==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=15-JUL-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 31-MAR-12 4APB . COMPND 2 MOLECULE: FUMARATE HYDRATASE CLASS II; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR M.BELLINZONI,A.HAOUZ,A.E.MECHALY,P.M.ALZARI . 1842 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 52008.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1322 71.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 20 1.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 80 4.3 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 . 16 0.9 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 . 33 1.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 180 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 919 49.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 48 2.6 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 11 1 0 5 3 4 4 0 0 7 1 1 3 4 4 4 4 0 0 0 0 8 4 4 0 0 0 RESIDUES PER ALPHA HELIX . 4 4 0 0 0 0 0 0 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 . 6 4 0 0 4 4 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 . 12 4 0 0 0 0 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 9 A N 0 0 122 0, 0.0 15,-2.3 0, 0.0 16,-0.3 0.000 360.0 360.0 360.0 137.2 64.9 20.4 2.3 2 10 A Y E -A 15 0A 162 13,-0.3 2,-0.3 14,-0.1 11,-0.1 -0.855 360.0-153.1-129.1 165.0 64.1 16.9 3.4 3 11 A R E -A 14 0A 60 11,-2.7 11,-3.0 -2,-0.3 2,-0.4 -0.934 25.7-109.9-135.2 157.9 64.0 14.8 6.6 4 12 A I E +A 13 0A 85 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.765 36.3 169.2 -92.9 132.7 64.4 11.1 7.3 5 13 A E E -A 12 0A 41 7,-2.3 7,-2.9 -2,-0.4 2,-0.3 -0.831 16.5-150.8-127.3 165.5 61.5 8.9 8.3 6 14 A H E +A 11 0A 104 -2,-0.3 16,-0.3 5,-0.2 2,-0.2 -0.976 17.5 177.8-141.8 160.1 61.5 5.1 8.4 7 15 A D E > -A 10 0A 11 3,-2.1 3,-0.9 -2,-0.3 865,-0.0 -0.731 58.0 -77.4-139.1-172.5 59.2 2.1 8.1 8 16 A T T 3 S+ 0 0 56 1,-0.2 3,-0.1 -2,-0.2 1221,-0.0 0.559 130.0 55.9 -72.6 -5.1 59.9 -1.7 8.3 9 17 A M T 3 S- 0 0 55 1,-0.3 2,-0.3 1219,-0.0 -1,-0.2 0.634 118.9 -95.7 -98.0 -19.8 61.4 -1.5 4.7 10 18 A G E < -A 7 0A 29 -3,-0.9 -3,-2.1 2,-0.0 -1,-0.3 -0.932 59.4 -20.5 141.5-162.7 64.0 1.1 5.6 11 19 A E E -A 6 0A 150 -2,-0.3 2,-0.4 -5,-0.2 -5,-0.2 -0.591 49.7-168.1 -87.2 143.1 64.7 4.9 5.6 12 20 A V E -A 5 0A 11 -7,-2.9 -7,-2.3 -2,-0.2 2,-0.5 -0.999 22.0-128.9-135.4 133.0 62.9 7.3 3.3 13 21 A R E -A 4 0A 50 -2,-0.4 -9,-0.2 -9,-0.2 8,-0.0 -0.702 33.1-174.8 -81.3 122.4 63.6 11.0 2.5 14 22 A V E -A 3 0A 0 -11,-3.0 -11,-2.7 -2,-0.5 8,-0.1 -0.961 37.4 -91.1-118.8 138.9 60.4 13.0 3.1 15 23 A P E > -A 2 0A 57 0, 0.0 3,-1.5 0, 0.0 -13,-0.3 -0.277 42.5-120.6 -50.4 130.8 59.9 16.8 2.2 16 24 A A T 3 S+ 0 0 40 -15,-2.3 -14,-0.1 1,-0.3 -2,-0.0 0.805 108.4 39.1 -43.9 -46.6 60.8 18.7 5.5 17 25 A K T 3 S+ 0 0 190 -16,-0.3 -1,-0.3 -14,-0.0 2,-0.1 0.510 87.4 115.2 -87.8 -9.2 57.4 20.3 6.0 18 26 A A < - 0 0 9 -3,-1.5 68,-0.1 1,-0.1 -4,-0.0 -0.407 56.0-152.0 -64.9 137.6 55.2 17.3 4.9 19 27 A L S S+ 0 0 18 -2,-0.1 91,-0.4 64,-0.1 -1,-0.1 0.615 74.9 85.7 -84.3 -13.1 53.0 15.9 7.7 20 28 A W - 0 0 31 1,-0.1 2,-0.1 90,-0.1 83,-0.1 -0.277 67.4-154.7 -79.2 170.4 53.1 12.5 6.0 21 29 A R > - 0 0 49 81,-0.1 4,-2.0 82,-0.1 5,-0.1 -0.294 41.4 -43.5-127.6-149.3 56.0 10.0 6.7 22 30 A A H > S+ 0 0 0 -16,-0.3 4,-2.1 1,-0.2 -15,-0.1 0.850 126.3 45.3 -54.9 -50.2 57.8 7.1 5.1 23 31 A Q H > S+ 0 0 11 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.878 113.3 49.3 -71.4 -35.3 55.0 4.9 3.7 24 32 A T H > S+ 0 0 0 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.924 111.2 51.1 -65.7 -42.4 53.1 7.9 2.2 25 33 A Q H X S+ 0 0 19 -4,-2.0 4,-1.6 1,-0.2 -2,-0.2 0.893 108.3 50.8 -62.8 -41.8 56.3 9.0 0.5 26 34 A R H X S+ 0 0 38 -4,-2.1 4,-2.0 1,-0.2 -1,-0.2 0.918 110.4 50.7 -58.7 -43.2 57.0 5.5 -1.0 27 35 A A H X S+ 0 0 0 -4,-1.9 4,-2.1 2,-0.2 63,-0.3 0.836 104.2 57.6 -65.4 -32.8 53.4 5.6 -2.3 28 36 A V H < S+ 0 0 48 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.916 114.1 39.4 -61.7 -41.4 54.0 9.0 -3.9 29 37 A E H < S+ 0 0 91 -4,-1.6 -2,-0.2 1,-0.2 -1,-0.2 0.766 116.8 50.0 -79.7 -30.2 57.0 7.5 -5.9 30 38 A N H < S+ 0 0 0 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.793 116.0 35.6 -80.6 -33.0 55.2 4.1 -6.7 31 39 A F < + 0 0 2 -4,-2.1 2,-2.3 -5,-0.2 3,-0.4 -0.082 57.0 146.6-120.6 45.4 51.9 5.4 -8.1 32 40 A P + 0 0 68 0, 0.0 1264,-0.1 0, 0.0 -4,-0.1 -0.440 42.7 118.8 -76.5 82.2 52.3 8.7 -10.2 33 41 A I S S+ 0 0 0 -2,-2.3 1259,-0.2 3,-0.1 1260,-0.1 0.843 76.5 11.0-114.5 -61.3 49.5 7.5 -12.5 34 42 A S S S- 0 0 7 -3,-0.4 3,-0.1 2,-0.2 1255,-0.1 0.674 84.7-132.3 -95.7 -24.0 46.4 9.8 -12.6 35 43 A G S S+ 0 0 69 -4,-0.3 2,-0.4 1,-0.2 54,-0.0 0.555 73.6 106.6 79.2 11.5 47.9 12.8 -10.7 36 44 A R - 0 0 119 3,-0.0 55,-1.9 0, 0.0 56,-0.3 -0.979 50.5-164.4-125.0 136.6 44.8 12.9 -8.5 37 45 A G B -B 90 0B 20 -2,-0.4 53,-0.2 53,-0.3 54,-0.1 -0.191 45.1 -43.7-100.8-166.2 44.5 11.9 -4.9 38 46 A L - 0 0 15 51,-0.5 -1,-0.2 49,-0.2 49,-0.1 -0.305 63.8-114.0 -61.9 147.4 41.5 11.1 -2.6 39 47 A E >> - 0 0 67 -3,-0.1 4,-2.2 1,-0.1 3,-0.8 -0.341 28.1-102.1 -79.4 162.5 38.5 13.6 -2.7 40 48 A R H 3> S+ 0 0 86 1,-0.3 4,-2.3 2,-0.2 5,-0.1 0.868 124.0 52.9 -48.9 -45.8 37.4 15.9 0.2 41 49 A T H 3> S+ 0 0 47 1,-0.2 4,-1.7 2,-0.2 -1,-0.3 0.810 109.8 48.5 -63.2 -33.5 34.6 13.5 1.0 42 50 A Q H <> S+ 0 0 8 -3,-0.8 4,-2.1 2,-0.2 -2,-0.2 0.905 111.7 47.0 -74.3 -43.9 37.0 10.5 1.2 43 51 A I H X S+ 0 0 3 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.873 111.2 54.2 -66.3 -36.4 39.5 12.2 3.5 44 52 A R H X S+ 0 0 135 -4,-2.3 4,-2.9 -5,-0.2 -2,-0.2 0.940 109.1 46.7 -61.0 -49.0 36.6 13.4 5.7 45 53 A A H X S+ 0 0 4 -4,-1.7 4,-2.6 1,-0.2 -2,-0.2 0.880 112.2 51.0 -64.0 -37.1 35.3 9.8 6.1 46 54 A L H X S+ 0 0 4 -4,-2.1 4,-2.4 2,-0.2 -1,-0.2 0.907 113.1 45.4 -65.7 -41.9 38.9 8.5 6.9 47 55 A G H X S+ 0 0 1 -4,-2.3 4,-2.0 2,-0.2 -2,-0.2 0.935 113.5 49.0 -65.3 -47.5 39.3 11.3 9.5 48 56 A L H X S+ 0 0 30 -4,-2.9 4,-2.1 1,-0.2 -2,-0.2 0.920 114.2 46.6 -56.8 -46.9 35.8 10.6 11.0 49 57 A L H X S+ 0 0 2 -4,-2.6 4,-2.5 2,-0.2 -2,-0.2 0.898 109.8 52.4 -66.0 -43.7 36.6 6.8 11.2 50 58 A K H X S+ 0 0 3 -4,-2.4 4,-1.9 1,-0.2 -1,-0.2 0.886 111.8 47.3 -59.5 -41.6 40.1 7.2 12.7 51 59 A G H X S+ 0 0 11 -4,-2.0 4,-2.4 2,-0.2 -1,-0.2 0.898 111.1 50.4 -64.6 -45.5 38.6 9.4 15.5 52 60 A A H X S+ 0 0 0 -4,-2.1 4,-2.2 1,-0.2 -2,-0.2 0.895 110.2 50.8 -62.0 -39.6 35.8 6.9 16.2 53 61 A C H X S+ 0 0 0 -4,-2.5 4,-2.5 2,-0.2 -1,-0.2 0.892 110.7 48.4 -64.8 -41.9 38.3 4.0 16.4 54 62 A A H X S+ 0 0 3 -4,-1.9 4,-2.3 2,-0.2 -2,-0.2 0.898 110.2 52.7 -65.9 -39.3 40.5 6.0 18.9 55 63 A Q H X S+ 0 0 66 -4,-2.4 4,-2.6 2,-0.2 -2,-0.2 0.923 112.0 44.3 -61.2 -45.9 37.4 6.8 21.0 56 64 A V H X S+ 0 0 1 -4,-2.2 4,-2.2 2,-0.2 6,-0.2 0.913 112.1 51.6 -67.1 -43.0 36.4 3.1 21.2 57 65 A N H <>S+ 0 0 0 -4,-2.5 5,-2.7 1,-0.2 6,-1.1 0.882 113.2 47.0 -60.1 -37.3 40.0 2.0 22.0 58 66 A S H ><5S+ 0 0 28 -4,-2.3 3,-1.6 4,-0.2 -2,-0.2 0.930 110.3 51.6 -66.8 -48.3 39.9 4.7 24.8 59 67 A D H 3<5S+ 0 0 88 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.820 110.6 48.9 -58.2 -35.7 36.5 3.5 26.1 60 68 A L T 3<5S- 0 0 52 -4,-2.2 -1,-0.3 -5,-0.1 -2,-0.2 0.392 115.8-116.2 -87.9 3.7 37.7 -0.1 26.2 61 69 A G T < 5S+ 0 0 66 -3,-1.6 -3,-0.2 2,-0.2 -2,-0.1 0.699 84.2 117.6 69.6 23.4 40.9 1.0 28.1 62 70 A L S > - 0 0 57 -2,-0.4 4,-2.4 1,-0.1 3,-0.5 -0.253 30.2-122.1 -53.9 135.2 45.8 5.8 27.1 65 73 A P H 3> S+ 0 0 89 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.845 111.5 55.1 -52.0 -38.3 43.4 8.8 27.3 66 74 A E H 3> S+ 0 0 136 2,-0.2 4,-1.6 1,-0.2 5,-0.1 0.888 112.1 43.6 -61.0 -42.9 46.2 11.3 26.4 67 75 A K H <> S+ 0 0 63 -3,-0.5 4,-2.1 2,-0.2 -1,-0.2 0.909 115.1 48.3 -68.1 -45.6 47.1 9.3 23.2 68 76 A A H X S+ 0 0 0 -4,-2.4 4,-2.9 1,-0.2 -2,-0.2 0.893 110.4 51.7 -62.7 -42.7 43.3 8.9 22.3 69 77 A D H X S+ 0 0 97 -4,-2.7 4,-2.5 -5,-0.2 -1,-0.2 0.877 109.3 50.2 -61.7 -40.8 42.6 12.6 22.8 70 78 A A H X S+ 0 0 17 -4,-1.6 4,-2.5 2,-0.2 -2,-0.2 0.908 113.4 45.7 -65.4 -42.8 45.6 13.5 20.5 71 79 A I H X S+ 0 0 1 -4,-2.1 4,-3.4 2,-0.2 5,-0.2 0.936 113.2 49.6 -63.4 -49.0 44.2 11.1 17.8 72 80 A I H X S+ 0 0 49 -4,-2.9 4,-1.8 2,-0.2 -2,-0.2 0.901 114.0 45.8 -57.2 -45.5 40.6 12.4 18.2 73 81 A A H X S+ 0 0 54 -4,-2.5 4,-1.4 2,-0.2 -2,-0.2 0.938 117.3 43.1 -64.0 -47.7 41.8 16.1 17.9 74 82 A A H X S+ 0 0 1 -4,-2.5 4,-2.0 1,-0.2 -2,-0.2 0.892 113.1 51.8 -65.2 -44.1 44.1 15.4 14.9 75 83 A A H X S+ 0 0 1 -4,-3.4 4,-3.0 1,-0.2 -1,-0.2 0.859 106.9 54.6 -61.0 -37.2 41.4 13.2 13.1 76 84 A A H X S+ 0 0 57 -4,-1.8 4,-2.0 -5,-0.2 -1,-0.2 0.870 107.3 50.1 -64.5 -38.2 38.8 16.0 13.6 77 85 A E H X>S+ 0 0 60 -4,-1.4 5,-2.0 2,-0.2 4,-0.7 0.916 113.1 46.6 -65.1 -43.4 41.3 18.5 11.8 78 86 A I H ><5S+ 0 0 0 -4,-2.0 3,-1.3 1,-0.2 5,-0.3 0.949 113.0 48.3 -62.0 -50.7 41.7 15.9 8.9 79 87 A A H 3<5S+ 0 0 13 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.847 108.7 55.5 -58.7 -35.1 37.8 15.3 8.7 80 88 A D H 3<5S- 0 0 110 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.610 118.6-110.6 -75.5 -14.3 37.3 19.2 8.7 81 89 A G T X<5S+ 0 0 27 -3,-1.3 3,-0.8 -4,-0.7 -3,-0.2 0.531 79.8 126.5 95.8 11.0 39.6 19.6 5.6 82 90 A Q T 3 + 0 0 18 -6,-0.4 3,-2.4 -5,-0.3 -1,-0.2 0.076 69.3 121.9-127.9 26.8 45.1 18.8 5.9 84 92 A D G X S+ 0 0 48 -3,-0.8 3,-1.7 1,-0.3 -2,-0.1 0.840 76.6 62.7 -61.3 -28.2 43.9 17.7 2.4 85 93 A D G 3 S+ 0 0 117 1,-0.3 -1,-0.3 -4,-0.2 -2,-0.1 0.591 93.6 64.9 -69.9 -9.1 47.3 18.9 1.0 86 94 A Q G < S+ 0 0 25 -3,-2.4 -1,-0.3 1,-0.2 -2,-0.2 0.289 87.2 74.4 -96.5 9.5 48.8 16.2 3.3 87 95 A F < + 0 0 11 -3,-1.7 -49,-0.2 1,-0.1 -1,-0.2 -0.699 52.1 150.7-119.0 72.4 47.1 13.3 1.3 88 96 A P + 0 0 52 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 0.472 28.7 121.4 -86.8 -2.8 49.2 13.3 -2.0 89 97 A I - 0 0 1 1,-0.1 -51,-0.5 10,-0.1 -61,-0.1 -0.436 64.4-115.0 -68.9 135.4 48.8 9.6 -2.8 90 98 A D B -B 37 0B 11 -63,-0.3 -53,-0.3 -53,-0.2 3,-0.2 -0.222 15.6-121.8 -59.5 153.0 47.2 8.7 -6.2 91 99 A V S S+ 0 0 7 -55,-1.9 2,-2.2 1,-0.2 -1,-0.1 0.888 107.9 70.3 -59.1 -41.7 43.8 6.9 -6.5 92 100 A F S S+ 0 0 0 -56,-0.3 -1,-0.2 -61,-0.2 -2,-0.1 -0.371 77.2 122.2 -84.0 63.3 45.6 4.2 -8.4 93 101 A Q S S- 0 0 0 -2,-2.2 263,-0.1 1,-0.3 1156,-0.1 -0.321 75.5 -35.8-104.9-171.6 47.5 2.8 -5.4 94 102 A T > - 0 0 1 1,-0.1 3,-2.1 -2,-0.1 -1,-0.3 -0.264 66.9-118.0 -51.0 133.2 47.6 -0.6 -3.8 95 103 A G T 3 S+ 0 0 0 1,-0.3 259,-1.7 257,-0.2 258,-0.1 0.499 108.9 57.9 -59.9 -12.9 44.0 -2.1 -4.1 96 104 A S T 3 S- 0 0 0 256,-0.2 -1,-0.3 257,-0.1 39,-0.2 0.543 109.0-118.1 -88.5 -16.5 43.3 -2.3 -0.4 97 105 A G <> + 0 0 0 -3,-2.1 4,-2.5 38,-0.1 5,-0.2 0.674 66.2 145.7 80.8 19.4 43.9 1.4 0.2 98 106 A T H > + 0 0 0 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.900 69.4 52.7 -51.7 -46.3 46.9 0.4 2.6 99 107 A S H > S+ 0 0 3 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.934 111.1 44.0 -59.8 -48.4 48.8 3.6 1.4 100 108 A S H > S+ 0 0 1 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.844 113.2 53.1 -68.7 -31.8 45.9 6.0 2.1 101 109 A N H X S+ 0 0 0 -4,-2.5 4,-2.1 2,-0.2 -2,-0.2 0.949 112.6 43.3 -64.1 -46.8 45.3 4.2 5.5 102 110 A M H X S+ 0 0 0 -4,-2.9 4,-2.8 1,-0.2 5,-0.2 0.848 108.5 60.5 -67.5 -30.4 49.0 4.7 6.4 103 111 A N H X S+ 0 0 1 -4,-2.3 4,-2.2 -5,-0.2 -1,-0.2 0.928 107.5 44.3 -59.4 -45.5 48.7 8.3 5.1 104 112 A T H X S+ 0 0 0 -4,-1.9 4,-2.3 1,-0.2 -2,-0.2 0.916 114.6 49.1 -64.9 -45.0 46.0 9.0 7.7 105 113 A N H X S+ 0 0 0 -4,-2.1 4,-1.9 2,-0.2 -2,-0.2 0.884 114.0 45.3 -60.2 -45.9 48.0 7.3 10.5 106 114 A E H X S+ 0 0 6 -4,-2.8 4,-2.2 2,-0.2 -2,-0.2 0.907 112.7 49.3 -67.7 -44.1 51.3 9.1 9.6 107 115 A V H X S+ 0 0 0 -4,-2.2 4,-2.4 -5,-0.2 -2,-0.2 0.912 111.3 50.5 -64.6 -40.4 49.6 12.6 9.3 108 116 A I H X S+ 0 0 0 -4,-2.3 4,-2.7 2,-0.2 -1,-0.2 0.914 109.8 50.8 -63.0 -42.8 47.8 12.1 12.7 109 117 A A H X S+ 0 0 0 -4,-1.9 4,-1.9 1,-0.2 10,-0.3 0.904 111.3 48.2 -63.0 -38.7 51.2 11.1 14.4 110 118 A S H X S+ 0 0 13 -4,-2.2 4,-1.0 -91,-0.4 -2,-0.2 0.901 112.4 47.8 -69.3 -39.9 52.8 14.3 12.9 111 119 A I H >X S+ 0 0 18 -4,-2.4 3,-0.9 1,-0.2 4,-0.5 0.950 113.1 48.5 -63.5 -48.1 49.9 16.5 14.1 112 120 A A H ><>S+ 0 0 7 -4,-2.7 5,-2.3 1,-0.2 3,-1.2 0.836 103.6 61.5 -59.1 -37.9 50.0 14.9 17.7 113 121 A A H ><5S+ 0 0 50 -4,-1.9 3,-1.6 1,-0.3 -1,-0.2 0.818 93.4 64.8 -60.2 -30.9 53.9 15.4 17.8 114 122 A K H <<5S+ 0 0 155 -4,-1.0 -1,-0.3 -3,-0.9 -2,-0.2 0.776 105.0 44.8 -65.9 -25.7 53.3 19.2 17.5 115 123 A G T <<5S- 0 0 70 -3,-1.2 -1,-0.3 -4,-0.5 -2,-0.2 0.255 126.6-100.8 -98.4 8.9 51.6 19.1 21.0 116 124 A G T < 5S+ 0 0 63 -3,-1.6 2,-0.5 1,-0.2 -3,-0.2 0.737 80.8 132.0 80.6 23.6 54.3 16.8 22.4 117 125 A V < - 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0 0 32 -5,-2.7 -1,-0.2 -6,-0.1 2,-0.1 -0.669 58.4 -90.4-112.2 164.8 10.2 39.2 -40.1 1809 434 D T > - 0 0 73 -2,-0.2 4,-2.1 1,-0.1 5,-0.2 -0.412 23.8-122.9 -78.7 156.9 12.9 38.1 -42.5 1810 435 D I H > S+ 0 0 12 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.944 114.9 53.4 -59.1 -48.8 16.7 38.5 -42.1 1811 436 D R H > S+ 0 0 94 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.897 109.1 47.3 -51.3 -52.3 16.8 40.5 -45.4 1812 437 D Q H > S+ 0 0 105 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.921 113.4 48.7 -55.9 -50.0 14.0 43.0 -44.3 1813 438 D T H X S+ 0 0 0 -4,-2.1 4,-1.7 2,-0.2 -2,-0.2 0.875 107.5 54.1 -60.7 -45.5 15.8 43.5 -40.9 1814 439 D V H <>S+ 0 0 0 -4,-2.6 5,-1.8 2,-0.2 3,-0.3 0.926 114.0 42.3 -56.2 -47.8 19.2 44.1 -42.5 1815 440 D I H ><5S+ 0 0 63 -4,-1.9 3,-1.8 1,-0.2 5,-0.3 0.935 113.1 53.6 -62.8 -49.2 17.7 46.8 -44.7 1816 441 D D H 3<5S+ 0 0 108 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.695 103.9 55.7 -58.2 -29.3 15.6 48.3 -41.7 1817 442 D R T 3<5S- 0 0 90 -4,-1.7 -1,-0.3 -3,-0.3 -2,-0.2 0.242 116.3-115.0 -91.9 13.8 18.7 48.6 -39.5 1818 443 D G T < 5S+ 0 0 61 -3,-1.8 -3,-0.2 -5,-0.1 -2,-0.1 0.847 70.8 139.9 55.4 43.4 20.4 50.8 -42.3 1819 444 D L < + 0 0 11 -5,-1.8 2,-0.3 -4,-0.1 5,-0.2 0.599 34.4 104.2 -91.4 -11.6 23.2 48.2 -43.0 1820 445 D I + 0 0 66 -5,-0.3 2,-0.3 -6,-0.3 5,-0.2 -0.580 59.6 71.1 -73.4 123.9 23.1 48.7 -46.8 1821 446 D G S S- 0 0 47 3,-1.8 3,-0.4 -2,-0.3 -2,-0.1 -0.927 99.4 -14.8 170.3-143.0 26.2 50.8 -47.8 1822 447 D D S S+ 0 0 120 -2,-0.3 3,-0.2 1,-0.2 -2,-0.1 0.838 134.2 46.0 -59.7 -39.4 30.0 50.6 -48.2 1823 448 D R S S+ 0 0 140 1,-0.2 -1,-0.2 -4,-0.2 2,-0.2 0.717 129.1 12.8 -75.4 -26.7 30.1 47.4 -46.0 1824 449 D L - 0 0 0 -3,-0.4 -3,-1.8 -5,-0.2 -1,-0.2 -0.780 63.6-160.8-160.4 113.3 27.2 45.6 -47.9 1825 450 D S > - 0 0 42 -2,-0.2 4,-2.3 -5,-0.2 5,-0.1 -0.395 37.9-107.9 -86.1 168.5 25.3 46.3 -51.1 1826 451 D I H > S+ 0 0 83 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.898 123.0 50.7 -61.1 -40.9 21.8 44.9 -52.0 1827 452 D E H > S+ 0 0 46 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.899 110.3 50.2 -65.0 -40.2 23.4 42.5 -54.6 1828 453 D D H > S+ 0 0 51 2,-0.2 4,-2.6 1,-0.2 -2,-0.2 0.902 109.8 51.6 -61.0 -45.0 25.9 41.4 -51.9 1829 454 D L H X S+ 0 0 0 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.949 111.8 43.9 -60.4 -52.8 23.1 40.8 -49.4 1830 455 D D H X S+ 0 0 71 -4,-2.3 4,-0.6 1,-0.2 -1,-0.2 0.826 114.3 51.5 -65.0 -31.6 21.0 38.6 -51.8 1831 456 D R H >< S+ 0 0 155 -4,-1.9 3,-0.6 -5,-0.2 -1,-0.2 0.928 113.8 43.4 -68.5 -43.6 24.1 36.7 -52.9 1832 457 D R H 3< S+ 0 0 70 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.810 112.9 52.2 -71.7 -29.9 25.1 35.9 -49.2 1833 458 D L H 3< S+ 0 0 20 -4,-2.3 2,-0.4 -5,-0.2 -1,-0.2 0.533 75.8 118.1 -85.7 -5.3 21.6 35.0 -48.2 1834 459 D D S+ 0 0 7 -2,-0.4 4,-1.1 2,-0.2 -1,-0.2 0.862 89.8 48.1 -63.0 -40.8 20.6 29.2 -49.0 1836 461 D L H >4>S+ 0 0 68 2,-0.2 3,-0.8 1,-0.2 5,-0.6 0.939 114.0 46.9 -67.1 -42.7 21.9 26.8 -51.7 1837 462 D A H >45S+ 0 0 60 1,-0.2 3,-1.2 2,-0.2 -2,-0.2 0.867 107.8 59.3 -62.6 -33.1 25.0 28.9 -52.3 1838 463 D M H 3<5S+ 0 0 5 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.766 96.1 60.5 -66.1 -27.5 25.4 29.0 -48.5 1839 464 D A T <<5S- 0 0 0 -4,-1.1 -1,-0.3 -3,-0.8 -269,-0.2 0.641 95.2-148.2 -75.3 -15.0 25.6 25.2 -48.3 1840 465 D K T < 5 - 0 0 74 -3,-1.2 2,-0.1 -4,-0.5 -3,-0.1 0.888 18.9-167.6 47.9 50.2 28.8 25.4 -50.6 1841 466 D A < - 0 0 24 -5,-0.6 -1,-0.2 1,-0.1 3,-0.1 -0.483 29.5-100.6 -67.8 134.7 28.1 22.1 -52.3 1842 467 D E - 0 0 66 -2,-0.1 2,-0.4 1,-0.1 -1,-0.1 -0.295 39.2-106.9 -56.3 140.4 31.2 20.9 -54.3 1843 468 D Q - 0 0 188 -3,-0.1 2,-0.4 1,-0.0 -1,-0.1 -0.613 35.4-152.1 -73.9 123.2 30.9 21.6 -58.1 1844 469 D L 0 0 97 -2,-0.4 -3,-0.0 -3,-0.1 -1,-0.0 -0.870 360.0 360.0-102.4 135.9 30.3 18.3 -59.9 1845 470 D D 0 0 155 -2,-0.4 -1,-0.0 0, 0.0 0, 0.0 -0.464 360.0 360.0 -69.4 360.0 31.5 17.8 -63.6