 0 23 -60,-0.4 3,-0.4 1,-0.3 4,-0.2 0.802 77.3 52.7 -53.1 -31.2 22.7 37.4 -6.9 103 102 A A T 3> S+ 0 0 0 -3,-0.3 4,-2.2 26,-0.3 -1,-0.3 0.250 73.9 111.7 -89.5 10.8 24.1 35.3 -9.8 104 103 A K H <> S+ 0 0 104 -3,-2.4 4,-1.9 1,-0.2 -1,-0.2 0.858 80.1 44.2 -59.9 -37.6 22.4 37.3 -12.5 105 104 A S H > S+ 0 0 72 -3,-0.4 4,-2.7 -4,-0.2 -1,-0.2 0.881 109.9 57.2 -72.0 -37.3 25.6 38.8 -13.9 106 105 A I H > S+ 0 0 35 -4,-0.2 4,-2.5 1,-0.2 -2,-0.2 0.902 108.5 47.2 -57.2 -42.1 27.3 35.4 -13.7 107 106 A V H X S+ 0 0 9 -4,-2.2 4,-2.7 2,-0.2 -1,-0.2 0.930 109.3 51.9 -68.5 -46.6 24.6 34.0 -15.9 108 107 A Q H X S+ 0 0 90 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.936 112.8 45.4 -56.7 -47.4 24.7 36.7 -18.4 109 108 A D H X S+ 0 0 83 -4,-2.7 4,-2.0 2,-0.2 6,-0.3 0.933 112.3 51.1 -61.8 -47.0 28.5 36.3 -18.9 110 109 A A H X>S+ 0 0 1 -4,-2.5 5,-1.9 -5,-0.2 6,-1.3 0.901 109.8 51.7 -52.6 -41.5 28.1 32.5 -19.0 111 110 A K H <5S+ 0 0 88 -4,-2.7 3,-0.5 1,-0.2 -2,-0.2 0.896 108.3 50.9 -65.7 -39.6 25.5 33.1 -21.7 112 111 A N H <5S+ 0 0 111 -4,-2.2 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148.0 -4.4 26.1 -8.8 401 400 A G G > S+ 0 0 54 1,-0.3 3,-1.1 2,-0.2 -142,-0.2 0.697 119.2 61.9 -60.2 -24.7 -6.4 29.1 -7.6 402 401 A F G 3 S+ 0 0 14 -144,-2.5 3,-0.4 1,-0.3 -1,-0.3 0.792 102.7 52.9 -72.3 -26.2 -6.3 30.8 -11.0 403 402 A L G < S+ 0 0 3 -3,-1.5 -1,-0.3 -145,-0.7 -2,-0.2 0.015 76.1 110.5 -95.9 24.9 -8.2 27.9 -12.5 404 403 A K < + 0 0 153 -3,-1.1 -1,-0.2 4,-0.1 -2,-0.1 0.919 62.9 71.5 -64.0 -45.6 -11.0 28.0 -9.8 405 404 A S S > S- 0 0 19 -3,-0.4 4,-2.2 -4,-0.2 5,-0.2 -0.399 78.3-131.4 -81.4 148.1 -13.7 29.2 -12.1 406 405 A D H > S+ 0 0 97 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.809 108.6 60.7 -55.4 -35.6 -15.5 27.2 -14.9 407 406 A F H > S+ 0 0 27 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.959 108.6 40.1 -62.5 -48.8 -14.9 30.1 -17.2 408 407 A V H > S+ 0 0 2 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.912 114.0 54.2 -68.7 -38.7 -11.1 29.9 -16.9 409 408 A R H X S+ 0 0 36 -4,-2.2 4,-2.0 1,-0.2 -1,-0.2 0.946 112.9 43.1 -58.0 -46.6 -11.1 26.1 -17.0 410 409 A Q H X S+ 0 0 56 -4,-2.5 4,-2.8 1,-0.2 53,-0.3 0.868 110.4 55.5 -68.9 -37.9 -13.1 26.2 -20.2 411 410 A L H X S+ 0 0 3 -4,-2.4 4,-2.5 -5,-0.2 5,-0.2 0.906 107.5 50.2 -60.7 -41.3 -11.0 28.9 -21.6 412 411 A C H X S+ 0 0 1 -4,-2.4 4,-3.2 2,-0.2 5,-0.4 0.939 110.4 50.0 -61.2 -47.0 -7.9 26.8 -21.0 413 412 A A H X>S+ 0 0 0 -4,-2.0 4,-1.8 1,-0.2 5,-0.6 0.913 112.6 47.4 -55.0 -46.9 -9.6 23.9 -22.8 414 413 A N H <5S+ 0 0 3 -4,-2.8 -2,-0.2 2,-0.2 -1,-0.2 0.851 117.6 40.5 -65.7 -38.2 -10.4 26.2 -25.7 415 414 A I H <5S+ 0 0 9 -4,-2.5 -2,-0.2 -5,-0.2 -3,-0.2 0.921 122.0 39.5 -76.8 -48.8 -6.9 27.6 -26.0 416 415 A F H <5S- 0 0 6 -4,-3.2 -2,-0.2 -5,-0.2 -3,-0.2 0.772 96.2-145.2 -69.2 -25.7 -5.0 24.4 -25.4 417 416 A N T <5 + 0 0 54 -4,-1.8 -3,-0.2 -5,-0.4 -4,-0.1 0.877 66.0 99.6 57.0 37.4 -7.5 22.5 -27.5 418 417 A V S + 0 0 71 1,-0.2 4,-1.7 2,-0.1 -1,-0.2 -0.373 56.0 152.8 -84.2 59.2 -2.3 19.5 -2.5 428 427 A S H > + 0 0 5 -2,-1.9 4,-2.4 1,-0.2 -1,-0.2 0.791 61.3 60.6 -60.5 -31.8 -0.7 17.2 -5.1 429 428 A G H > S+ 0 0 4 -3,-0.3 4,-2.0 2,-0.2 -1,-0.2 0.932 108.3 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117.6 9.9 73.4 -16.4 956 463 B P H > S+ 0 0 105 0, 0.0 4,-1.4 0, 0.0 -1,-0.1 0.819 93.5 54.6 -61.6 -33.4 13.5 72.4 -17.1 957 464 B K H > S+ 0 0 173 2,-0.2 4,-1.6 1,-0.2 3,-0.3 0.967 116.0 35.1 -61.1 -58.6 13.4 69.5 -14.7 958 465 B E H > S+ 0 0 55 1,-0.2 4,-2.6 2,-0.2 5,-0.3 0.846 112.6 60.5 -66.7 -37.0 10.3 67.8 -16.2 959 466 B A H X S+ 0 0 6 -4,-2.9 4,-1.8 1,-0.2 -1,-0.2 0.863 104.9 50.7 -57.2 -34.9 11.3 68.8 -19.7 960 467 B A H X S+ 0 0 57 -4,-1.4 4,-1.8 -3,-0.3 -2,-0.2 0.915 108.0 52.1 -67.4 -46.0 14.5 66.8 -19.1 961 468 B T H X S+ 0 0 61 -4,-1.6 4,-1.6 1,-0.2 3,-0.3 0.938 113.7 42.9 -52.2 -52.7 12.5 63.8 -18.0 962 469 B Y H X S+ 0 0 2 -4,-2.6 4,-2.3 1,-0.2 -1,-0.2 0.788 108.3 59.0 -69.1 -29.9 10.4 63.9 -21.1 963 470 B Q H < S+ 0 0 132 -4,-1.8 -1,-0.2 -5,-0.3 -2,-0.2 0.853 110.3 43.5 -67.0 -34.2 13.4 64.6 -23.3 964 471 B K H < S+ 0 0 178 -4,-1.8 4,-0.4 -3,-0.3 -2,-0.2 0.817 116.1 48.9 -76.3 -31.5 14.8 61.3 -22.1 965 472 B L H >X S+ 0 0 4 -4,-1.6 4,-2.2 1,-0.2 3,-0.8 0.801 93.8 71.9 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33.1 -61.3 -37.1 8.9 48.3 -32.9 976 483 B L H >< S+ 0 0 0 -4,-1.9 3,-2.4 1,-0.2 4,-0.4 0.497 87.7 100.8 -99.0 -6.4 5.1 48.0 -33.6 977 484 B A T 3< S+ 0 0 48 -4,-1.0 3,-0.5 -3,-0.3 -1,-0.2 0.825 88.4 42.2 -55.0 -33.8 4.8 50.1 -36.8 978 485 B A T 3 S+ 0 0 100 -4,-0.4 -1,-0.3 -3,-0.2 3,-0.1 0.326 101.7 72.1 -96.5 10.5 4.7 47.0 -39.1 979 486 B S S X S+ 0 0 13 -3,-2.4 3,-0.6 1,-0.1 -1,-0.2 0.477 71.8 82.0-103.5 -2.5 2.4 44.9 -36.9 980 487 B Y G > S+ 0 0 3 -3,-0.5 3,-1.6 -4,-0.4 4,-0.2 0.777 77.3 66.7 -79.8 -26.3 -1.0 46.6 -37.3 981 488 B G G > S+ 0 0 52 1,-0.3 3,-0.9 -3,-0.1 -1,-0.2 0.724 91.9 68.2 -67.8 -16.7 -2.1 45.1 -40.6 982 489 B K G < S+ 0 0 105 -3,-0.6 -1,-0.3 1,-0.2 -2,-0.2 0.659 86.0 66.4 -77.4 -18.0 -2.2 41.8 -38.7 983 490 B F G < 0 0 1 -3,-1.6 -1,-0.2 1,-0.2 -2,-0.1 0.425 360.0 360.0 -85.8 -3.9 -5.3 42.8 -36.5 984 491 B S < 0 0 138 -3,-0.9 -1,-0.2 -4,-0.2 -2,-0.1 0.687 360.0 360.0 -32.7 360.0 -7.7 43.0 -39.4