==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 06-AUG-09 3IKW . COMPND 2 MOLECULE: HEPARIN LYASE I; . SOURCE 2 ORGANISM_SCIENTIFIC: BACTEROIDES THETAIOTAOMICRON; . AUTHOR M.L.GARRON,M.CYGLER,D.SHAYA . 373 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17669.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 248 66.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 5 1.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 141 37.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 5 1.3 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 . 38 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 18 4.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 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 RESIDUES PER ALPHA HELIX . 1 1 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 . 4 5 2 2 4 3 2 1 2 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 0 0 1 0 0 1 0 1 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 3 A T 0 0 161 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 114.2 7.2 -13.4 7.6 2 4 A A + 0 0 99 2,-0.1 2,-0.5 0, 0.0 0, 0.0 0.544 360.0 104.1-109.2 -11.3 3.8 -15.1 8.3 3 5 A Q S S- 0 0 181 1,-0.1 2,-0.2 3,-0.0 3,-0.1 -0.635 74.8-124.0 -76.9 121.8 3.6 -14.9 12.1 4 6 A T - 0 0 133 -2,-0.5 -2,-0.1 1,-0.1 2,-0.1 -0.477 36.0-107.7 -64.0 128.2 1.3 -12.1 13.2 5 7 A K - 0 0 92 -2,-0.2 2,-0.6 1,-0.1 -1,-0.1 -0.339 21.4-126.7 -63.5 133.1 3.2 -9.8 15.5 6 8 A N + 0 0 103 1,-0.1 4,-0.1 -2,-0.1 3,-0.1 -0.743 30.8 175.7 -74.4 119.1 2.4 -9.9 19.2 7 9 A T + 0 0 116 -2,-0.6 -1,-0.1 1,-0.1 -2,-0.1 0.158 59.1 83.6-113.6 15.5 1.7 -6.3 20.1 8 10 A Q S S+ 0 0 168 1,-0.1 -1,-0.1 3,-0.1 3,-0.1 0.636 83.9 55.5 -88.0 -20.9 0.6 -6.9 23.7 9 11 A T S S+ 0 0 51 1,-0.2 40,-2.8 -3,-0.1 41,-0.6 0.747 112.9 35.6 -87.5 -23.0 4.1 -6.9 25.3 10 12 A L E -A 48 0A 44 38,-0.2 38,-0.2 39,-0.1 -1,-0.2 -0.997 62.0-163.3-135.9 136.9 5.2 -3.5 24.0 11 13 A M E -A 47 0A 88 36,-2.4 36,-2.8 -2,-0.4 -3,-0.1 -0.940 21.5-131.8-123.6 109.3 3.3 -0.3 23.5 12 14 A P E -A 46 0A 58 0, 0.0 2,-0.6 0, 0.0 34,-0.3 -0.308 12.5-160.0 -56.4 138.6 4.8 2.5 21.4 13 15 A L + 0 0 14 32,-2.8 32,-0.1 29,-0.3 17,-0.0 -0.912 22.6 163.4-120.8 98.5 4.8 5.9 22.9 14 16 A T + 0 0 57 -2,-0.6 2,-0.2 30,-0.1 -1,-0.1 0.431 28.6 114.0-107.1 0.8 5.2 8.3 20.0 15 17 A E - 0 0 89 12,-0.1 2,-0.4 13,-0.1 21,-0.4 -0.524 45.7-167.6 -73.6 138.1 4.1 11.7 21.2 16 18 A R - 0 0 43 -2,-0.2 2,-0.4 19,-0.1 21,-0.2 -0.978 9.2-163.2-130.9 141.5 6.9 14.2 21.3 17 19 A V - 0 0 7 19,-2.5 2,-1.3 -2,-0.4 3,-0.1 -0.989 19.8-142.7-124.3 127.7 7.1 17.7 22.9 18 20 A N >> - 0 0 85 -2,-0.4 4,-2.0 1,-0.2 3,-0.9 -0.790 26.5-166.1 -82.2 95.8 9.7 20.3 22.1 19 21 A V T 34 S+ 0 0 1 -2,-1.3 93,-0.8 1,-0.3 70,-0.3 0.765 78.9 53.0 -68.1 -24.0 9.8 21.3 25.8 20 22 A Q T 34 S+ 0 0 59 91,-0.2 91,-2.4 1,-0.1 -1,-0.3 0.816 122.7 28.0 -73.8 -29.8 11.7 24.6 25.2 21 23 A A T <4 S+ 0 0 6 -3,-0.9 2,-0.3 1,-0.2 -2,-0.2 0.523 119.6 38.9-113.1 -8.3 9.2 25.8 22.6 22 24 A D S < S- 0 0 57 -4,-2.0 67,-0.4 87,-0.1 -1,-0.2 -1.000 70.2-118.7-148.0 143.7 5.8 24.2 23.4 23 25 A S - 0 0 7 -2,-0.3 2,-0.4 65,-0.1 67,-0.3 -0.479 38.1-113.5 -72.4 149.4 3.6 23.2 26.3 24 26 A A B -h 90 0B 2 65,-3.2 67,-0.6 -2,-0.1 2,-0.2 -0.723 25.5-133.4 -83.1 133.9 2.8 19.6 26.7 25 27 A R >> - 0 0 131 -2,-0.4 3,-2.2 65,-0.1 4,-0.7 -0.531 24.9-110.8 -82.0 154.5 -0.8 18.6 26.2 26 28 A I G >4 S+ 0 0 144 1,-0.3 3,-1.1 2,-0.2 6,-0.2 0.881 117.4 56.6 -52.9 -40.4 -2.4 16.3 28.7 27 29 A N G 34 S+ 0 0 133 1,-0.3 -1,-0.3 3,-0.0 -12,-0.1 0.290 103.5 54.8 -82.0 12.5 -2.6 13.4 26.2 28 30 A Q G <4 S+ 0 0 34 -3,-2.2 8,-0.4 -14,-0.0 2,-0.3 0.488 84.7 100.1-111.0 -14.3 1.2 13.6 25.6 29 31 A I << - 0 0 40 -3,-1.1 2,-0.5 -4,-0.7 6,-0.2 -0.555 64.6-143.7 -80.5 137.4 2.2 13.2 29.2 30 32 A I B >> S-I 34 0C 14 4,-3.1 3,-2.1 -2,-0.3 4,-1.9 -0.879 74.2 -15.1-108.3 124.0 3.4 9.7 30.3 31 33 A D T 34 S- 0 0 87 -2,-0.5 -1,-0.2 1,-0.3 -2,-0.0 0.747 114.6 -74.0 59.5 26.9 2.6 8.4 33.7 32 34 A G T 34 S+ 0 0 67 -3,-0.2 -1,-0.3 2,-0.2 3,-0.1 0.533 130.9 57.0 68.2 6.7 1.7 11.9 34.9 33 35 A C T <4 S+ 0 0 29 -3,-2.1 2,-0.3 1,-0.2 -2,-0.2 0.505 89.3 62.5-148.3 -4.0 5.3 13.0 35.0 34 36 A W B < -I 30 0C 7 -4,-1.9 -4,-3.1 50,-0.0 2,-0.3 -0.944 43.9-167.7-127.6 150.8 7.2 12.6 31.7 35 37 A V E -J 85 0D 0 50,-1.7 50,-2.9 -2,-0.3 2,-0.3 -0.962 27.1-123.0-124.5 156.5 7.2 13.9 28.2 36 38 A A E -J 84 0D 0 -8,-0.4 -19,-2.5 -21,-0.4 2,-0.3 -0.742 23.5-172.1-100.0 146.2 9.2 12.4 25.3 37 39 A V E +J 83 0D 17 46,-2.7 46,-2.6 -2,-0.3 2,-0.2 -0.961 45.0 31.5-132.4 146.3 11.7 14.2 23.1 38 40 A G E S+J 82 0D 33 -2,-0.3 44,-0.2 44,-0.2 317,-0.0 -0.684 97.4 9.2 108.9-161.2 13.5 13.0 20.0 39 41 A T - 0 0 14 42,-2.5 -2,-0.1 -2,-0.2 44,-0.0 -0.228 54.3-150.3 -62.2 142.0 12.7 10.7 17.1 40 42 A N + 0 0 103 4,-0.1 -1,-0.1 -24,-0.0 42,-0.1 0.207 43.7 139.7-102.0 17.4 9.0 9.4 17.0 41 43 A K >> - 0 0 54 1,-0.1 3,-1.9 26,-0.1 4,-0.6 -0.282 63.8-117.2 -54.9 143.3 9.6 6.0 15.3 42 44 A P T 34 S+ 0 0 74 0, 0.0 3,-0.4 0, 0.0 -29,-0.3 0.862 112.7 48.8 -58.2 -34.7 7.3 3.5 17.0 43 45 A H T 34 S+ 0 0 34 1,-0.2 3,-0.2 -31,-0.1 19,-0.1 0.571 89.7 84.5 -79.0 -7.5 10.2 1.4 18.3 44 46 A A T <4 S+ 0 0 0 -3,-1.9 18,-2.2 1,-0.3 2,-0.4 0.921 106.1 9.1 -66.7 -44.5 12.1 4.3 19.8 45 47 A I E < S+ B 0 61A 0 -4,-0.6 -32,-2.8 -3,-0.4 2,-0.4 -0.982 75.0 167.5-137.2 127.1 10.2 4.4 23.1 46 48 A Q E -AB 12 60A 22 14,-2.3 14,-3.1 -2,-0.4 2,-0.4 -0.998 38.1-119.3-140.0 141.5 7.8 1.7 24.2 47 49 A R E -AB 11 59A 43 -36,-2.8 -36,-2.4 -2,-0.4 2,-0.6 -0.673 34.6-143.9 -74.7 133.3 6.1 0.8 27.4 48 50 A D E +AB 10 58A 15 10,-3.1 10,-1.7 -2,-0.4 -38,-0.2 -0.910 23.4 179.2-113.1 110.8 7.3 -2.8 28.3 49 51 A F E S+ 0 0 96 -40,-2.8 3,-0.2 -2,-0.6 -39,-0.1 0.448 81.2 52.4 -89.8 -1.7 4.7 -5.1 30.0 50 52 A T E S+ 0 0 101 -41,-0.6 2,-1.3 1,-0.2 -1,-0.1 0.842 101.8 54.9-101.4 -45.7 7.1 -8.0 30.1 51 53 A N E S- 0 0 30 -42,-0.2 7,-0.5 7,-0.1 -1,-0.2 -0.686 80.8-172.6 -91.4 87.0 10.2 -6.5 31.8 52 54 A L E - B 0 57A 78 -2,-1.3 2,-0.5 -3,-0.2 3,-0.1 -0.529 16.0-154.0 -84.8 145.0 8.5 -5.1 35.0 53 55 A F E > S- B 0 56A 49 3,-3.0 3,-2.0 -2,-0.2 317,-0.1 -0.991 84.4 -12.0-116.5 124.2 10.3 -3.0 37.5 54 56 A D T 3 S- 0 0 95 -2,-0.5 -1,-0.2 1,-0.3 316,-0.0 0.905 131.5 -56.2 52.6 42.3 8.9 -3.1 41.0 55 57 A G T 3 S+ 0 0 66 1,-0.2 -1,-0.3 -3,-0.1 -3,-0.1 0.423 120.1 99.9 74.2 0.9 5.9 -4.9 39.5 56 58 A K E < S-B 53 0A 47 -3,-2.0 -3,-3.0 1,-0.1 -1,-0.2 -0.822 83.2 -84.1-119.3 157.4 5.1 -2.2 37.0 57 59 A P E -B 52 0A 48 0, 0.0 -8,-0.2 0, 0.0 2,-0.2 -0.197 44.0-151.4 -56.8 143.8 5.8 -1.7 33.2 58 60 A S E -B 48 0A 0 -10,-1.7 -10,-3.1 -7,-0.5 2,-0.5 -0.485 19.8-100.9-105.4-176.5 9.2 -0.3 32.4 59 61 A Y E -BC 47 368A 13 309,-2.5 309,-2.4 -12,-0.2 2,-0.6 -0.943 26.1-157.7-113.3 124.4 10.3 1.8 29.4 60 62 A R E -BC 46 367A 55 -14,-3.1 -14,-2.3 -2,-0.5 2,-0.4 -0.871 10.0-167.3-103.0 122.3 12.2 0.2 26.5 61 63 A F E +BC 45 366A 0 305,-2.9 305,-1.6 -2,-0.6 2,-0.3 -0.896 9.5 175.7-108.4 139.8 14.3 2.6 24.4 62 64 A E E - C 0 365A 28 -18,-2.2 2,-0.5 -2,-0.4 303,-0.2 -0.961 17.7-177.2-148.5 129.0 15.8 1.7 21.0 63 65 A L E - C 0 364A 0 301,-2.7 301,-2.3 -2,-0.3 2,-0.1 -0.992 18.6-153.1-116.7 125.8 17.7 3.3 18.3 64 66 A K > - 0 0 73 -2,-0.5 3,-1.8 299,-0.2 4,-0.1 -0.320 39.0 -91.6 -82.5 176.2 18.5 1.3 15.2 65 67 A T T 3 S+ 0 0 69 1,-0.3 3,-0.5 2,-0.1 -1,-0.1 0.862 127.2 47.8 -59.1 -36.2 21.5 2.0 13.0 66 68 A E T 3 S+ 0 0 135 1,-0.2 -1,-0.3 3,-0.0 295,-0.0 0.426 86.7 94.6 -84.1 1.8 19.5 4.3 10.8 67 69 A D < + 0 0 8 -3,-1.8 2,-0.6 294,-0.1 14,-0.4 0.261 42.8 118.1 -90.1 11.0 17.9 6.3 13.6 68 70 A N + 0 0 23 -3,-0.5 12,-0.3 12,-0.2 293,-0.0 -0.702 28.3 163.1 -72.6 118.0 20.2 9.3 13.9 69 71 A T + 0 0 81 10,-0.7 2,-0.3 -2,-0.6 11,-0.2 0.362 46.5 79.9-116.1 0.5 18.0 12.2 13.1 70 72 A L E S-S 79 0E 64 9,-2.6 9,-2.4 0, 0.0 2,-0.3 -0.845 76.9-118.6-115.7 147.9 20.1 15.1 14.4 71 73 A E E -S 78 0E 92 -2,-0.3 7,-0.3 7,-0.2 2,-0.1 -0.646 30.8-147.8 -80.2 138.1 23.1 16.9 13.0 72 74 A G - 0 0 19 5,-2.9 5,-0.1 -2,-0.3 4,-0.1 -0.199 31.4 -84.5 -93.6-167.7 26.3 16.6 15.1 73 75 A Y S S+ 0 0 169 5,-0.1 2,-0.2 -2,-0.1 3,-0.1 0.964 106.6 47.1 -68.6 -58.2 29.1 19.1 15.5 74 76 A A S > S- 0 0 55 1,-0.1 3,-2.4 4,-0.1 -2,-0.3 -0.587 103.1 -87.9 -89.4 149.4 31.4 18.5 12.5 75 77 A K T 3 S+ 0 0 114 1,-0.3 -1,-0.1 -2,-0.2 3,-0.1 -0.306 117.1 28.0 -58.1 129.7 30.0 18.2 9.0 76 78 A G T 3 S+ 0 0 75 1,-0.4 2,-0.3 -4,-0.1 -1,-0.3 0.210 95.5 116.9 101.7 -13.6 29.1 14.6 8.3 77 79 A E < - 0 0 21 -3,-2.4 -5,-2.9 -5,-0.1 -1,-0.4 -0.667 40.3-177.1 -89.8 141.4 28.3 13.8 12.0 78 80 A T E -S 71 0E 51 -2,-0.3 281,-0.4 -7,-0.3 2,-0.3 -0.874 9.0-159.3-128.7 165.1 24.9 12.8 13.2 79 81 A K E -S 70 0E 46 -9,-2.4 -9,-2.6 -2,-0.3 -10,-0.7 -0.944 8.6-143.9-138.3 162.5 23.4 12.1 16.6 80 82 A G E - K 0 356D 0 276,-1.6 276,-2.8 -2,-0.3 2,-0.4 -0.956 15.9-173.0-130.8 144.5 20.3 10.2 17.6 81 83 A R E + K 0 355D 49 -14,-0.4 -42,-2.5 -2,-0.4 2,-0.3 -0.981 22.8 155.7-144.9 133.9 17.9 10.9 20.5 82 84 A A E +JK 38 354D 0 272,-2.7 272,-2.9 -2,-0.4 2,-0.3 -0.809 34.0 146.3-148.0 108.2 14.9 9.3 22.2 83 85 A E E -JK 37 353D 0 -46,-2.6 -46,-2.7 -2,-0.3 2,-0.4 -0.926 44.9-126.2-139.4 158.9 14.5 10.5 25.8 84 86 A F E -JK 36 352D 0 268,-2.9 268,-1.6 -2,-0.3 2,-0.4 -0.932 24.7-152.0-101.1 139.8 12.0 11.3 28.5 85 87 A S E -JK 35 351D 0 -50,-2.9 -50,-1.7 -2,-0.4 266,-0.2 -0.934 12.2-159.8-108.2 134.0 12.2 14.8 30.2 86 88 A Y S S+ 0 0 48 264,-2.5 2,-0.5 -2,-0.4 265,-0.1 0.523 79.3 70.9 -83.5 -8.4 11.1 15.3 33.7 87 89 A C + 0 0 0 263,-0.4 2,-0.3 -52,-0.1 30,-0.2 -0.950 59.0 121.3-117.0 125.4 10.8 19.0 33.0 88 90 A Y B -T 116 0F 8 28,-1.0 28,-0.8 -2,-0.5 2,-0.3 -0.946 47.6-120.6-166.3 159.4 8.1 20.5 30.8 89 91 A A - 0 0 0 -67,-0.4 -65,-3.2 -70,-0.3 2,-0.2 -0.811 19.8-158.4-105.0 156.9 5.2 23.1 31.0 90 92 A T B > -h 24 0B 28 -2,-0.3 3,-1.6 -67,-0.3 4,-0.3 -0.735 38.9 -97.6-119.7 172.9 1.6 22.5 30.5 91 93 A S G > S+ 0 0 85 -67,-0.6 3,-1.9 1,-0.3 4,-0.2 0.857 122.2 64.6 -53.9 -40.0 -1.2 24.9 29.6 92 94 A D G > S+ 0 0 117 1,-0.3 3,-0.7 2,-0.2 -1,-0.3 0.696 90.3 66.4 -62.0 -19.2 -2.1 25.0 33.3 93 95 A D G < S+ 0 0 63 -3,-1.6 -1,-0.3 1,-0.2 -2,-0.2 0.589 99.7 50.1 -77.0 -12.7 1.3 26.6 34.0 94 96 A F G X S+ 0 0 23 -3,-1.9 3,-1.6 -4,-0.3 -1,-0.2 0.289 78.6 133.9-108.1 8.6 0.3 29.8 32.1 95 97 A R T < S+ 0 0 87 -3,-0.7 -3,-0.0 1,-0.2 -4,-0.0 -0.295 71.3 19.5 -55.5 135.8 -3.0 30.3 33.9 96 98 A G T 3 S+ 0 0 86 1,-0.3 -1,-0.2 3,-0.0 3,-0.1 0.323 98.5 114.6 88.5 -8.4 -3.5 33.8 35.1 97 99 A L S < S- 0 0 81 -3,-1.6 -1,-0.3 1,-0.1 5,-0.1 -0.587 76.6 -83.0 -94.8 157.3 -1.0 35.4 32.7 98 100 A P > - 0 0 85 0, 0.0 3,-1.7 0, 0.0 4,-0.5 -0.142 45.7-107.4 -52.9 152.1 -1.6 37.8 29.9 99 101 A A T 3> S+ 0 0 96 1,-0.3 4,-0.5 2,-0.1 3,-0.3 0.787 116.2 51.7 -55.2 -33.5 -2.6 36.2 26.6 100 102 A D H 3> S+ 0 0 73 1,-0.2 4,-2.3 2,-0.1 -1,-0.3 0.564 84.5 87.2 -86.1 -6.6 0.8 36.9 24.9 101 103 A V H <> S+ 0 0 33 -3,-1.7 4,-2.0 1,-0.2 -1,-0.2 0.936 90.4 45.8 -61.5 -48.3 3.0 35.4 27.6 102 104 A Y H > S+ 0 0 35 -4,-0.5 4,-2.1 -3,-0.3 -1,-0.2 0.945 112.7 49.8 -61.2 -47.7 2.9 31.8 26.3 103 105 A Q H X S+ 0 0 106 -4,-0.5 4,-1.9 1,-0.2 -1,-0.2 0.898 111.5 48.9 -62.0 -35.2 3.5 32.9 22.7 104 106 A K H X S+ 0 0 38 -4,-2.3 4,-2.2 1,-0.2 -1,-0.2 0.844 108.1 54.7 -70.9 -29.9 6.5 35.0 23.7 105 107 A A H <>S+ 0 0 4 -4,-2.0 5,-2.5 -5,-0.2 6,-0.6 0.852 106.4 52.8 -68.1 -33.9 7.8 32.1 25.8 106 108 A Q H ><5S+ 0 0 45 -4,-2.1 3,-0.8 3,-0.2 -2,-0.2 0.941 110.3 46.6 -63.2 -45.4 7.6 30.0 22.6 107 109 A I H 3<5S+ 0 0 48 -4,-1.9 -2,-0.2 1,-0.3 -1,-0.2 0.891 117.2 42.3 -66.7 -39.0 9.7 32.6 20.7 108 110 A T T 3<5S- 0 0 0 -4,-2.2 46,-0.6 -5,-0.1 -1,-0.3 0.448 109.2-125.0 -84.3 -2.0 12.3 32.9 23.4 109 111 A K T < 5S+ 0 0 80 -3,-0.8 -3,-0.2 -4,-0.5 -88,-0.2 0.873 75.3 123.1 56.4 44.4 12.3 29.1 23.9 110 112 A T < + 0 0 10 -5,-2.5 3,-0.5 -6,-0.1 4,-0.3 0.032 25.6 116.1-118.3 24.8 11.5 29.5 27.6 111 113 A V S > S+ 0 0 0 -91,-2.4 3,-2.2 -6,-0.6 -91,-0.2 0.962 75.2 49.1 -62.4 -51.9 8.4 27.5 27.8 112 114 A Y G > S+ 0 0 10 -93,-0.8 3,-1.9 1,-0.3 -1,-0.2 0.696 92.7 76.9 -67.6 -14.6 9.6 24.8 30.2 113 115 A H G 3 S+ 0 0 44 -3,-0.5 -1,-0.3 1,-0.3 -2,-0.2 0.672 93.9 54.7 -61.7 -15.5 11.0 27.4 32.6 114 116 A H G < S+ 0 0 73 -3,-2.2 -1,-0.3 -4,-0.3 -2,-0.2 0.421 102.4 78.7 -95.3 -1.4 7.4 27.8 33.6 115 117 A G S < S- 0 0 19 -3,-1.9 3,-0.3 1,-0.2 -26,-0.2 -0.402 81.7 -89.7-106.5-179.1 6.9 24.1 34.4 116 118 A K B S+T 88 0F 72 -28,-0.8 -28,-1.0 1,-0.2 -1,-0.2 -0.315 87.7 57.4 -78.2 165.6 7.7 21.5 37.0 117 119 A G S S+ 0 0 13 1,-0.3 233,-0.5 -30,-0.2 2,-0.3 0.568 71.0 115.0 97.2 11.8 10.8 19.4 37.3 118 120 A A E -L 349 0D 35 -3,-0.3 -1,-0.3 231,-0.1 231,-0.2 -0.837 50.4-144.9-108.2 152.0 13.7 21.8 37.5 119 121 A C E -L 348 0D 0 229,-2.7 229,-2.4 -2,-0.3 3,-0.1 -0.959 26.6-115.3-118.6 134.5 16.1 22.4 40.4 120 122 A P > - 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