==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 11-AUG-08 3E4D . COMPND 2 MOLECULE: ESTERASE D; . SOURCE 2 ORGANISM_SCIENTIFIC: AGROBACTERIUM TUMEFACIENS; . AUTHOR K.E.VAN STRAATEN,C.F.GONZALEZ,R.B.VALLADARES,X.XU, . 1666 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 59649.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1194 71.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 178 10.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 166 10.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 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 . 12 0.7 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 . 148 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 197 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 408 24.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 43 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 7 0 22 8 6 6 0 0 6 0 0 0 0 0 0 6 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 1 11 5 0 3 9 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 . 12 0 7 0 0 0 6 0 6 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 2 0 0 2 0 2 0 0 0 0 0 0 0 0 1 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 G 0 0 64 0, 0.0 2,-0.3 0, 0.0 20,-0.1 0.000 360.0 360.0 360.0 119.7 5.1 -0.3 -22.4 2 1 A X - 0 0 52 18,-0.1 2,-0.4 2,-0.0 18,-0.2 -0.948 360.0-150.8-163.9 135.0 2.3 2.0 -21.3 3 2 A N E -A 19 0A 91 16,-3.2 16,-2.3 -2,-0.3 2,-0.6 -0.835 22.2-136.6-103.3 136.8 -1.2 3.5 -22.1 4 3 A I E +A 18 0A 81 -2,-0.4 14,-0.2 14,-0.2 3,-0.1 -0.858 24.9 172.5 -93.9 120.6 -2.2 6.9 -20.8 5 4 A I E - 0 0 89 12,-2.8 2,-0.3 -2,-0.6 13,-0.2 0.861 65.6 -9.0 -90.3 -49.3 -5.8 7.0 -19.5 6 5 A S E -A 17 0A 37 11,-1.7 11,-2.4 2,-0.0 -1,-0.4 -0.996 48.9-168.0-152.0 153.2 -5.9 10.5 -18.1 7 6 A Q E +A 16 0A 110 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.970 17.0 171.8-142.2 123.3 -3.7 13.5 -17.3 8 7 A N E -A 15 0A 29 7,-2.1 7,-3.0 -2,-0.3 2,-0.3 -1.000 31.6-122.5-137.1 135.9 -4.9 16.5 -15.2 9 8 A T E +A 14 0A 22 524,-0.4 2,-0.3 -2,-0.4 526,-0.3 -0.619 36.6 167.5 -76.3 130.3 -3.1 19.5 -13.8 10 9 A A E > -A 13 0A 0 3,-2.3 3,-2.1 -2,-0.3 530,-0.1 -0.967 67.6 -12.3-147.1 126.0 -3.4 19.8 -10.0 11 10 A F T 3 S- 0 0 33 528,-0.4 3,-0.1 -2,-0.3 529,-0.1 0.878 127.6 -56.2 47.6 43.2 -1.3 22.2 -7.7 12 11 A G T 3 S+ 0 0 19 1,-0.3 -1,-0.3 24,-0.1 2,-0.1 0.217 123.2 92.1 80.5 -15.1 1.0 22.9 -10.7 13 12 A G E < S-A 10 0A 5 -3,-2.1 -3,-2.3 54,-0.1 2,-0.5 -0.347 78.6-101.9-105.1-174.5 1.8 19.2 -11.2 14 13 A X E -AB 9 35A 58 21,-3.1 21,-3.0 -5,-0.2 2,-0.7 -0.939 20.5-164.6-121.2 116.3 0.4 16.4 -13.3 15 14 A Q E -AB 8 34A 0 -7,-3.0 -7,-2.1 -2,-0.5 2,-0.3 -0.882 23.6-179.5 -97.1 115.7 -1.9 13.7 -11.9 16 15 A G E -AB 7 33A 0 17,-3.1 17,-2.2 -2,-0.7 2,-0.4 -0.827 25.7-152.3-117.6 155.3 -2.0 10.8 -14.4 17 16 A V E +AB 6 32A 7 -11,-2.4 -12,-2.8 -2,-0.3 -11,-1.7 -0.992 26.6 175.3-119.8 135.4 -3.7 7.5 -14.7 18 17 A F E -AB 4 31A 2 13,-2.9 13,-2.4 -2,-0.4 2,-0.3 -0.917 16.6-155.7-136.8 156.1 -2.0 4.8 -16.8 19 18 A S E +AB 3 30A 4 -16,-2.3 -16,-3.2 -2,-0.3 2,-0.3 -0.951 13.7 170.2-132.4 157.6 -2.3 1.1 -17.7 20 19 A H E - B 0 29A 12 9,-2.0 9,-2.9 -2,-0.3 2,-0.8 -0.965 41.2 -98.0-150.9 166.3 0.1 -1.6 -18.9 21 20 A Q E - B 0 28A 135 -2,-0.3 2,-0.4 7,-0.2 7,-0.2 -0.854 41.2-147.1 -90.2 111.1 0.2 -5.3 -19.5 22 21 A S E >> - B 0 27A 6 5,-3.3 5,-0.9 -2,-0.8 4,-0.5 -0.665 16.1-170.1 -81.4 129.2 1.7 -6.9 -16.4 23 22 A E T 45S+ 0 0 129 -2,-0.4 -1,-0.2 2,-0.2 3,-0.1 0.855 89.1 51.8 -82.7 -38.6 3.9 -10.0 -16.9 24 23 A T T 45S+ 0 0 37 1,-0.2 -1,-0.1 97,-0.1 98,-0.1 0.829 123.2 30.6 -67.0 -30.1 4.2 -10.8 -13.3 25 24 A L T 45S- 0 0 0 2,-0.2 -1,-0.2 92,-0.1 -2,-0.2 0.471 95.2-134.8-106.0 -7.3 0.4 -10.6 -12.9 26 25 A K T <5S+ 0 0 101 -4,-0.5 2,-0.3 1,-0.2 -3,-0.2 0.892 71.5 107.3 47.1 47.4 -0.7 -11.8 -16.4 27 26 A S E - 0 0 2 0, 0.0 3,-1.4 0, 0.0 4,-0.3 -0.259 26.4-103.2 -75.8 160.9 5.2 17.5 -9.0 37 36 A P G > S+ 0 0 42 0, 0.0 3,-1.6 0, 0.0 4,-0.3 0.871 116.6 64.0 -47.1 -44.0 6.2 20.9 -10.6 38 37 A K G >> S+ 0 0 88 33,-0.3 4,-2.1 1,-0.3 3,-1.5 0.714 80.2 80.9 -58.0 -25.7 9.9 20.3 -9.7 39 38 A A G <4 S+ 0 0 2 -3,-1.4 -1,-0.3 1,-0.3 5,-0.0 0.722 82.1 64.7 -58.4 -23.1 10.2 17.2 -11.9 40 39 A I G <4 S+ 0 0 133 -3,-1.6 -1,-0.3 -4,-0.3 -2,-0.2 0.882 111.0 36.6 -64.4 -38.6 10.7 19.5 -14.9 41 40 A H T <4 S- 0 0 151 -3,-1.5 -2,-0.2 -4,-0.3 -1,-0.2 0.916 133.3 -2.1 -78.4 -47.5 14.0 20.7 -13.3 42 41 A E S < S- 0 0 106 -4,-2.1 -1,-0.2 94,-0.1 2,-0.1 -0.981 79.5 -91.1-144.3 150.9 15.2 17.4 -11.8 43 42 A P - 0 0 54 0, 0.0 94,-0.3 0, 0.0 93,-0.1 -0.462 54.2-139.8 -57.8 139.7 14.1 13.8 -11.4 44 43 A C E -d 137 0A 0 92,-2.3 94,-2.7 -2,-0.1 97,-0.1 -0.741 13.7 -96.0-111.8 155.2 12.2 13.7 -8.1 45 44 A P E -d 138 0A 8 0, 0.0 31,-2.7 0, 0.0 2,-0.4 -0.301 41.5-129.9 -67.9 152.1 12.1 11.2 -5.2 46 45 A V E -de 142 76A 0 95,-2.5 97,-2.0 92,-0.5 2,-0.5 -0.852 16.1-165.1-107.8 135.0 9.3 8.6 -5.2 47 46 A V E -de 143 77A 0 29,-3.1 31,-2.6 -2,-0.4 2,-0.6 -0.993 14.2-150.6-112.5 129.0 6.8 7.7 -2.5 48 47 A W E -de 144 78A 0 95,-2.3 97,-3.0 -2,-0.5 2,-0.6 -0.893 8.7-161.6 -95.3 117.5 4.9 4.5 -3.2 49 48 A Y E -d 145 0A 0 29,-2.6 2,-0.5 -2,-0.6 97,-0.3 -0.920 3.7-159.3-104.7 117.7 1.4 4.5 -1.6 50 49 A L E -d 146 0A 0 95,-2.7 97,-2.2 -2,-0.6 100,-0.1 -0.829 12.6-140.8 -98.4 125.8 -0.1 1.0 -1.2 51 50 A S - 0 0 0 -2,-0.5 102,-0.1 29,-0.4 3,-0.1 -0.301 11.9-117.3 -88.5 164.9 -4.0 0.8 -0.8 52 51 A G > - 0 0 1 1,-0.2 3,-1.7 97,-0.2 -1,-0.1 -0.130 52.8 -42.0 -89.8-174.5 -6.2 -1.4 1.4 53 52 A L T 3 S+ 0 0 15 1,-0.2 -1,-0.2 49,-0.1 49,-0.2 -0.184 123.4 9.7 -49.5 136.8 -8.8 -4.1 0.9 54 53 A T T 3 S+ 0 0 83 47,-1.9 -1,-0.2 42,-0.3 48,-0.1 0.248 101.9 122.3 75.8 -7.6 -11.4 -3.3 -1.9 55 54 A C < - 0 0 9 -3,-1.7 27,-0.5 46,-0.4 -1,-0.2 -0.359 41.2-168.6 -86.6 161.7 -9.4 -0.3 -3.3 56 55 A T - 0 0 43 25,-0.2 3,-0.5 -3,-0.1 4,-0.5 -0.517 55.5 -78.6-115.6-165.5 -8.0 0.5 -6.6 57 56 A H S > S+ 0 0 26 -2,-0.2 4,-1.6 -27,-0.2 5,-0.1 0.753 122.9 72.7 -61.5 -24.1 -5.6 3.4 -7.4 58 57 A A H > S+ 0 0 19 1,-0.2 4,-2.9 2,-0.2 5,-0.3 0.788 80.6 64.1 -69.9 -33.9 -8.7 5.6 -7.3 59 58 A N H > S+ 0 0 43 -3,-0.5 4,-2.4 1,-0.2 5,-0.2 0.948 113.8 31.4 -60.8 -53.8 -9.5 5.8 -3.6 60 59 A V H > S+ 0 0 0 -4,-0.5 4,-3.0 3,-0.2 5,-0.4 0.881 117.7 57.2 -69.5 -40.2 -6.3 7.5 -2.5 61 60 A X H < S+ 0 0 9 -4,-1.6 -2,-0.2 1,-0.2 -1,-0.2 0.926 118.6 32.6 -56.9 -44.8 -6.0 9.4 -5.8 62 61 A E H < S+ 0 0 62 -4,-2.9 -2,-0.2 -5,-0.1 -1,-0.2 0.870 138.2 18.0 -77.8 -35.9 -9.4 10.9 -5.2 63 62 A K H < S+ 0 0 47 -4,-2.4 -3,-0.2 -5,-0.3 200,-0.2 0.516 95.6 86.9-121.6 -8.8 -9.5 11.2 -1.4 64 63 A G S < S- 0 0 0 -4,-3.0 202,-0.2 -5,-0.2 -3,-0.1 0.669 76.0-143.7 -69.8 -18.1 -6.0 10.9 0.1 65 64 A E + 0 0 2 -5,-0.4 4,-0.3 -4,-0.2 202,-0.1 0.897 54.9 133.5 49.6 52.1 -5.4 14.7 -0.3 66 65 A Y > + 0 0 2 -6,-0.3 4,-2.3 -5,-0.1 5,-0.2 0.577 43.8 78.8-102.0 -15.1 -1.7 14.2 -1.1 67 66 A R H > S+ 0 0 5 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.866 87.6 56.1 -70.7 -37.6 -1.2 16.5 -4.2 68 67 A R H > S+ 0 0 33 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.944 118.6 32.4 -58.5 -51.0 -0.9 19.9 -2.3 69 68 A X H > S+ 0 0 6 -4,-0.3 4,-2.9 2,-0.2 -2,-0.2 0.829 116.4 56.1 -79.0 -34.0 2.0 18.7 -0.1 70 69 A A H X>S+ 0 0 0 -4,-2.3 5,-2.6 2,-0.2 4,-1.1 0.887 110.5 47.8 -60.7 -40.5 3.5 16.4 -2.7 71 70 A S H <5S+ 0 0 25 -4,-2.5 3,-0.3 3,-0.2 -33,-0.3 0.932 113.0 47.5 -61.1 -49.7 3.7 19.5 -5.0 72 71 A E H <5S+ 0 0 136 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.912 119.2 39.0 -58.8 -44.7 5.2 21.6 -2.2 73 72 A L H <5S- 0 0 49 -4,-2.9 -1,-0.2 2,-0.1 -2,-0.2 0.553 109.3-118.4 -88.5 -7.2 7.8 19.0 -1.3 74 73 A G T <5 + 0 0 1 -4,-1.1 2,-0.4 -3,-0.3 -3,-0.2 0.969 56.7 157.5 67.3 56.3 8.6 17.9 -4.9 75 74 A L < - 0 0 1 -5,-2.6 2,-0.5 -31,-0.1 -1,-0.2 -0.949 40.5-139.6-117.8 133.0 7.5 14.2 -4.5 76 75 A V E - e 0 46A 0 -31,-2.7 -29,-3.1 -2,-0.4 2,-0.5 -0.780 22.6-155.6 -82.3 129.4 6.4 11.8 -7.1 77 76 A V E -Ce 34 47A 0 -43,-1.8 -43,-2.3 -2,-0.5 2,-0.5 -0.942 8.3-168.6-116.8 117.5 3.4 9.8 -5.8 78 77 A V E -Ce 33 48A 0 -31,-2.6 -29,-2.6 -2,-0.5 -45,-0.2 -0.916 2.8-172.5-112.5 123.7 2.7 6.3 -7.2 79 78 A C E -C 32 0A 0 -47,-2.5 -47,-2.1 -2,-0.5 -29,-0.1 -0.882 8.4-170.6-119.0 96.5 -0.5 4.5 -6.4 80 79 A P - 0 0 0 0, 0.0 -29,-0.4 0, 0.0 -49,-0.2 -0.306 28.7-100.7 -74.4 165.7 -0.8 0.9 -7.6 81 80 A D - 0 0 6 -51,-0.4 -30,-0.2 -25,-0.1 -25,-0.2 -0.124 27.4-124.1 -70.6-176.3 -3.9 -1.3 -7.6 82 81 A T S S+ 0 0 0 -27,-0.5 21,-1.7 1,-0.2 23,-0.4 0.496 80.7 7.4-116.9 -10.4 -4.3 -3.9 -4.9 83 82 A S S S- 0 0 0 19,-0.2 -1,-0.2 20,-0.1 17,-0.1 -0.959 87.2 -77.4-154.9 168.0 -4.7 -7.2 -6.9 84 83 A P - 0 0 0 0, 0.0 2,-0.3 0, 0.0 17,-0.3 -0.380 50.9-152.0 -59.0 154.9 -4.5 -8.6 -10.4 85 84 A R + 0 0 65 -57,-0.3 -57,-0.4 15,-0.1 2,-0.2 -0.964 35.6 75.5-134.9 150.6 -7.6 -7.7 -12.5 86 85 A G S > S- 0 0 37 -2,-0.3 3,-0.8 3,-0.1 -59,-0.0 -0.602 80.1 -73.3 135.0 167.8 -9.5 -9.3 -15.4 87 86 A N T 3 S+ 0 0 168 1,-0.2 -1,-0.1 -2,-0.2 0, 0.0 0.838 125.4 50.1 -61.7 -38.0 -11.8 -12.1 -16.6 88 87 A D T 3 S+ 0 0 138 -3,-0.1 -1,-0.2 2,-0.1 -2,-0.1 0.604 87.8 101.2 -75.5 -16.7 -9.2 -14.8 -16.2 89 88 A V S < S- 0 0 7 -3,-0.8 -3,-0.1 1,-0.1 11,-0.1 -0.596 74.5-127.1 -78.5 123.6 -8.2 -13.8 -12.7 90 89 A P - 0 0 29 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.289 32.6-179.0 -69.7 158.9 -9.8 -16.0 -10.0 91 90 A D - 0 0 64 8,-0.1 2,-0.6 9,-0.0 8,-0.2 -0.941 38.4-125.4-147.6 159.2 -11.8 -14.4 -7.2 92 91 A E > - 0 0 59 6,-0.6 3,-1.5 -2,-0.3 6,-0.3 -0.923 33.8-164.5-106.8 100.7 -13.7 -15.2 -4.1 93 92 A L T 3 S+ 0 0 158 -2,-0.6 -1,-0.1 1,-0.3 3,-0.0 0.762 78.1 42.3 -60.6 -33.7 -16.9 -13.4 -5.1 94 93 A T T 3 S+ 0 0 132 1,-0.1 2,-0.4 -3,-0.1 -1,-0.3 0.101 102.4 72.7-108.6 24.2 -18.7 -13.2 -1.8 95 94 A N X - 0 0 40 -3,-1.5 3,-1.7 3,-0.2 -3,-0.3 -0.874 53.1-170.2-138.3 103.7 -15.8 -12.2 0.4 96 95 A W T 3 S+ 0 0 126 -2,-0.4 -42,-0.3 1,-0.3 -1,-0.1 0.629 89.3 65.4 -64.5 -12.6 -14.4 -8.7 0.1 97 96 A Q T 3 S+ 0 0 46 -44,-0.1 2,-0.3 -43,-0.1 -1,-0.3 0.315 102.9 51.5 -90.3 6.3 -11.5 -9.9 2.3 98 97 A X S < S- 0 0 4 -3,-1.7 -6,-0.6 -6,-0.3 2,-0.4 -0.999 100.5 -4.4-147.6 142.8 -10.2 -12.3 -0.4 99 98 A G B > S+I 102 0B 0 3,-0.6 3,-1.8 -2,-0.3 -8,-0.1 -0.648 106.9 37.9 87.5-127.8 -9.3 -12.3 -4.1 100 99 A K T 3 S+ 0 0 59 -2,-0.4 -2,-0.2 1,-0.3 -46,-0.2 -0.375 129.1 15.5 -65.9 138.8 -9.8 -9.2 -6.2 101 100 A G T 3 S+ 0 0 1 -17,-0.3 -47,-1.9 -48,-0.1 -46,-0.4 0.627 119.9 79.9 69.1 13.6 -8.9 -6.0 -4.3 102 101 A A B < +I 99 0B 0 -3,-1.8 -3,-0.6 -49,-0.2 -19,-0.2 -0.177 39.2 135.9-148.6 47.9 -7.2 -8.3 -1.8 103 102 A G > - 0 0 0 -21,-1.7 3,-1.2 -5,-0.1 16,-0.2 0.597 50.4-146.3 -73.8 -12.4 -3.8 -9.4 -3.1 104 103 A F T 3 - 0 0 0 1,-0.2 3,-0.1 -22,-0.2 -21,-0.1 0.609 47.5 -89.1 47.3 22.2 -2.1 -8.9 0.4 105 104 A Y T 3 S+ 0 0 0 -23,-0.4 2,-0.3 1,-0.2 -1,-0.2 0.839 94.8 119.9 53.0 40.7 1.2 -7.8 -1.3 106 105 A L S < S- 0 0 0 -3,-1.2 13,-1.0 14,-0.1 14,-0.8 -0.800 71.6-112.5-126.9 166.3 2.4 -11.4 -1.4 107 106 A D B -J 118 0C 29 -2,-0.3 11,-0.2 11,-0.2 7,-0.1 -0.899 39.4-136.8-103.0 104.5 3.5 -13.9 -4.0 108 107 A A - 0 0 5 9,-3.2 83,-0.2 -2,-0.7 82,-0.1 -0.276 24.8-179.7 -64.9 142.8 0.9 -16.6 -4.0 109 108 A T + 0 0 84 81,-2.4 82,-0.2 2,-0.1 2,-0.2 0.617 56.0 81.7-113.2 -25.2 2.0 -20.2 -4.2 110 109 A E S > S- 0 0 78 80,-2.3 4,-1.9 79,-0.1 5,-0.1 -0.535 83.8 -72.2 -88.9 151.6 -1.3 -22.1 -4.1 111 110 A E T 4 S+ 0 0 144 1,-0.3 -1,-0.1 2,-0.2 -2,-0.1 -0.552 108.0 11.0 -79.2 147.2 -3.7 -22.8 -7.0 112 111 A P T >4 S+ 0 0 63 0, 0.0 3,-1.0 0, 0.0 4,-0.4 -0.987 127.3 55.7 -85.3 -2.4 -5.5 -21.1 -8.5 113 112 A W T 3> S+ 0 0 23 1,-0.2 4,-2.8 76,-0.2 3,-0.4 0.707 89.4 75.8 -64.3 -26.8 -4.0 -17.9 -7.0 114 113 A S T 3< S+ 0 0 25 -4,-1.9 -1,-0.2 1,-0.2 -3,-0.1 0.828 86.7 61.0 -59.1 -35.5 -0.4 -18.6 -8.0 115 114 A E T <4 S+ 0 0 116 -3,-1.0 -1,-0.2 1,-0.2 -2,-0.1 0.902 125.7 7.7 -61.5 -47.6 -0.9 -17.7 -11.7 116 115 A H T 4 S+ 0 0 4 -3,-0.4 2,-1.9 -4,-0.4 -2,-0.2 0.649 104.1 89.3-109.9 -23.3 -1.9 -14.0 -11.2 117 116 A Y < + 0 0 0 -4,-2.8 -9,-3.2 1,-0.2 3,-0.2 -0.414 44.9 126.0 -86.9 68.2 -1.5 -13.2 -7.5 118 117 A Q B > +J 107 0C 38 -2,-1.9 4,-2.2 -11,-0.2 -11,-0.2 -0.352 17.9 142.6-116.1 48.4 2.2 -12.0 -7.6 119 118 A X H > + 0 0 0 -13,-1.0 4,-2.5 -16,-0.2 5,-0.2 0.761 68.3 57.3 -66.0 -30.0 1.7 -8.6 -5.9 120 119 A Y H > S+ 0 0 32 -14,-0.8 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