==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-OCT-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 25-APR-13 4KE8 . COMPND 2 MOLECULE: THERMOSTABLE MONOACYLGLYCEROL LIPASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SP.; . AUTHOR S.RENGACHARI,P.ASCHAUER,K.GRUBER,I.DREVENY,M.OBERER . 994 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 38113.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 673 67.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 116 11.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 32 3.2 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 . 0 0.0 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 . 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 . 57 5.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 103 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 304 30.6 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+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 2 2 4 4 4 0 0 4 0 0 2 9 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 10 0 4 0 4 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 . 0 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 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 2 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 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 S 0 0 105 0, 0.0 65,-0.0 0, 0.0 54,-0.0 0.000 360.0 360.0 360.0 17.4 8.0 -2.8 -38.9 2 3 A E - 0 0 55 1,-0.1 4,-0.1 55,-0.1 55,-0.0 -0.304 360.0-166.8 -56.2 138.5 7.3 -6.6 -38.4 3 4 A Q + 0 0 132 57,-0.1 -1,-0.1 2,-0.1 59,-0.0 0.532 66.1 73.0-105.2 -12.0 9.3 -8.7 -40.8 4 5 A Y S S- 0 0 90 56,-0.1 56,-0.2 1,-0.1 2,-0.1 -0.721 89.6-101.3-104.0 153.1 7.4 -11.9 -40.1 5 6 A P - 0 0 104 0, 0.0 2,-0.3 0, 0.0 -2,-0.1 -0.397 40.1-101.0 -72.5 151.8 3.9 -12.8 -41.3 6 7 A V - 0 0 54 1,-0.1 53,-0.2 -2,-0.1 5,-0.1 -0.567 45.3-114.2 -69.3 127.3 1.0 -12.5 -38.9 7 8 A L > - 0 0 70 51,-3.4 3,-2.5 -2,-0.3 4,-0.2 -0.268 37.5 -89.4 -64.2 149.6 0.1 -16.0 -37.7 8 9 A S T 3 S+ 0 0 112 1,-0.3 -1,-0.1 2,-0.1 50,-0.0 -0.431 119.1 21.4 -60.4 128.2 -3.3 -17.5 -38.6 9 10 A G T 3 S+ 0 0 26 -2,-0.2 -1,-0.3 -3,-0.1 27,-0.1 0.309 103.1 91.6 92.6 -6.7 -5.7 -16.5 -35.9 10 11 A A < + 0 0 0 -3,-2.5 -2,-0.1 48,-0.2 -3,-0.1 0.281 55.8 121.5-103.6 10.8 -3.6 -13.6 -34.8 11 12 A E S S- 0 0 79 -4,-0.2 47,-0.0 -5,-0.1 20,-0.0 -0.386 72.0-101.5 -70.5 149.5 -5.2 -10.9 -37.1 12 13 A P - 0 0 53 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 -0.336 38.9-143.9 -62.0 155.4 -6.8 -7.8 -35.6 13 14 A F E +A 51 0A 35 38,-2.2 38,-3.0 -3,-0.1 2,-0.4 -0.994 19.3 179.7-130.0 131.9 -10.6 -8.1 -35.5 14 15 A Y E +A 50 0A 116 -2,-0.4 2,-0.3 36,-0.2 36,-0.2 -0.969 7.1 179.4-126.9 145.0 -13.1 -5.3 -36.1 15 16 A A E -A 49 0A 20 34,-2.3 34,-2.2 -2,-0.4 2,-0.7 -0.895 14.5-154.0-142.8 121.1 -17.0 -5.2 -36.0 16 17 A E + 0 0 124 -2,-0.3 32,-0.1 32,-0.2 2,-0.1 -0.823 42.9 121.1 -94.2 113.6 -19.0 -2.1 -36.7 17 18 A N + 0 0 82 -2,-0.7 31,-0.2 1,-0.5 30,-0.2 -0.078 56.4 4.0-132.6-121.7 -22.4 -2.2 -35.0 18 19 A G S S- 0 0 22 28,-1.6 -1,-0.5 25,-0.2 30,-0.3 0.081 75.7 -93.5 -68.9-179.9 -24.1 -0.0 -32.4 19 20 A P S S+ 0 0 79 0, 0.0 69,-1.9 0, 0.0 70,-1.6 0.349 102.6 83.0 -76.0 -1.7 -23.1 3.3 -30.7 20 21 A V E -b 89 0A 24 26,-0.4 28,-2.5 67,-0.2 2,-0.3 -0.942 68.5-160.0-108.0 129.8 -21.6 1.4 -27.7 21 22 A G E -bc 90 48A 0 68,-3.4 70,-2.7 -2,-0.5 2,-0.4 -0.782 14.9-159.5-114.4 151.0 -18.0 0.1 -28.2 22 23 A V E -bc 91 49A 0 26,-2.5 28,-2.2 -2,-0.3 2,-0.5 -0.991 5.6-160.9-127.1 124.7 -15.8 -2.5 -26.6 23 24 A L E -bc 92 50A 0 68,-2.7 70,-2.8 -2,-0.4 2,-0.5 -0.899 11.3-162.3 -99.1 129.0 -12.0 -2.5 -27.0 24 25 A L E -b 93 0A 0 26,-2.6 2,-0.5 -2,-0.5 70,-0.2 -0.960 2.4-163.7-118.9 127.5 -10.4 -5.8 -26.3 25 26 A V E -b 94 0A 0 68,-2.3 70,-2.1 -2,-0.5 73,-0.1 -0.935 5.0-151.2-118.2 125.4 -6.6 -6.1 -25.5 26 27 A H - 0 0 0 -2,-0.5 2,-0.1 26,-0.4 3,-0.1 -0.246 26.7 -95.8 -84.3 178.6 -4.6 -9.3 -25.6 27 28 A G > - 0 0 5 4,-0.3 3,-1.6 70,-0.2 2,-0.2 -0.271 44.5 -63.6 -99.0 179.0 -1.5 -10.0 -23.5 28 29 A F T 3 S- 0 0 30 1,-0.3 -1,-0.1 -2,-0.1 3,-0.1 -0.401 122.3 -1.9 -62.4 123.8 2.3 -10.0 -23.5 29 30 A T T 3 S+ 0 0 17 1,-0.2 129,-1.7 -2,-0.2 -1,-0.3 0.348 118.4 110.5 67.8 -1.0 3.7 -12.3 -26.2 30 31 A G < - 0 0 0 -3,-1.6 28,-0.4 127,-0.2 -1,-0.2 0.026 57.4-138.7 -90.9-167.4 0.1 -13.2 -26.9 31 32 A T > - 0 0 3 125,-0.3 3,-1.5 26,-0.1 4,-0.3 -0.924 36.5 -88.3-147.2 169.8 -2.3 -12.5 -29.8 32 33 A P G >> S+ 0 0 1 0, 0.0 3,-1.7 0, 0.0 4,-1.2 0.734 111.0 83.3 -54.6 -20.4 -5.9 -11.5 -30.6 33 34 A H G 34 S+ 0 0 74 1,-0.3 3,-0.2 2,-0.2 -23,-0.1 0.813 83.2 57.1 -53.9 -36.0 -6.7 -15.3 -30.5 34 35 A S G <4 S+ 0 0 2 -3,-1.5 -1,-0.3 1,-0.2 4,-0.1 0.713 116.9 34.1 -68.6 -20.5 -7.0 -15.1 -26.7 35 36 A M T <> S+ 0 0 0 -3,-1.7 4,-2.4 -4,-0.3 3,-0.3 0.483 90.0 96.1-113.2 -9.5 -9.7 -12.4 -26.9 36 37 A R H X S+ 0 0 72 -4,-1.2 4,-2.7 1,-0.2 5,-0.2 0.875 81.5 52.7 -57.0 -44.8 -11.5 -13.4 -30.1 37 38 A P H > S+ 0 0 39 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.894 112.1 47.0 -60.3 -38.7 -14.4 -15.4 -28.5 38 39 A L H > S+ 0 0 0 -3,-0.3 4,-2.4 2,-0.2 5,-0.2 0.937 111.4 51.9 -62.7 -47.4 -15.2 -12.5 -26.3 39 40 A A H X S+ 0 0 0 -4,-2.4 4,-2.3 1,-0.2 -1,-0.2 0.908 111.6 46.1 -55.1 -45.8 -15.0 -10.1 -29.2 40 41 A E H X S+ 0 0 92 -4,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.892 111.1 51.8 -69.7 -38.4 -17.4 -12.2 -31.3 41 42 A A H X S+ 0 0 25 -4,-2.0 4,-1.1 -5,-0.2 -1,-0.2 0.900 112.7 45.7 -62.7 -39.2 -19.8 -12.6 -28.4 42 43 A Y H <>S+ 0 0 0 -4,-2.4 5,-2.3 2,-0.2 -2,-0.2 0.869 111.8 51.0 -75.0 -35.3 -19.9 -8.8 -27.8 43 44 A A H ><5S+ 0 0 14 -4,-2.3 3,-1.9 -5,-0.2 -2,-0.2 0.920 107.3 54.1 -64.4 -44.7 -20.3 -8.0 -31.5 44 45 A K H 3<5S+ 0 0 192 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.811 104.0 56.4 -57.8 -31.9 -23.2 -10.5 -31.7 45 46 A A T 3<5S- 0 0 56 -4,-1.1 -1,-0.3 -5,-0.2 -2,-0.2 0.396 130.0 -94.9 -84.0 3.2 -24.9 -8.6 -28.9 46 47 A G T < 5S+ 0 0 38 -3,-1.9 -28,-1.6 1,-0.3 -26,-0.4 0.532 79.3 135.3 100.5 7.8 -24.7 -5.4 -30.9 47 48 A Y < - 0 0 25 -5,-2.3 2,-0.4 -30,-0.2 -1,-0.3 -0.645 57.1-124.1 -86.9 144.6 -21.5 -3.8 -29.6 48 49 A T E - c 0 21A 0 -28,-2.5 -26,-2.5 -2,-0.3 2,-0.3 -0.766 40.7-164.6 -77.7 131.8 -19.0 -2.2 -32.0 49 50 A V E -Ac 15 22A 0 -34,-2.2 -34,-2.3 -2,-0.4 2,-0.4 -0.946 22.6-170.1-127.3 148.3 -15.8 -4.0 -31.2 50 51 A C E +Ac 14 23A 0 -28,-2.2 -26,-2.6 -2,-0.3 -36,-0.2 -0.981 5.2 177.5-136.2 122.9 -12.1 -3.5 -31.8 51 52 A L E -A 13 0A 0 -38,-3.0 -38,-2.2 -2,-0.4 -26,-0.1 -0.832 20.2-165.1-125.0 86.1 -9.5 -6.2 -31.1 52 53 A P - 0 0 9 0, 0.0 2,-0.6 0, 0.0 -26,-0.4 -0.289 21.9-122.3 -74.5 160.6 -6.2 -4.9 -32.2 53 54 A R - 0 0 46 22,-0.1 3,-0.1 -28,-0.1 -22,-0.1 -0.915 34.4-124.5 -95.1 117.9 -2.9 -6.8 -32.7 54 55 A L > - 0 0 0 -2,-0.6 3,-2.3 1,-0.1 18,-0.1 -0.359 37.3 -91.2 -64.5 141.6 -0.3 -5.3 -30.5 55 56 A K T 3 S+ 0 0 72 16,-0.4 -1,-0.1 1,-0.3 3,-0.1 -0.228 113.4 16.3 -55.1 137.6 2.8 -4.2 -32.4 56 57 A G T 3 S+ 0 0 0 1,-0.3 8,-0.4 -3,-0.1 3,-0.4 0.361 105.7 113.5 81.0 -5.5 5.4 -6.9 -32.5 57 58 A H < + 0 0 0 -3,-2.3 -1,-0.3 1,-0.2 -26,-0.1 -0.705 65.3 21.5-101.5 149.7 2.9 -9.5 -31.5 58 59 A G S S+ 0 0 0 -28,-0.4 -51,-3.4 -2,-0.3 -1,-0.2 0.604 113.2 67.9 75.9 10.9 1.4 -12.5 -33.5 59 60 A T S S- 0 0 4 -3,-0.4 2,-0.3 -53,-0.2 -1,-0.1 0.566 107.6 -41.6-117.7 -83.9 4.4 -12.6 -35.9 60 61 A H >> - 0 0 67 -4,-0.3 4,-1.4 -56,-0.2 3,-1.2 -0.984 44.3-115.8-151.8 150.9 7.7 -13.7 -34.4 61 62 A Y H 3> S+ 0 0 42 -2,-0.3 4,-1.9 1,-0.3 -1,-0.1 0.774 112.5 65.4 -63.6 -23.7 9.5 -12.9 -31.1 62 63 A E H 3> S+ 0 0 42 1,-0.2 4,-0.6 2,-0.2 -1,-0.3 0.870 102.3 49.1 -62.7 -35.3 12.4 -11.2 -33.1 63 64 A D H X4 S+ 0 0 2 -3,-1.2 3,-0.9 1,-0.2 4,-0.3 0.888 107.6 55.0 -67.5 -40.7 9.8 -8.6 -34.1 64 65 A M H >< S+ 0 0 0 -4,-1.4 3,-2.2 -8,-0.4 -2,-0.2 0.893 95.2 66.4 -60.3 -40.9 8.7 -8.2 -30.5 65 66 A E H 3< S+ 0 0 12 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.785 96.9 56.3 -52.5 -31.4 12.2 -7.4 -29.3 66 67 A R T << S+ 0 0 54 -3,-0.9 -1,-0.3 -4,-0.6 2,-0.2 0.623 93.9 88.6 -77.5 -12.4 12.2 -4.1 -31.3 67 68 A T < - 0 0 9 -3,-2.2 2,-0.2 -4,-0.3 101,-0.1 -0.514 58.3-156.2 -94.8 154.1 9.1 -2.8 -29.6 68 69 A T >> - 0 0 28 -2,-0.2 4,-1.4 100,-0.1 3,-0.8 -0.687 39.5-100.0-113.0 172.7 8.6 -0.7 -26.4 69 70 A F H 3> S+ 0 0 8 1,-0.2 4,-2.9 -2,-0.2 5,-0.2 0.812 122.7 65.3 -65.3 -23.7 5.6 -0.5 -24.2 70 71 A H H 3> S+ 0 0 108 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.834 99.8 51.9 -63.9 -32.1 4.9 2.9 -26.0 71 72 A D H <> S+ 0 0 50 -3,-0.8 4,-1.9 2,-0.2 -16,-0.4 0.909 109.7 47.5 -67.0 -42.9 4.3 0.8 -29.2 72 73 A W H X S+ 0 0 0 -4,-1.4 4,-1.5 1,-0.2 -2,-0.2 0.920 112.5 50.4 -66.8 -40.6 1.9 -1.5 -27.4 73 74 A V H X S+ 0 0 17 -4,-2.9 4,-3.0 1,-0.2 3,-0.3 0.925 107.6 53.6 -57.9 -46.5 0.1 1.6 -26.0 74 75 A A H X S+ 0 0 43 -4,-2.2 4,-2.4 1,-0.2 -1,-0.2 0.870 104.8 54.9 -57.8 -38.6 -0.0 3.1 -29.5 75 76 A S H X S+ 0 0 12 -4,-1.9 4,-1.3 2,-0.2 -1,-0.2 0.867 112.6 42.8 -63.1 -36.8 -1.7 -0.1 -30.8 76 77 A V H X S+ 0 0 1 -4,-1.5 4,-2.7 -3,-0.3 -2,-0.2 0.857 110.8 54.6 -79.3 -36.7 -4.4 0.3 -28.2 77 78 A E H X S+ 0 0 61 -4,-3.0 4,-2.9 2,-0.2 -2,-0.2 0.876 106.5 53.1 -61.1 -39.1 -4.8 4.0 -28.7 78 79 A E H X S+ 0 0 141 -4,-2.4 4,-2.0 -5,-0.2 -1,-0.2 0.910 110.9 46.9 -57.9 -45.8 -5.4 3.3 -32.4 79 80 A G H X S+ 0 0 3 -4,-1.3 4,-2.0 2,-0.2 -2,-0.2 0.912 112.3 49.0 -62.5 -45.2 -8.1 0.9 -31.4 80 81 A Y H X S+ 0 0 7 -4,-2.7 4,-2.8 1,-0.2 -2,-0.2 0.950 111.9 48.7 -58.6 -51.8 -9.6 3.4 -29.0 81 82 A G H X S+ 0 0 28 -4,-2.9 4,-0.9 1,-0.2 -1,-0.2 0.844 108.1 55.3 -57.5 -36.8 -9.6 6.1 -31.6 82 83 A W H < S+ 0 0 51 -4,-2.0 3,-0.4 1,-0.2 4,-0.3 0.898 111.5 43.6 -62.9 -42.6 -11.2 3.7 -34.1 83 84 A L H >X S+ 0 0 0 -4,-2.0 3,-2.1 1,-0.2 4,-1.9 0.901 105.3 62.7 -66.7 -42.8 -14.1 3.1 -31.7 84 85 A K H 3< S+ 0 0 113 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.712 99.4 56.4 -57.0 -23.4 -14.3 6.9 -30.8 85 86 A Q T 3< S+ 0 0 160 -4,-0.9 -1,-0.3 -3,-0.4 -2,-0.2 0.666 121.3 26.7 -78.2 -19.0 -15.3 7.5 -34.5 86 87 A R T <4 S+ 0 0 78 -3,-2.1 2,-0.3 -4,-0.3 -2,-0.2 0.464 119.0 54.7-122.5 -7.8 -18.2 5.1 -34.3 87 88 A C < - 0 0 6 -4,-1.9 -67,-0.2 1,-0.1 -1,-0.1 -0.977 45.4-166.3-139.6 142.5 -19.2 5.1 -30.7 88 89 A Q S S+ 0 0 155 -69,-1.9 2,-0.4 -2,-0.3 -68,-0.2 0.607 88.6 47.3-100.3 -17.8 -20.2 7.6 -28.0 89 90 A T E S-b 20 0A 42 -70,-1.6 -68,-3.4 -6,-0.1 2,-0.4 -0.991 72.4-173.0-125.4 131.1 -19.8 5.1 -25.2 90 91 A I E -b 21 0A 8 -2,-0.4 23,-2.2 21,-0.4 24,-0.7 -0.975 10.5-171.6-131.9 131.4 -16.7 2.9 -24.8 91 92 A F E -bd 22 114A 0 -70,-2.7 -68,-2.7 -2,-0.4 2,-0.4 -0.866 12.0-152.3-112.2 153.5 -15.7 0.0 -22.6 92 93 A V E +bd 23 115A 0 22,-1.8 24,-2.3 -2,-0.3 2,-0.3 -0.991 15.4 174.1-129.6 133.8 -12.2 -1.6 -22.4 93 94 A T E +bd 24 116A 0 -70,-2.8 -68,-2.3 -2,-0.4 2,-0.3 -0.969 6.0 170.1-135.2 149.0 -11.4 -5.1 -21.4 94 95 A G E -bd 25 117A 0 22,-1.4 24,-2.8 -2,-0.3 2,-0.5 -0.985 28.5-127.0-161.4 149.9 -8.1 -7.0 -21.5 95 96 A L E > S- d 0 118A 2 -70,-2.1 3,-2.7 -2,-0.3 2,-0.2 -0.865 72.8 -40.6-100.6 128.9 -6.3 -10.2 -20.4 96 97 A S T >> S+ 0 0 16 22,-2.7 4,-1.8 -2,-0.5 25,-1.0 -0.372 142.1 7.6 64.4-120.9 -3.0 -10.0 -18.5 97 98 A M H 3> S+ 0 0 2 1,-0.3 4,-2.7 2,-0.2 -1,-0.3 0.797 130.6 62.9 -62.0 -24.8 -0.9 -7.2 -19.9 98 99 A G H <> S+ 0 0 0 -3,-2.7 4,-1.3 2,-0.2 -2,-0.3 0.857 102.8 48.5 -63.6 -34.7 -4.0 -6.5 -21.9 99 100 A G H <> S+ 0 0 0 -3,-0.8 4,-2.3 19,-0.3 -2,-0.2 0.886 108.8 52.8 -67.9 -40.4 -5.5 -5.9 -18.5 100 101 A T H X S+ 0 0 0 -4,-1.8 4,-2.3 1,-0.2 -2,-0.2 0.899 110.2 47.6 -59.5 -42.5 -2.5 -3.6 -17.7 101 102 A L H X S+ 0 0 2 -4,-2.7 4,-2.5 2,-0.2 -1,-0.2 0.787 107.7 56.9 -71.3 -28.4 -3.2 -1.7 -20.9 102 103 A T H X S+ 0 0 0 -4,-1.3 4,-2.1 2,-0.2 -2,-0.2 0.934 110.8 42.6 -63.8 -49.0 -6.8 -1.5 -19.9 103 104 A L H X S+ 0 0 0 -4,-2.3 4,-1.5 2,-0.2 -2,-0.2 0.881 112.3 55.6 -62.4 -40.7 -5.9 0.2 -16.6 104 105 A Y H X S+ 0 0 20 -4,-2.3 4,-0.7 1,-0.2 3,-0.3 0.943 108.9 46.4 -58.6 -50.2 -3.3 2.3 -18.5 105 106 A L H >X S+ 0 0 2 -4,-2.5 4,-1.7 1,-0.2 3,-1.1 0.901 110.4 51.8 -58.1 -46.2 -6.0 3.7 -20.9 106 107 A A H 3< S+ 0 0 7 -4,-2.1 78,-0.2 1,-0.3 -1,-0.2 0.778 105.1 58.0 -64.8 -26.0 -8.5 4.4 -18.1 107 108 A E H 3< S+ 0 0 15 -4,-1.5 -1,-0.3 -3,-0.3 -2,-0.2 0.715 116.4 34.4 -72.5 -21.6 -5.7 6.4 -16.3 108 109 A H H << S+ 0 0 85 -3,-1.1 -2,-0.2 -4,-0.7 -1,-0.2 0.556 118.2 51.8-108.4 -13.0 -5.4 8.6 -19.4 109 110 A H >< + 0 0 42 -4,-1.7 3,-1.5 -5,-0.1 -1,-0.2 -0.811 49.2 179.6-135.4 94.7 -9.0 8.8 -20.6 110 111 A P T 3 S+ 0 0 111 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.693 80.1 73.7 -61.9 -22.2 -11.8 9.7 -18.1 111 112 A D T 3 + 0 0 142 74,-0.0 -21,-0.4 -22,-0.0 2,-0.2 0.685 67.7 111.6 -67.6 -20.1 -14.4 9.3 -20.9 112 113 A I < - 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