==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-JUL-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 12-FEB-10 3LS2 . COMPND 2 MOLECULE: S-FORMYLGLUTATHIONE HYDROLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOALTEROMONAS HALOPLANKTIS; . AUTHOR V.ALTERIO,G.DE SIMONE . 1112 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 40689.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 783 70.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 112 10.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 112 10.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.4 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 . 11 1.0 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 . 71 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 130 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 292 26.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 34 3.1 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 1 12 4 0 4 0 8 4 0 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 8 0 4 4 0 8 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 . 10 0 4 0 0 0 4 0 4 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 . 0 0 0 0 0 0 0 0 4 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 2 A L 0 0 86 0, 0.0 2,-0.5 0, 0.0 18,-0.2 0.000 360.0 360.0 360.0 124.2 36.6 121.6 -6.3 2 3 A E E -A 18 0A 127 16,-2.8 16,-2.0 0, 0.0 2,-0.4 -0.972 360.0-139.7-127.2 123.3 35.3 125.0 -7.5 3 4 A N E +A 17 0A 72 -2,-0.5 14,-0.3 14,-0.2 3,-0.1 -0.638 23.4 173.4 -77.7 125.5 33.2 127.4 -5.5 4 5 A I E + 0 0 77 12,-2.7 2,-0.3 -2,-0.4 13,-0.2 0.587 62.0 16.4-110.5 -13.7 30.6 129.0 -7.7 5 6 A S E -A 16 0A 35 11,-1.3 11,-1.8 2,-0.0 2,-0.3 -0.986 55.5-175.4-158.4 149.1 28.5 131.0 -5.2 6 7 A S E +A 15 0A 60 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.975 10.0 163.9-150.9 132.0 28.7 132.3 -1.7 7 8 A V E -A 14 0A 12 7,-2.5 7,-3.3 -2,-0.3 2,-0.3 -0.996 32.5-120.3-149.1 148.0 26.2 134.1 0.5 8 9 A K E +A 13 0A 34 525,-0.4 527,-0.3 -2,-0.3 2,-0.3 -0.715 34.3 168.2 -91.2 139.6 25.9 134.9 4.2 9 10 A V E > -A 12 0A 0 3,-1.9 3,-1.9 -2,-0.3 531,-0.1 -0.932 63.6 -11.8-155.0 127.2 22.8 133.7 6.1 10 11 A S T 3 S- 0 0 22 529,-0.4 3,-0.1 -2,-0.3 530,-0.1 0.866 124.6 -57.3 51.4 42.1 22.0 133.5 9.8 11 12 A G T 3 S+ 0 0 29 1,-0.3 -1,-0.3 24,-0.1 26,-0.2 0.206 126.0 83.6 79.5 -19.1 25.6 134.3 10.7 12 13 A G E < S-A 9 0A 0 -3,-1.9 -3,-1.9 24,-0.2 2,-0.4 -0.206 80.4-101.5-100.6-163.8 26.9 131.3 8.8 13 14 A W E -AB 8 34A 93 21,-2.4 21,-2.4 -5,-0.2 2,-0.5 -0.985 15.9-157.8-132.0 135.6 27.7 130.9 5.1 14 15 A H E +AB 7 33A 8 -7,-3.3 -7,-2.5 -2,-0.4 2,-0.4 -0.931 24.7 172.7-107.5 126.1 25.9 129.2 2.3 15 16 A K E -AB 6 32A 54 17,-2.4 17,-2.9 -2,-0.5 2,-0.4 -0.994 22.4-149.7-140.1 144.0 28.1 128.1 -0.6 16 17 A Q E -AB 5 31A 20 -11,-1.8 -12,-2.7 -2,-0.4 -11,-1.3 -0.887 19.3-179.1-111.1 141.9 27.7 126.1 -3.8 17 18 A Y E -AB 3 30A 25 13,-2.9 13,-2.4 -2,-0.4 2,-0.3 -0.921 14.3-156.2-136.4 161.4 30.5 124.1 -5.4 18 19 A T E +AB 2 29A 31 -16,-2.0 -16,-2.8 -2,-0.3 2,-0.3 -0.904 18.8 165.2-130.9 158.7 31.0 122.0 -8.5 19 20 A H E - B 0 28A 14 9,-1.3 9,-2.6 -2,-0.3 2,-1.0 -0.969 46.5 -92.2-167.0 162.4 33.6 119.2 -9.0 20 21 A S E - B 0 27A 102 -2,-0.3 2,-0.3 7,-0.2 7,-0.2 -0.771 46.3-151.4 -86.3 104.3 34.4 116.3 -11.3 21 22 A A E > - B 0 26A 5 5,-2.4 5,-1.1 -2,-1.0 4,-0.4 -0.622 12.2-161.2 -81.1 133.5 32.7 113.4 -9.6 22 23 A V T > 5S+ 0 0 120 -2,-0.3 3,-0.6 3,-0.2 -1,-0.2 0.931 88.8 52.5 -77.2 -48.1 34.3 110.0 -10.2 23 24 A S T 3 5S+ 0 0 10 1,-0.3 -1,-0.1 97,-0.1 97,-0.1 0.872 120.6 32.6 -56.7 -42.1 31.3 107.9 -9.1 24 25 A T T 3 5S- 0 0 0 2,-0.2 -1,-0.3 92,-0.1 -2,-0.2 0.444 98.8-135.6 -96.5 -1.9 28.9 109.7 -11.5 25 26 A H T < 5S+ 0 0 131 -3,-0.6 2,-0.3 -4,-0.4 -3,-0.2 0.897 73.4 79.2 49.1 47.3 31.5 110.4 -14.2 26 27 A C E - 0 0 4 0, 0.0 3,-1.7 0, 0.0 2,-0.1 -0.198 41.8 -72.9 -68.0 166.6 27.2 127.6 10.9 36 37 A P T 3 S+ 0 0 66 0, 0.0 -24,-0.2 0, 0.0 3,-0.1 -0.389 120.3 25.5 -62.0 131.8 28.8 130.6 12.5 37 38 A G T 3 S+ 0 0 50 1,-0.3 2,-0.2 -26,-0.2 -25,-0.1 0.222 80.0 143.0 101.4 -15.7 32.1 129.8 14.2 38 39 A A < + 0 0 24 -3,-1.7 -1,-0.3 3,-0.1 2,-0.3 -0.416 23.6 138.0 -63.2 128.9 33.0 126.8 12.0 39 40 A S B > -J 42 0B 42 3,-2.2 3,-1.7 96,-0.3 95,-0.0 -0.968 69.2 -88.1-162.1 170.6 36.8 126.7 11.3 40 41 A E T 3 S+ 0 0 142 1,-0.3 3,-0.3 -2,-0.3 -1,-0.1 0.838 132.1 42.6 -54.8 -35.1 39.9 124.5 11.1 41 42 A S T 3 S+ 0 0 119 1,-0.2 -1,-0.3 -3,-0.0 2,-0.1 0.443 123.9 38.8 -91.5 -1.8 40.3 125.0 14.8 42 43 A N B < S-J 39 0B 86 -3,-1.7 -3,-2.2 2,-0.0 -1,-0.2 -0.558 78.5-177.9-149.2 76.7 36.6 124.6 15.5 43 44 A K - 0 0 97 -3,-0.3 93,-0.3 -5,-0.2 -3,-0.1 -0.441 9.7-150.5 -80.6 151.5 35.1 121.8 13.3 44 45 A V E -d 136 0A 11 91,-1.9 93,-1.8 -2,-0.1 31,-0.1 -0.893 18.0-103.5-126.2 153.0 31.4 120.9 13.3 45 46 A P E - 0 0 23 0, 0.0 31,-2.4 0, 0.0 2,-0.4 -0.175 38.6-128.1 -65.5 163.0 29.2 117.8 12.7 46 47 A V E -de 140 76A 3 93,-2.3 95,-2.1 29,-0.2 2,-0.6 -0.938 14.2-160.1-125.2 141.7 27.3 117.4 9.4 47 48 A L E -de 141 77A 1 29,-2.8 31,-2.0 -2,-0.4 2,-0.4 -0.968 18.6-149.0-113.5 117.3 23.7 116.7 8.4 48 49 A Y E -de 142 78A 1 93,-2.7 95,-2.7 -2,-0.6 2,-0.5 -0.732 9.5-158.2 -87.7 135.7 23.4 115.4 4.9 49 50 A W E -d 143 0A 0 29,-2.8 2,-0.5 -2,-0.4 95,-0.3 -0.958 1.5-160.0-119.4 118.1 20.1 116.4 3.2 50 51 A L E -d 144 0A 0 93,-2.5 95,-2.0 -2,-0.5 98,-0.2 -0.838 13.6-147.1 -99.2 124.7 18.9 114.3 0.2 51 52 A S - 0 0 0 -2,-0.5 100,-0.1 29,-0.4 3,-0.1 -0.384 11.0-119.0 -88.1 166.7 16.3 116.0 -2.1 52 53 A G > - 0 0 2 1,-0.2 3,-1.6 95,-0.2 -1,-0.1 -0.082 53.1 -35.5 -92.0-168.1 13.4 114.5 -4.0 53 54 A L T 3 S+ 0 0 18 1,-0.2 -1,-0.2 48,-0.1 48,-0.2 -0.165 124.0 4.9 -53.3 138.2 12.4 114.3 -7.7 54 55 A T T 3 S+ 0 0 90 46,-2.4 -1,-0.2 41,-0.3 47,-0.1 0.237 104.0 120.5 71.3 -9.9 13.2 117.2 -10.0 55 56 A C < - 0 0 10 -3,-1.6 27,-0.5 45,-0.4 -1,-0.2 -0.291 40.4-172.2 -82.0 166.8 15.1 119.0 -7.2 56 57 A T - 0 0 25 25,-0.2 4,-0.4 -3,-0.1 -4,-0.1 -0.401 53.6 -73.6-129.5-152.0 18.8 120.1 -7.0 57 58 A D S > S+ 0 0 0 -2,-0.2 4,-1.3 1,-0.1 3,-0.2 0.781 121.2 66.6 -83.0 -27.5 20.6 121.5 -4.0 58 59 A E H > S+ 0 0 63 1,-0.2 4,-2.9 2,-0.2 5,-0.4 0.810 84.1 67.7 -65.5 -37.8 18.9 124.9 -4.2 59 60 A N H > S+ 0 0 40 1,-0.2 4,-2.9 2,-0.2 5,-0.4 0.942 108.1 38.2 -50.2 -56.3 15.3 123.9 -3.3 60 61 A F H > S+ 0 0 1 -4,-0.4 4,-2.2 1,-0.2 5,-0.5 0.903 116.9 50.1 -62.5 -46.2 16.1 123.0 0.3 61 62 A M H < S+ 0 0 2 -4,-1.3 4,-0.3 1,-0.2 -1,-0.2 0.870 120.5 36.2 -63.0 -36.4 18.6 125.8 0.9 62 63 A Q H < S+ 0 0 54 -4,-2.9 -2,-0.2 -5,-0.1 -1,-0.2 0.831 130.6 26.0 -86.3 -34.2 16.2 128.4 -0.4 63 64 A K H < S+ 0 0 68 -4,-2.9 -3,-0.2 -5,-0.4 200,-0.2 0.646 106.0 67.4-108.5 -17.4 12.9 127.1 0.9 64 65 A A S < S- 0 0 0 -4,-2.2 202,-0.2 -5,-0.4 -3,-0.1 0.812 78.7-147.7 -75.7 -29.8 13.5 124.9 3.9 65 66 A G + 0 0 37 -5,-0.5 4,-0.3 -4,-0.3 3,-0.1 0.937 46.2 144.0 62.5 46.9 14.6 127.8 6.2 66 67 A A > + 0 0 1 -6,-0.3 4,-2.1 -5,-0.1 5,-0.2 0.606 43.3 84.8 -93.4 -12.3 17.0 125.5 8.1 67 68 A F H > S+ 0 0 8 -6,-0.2 4,-2.8 1,-0.2 5,-0.3 0.875 80.7 57.6 -62.0 -42.2 19.7 128.1 8.7 68 69 A K H > S+ 0 0 59 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.956 116.7 33.9 -54.1 -56.1 18.4 129.8 11.9 69 70 A K H > S+ 0 0 32 -4,-0.3 4,-2.4 2,-0.2 -1,-0.2 0.853 118.1 52.9 -69.5 -36.0 18.3 126.6 13.9 70 71 A A H X>S+ 0 0 0 -4,-2.1 5,-2.9 2,-0.2 4,-1.0 0.896 111.0 47.0 -66.5 -40.2 21.3 125.0 12.3 71 72 A A H <5S+ 0 0 15 -4,-2.8 3,-0.3 -5,-0.2 -1,-0.2 0.891 112.5 51.5 -66.7 -39.1 23.4 128.0 13.0 72 73 A E H <5S+ 0 0 130 -4,-1.7 -2,-0.2 -5,-0.3 -1,-0.2 0.887 115.5 40.0 -64.5 -41.2 22.1 128.0 16.6 73 74 A L H <5S- 0 0 35 -4,-2.4 -1,-0.2 2,-0.1 -2,-0.2 0.517 112.1-115.8 -88.1 -5.8 23.0 124.3 17.1 74 75 A G T <5 + 0 0 23 -4,-1.0 2,-0.5 -3,-0.3 -3,-0.2 0.908 61.1 152.7 73.0 43.0 26.3 124.5 15.3 75 76 A I < - 0 0 0 -5,-2.9 2,-0.3 -8,-0.1 -1,-0.2 -0.910 36.2-147.7-113.0 130.8 25.3 122.1 12.5 76 77 A A E - e 0 46A 0 -31,-2.4 -29,-2.8 -2,-0.5 2,-0.5 -0.723 15.5-150.7 -91.4 143.1 26.7 122.1 9.0 77 78 A I E -Ce 33 47A 0 -44,-2.0 -44,-2.7 -2,-0.3 2,-0.5 -0.965 9.9-168.2-121.8 129.4 24.4 121.1 6.2 78 79 A V E -Ce 32 48A 0 -31,-2.0 -29,-2.8 -2,-0.5 -46,-0.2 -0.966 3.7-175.4-116.3 123.1 25.4 119.4 2.9 79 80 A A E -C 31 0A 0 -48,-2.5 -48,-1.8 -2,-0.5 -29,-0.1 -0.877 8.1-170.0-121.6 99.3 22.9 119.2 0.1 80 81 A P - 0 0 0 0, 0.0 -29,-0.4 0, 0.0 -50,-0.2 -0.211 31.2 -91.2 -78.3 174.8 24.0 117.2 -3.0 81 82 A D - 0 0 5 -52,-0.4 -30,-0.2 -31,-0.1 -25,-0.2 -0.116 31.1-118.0 -75.2-178.4 22.2 117.0 -6.3 82 83 A T S S- 0 0 0 -27,-0.5 20,-2.1 1,-0.2 22,-0.3 0.385 83.3 -13.4-105.7 2.7 19.6 114.3 -7.1 83 84 A S S S- 0 0 0 18,-0.2 -1,-0.2 17,-0.1 33,-0.1 -0.965 87.3 -62.7 177.6 174.6 21.4 112.7 -10.0 84 85 A P - 0 0 0 0, 0.0 2,-0.3 0, 0.0 16,-0.3 -0.382 52.8-150.1 -72.6 159.6 24.3 113.1 -12.5 85 86 A R + 0 0 71 -58,-0.5 -58,-0.3 14,-0.1 2,-0.1 -0.960 37.4 82.8-135.1 153.7 24.0 116.0 -14.9 86 87 A G S > S- 0 0 36 -2,-0.3 3,-1.9 3,-0.1 13,-0.1 -0.409 74.7 -93.2 133.2 150.9 25.0 116.9 -18.5 87 88 A D T 3 S+ 0 0 174 1,-0.3 -1,-0.1 -2,-0.1 4,-0.1 0.654 123.5 58.0 -67.3 -13.4 24.0 116.5 -22.1 88 89 A N T 3 S+ 0 0 156 -3,-0.1 -1,-0.3 2,-0.1 -2,-0.1 0.377 91.1 87.9 -95.1 2.4 26.2 113.4 -22.2 89 90 A V S < S- 0 0 8 -3,-1.9 -3,-0.1 1,-0.1 10,-0.1 -0.852 92.5-101.1-102.2 135.5 24.3 111.8 -19.4 90 91 A P + 0 0 30 0, 0.0 9,-0.4 0, 0.0 2,-0.3 -0.175 55.1 157.0 -53.4 145.8 21.2 109.8 -20.3 91 92 A N - 0 0 90 7,-0.2 2,-0.3 -4,-0.1 7,-0.1 -0.983 23.1-172.9-164.3 165.8 17.9 111.6 -19.8 92 93 A E - 0 0 73 5,-0.3 5,-0.2 -2,-0.3 7,-0.1 -0.951 43.5 -99.0-158.2 162.8 14.2 111.7 -20.8 93 94 A D S S+ 0 0 172 -2,-0.3 4,-0.1 3,-0.1 -1,-0.0 0.814 82.7 113.8 -59.6 -34.5 11.3 114.1 -20.2 94 95 A S > - 0 0 39 1,-0.2 3,-0.9 2,-0.1 -2,-0.3 -0.094 58.8-151.3 -42.4 127.4 9.8 112.0 -17.4 95 96 A Y T 3 S+ 0 0 115 1,-0.2 -41,-0.3 -42,-0.1 -1,-0.2 0.743 93.8 55.0 -74.9 -23.2 10.0 113.9 -14.1 96 97 A D T 3 S+ 0 0 23 -43,-0.1 2,-0.3 -42,-0.1 -1,-0.2 0.219 108.0 47.3 -96.2 13.0 10.2 110.6 -12.2 97 98 A F S < S+ 0 0 7 -3,-0.9 -5,-0.3 2,-0.2 5,-0.1 -0.992 97.8 2.8-152.4 158.4 13.2 109.0 -14.1 98 99 A A S > S+ 0 0 0 3,-0.5 3,-1.8 -2,-0.3 -7,-0.2 -0.395 111.1 27.8 66.6-141.1 16.7 109.7 -15.3 99 100 A Q T 3 S+ 0 0 33 -9,-0.4 -2,-0.2 1,-0.3 -7,-0.1 -0.180 130.7 18.7 -55.9 137.8 18.1 113.2 -14.4 100 101 A G T 3 S+ 0 0 2 -16,-0.3 -46,-2.4 -47,-0.1 -45,-0.4 0.543 122.2 69.5 78.4 7.3 16.6 114.8 -11.3 101 102 A A < + 0 0 0 -3,-1.8 -3,-0.5 -48,-0.2 -18,-0.2 -0.244 46.1 140.4-152.2 55.2 15.5 111.2 -10.3 102 103 A G > - 0 0 1 -20,-2.1 3,-1.3 -5,-0.1 16,-0.2 0.619 47.9-146.2 -77.0 -12.2 18.5 109.0 -9.5 103 104 A F T 3 - 0 0 0 -21,-0.3 3,-0.1 1,-0.2 -20,-0.1 0.671 48.2 -90.2 52.8 21.7 16.8 107.3 -6.5 104 105 A Y T 3 S+ 0 0 0 -22,-0.3 -1,-0.2 1,-0.2 2,-0.2 0.823 92.0 121.8 45.9 44.9 20.1 107.1 -4.7 105 106 A V < - 0 0 0 -3,-1.3 14,-1.2 14,-0.1 13,-0.9 -0.699 69.3-111.1-122.7 175.2 21.0 103.7 -6.2 106 107 A N B -K 117 0C 47 -2,-0.2 11,-0.2 11,-0.2 7,-0.1 -0.945 39.1-133.0-110.1 107.8 23.9 102.4 -8.2 107 108 A A - 0 0 6 9,-3.2 82,-0.2 -2,-0.7 81,-0.1 -0.353 25.0-177.8 -64.2 138.4 22.5 101.5 -11.7 108 109 A T + 0 0 84 80,-2.1 2,-0.5 2,-0.1 81,-0.2 0.527 59.3 85.2-109.8 -15.3 23.5 98.2 -13.1 109 110 A Q S >> S- 0 0 78 79,-2.0 4,-1.2 78,-0.1 3,-0.7 -0.781 85.1 -85.7 -96.7 129.4 21.6 98.5 -16.5 110 111 A A T 34 S+ 0 0 80 -2,-0.5 -2,-0.1 1,-0.3 -1,-0.0 -0.385 104.0 17.4 -68.6 150.3 23.3 100.3 -19.4 111 112 A P T >4 S+ 0 0 72 0, 0.0 3,-1.3 0, 0.0 4,-0.4 -0.987 125.6 54.4 -89.3 1.0 23.5 103.1 -20.3 112 113 A Y T <> S+ 0 0 44 -3,-0.7 4,-2.6 1,-0.3 3,-0.4 0.761 90.0 75.4 -62.9 -29.6 22.5 104.3 -16.8 113 114 A N T 3< S+ 0 0 66 -4,-1.2 -1,-0.3 1,-0.2 -3,-0.1 0.679 88.7 63.5 -60.0 -15.7 25.2 102.3 -15.0 114 115 A T T <4 S+ 0 0 68 -3,-1.3 -1,-0.2 -5,-0.2 -2,-0.2 0.950 123.7 5.8 -75.2 -49.4 27.8 104.9 -16.2 115 116 A H T 4 S+ 0 0 22 -4,-0.4 2,-2.0 -3,-0.4 -2,-0.2 0.696 107.5 86.4-107.8 -26.5 26.5 108.0 -14.5 116 117 A F < + 0 0 1 -4,-2.6 -9,-3.2 1,-0.2 -1,-0.1 -0.480 48.1 119.9 -82.5 75.2 23.7 106.9 -12.2 117 118 A N B > +K 106 0C 26 -2,-2.0 4,-2.5 -11,-0.2 -11,-0.2 -0.404 19.2 144.1-130.3 51.5 25.7 106.0 -9.1 118 119 A M H > S+ 0 0 0 -13,-0.9 4,-3.0 2,-0.2 5,-0.4 0.764 70.1 60.1 -64.1 -27.7 24.1 108.4 -6.6 119 120 A Y H > S+ 0 0 26 -14,-1.2 4,-2.9 2,-0.2 5,-0.4 0.985 110.2 40.7 -62.6 -55.5 24.4 105.8 -3.9 120 121 A D H >>S+ 0 0 54 1,-0.2 4,-2.2 3,-0.2 5,-2.0 0.896 116.9 52.4 -57.6 -41.3 28.2 105.7 -4.3 121 122 A Y H <>S+ 0 0 0 -4,-2.5 5,-3.1 3,-0.2 -2,-0.2 0.972 117.0 33.9 -60.4 -59.1 28.2 109.5 -4.7 122 123 A V H <5S+ 0 0 0 -4,-3.0 -2,-0.2 3,-0.2 -1,-0.2 0.854 125.9 41.3 -68.1 -36.7 26.3 110.4 -1.6 123 124 A V H <5S+ 0 0 9 -4,-2.9 -3,-0.2 -5,-0.4 -2,-0.2 0.904 132.1 6.9 -81.9 -42.8 27.6 107.5 0.6 124 125 A N T X5S+ 0 0 90 -4,-2.2 4,-1.2 -5,-0.4 -3,-0.2 0.866 126.8 39.3-109.3 -53.0 31.3 107.3 -0.3 125 126 A E H > S+ 0 0 5 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.909 111.8 50.5 -55.5 -41.4 31.5 112.6 2.5 128 129 A A H X S+ 0 0 59 -4,-1.2 4,-0.7 1,-0.2 -2,-0.2 0.915 113.1 46.2 -62.2 -42.7 35.2 112.1 1.7 129 130 A L H >X S+ 0 0 27 -4,-2.2 4,-1.8 2,-0.2 3,-0.6 0.934 113.2 48.9 -65.2 -48.0 35.3 115.3 -0.3 130 131 A I H >X S+ 0 0 0 -4,-3.2 4,-2.3 1,-0.2 3,-0.6 0.967 111.2 47.8 -56.3 -58.2 33.4 117.3 2.3 131 132 A E H 3< S+ 0 0 71 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.654 112.7 53.4 -59.5 -15.4 35.6 116.2 5.2 132 133 A Q H << S+ 0 0 135 -4,-0.7 -1,-0.2 -3,-0.6 -2,-0.2 0.832 120.3 25.3 -89.6 -35.6 38.6 117.0 3.1 133 134 A H H << S+ 0 0 83 -4,-1.8 -2,-0.2 -3,-0.6 -3,-0.1 0.511 113.2 65.7-108.1 -7.3 37.9 120.6 2.1 134 135 A F S < S- 0 0 9 -4,-2.3 2,-2.8 -5,-0.2 -95,-0.1 -0.862 84.8-108.8-122.8 155.5 35.6 121.8 4.9 135 136 A P S S+ 0 0 14 0, 0.0 -91,-1.9 0, 0.0 2,-0.3 -0.279 77.3 123.9 -72.7 55.9 35.8 122.5 8.7 136 137 A V E -d 44 0A 4 -2,-2.8 -93,-0.1 -93,-0.3 -2,-0.1 -0.813 54.2-133.6-118.2 159.0 33.7 119.5 9.5 137 138 A T E - 0 0 18 -93,-1.8 -93,-0.1 -2,-0.3 -1,-0.1 -0.147 32.0-103.4 -93.5-166.2 34.2 116.5 11.7 138 139 A S E S+ 0 0 74 -2,-0.1 2,-0.3 -93,-0.1 -7,-0.1 0.583 88.9 104.8 -96.2 -14.2 33.5 112.9 10.8 139 140 A T E + 0 0 29 138,-0.1 -93,-2.3 24,-0.1 2,-0.3 -0.533 51.0 163.5 -71.2 125.4 30.3 112.8 12.9 140 141 A K E -d 46 0A 21 -2,-0.3 24,-2.4 22,-0.3 25,-0.4 -0.982 27.8-167.5-148.1 158.3 27.2 112.9 10.6 141 142 A A E -d 47 0A 0 -95,-2.1 -93,-2.7 -2,-0.3 2,-0.4 -0.821 18.4-140.7-133.0 169.4 23.5 112.3 10.3 142 143 A I E +df 48 166A 0 23,-1.6 25,-1.8 -2,-0.3 2,-0.3 -0.998 23.0 158.4-145.5 140.5 21.2 112.1 7.3 143 144 A S E +d 49 0A 0 -95,-2.7 -93,-2.5 -2,-0.4 2,-0.3 -0.840 7.4 161.8-144.1 178.4 17.7 113.2 6.3 144 145 A G E -d 50 0A 0 23,-0.3 25,-2.7 -2,-0.3 2,-0.4 -0.984 32.2 -98.8 176.3 178.1 15.7 113.9 3.2 145 146 A H B > S-g 169 0A 11 -95,-2.0 3,-2.9 -2,-0.3 2,-0.3 -0.984 71.5 -46.0-128.5 130.5 12.4 114.4 1.5 146 147 A S T 3> S+ 0 0 2 23,-2.9 4,-2.7 -2,-0.4 26,-1.4 -0.322 139.8 15.0 55.9-110.0 10.4 111.9 -0.6 147 148 A M H 3> S+ 0 0 0 -2,-0.3 4,-1.9 1,-0.3 -1,-0.3 0.853 136.7 49.0 -60.6 -31.1 12.8 110.2 -3.0 148 149 A G H <> S+ 0 0 0 -3,-2.9 4,-2.5 2,-0.2 -2,-0.3 0.729 105.8 55.7 -77.9 -23.7 15.4 111.7 -0.7 149 150 A G H > S+ 0 0 0 -3,-0.3 4,-2.3 20,-0.2 5,-0.3 0.908 107.5 49.2 -71.6 -42.7 13.6 110.4 2.3 150 151 A H H X S+ 0 0 0 -4,-2.7 4,-2.4 1,-0.2 5,-0.3 0.947 112.4 49.5 -57.9 -48.2 13.9 107.0 0.8 151 152 A G H X S+ 0 0 0 -4,-1.9 4,-2.9 -5,-0.2 5,-0.2 0.912 110.0 50.1 -58.5 -46.0 17.6 107.7 0.3 152 153 A A H X S+ 0 0 0 -4,-2.5 4,-2.4 2,-0.2 5,-0.2 0.955 115.2 39.5 -59.4 -56.7 18.1 108.9 3.9 153 154 A L H X S+ 0 0 0 -4,-2.3 4,-2.6 1,-0.2 5,-0.2 0.921 118.6 49.6 -62.1 -42.2 16.6 105.9 5.7 154 155 A M H X S+ 0 0 0 -4,-2.4 4,-2.0 -5,-0.3 -2,-0.2 0.924 112.1 46.5 -63.1 -46.2 18.0 103.4 3.2 155 156 A I H X S+ 0 0 0 -4,-2.9 4,-1.1 -5,-0.3 -1,-0.2 0.906 113.7 49.1 -64.5 -40.9 21.5 104.8 3.4 156 157 A A H >< S+ 0 0 0 -4,-2.4 3,-0.5 -5,-0.2 7,-0.2 0.932 111.4 48.5 -64.4 -46.0 21.4 104.9 7.2 157 158 A L H 3< S+ 0 0 18 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.869 112.7 49.1 -62.3 -35.9 20.1 101.3 7.4 158 159 A K H 3< S+ 0 0 58 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.678 122.7 32.5 -77.8 -18.5 22.9 100.2 5.0 159 160 A N S XX S+ 0 0 28 -4,-1.1 3,-1.7 -3,-0.5 4,-0.7 -0.440 71.0 162.1-136.0 60.4 25.6 102.0 7.0 160 161 A P T 34 S+ 0 0 31 0, 0.0 3,-0.3 0, 0.0 -1,-0.1 0.758 75.7 48.5 -50.0 -35.9 24.4 101.8 10.6 161 162 A Q T 34 S+ 0 0 141 1,-0.2 -5,-0.1 -3,-0.1 3,-0.1 0.557 105.8 56.6 -87.8 -8.0 27.8 102.6 12.1 162 163 A D T <4 S+ 0 0 96 -3,-1.7 2,-0.4 -6,-0.2 -22,-0.3 0.564 103.2 52.7-100.3 -9.5 28.6 105.6 10.0 163 164 A Y < - 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0 0 0 -3,-1.0 4,-2.8 1,-0.1 5,-0.2 -0.925 59.5-151.5-109.4 124.0 33.3 160.6 36.4 1038 202 D S H > S+ 0 0 0 -2,-0.5 4,-2.7 -29,-0.3 5,-0.2 0.871 96.9 49.3 -60.1 -40.7 34.2 159.5 39.9 1039 203 D C H > S+ 0 0 11 -29,-1.4 4,-1.8 2,-0.2 -1,-0.2 0.936 114.4 45.0 -65.8 -45.2 36.8 162.3 40.5 1040 204 D K H > S+ 0 0 116 1,-0.2 4,-0.5 2,-0.2 -2,-0.2 0.903 116.5 47.0 -63.3 -42.6 34.4 165.0 39.2 1041 205 D L H >< S+ 0 0 28 -4,-2.8 3,-0.9 1,-0.2 -2,-0.2 0.885 109.1 52.1 -68.5 -41.5 31.6 163.6 41.3 1042 206 D M H >< S+ 0 0 0 -4,-2.7 3,-2.1 1,-0.3 -1,-0.2 0.895 101.3 61.6 -63.6 -39.2 33.6 163.1 44.5 1043 207 D A H 3< S+ 0 0 48 -4,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.772 109.2 44.3 -58.2 -23.7 34.7 166.8 44.4 1044 208 D K T << S+ 0 0 178 -3,-0.9 -1,-0.3 -4,-0.5 -2,-0.2 0.292 84.8 127.5-104.9 10.4 31.0 167.7 44.6 1045 209 D A < - 0 0 17 -3,-2.1 2,-0.4 -4,-0.1 5,-0.1 -0.410 56.8-127.6 -71.1 141.8 30.0 165.3 47.4 1046 210 D E > - 0 0 132 -2,-0.1 3,-2.8 1,-0.1 4,-0.5 -0.739 19.6-120.1 -90.7 136.7 28.2 166.7 50.4 1047 211 D Q G > S+ 0 0 131 -2,-0.4 3,-1.6 1,-0.3 -1,-0.1 0.840 111.6 53.4 -38.8 -52.7 29.6 165.9 53.8 1048 212 D S G 3 S+ 0 0 94 1,-0.3 -1,-0.3 -3,-0.0 -3,-0.0 0.603 107.2 51.7 -65.5 -13.1 26.4 164.1 55.0 1049 213 D N G < S+ 0 0 43 -3,-2.8 -1,-0.3 2,-0.1 -2,-0.2 0.362 78.2 128.5-104.0 2.8 26.3 161.8 51.9 1050 214 D Y < - 0 0 41 -3,-1.6 -3,-0.0 -4,-0.5 32,-0.0 -0.321 37.5-172.6 -57.7 138.2 29.9 160.6 52.4 1051 215 D L - 0 0 6 -48,-0.0 -49,-0.1 -49,-0.0 -50,-0.1 -0.982 30.3 -92.1-135.8 147.6 30.1 156.8 52.3 1052 216 D P - 0 0 26 0, 0.0 -49,-2.0 0, 0.0 2,-0.4 -0.302 43.1-168.8 -60.0 137.0 33.1 154.5 53.0 1053 217 D M E -pq10031084K 2 30,-2.6 32,-2.4 -51,-0.2 2,-0.4 -0.992 12.5-170.7-134.9 139.4 35.2 153.4 50.0 1054 218 D L E -pq10041085K 6 -51,-1.4 -49,-2.1 -2,-0.4 2,-0.4 -0.994 5.1-175.0-129.1 129.0 37.9 150.8 49.5 1055 219 D V E -pq10051086K 2 30,-2.8 32,-3.2 -2,-0.4 2,-0.4 -0.992 5.9-165.8-127.9 129.1 40.0 150.5 46.4 1056 220 D S E +pq10061087K 0 -51,-2.4 -49,-2.6 -2,-0.4 2,-0.4 -0.955 12.7 178.2-113.2 131.1 42.5 147.7 45.7 1057 221 D Q E - q 01088K 0 30,-2.6 32,-2.9 -2,-0.4 2,-0.3 -0.978 24.7-135.7-139.4 123.6 45.0 148.2 42.9 1058 222 D G E > - q 01089K 0 35,-0.4 3,-1.2 -2,-0.4 32,-0.2 -0.612 9.5-148.0 -77.0 132.5 47.9 145.9 41.7 1059 223 D D T 3 S+ 0 0 73 30,-1.9 -1,-0.1 -2,-0.3 34,-0.1 0.553 98.6 60.2 -77.7 -5.7 51.1 147.9 41.0 1060 224 D A T 3 S+ 0 0 40 32,-2.2 2,-0.5 29,-0.4 34,-0.3 0.015 75.9 129.9-104.8 23.1 52.0 145.4 38.3 1061 225 D D X - 0 0 8 -3,-1.2 3,-1.3 32,-0.3 4,-0.3 -0.697 54.0-149.2 -81.0 121.3 48.7 146.3 36.4 1062 226 D N T 3 S+ 0 0 151 -2,-0.5 4,-0.2 1,-0.3 -1,-0.1 0.537 96.6 49.9 -71.5 -4.4 49.6 147.1 32.8 1063 227 D F T 3>>S+ 0 0 61 1,-0.1 4,-2.6 2,-0.1 5,-1.8 0.428 80.5 106.6-108.3 -3.3 46.7 149.6 32.6 1064 228 D L I <4>S+ 0 0 26 -3,-1.3 5,-2.9 1,-0.2 -2,-0.1 0.858 86.4 28.3 -41.3 -60.4 47.7 151.5 35.8 1065 229 D D I 45S+ 0 0 133 -4,-0.3 -1,-0.2 3,-0.2 -2,-0.1 0.867 125.6 42.4 -77.1 -39.5 49.1 154.7 34.3 1066 230 D E I 45S+ 0 0 108 -4,-0.2 -2,-0.2 -51,-0.1 -1,-0.1 0.867 133.3 7.3 -79.0 -35.6 47.2 155.0 31.0 1067 231 D Q I <5S+ 0 0 8 -4,-2.6 -56,-0.4 -52,-0.1 -3,-0.2 0.800 126.0 42.5-116.0 -41.4 43.7 154.0 32.1 1068 232 D L I < + 0 0 0 -5,-1.8 -58,-1.1 -59,-0.2 -57,-0.4 0.958 58.0 176.0 -78.0 -55.9 43.2 153.7 35.9 1069 233 D K >>< - 0 0 57 -5,-2.9 3,-1.9 -6,-0.2 4,-0.5 0.888 5.0-179.2 49.0 53.4 45.1 156.6 37.5 1070 234 D P H >> S+ 0 0 8 0, 0.0 4,-1.7 0, 0.0 3,-1.6 0.852 73.5 65.9 -50.0 -41.8 44.1 155.8 41.2 1071 235 D Q H 3> S+ 0 0 111 1,-0.3 4,-2.5 2,-0.2 5,-0.2 0.778 89.0 67.8 -54.6 -27.1 46.0 158.8 42.6 1072 236 D N H <> S+ 0 0 60 -3,-1.9 4,-1.3 1,-0.2 -1,-0.3 0.875 105.9 40.5 -61.9 -35.4 43.6 161.1 40.7 1073 237 D L H S+ 0 0 7 -4,-2.5 5,-2.1 1,-0.2 4,-1.3 0.896 105.4 53.9 -61.6 -40.6 39.5 162.5 48.5 1078 242 D K H <5S+ 0 0 151 -4,-2.3 3,-0.3 1,-0.2 -1,-0.2 0.899 109.4 46.6 -62.3 -41.4 42.2 164.3 50.3 1079 243 D Q H <5S+ 0 0 142 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.797 119.8 40.2 -71.8 -27.2 40.8 167.7 49.6 1080 244 D K H <5S- 0 0 53 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.503 103.4-124.1 -98.9 -5.5 37.3 166.6 50.6 1081 245 D D T <5 + 0 0 131 -4,-1.3 -3,-0.2 -3,-0.3 -4,-0.1 0.874 49.0 175.7 61.8 35.9 38.2 164.5 53.6 1082 246 D Y < - 0 0 13 -5,-2.1 2,-2.9 -6,-0.2 -1,-0.2 -0.580 40.5-117.1 -77.6 133.7 36.4 161.7 51.8 1083 247 D P + 0 0 58 0, 0.0 -30,-2.6 0, 0.0 2,-0.4 -0.298 64.8 140.0 -69.7 62.6 36.5 158.3 53.6 1084 248 D L E -q 1053 0K 26 -2,-2.9 2,-0.5 -32,-0.2 -30,-0.2 -0.922 34.5-165.8-111.9 132.6 38.4 156.5 50.7 1085 249 D T E -q 1054 0K 74 -32,-2.4 -30,-2.8 -2,-0.4 2,-0.5 -0.970 3.8-166.6-119.6 117.0 41.2 154.0 51.3 1086 250 D L E -q 1055 0K 38 -2,-0.5 2,-0.5 -32,-0.2 -30,-0.2 -0.906 4.7-167.8-104.1 128.4 43.4 153.2 48.3 1087 251 D E E -q 1056 0K 58 -32,-3.2 -30,-2.6 -2,-0.5 2,-0.5 -0.961 9.2-154.0-123.5 118.8 45.6 150.1 48.7 1088 252 D M E -q 1057 0K 76 -2,-0.5 2,-0.7 -32,-0.2 -30,-0.2 -0.755 11.9-152.1 -87.0 128.5 48.4 149.3 46.3 1089 253 D Q E > -q 1058 0K 40 -32,-2.9 -30,-1.9 -2,-0.5 3,-1.3 -0.910 18.4-124.4-108.8 113.2 49.2 145.6 46.2 1090 254 D T T 3 S+ 0 0 96 -2,-0.7 3,-0.1 1,-0.2 -32,-0.1 -0.273 85.4 1.3 -58.2 128.0 52.8 144.8 45.2 1091 255 D G T 3 S+ 0 0 21 1,-0.2 -525,-0.6 -2,-0.1 -1,-0.2 0.279 96.2 127.5 81.2 -10.9 53.3 142.5 42.2 1092 256 D Y < - 0 0 13 -3,-1.3 -32,-2.2 -35,-0.1 -1,-0.2 -0.467 40.4-157.4 -82.5 152.6 49.6 142.0 41.4 1093 257 D D - 0 0 40 -527,-0.3 -35,-0.4 -2,-0.1 -32,-0.3 -0.081 36.1 -82.3-107.1-152.2 48.1 142.5 38.0 1094 258 D H S S+ 0 0 32 -34,-0.3 -33,-0.1 -37,-0.1 -2,-0.0 0.435 88.7 103.8 -97.3 -3.7 44.7 143.3 36.4 1095 259 D S S >> S- 0 0 31 1,-0.1 4,-1.7 3,-0.0 3,-0.9 -0.115 86.4-104.7 -79.0 173.0 43.4 139.7 36.4 1096 260 D Y H 3> S+ 0 0 19 1,-0.3 4,-2.9 2,-0.2 5,-0.2 0.584 117.4 71.8 -72.6 -9.1 40.9 137.8 38.5 1097 261 D F H 3> S+ 0 0 37 2,-0.2 4,-0.8 1,-0.2 -529,-0.4 0.889 103.7 42.5 -69.2 -36.5 43.9 136.1 40.1 1098 262 D F H <> S+ 0 0 0 -3,-0.9 4,-0.6 2,-0.2 3,-0.5 0.924 114.5 49.6 -71.4 -47.6 44.4 139.5 41.7 1099 263 D I H >X S+ 0 0 0 -4,-1.7 3,-1.5 1,-0.2 4,-1.4 0.933 108.4 52.1 -58.8 -47.8 40.7 140.0 42.4 1100 264 D S H 3< S+ 0 0 30 -4,-2.9 4,-0.4 1,-0.3 -1,-0.2 0.766 102.3 62.9 -61.3 -24.5 40.3 136.5 44.1 1101 265 D S H 3< S+ 0 0 22 -4,-0.8 -1,-0.3 -3,-0.5 -2,-0.2 0.696 119.3 20.7 -76.0 -18.5 43.3 137.4 46.3 1102 266 D F H S+ 0 0 29 -4,-0.4 4,-2.5 1,-0.2 -1,-0.2 0.909 102.5 53.9 -63.8 -40.3 37.5 138.4 51.0 1105 269 D Q H > S+ 0 0 68 -3,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.891 110.5 47.4 -59.6 -40.0 38.9 141.7 52.4 1106 270 D H H X S+ 0 0 0 -4,-1.4 4,-2.9 2,-0.2 5,-0.2 0.854 108.9 52.5 -71.4 -35.0 36.1 143.5 50.4 1107 271 D L H X S+ 0 0 0 -4,-2.1 4,-2.6 2,-0.2 -2,-0.2 0.939 112.7 45.6 -65.4 -43.5 33.4 141.2 51.6 1108 272 D V H X S+ 0 0 77 -4,-2.5 4,-1.4 2,-0.2 -2,-0.2 0.903 112.0 52.9 -63.1 -42.3 34.5 141.8 55.2 1109 273 D F H X S+ 0 0 36 -4,-2.2 4,-0.7 -5,-0.2 3,-0.4 0.955 114.6 40.2 -57.3 -53.6 34.7 145.6 54.4 1110 274 D H H >X S+ 0 0 0 -4,-2.9 4,-3.0 1,-0.2 3,-0.7 0.843 104.9 66.6 -67.2 -34.7 31.2 145.7 53.1 1111 275 D H H 3X S+ 0 0 59 -4,-2.6 4,-2.3 1,-0.2 -1,-0.2 0.887 94.7 60.2 -54.1 -40.1 29.8 143.4 55.8 1112 276 D Q H 3< S+ 0 0 133 -4,-1.4 -1,-0.2 -3,-0.4 -2,-0.2 0.885 115.6 31.6 -55.7 -42.2 30.6 146.1 58.4 1113 277 D Y H << S+ 0 0 78 -4,-0.7 -1,-0.2 -3,-0.7 -2,-0.2 0.757 115.1 57.5 -89.7 -27.2 28.2 148.5 56.7 1114 278 D L H < 0 0 12 -4,-3.0 -2,-0.2 -138,-0.1 -3,-0.2 0.848 360.0 360.0 -70.9 -31.0 25.7 146.1 55.3 1115 279 D S < 0 0 99 -4,-2.3 0, 0.0 -5,-0.3 0, 0.0 -0.357 360.0 360.0 -96.9 360.0 25.1 144.8 58.9