==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-NOV-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 23-MAY-11 3S5S . COMPND 2 MOLECULE: MANDELATE RACEMASE/MUCONATE LACTONIZING ENZYME FA . SOURCE 2 ORGANISM_SCIENTIFIC: SORANGIUM CELLULOSUM; . AUTHOR U.A.RAMAGOPAL,R.TORO,S.C.ALMO,NEW YORK STRUCTURAL GENOMICS R . 724 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26564.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 530 73.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 69 9.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 79 10.9 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 . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.4 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 . 46 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 72 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 225 31.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 1.9 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 6 0 0 0 0 1 4 3 2 4 3 0 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 4 4 2 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 PARALLEL BRIDGES PER LADDER . 4 2 4 1 0 2 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 3 1 0 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 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 T 0 0 159 0, 0.0 4,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 121.3 -5.8 25.6 80.4 2 3 A T > - 0 0 60 1,-0.2 3,-1.6 2,-0.1 40,-0.3 -0.071 360.0-143.0 -47.0 121.1 -5.2 26.9 76.8 3 4 A P T 3 S+ 0 0 54 0, 0.0 40,-2.0 0, 0.0 39,-0.5 0.809 92.7 52.1 -63.0 -23.7 -6.5 24.0 74.5 4 5 A T T 3 S+ 0 0 4 38,-0.2 77,-2.9 37,-0.2 2,-0.2 0.291 75.3 118.1-102.3 5.1 -3.9 24.4 71.9 5 6 A L B < S-A 80 0A 61 -3,-1.6 37,-1.7 75,-0.3 2,-0.7 -0.532 73.5-111.4 -66.5 142.4 -0.7 24.2 74.0 6 7 A I E +B 41 0B 1 73,-3.3 72,-3.2 70,-0.4 35,-0.2 -0.677 38.9 173.9 -81.1 110.7 1.5 21.2 73.1 7 8 A R E + 0 0 120 33,-1.9 360,-0.6 -2,-0.7 2,-0.3 0.787 63.6 12.1 -86.1 -33.1 1.4 18.8 76.0 8 9 A R E -BC 40 366B 37 32,-1.6 32,-2.8 358,-0.2 2,-0.5 -0.980 49.6-165.4-153.4 135.8 3.4 15.9 74.4 9 10 A V E -BC 39 365B 5 356,-2.4 356,-1.7 -2,-0.3 2,-0.3 -0.988 16.3-170.5-116.3 125.2 5.6 15.1 71.4 10 11 A S E -BC 38 364B 1 28,-3.0 28,-2.0 -2,-0.5 2,-0.4 -0.860 5.3-165.9-108.6 153.7 6.3 11.4 70.6 11 12 A I E +BC 37 363B 1 352,-2.1 352,-3.6 -2,-0.3 2,-0.3 -0.994 14.6 170.1-133.2 125.8 8.8 10.1 68.1 12 13 A E E -B 36 0B 78 24,-3.1 24,-3.3 -2,-0.4 350,-0.1 -0.968 40.6 -87.4-136.8 157.7 8.8 6.5 66.8 13 14 A A E -B 35 0B 42 -2,-0.3 2,-0.4 22,-0.2 22,-0.3 -0.322 31.6-167.4 -52.4 130.0 10.4 4.3 64.2 14 15 A L E +B 34 0B 16 20,-2.8 20,-2.6 37,-0.1 2,-0.8 -0.748 17.2 170.0-122.6 79.6 8.5 4.3 60.9 15 16 A D E +B 33 0B 75 -2,-0.4 18,-0.2 18,-0.2 -2,-0.0 -0.845 3.6 174.3 -99.1 109.0 10.1 1.5 59.0 16 17 A I E -B 32 0B 1 16,-2.1 16,-3.5 -2,-0.8 -2,-0.0 -0.960 29.0-121.4-116.4 127.2 8.3 0.5 55.8 17 18 A P E -B 31 0B 44 0, 0.0 313,-2.6 0, 0.0 314,-0.6 -0.283 16.4-142.2 -62.3 142.2 9.5 -2.0 53.2 18 19 A L E -E 329 0C 7 12,-0.9 311,-0.2 311,-0.3 310,-0.1 -0.817 15.4-132.2 -94.3 144.5 10.2 -1.0 49.6 19 20 A H E S+ 0 0 121 309,-2.1 -1,-0.2 -2,-0.3 310,-0.1 0.997 95.5 2.0 -57.5 -64.7 9.2 -3.7 47.1 20 21 A E E S- 0 0 110 308,-0.2 -1,-0.2 1,-0.1 310,-0.0 -0.825 105.2 -84.5-108.8 151.1 12.5 -3.3 45.3 21 22 A P E - 0 0 66 0, 0.0 2,-0.9 0, 0.0 9,-0.2 -0.262 40.8-119.0 -46.9 146.4 15.2 -0.8 46.6 22 23 A F E -B 29 0B 14 7,-2.1 7,-1.1 9,-0.1 2,-0.4 -0.831 34.9-156.7 -96.7 94.1 14.7 2.8 45.4 23 24 A G E +B 28 0B 10 -2,-0.9 118,-0.9 118,-0.2 5,-0.2 -0.614 20.3 165.5 -81.1 127.3 17.9 3.5 43.4 24 25 A I E > -B 27 0B 14 3,-3.3 3,-1.1 -2,-0.4 2,-0.5 -0.697 58.3 -53.7-120.1-178.6 19.2 7.1 42.9 25 26 A A T 3 S- 0 0 17 1,-0.3 143,-0.2 -2,-0.2 142,-0.1 -0.452 126.8 -16.6 -58.2 107.7 22.6 8.5 41.7 26 27 A G T 3 S+ 0 0 64 -2,-0.5 -1,-0.3 141,-0.2 2,-0.1 0.980 123.4 88.6 47.7 68.5 24.9 6.7 44.2 27 28 A G E < -B 24 0B 23 -3,-1.1 -3,-3.3 2,-0.0 2,-0.4 -0.469 45.7-173.7 172.1 121.4 22.2 5.7 46.8 28 29 A A E -B 23 0B 78 -5,-0.2 2,-0.5 -2,-0.1 -5,-0.2 -0.988 7.4-163.9-120.8 126.7 19.8 2.8 47.5 29 30 A Q E +B 22 0B 27 -7,-1.1 -7,-2.1 -2,-0.4 3,-0.1 -0.948 8.9 178.4-101.2 116.9 17.1 2.9 50.2 30 31 A E E S+ 0 0 140 -2,-0.5 -12,-0.9 -9,-0.2 2,-0.3 0.391 75.1 24.1-100.6 -0.4 15.9 -0.8 50.9 31 32 A R E S-B 17 0B 114 -14,-0.2 2,-1.0 -9,-0.1 -1,-0.2 -0.925 87.7-115.4-154.2 142.4 13.5 0.2 53.7 32 33 A A E -B 16 0B 0 -16,-3.5 -16,-2.1 -2,-0.3 2,-1.4 -0.861 32.1-162.9 -83.4 104.7 12.0 3.5 54.2 33 34 A A E +B 15 0B 14 -2,-1.0 -18,-0.2 -18,-0.2 2,-0.1 -0.643 34.3 145.5 -90.3 78.1 13.7 4.3 57.5 34 35 A N E -B 14 0B 1 -20,-2.6 -20,-2.8 -2,-1.4 2,-0.4 -0.264 41.5-125.1-105.7-175.4 11.4 7.1 58.6 35 36 A L E -BD 13 51B 2 16,-1.9 16,-2.1 -22,-0.3 2,-0.5 -0.986 7.2-141.5-133.6 150.5 9.9 8.4 61.9 36 37 A L E -BD 12 50B 8 -24,-3.3 -24,-3.1 -2,-0.4 2,-0.5 -0.971 17.5-166.0-111.9 124.3 6.4 9.1 63.1 37 38 A V E -BD 11 49B 2 12,-2.6 12,-3.0 -2,-0.5 2,-0.5 -0.943 1.3-167.5-109.9 128.0 6.0 12.2 65.2 38 39 A T E -BD 10 48B 11 -28,-2.0 -28,-3.0 -2,-0.5 2,-0.5 -0.977 2.8-164.7-117.3 128.0 2.8 12.7 67.2 39 40 A V E -BD 9 47B 0 8,-3.1 8,-3.2 -2,-0.5 2,-0.5 -0.949 6.7-161.9-108.4 130.0 2.0 16.0 68.8 40 41 A E E -BD 8 46B 35 -32,-2.8 -33,-1.9 -2,-0.5 -32,-1.6 -0.976 7.6-148.1-114.2 125.2 -0.8 15.9 71.4 41 42 A L E > -B 6 0B 0 4,-2.6 3,-1.6 -2,-0.5 -35,-0.2 -0.366 30.1-104.3 -83.4 169.1 -2.6 19.2 72.4 42 43 A A T 3 S+ 0 0 36 -37,-1.7 -38,-0.2 -39,-0.5 -36,-0.1 0.794 121.8 55.1 -64.0 -31.8 -4.0 20.0 75.8 43 44 A D T 3 S- 0 0 68 -40,-2.0 -1,-0.3 -38,-0.2 -39,-0.1 0.468 125.3-101.2 -82.4 -3.8 -7.5 19.4 74.6 44 45 A G S < S+ 0 0 38 -3,-1.6 -2,-0.1 1,-0.3 2,-0.1 0.312 70.9 148.6 105.0 -6.8 -6.5 15.9 73.4 45 46 A T - 0 0 21 -42,-0.2 -4,-2.6 -5,-0.1 2,-0.4 -0.367 35.3-148.6 -59.9 131.2 -6.1 16.6 69.6 46 47 A L E -D 40 0B 66 -6,-0.2 2,-0.4 -2,-0.1 -6,-0.2 -0.867 11.5-168.4-102.4 136.7 -3.4 14.4 68.0 47 48 A G E -D 39 0B 0 -8,-3.2 -8,-3.1 -2,-0.4 2,-0.4 -0.965 9.4-150.0-122.5 146.1 -1.4 15.7 65.1 48 49 A F E +D 38 0B 12 -2,-0.4 2,-0.3 60,-0.2 -10,-0.2 -0.931 16.8 172.1-122.7 133.8 0.8 13.5 63.0 49 50 A G E -D 37 0B 0 -12,-3.0 -12,-2.6 -2,-0.4 2,-0.4 -0.942 18.7-140.1-137.1 166.2 4.0 14.1 61.0 50 51 A E E -D 36 0B 1 -2,-0.3 2,-0.6 -14,-0.2 -14,-0.2 -0.982 0.7-157.9-129.3 125.8 6.6 12.1 59.2 51 52 A A E +D 35 0B 0 -16,-2.1 -16,-1.9 -2,-0.4 51,-0.1 -0.926 15.3 174.6 -97.7 125.6 10.4 12.5 59.0 52 53 A A - 0 0 1 -2,-0.6 247,-0.5 -18,-0.2 -18,-0.1 -0.542 8.7-178.5-128.1 63.5 11.7 10.8 55.8 53 54 A P - 0 0 3 0, 0.0 -20,-0.2 0, 0.0 3,-0.1 -0.374 12.4-156.5 -66.9 148.7 15.4 11.7 55.9 54 55 A L >>> - 0 0 11 1,-0.2 4,-1.9 7,-0.1 3,-1.2 -0.917 7.7-167.4-132.7 100.4 17.2 10.4 52.9 55 56 A P H 3>5S+ 0 0 57 0, 0.0 4,-1.8 0, 0.0 -1,-0.2 0.900 89.9 55.2 -56.4 -42.7 20.9 10.0 53.5 56 57 A A H 345S+ 0 0 45 1,-0.2 -27,-0.0 2,-0.2 -2,-0.0 0.729 110.6 47.5 -68.7 -20.1 21.7 9.5 49.9 57 58 A F H <45S- 0 0 19 -3,-1.2 -1,-0.2 3,-0.2 -30,-0.0 0.905 141.2 -18.7 -84.1 -48.4 20.0 12.9 49.1 58 59 A N H <5S- 0 0 75 -4,-1.9 -2,-0.2 2,-0.2 -1,-0.0 0.222 93.1 -97.0-150.1 11.5 21.5 15.3 51.7 59 60 A G S < - 0 0 61 -7,-0.1 4,-2.1 -2,-0.1 5,-0.2 -0.727 31.2-108.8-121.5 168.2 19.5 9.8 58.8 62 63 A Q H > S+ 0 0 31 -2,-0.2 4,-2.5 2,-0.2 -1,-0.1 0.961 121.6 39.2 -54.5 -55.7 16.7 8.1 60.8 63 64 A D H > S+ 0 0 115 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.774 113.3 54.5 -66.8 -38.0 18.7 8.3 64.0 64 65 A G H > S+ 0 0 41 2,-0.2 4,-2.1 3,-0.2 -1,-0.2 0.923 112.9 44.8 -59.2 -44.5 20.2 11.8 63.3 65 66 A S H X S+ 0 0 2 -4,-2.1 4,-2.6 2,-0.2 -2,-0.2 0.933 111.4 52.3 -68.4 -44.8 16.6 13.0 62.9 66 67 A R H X S+ 0 0 49 -4,-2.5 4,-1.8 1,-0.2 -1,-0.2 0.927 112.7 45.0 -54.7 -45.7 15.4 11.2 65.9 67 68 A A H X S+ 0 0 57 -4,-2.4 4,-2.1 1,-0.2 -1,-0.2 0.863 111.2 54.0 -70.8 -31.5 18.1 12.8 68.0 68 69 A A H X S+ 0 0 22 -4,-2.1 4,-1.3 2,-0.2 -2,-0.2 0.938 106.8 50.2 -66.7 -46.9 17.5 16.2 66.5 69 70 A A H < S+ 0 0 4 -4,-2.6 4,-0.4 1,-0.2 3,-0.3 0.888 110.8 50.6 -53.4 -45.9 13.7 16.1 67.4 70 71 A V H >< S+ 0 0 34 -4,-1.8 3,-1.1 1,-0.2 -1,-0.2 0.909 109.8 48.9 -60.4 -46.0 14.6 15.1 71.0 71 72 A S H 3< S+ 0 0 92 -4,-2.1 3,-0.3 1,-0.2 -1,-0.2 0.729 113.3 49.9 -60.6 -26.3 17.1 18.1 71.2 72 73 A L T >X S+ 0 0 7 -4,-1.3 3,-1.7 -3,-0.3 4,-0.6 0.468 77.1 106.8 -93.0 -5.2 14.4 20.3 69.8 73 74 A R H X> S+ 0 0 107 -3,-1.1 4,-3.3 -4,-0.4 3,-1.1 0.765 75.8 55.0 -49.5 -32.5 11.6 19.2 72.3 74 75 A E H 34 S+ 0 0 160 -3,-0.3 -1,-0.3 1,-0.3 -2,-0.1 0.768 100.5 57.5 -79.8 -27.5 11.7 22.5 74.3 75 76 A A H <4 S+ 0 0 26 -3,-1.7 -1,-0.3 -4,-0.1 -2,-0.2 0.651 123.0 27.9 -69.9 -10.7 11.1 24.6 71.3 76 77 A V H X< S+ 0 0 1 -3,-1.1 3,-2.3 -4,-0.6 -70,-0.4 0.800 99.9 76.9-118.2 -62.0 7.9 22.5 70.8 77 78 A V T 3< S+ 0 0 18 -4,-3.3 -70,-0.2 1,-0.3 3,-0.1 -0.352 106.9 19.6 -62.5 129.7 6.5 21.1 74.1 78 79 A G T 3 S+ 0 0 41 -72,-3.2 -1,-0.3 1,-0.4 2,-0.2 0.232 100.8 119.1 90.7 -12.9 4.7 23.8 76.0 79 80 A S S < S- 0 0 32 -3,-2.3 -73,-3.3 -73,-0.1 -1,-0.4 -0.497 70.4-108.8 -80.1 156.6 4.3 25.9 72.9 80 81 A D B > -A 5 0A 28 -75,-0.3 3,-1.1 -2,-0.2 -75,-0.3 -0.696 12.7-144.0 -86.1 133.5 0.9 26.9 71.4 81 82 A A G > S+ 0 0 0 -77,-2.9 3,-0.9 -2,-0.4 -1,-0.1 0.730 100.6 67.8 -68.2 -25.5 -0.0 25.2 68.2 82 83 A R G 3 S+ 0 0 49 1,-0.3 3,-0.3 -78,-0.2 -1,-0.3 0.765 93.9 61.6 -61.0 -23.8 -1.6 28.5 67.1 83 84 A A G X> + 0 0 19 -3,-1.1 4,-2.1 1,-0.2 3,-1.5 -0.147 63.9 143.2 -96.6 40.1 2.0 29.9 67.0 84 85 A W H <> + 0 0 6 -3,-0.9 4,-2.3 1,-0.3 -1,-0.2 0.819 69.6 51.9 -54.3 -34.7 3.2 27.4 64.3 85 86 A R H 3> S+ 0 0 25 409,-2.1 4,-1.5 -3,-0.3 -1,-0.3 0.773 108.1 50.8 -73.6 -26.2 5.4 30.0 62.6 86 87 A A H <> S+ 0 0 32 -3,-1.5 4,-2.4 408,-0.7 -2,-0.2 0.866 110.4 50.8 -72.9 -40.9 7.1 30.9 65.9 87 88 A V H X S+ 0 0 6 -4,-2.1 4,-2.6 2,-0.2 -2,-0.2 0.928 112.3 45.7 -59.4 -48.2 7.7 27.2 66.4 88 89 A A H X S+ 0 0 4 -4,-2.3 4,-2.3 2,-0.2 -1,-0.2 0.826 112.5 51.1 -64.3 -37.2 9.2 26.7 62.9 89 90 A R H X S+ 0 0 89 -4,-1.5 4,-2.1 2,-0.2 -1,-0.2 0.928 112.4 47.0 -65.1 -43.1 11.3 29.8 63.3 90 91 A A H X S+ 0 0 41 -4,-2.4 4,-2.1 2,-0.2 -2,-0.2 0.850 112.7 48.1 -71.8 -35.2 12.6 28.5 66.7 91 92 A L H X S+ 0 0 0 -4,-2.6 4,-1.1 2,-0.2 6,-0.3 0.958 112.3 50.2 -65.2 -47.0 13.4 25.0 65.3 92 93 A R H X>S+ 0 0 112 -4,-2.3 5,-1.3 1,-0.2 4,-0.9 0.883 113.0 45.9 -58.8 -36.7 15.2 26.5 62.4 93 94 A E H ><5S+ 0 0 157 -4,-2.1 3,-0.9 1,-0.2 -1,-0.2 0.963 112.2 48.5 -75.5 -45.6 17.3 28.7 64.7 94 95 A A H 3<5S+ 0 0 75 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.582 117.6 45.4 -66.7 -9.7 18.2 26.0 67.2 95 96 A S H ><5S- 0 0 34 -4,-1.1 3,-1.3 -3,-0.3 -1,-0.2 0.509 101.5-128.5-103.5 -16.8 19.1 23.8 64.1 96 97 A G T <<5S- 0 0 69 -3,-0.9 -3,-0.2 -4,-0.9 -4,-0.1 0.696 74.8 -57.6 67.4 20.7 21.1 26.3 62.1 97 98 A G T 3 + 0 0 23 1,-0.1 4,-1.8 3,-0.1 5,-0.2 0.860 60.0 165.6 49.2 49.5 17.6 18.7 60.5 100 101 A G H > + 0 0 1 1,-0.2 4,-1.9 2,-0.2 174,-0.1 0.879 68.8 49.5 -62.5 -42.8 15.1 19.4 57.7 101 102 A A H > S+ 0 0 0 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.852 111.5 48.1 -70.8 -38.7 13.2 16.1 57.9 102 103 A A H > S+ 0 0 2 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.869 112.8 50.0 -64.4 -41.4 12.7 16.3 61.7 103 104 A R H X S+ 0 0 1 -4,-1.8 4,-2.4 2,-0.2 5,-0.2 0.839 109.7 50.2 -69.5 -30.8 11.5 19.9 61.4 104 105 A C H X S+ 0 0 3 -4,-1.9 4,-3.1 168,-0.2 5,-0.2 0.944 108.1 53.2 -73.2 -45.2 9.1 19.0 58.7 105 106 A A H X S+ 0 0 0 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.887 113.2 44.4 -49.9 -46.4 7.7 16.1 60.8 106 107 A I H X S+ 0 0 2 -4,-1.8 4,-2.6 2,-0.2 -2,-0.2 0.954 115.5 44.0 -70.7 -54.1 7.1 18.5 63.7 107 108 A E H X S+ 0 0 4 -4,-2.4 4,-2.6 1,-0.2 5,-0.3 0.876 113.9 53.2 -60.4 -37.5 5.6 21.4 61.8 108 109 A T H X S+ 0 0 4 -4,-3.1 4,-2.4 -5,-0.2 -60,-0.2 0.952 110.2 46.3 -61.8 -45.4 3.5 18.9 59.8 109 110 A A H X S+ 0 0 0 -4,-2.2 4,-2.4 -5,-0.2 -2,-0.2 0.878 113.8 49.3 -63.2 -42.7 2.1 17.3 63.1 110 111 A I H X S+ 0 0 1 -4,-2.6 4,-3.6 2,-0.2 5,-0.2 0.978 114.0 43.7 -60.5 -55.3 1.4 20.8 64.6 111 112 A L H X S+ 0 0 1 -4,-2.6 4,-2.6 1,-0.2 5,-0.3 0.890 112.1 55.0 -58.6 -38.8 -0.5 22.1 61.5 112 113 A D H X S+ 0 0 0 -4,-2.4 4,-2.7 -5,-0.3 -1,-0.2 0.957 113.4 40.8 -58.9 -46.6 -2.3 18.7 61.3 113 114 A A H X S+ 0 0 0 -4,-2.4 4,-1.9 1,-0.2 -2,-0.2 0.930 113.5 53.3 -69.3 -47.5 -3.5 19.2 64.9 114 115 A L H < S+ 0 0 5 -4,-3.6 4,-0.4 -5,-0.2 -1,-0.2 0.932 117.5 36.4 -51.0 -47.6 -4.2 22.8 64.5 115 116 A T H >X>S+ 0 0 0 -4,-2.6 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