==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 23-APR-01 1IIG . COMPND 2 MOLECULE: TRIOSEPHOSPHATE ISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: TRYPANOSOMA BRUCEI BRUCEI; . AUTHOR M.E.NOBLE,R.K.WIERENGA,A.M.LAMBEIR,F.R.OPPERDOES, . 498 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19157.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 380 76.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 77 15.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.8 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 . 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 . 54 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 64 12.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 161 32.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 1.8 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 4 7 3 0 0 0 0 0 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 5 1 1 6 5 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 . 2 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 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 0 183 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 118.6 28.7 56.7 20.9 2 3 A K - 0 0 72 1,-0.1 202,-0.1 202,-0.0 204,-0.1 -0.847 360.0-107.9-114.9 155.6 29.6 53.4 19.2 3 4 A P - 0 0 33 0, 0.0 -1,-0.1 0, 0.0 201,-0.1 -0.050 64.8 -57.8 -61.3-179.5 29.7 52.2 15.6 4 5 A Q - 0 0 58 200,-0.1 32,-0.1 1,-0.1 224,-0.1 -0.369 62.9-125.3 -63.6 121.4 27.2 49.7 14.3 5 6 A P - 0 0 12 0, 0.0 32,-2.1 0, 0.0 2,-0.4 -0.246 18.3-148.9 -65.9 166.3 27.3 46.5 16.4 6 7 A I E -ab 37 229A 0 222,-1.2 224,-1.9 30,-0.2 2,-0.7 -0.993 9.1-164.3-138.1 124.8 27.9 43.0 14.9 7 8 A A E -ab 38 230A 0 30,-2.4 32,-3.0 -2,-0.4 2,-0.4 -0.943 20.1-173.2-111.6 103.0 26.6 39.7 16.3 8 9 A A E -ab 39 231A 2 222,-3.2 224,-2.9 -2,-0.7 2,-0.7 -0.831 12.7-157.0 -97.5 133.3 28.6 37.1 14.6 9 10 A A E -ab 40 232A 0 30,-2.8 32,-2.8 -2,-0.4 2,-1.0 -0.917 2.8-164.7-113.0 108.5 27.8 33.4 14.9 10 11 A N E -a 41 0A 1 222,-4.1 226,-0.2 -2,-0.7 227,-0.2 -0.847 6.0-176.3 -94.0 100.9 30.7 31.1 14.3 11 12 A W - 0 0 1 30,-2.4 -1,-0.2 -2,-1.0 3,-0.1 0.600 21.7-167.3 -74.0 -8.4 29.1 27.8 13.8 12 13 A K - 0 0 39 29,-0.3 2,-1.4 1,-0.2 -1,-0.2 -0.161 57.6 -24.3 52.9-152.2 32.5 26.2 13.5 13 14 A C B S+I 321 0B 0 308,-1.5 308,-1.6 -3,-0.1 2,-0.3 -0.602 112.5 100.5 -94.0 71.5 32.7 22.7 12.2 14 15 A N + 0 0 46 -2,-1.4 29,-0.3 306,-0.2 2,-0.1 -0.984 37.7 69.4-146.4 161.5 29.2 21.7 13.3 15 16 A G - 0 0 23 -2,-0.3 2,-0.3 27,-0.1 3,-0.1 -0.274 42.3-131.6 114.9 160.3 25.7 21.2 12.1 16 17 A S > - 0 0 36 1,-0.1 4,-1.9 -2,-0.1 5,-0.2 -0.811 36.7-105.5-138.3 166.2 23.3 19.1 10.0 17 18 A Q H > S+ 0 0 79 -2,-0.3 4,-2.6 2,-0.2 5,-0.2 0.963 120.4 45.1 -61.1 -50.4 20.8 20.1 7.5 18 19 A Q H > S+ 0 0 127 2,-0.2 4,-1.9 1,-0.2 3,-0.2 0.983 115.7 43.3 -53.9 -63.5 18.0 19.4 9.9 19 20 A S H > S+ 0 0 57 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.890 118.0 46.7 -55.6 -40.3 19.4 21.0 13.0 20 21 A L H X S+ 0 0 1 -4,-1.9 4,-2.7 1,-0.2 -1,-0.2 0.865 104.7 58.4 -69.4 -39.4 20.6 24.0 11.0 21 22 A S H X S+ 0 0 17 -4,-2.6 4,-2.0 1,-0.2 -1,-0.2 0.901 106.9 50.7 -55.4 -44.3 17.4 24.5 9.1 22 23 A E H X S+ 0 0 109 -4,-1.9 4,-1.7 2,-0.2 -1,-0.2 0.881 109.7 47.5 -58.5 -51.7 15.6 24.9 12.5 23 24 A L H X S+ 0 0 16 -4,-1.4 4,-2.2 2,-0.2 3,-0.3 0.938 108.7 55.1 -55.4 -51.1 18.0 27.5 13.8 24 25 A I H X S+ 0 0 0 -4,-2.7 4,-2.1 1,-0.3 5,-0.2 0.907 108.9 51.3 -48.2 -46.3 17.8 29.5 10.5 25 26 A D H X S+ 0 0 67 -4,-2.0 4,-0.7 1,-0.2 -1,-0.3 0.879 105.9 51.2 -60.2 -45.9 14.0 29.5 11.1 26 27 A L H X S+ 0 0 62 -4,-1.7 4,-1.3 -3,-0.3 3,-0.4 0.895 111.7 52.1 -58.7 -35.2 14.3 30.8 14.7 27 28 A F H < S+ 0 0 0 -4,-2.2 3,-0.3 1,-0.2 -2,-0.2 0.913 103.0 51.6 -71.2 -50.3 16.5 33.5 13.3 28 29 A N H < S+ 0 0 41 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.595 108.0 57.4 -59.2 -20.6 14.2 34.8 10.5 29 30 A S H < S+ 0 0 90 -4,-0.7 -1,-0.2 -3,-0.4 -2,-0.2 0.864 82.3 109.3 -77.3 -42.3 11.5 35.1 13.1 30 31 A T < - 0 0 15 -4,-1.3 2,-0.8 -3,-0.3 -3,-0.0 0.055 64.3-140.9 -41.2 127.6 13.5 37.3 15.4 31 32 A S + 0 0 81 2,-0.0 2,-0.5 0, 0.0 -1,-0.1 -0.923 23.9 179.5 -95.4 111.4 12.4 40.9 15.6 32 33 A I + 0 0 10 -2,-0.8 4,-0.1 1,-0.1 26,-0.0 -0.992 7.1 176.7-116.5 116.6 15.5 43.0 15.7 33 34 A N + 0 0 152 -2,-0.5 2,-0.2 2,-0.1 -1,-0.1 0.556 52.8 71.1 -98.7 -12.9 14.6 46.8 15.9 34 35 A H S S- 0 0 41 215,-0.2 2,-1.0 1,-0.1 215,-0.0 -0.597 94.7 -85.6-101.5 167.8 18.0 48.4 16.1 35 36 A D + 0 0 112 -2,-0.2 2,-0.3 2,-0.0 -2,-0.1 -0.554 69.4 142.5 -73.9 103.9 20.9 48.9 13.7 36 37 A V - 0 0 4 -2,-1.0 2,-0.6 -32,-0.1 -30,-0.2 -0.974 47.7-134.0-141.6 148.8 22.9 45.7 14.1 37 38 A Q E -a 6 0A 37 -32,-2.1 -30,-2.4 -2,-0.3 2,-0.4 -0.956 22.2-162.9-102.8 104.6 24.9 43.5 11.6 38 39 A C E -ac 7 59A 0 20,-2.3 22,-1.8 -2,-0.6 2,-0.4 -0.769 7.2-169.5 -90.6 128.5 24.0 39.8 12.2 39 40 A V E -ac 8 60A 0 -32,-3.0 -30,-2.8 -2,-0.4 2,-0.5 -0.985 11.6-165.1-127.2 125.2 26.5 37.4 10.7 40 41 A V E -ac 9 61A 0 20,-1.7 22,-1.9 -2,-0.4 2,-0.7 -0.934 8.7-165.4-106.5 113.9 26.0 33.7 10.3 41 42 A A E +ac 10 62A 1 -32,-2.8 -30,-2.4 -2,-0.5 -29,-0.3 -0.895 16.6 175.6-106.8 104.7 29.2 31.9 9.5 42 43 A S E - c 0 63A 0 20,-1.3 22,-0.6 -2,-0.7 5,-0.1 -0.565 36.5 -83.6-103.1 167.2 28.7 28.4 8.3 43 44 A T - 0 0 3 -29,-0.3 4,-0.2 -2,-0.2 -1,-0.2 -0.166 46.3-107.9 -54.3 156.9 30.8 25.5 7.0 44 45 A F S > S+ 0 0 9 1,-0.2 3,-0.9 281,-0.2 4,-0.4 0.861 120.4 56.2 -57.8 -39.5 31.6 25.6 3.3 45 46 A V T 3 S+ 0 0 4 1,-0.2 4,-0.3 2,-0.1 3,-0.3 0.851 107.6 47.1 -67.0 -26.9 29.1 22.7 2.8 46 47 A H T 3> S+ 0 0 1 1,-0.2 4,-2.3 2,-0.1 -1,-0.2 0.301 82.4 97.4 -96.0 -2.8 26.2 24.6 4.4 47 48 A L H <> S+ 0 0 0 -3,-0.9 4,-3.1 -4,-0.2 -1,-0.2 0.964 83.4 47.9 -51.4 -56.7 26.7 27.8 2.6 48 49 A A H > S+ 0 0 18 -4,-0.4 4,-1.8 -3,-0.3 5,-0.2 0.898 113.4 46.9 -51.4 -53.4 24.0 27.1 -0.1 49 50 A M H > S+ 0 0 19 -4,-0.3 4,-2.1 2,-0.2 5,-0.2 0.971 114.7 46.9 -55.9 -52.3 21.4 26.0 2.3 50 51 A T H X S+ 0 0 0 -4,-2.3 4,-2.6 1,-0.2 -2,-0.2 0.915 110.2 54.1 -56.1 -46.8 22.0 28.9 4.6 51 52 A K H < S+ 0 0 76 -4,-3.1 -1,-0.2 1,-0.2 -2,-0.2 0.834 114.1 39.6 -44.3 -63.8 22.0 31.4 1.6 52 53 A E H < S+ 0 0 167 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.807 121.4 42.9 -52.2 -50.9 18.5 30.2 0.3 53 54 A R H < S+ 0 0 102 -4,-2.1 2,-0.5 -5,-0.2 -2,-0.2 0.708 93.2 82.0 -82.4 -33.4 16.9 29.8 3.8 54 55 A L < + 0 0 20 -4,-2.6 -29,-0.1 -5,-0.2 7,-0.1 -0.727 44.1 155.2 -76.6 125.6 18.1 33.0 5.6 55 56 A S + 0 0 92 -2,-0.5 -1,-0.2 -31,-0.2 -4,-0.0 0.511 23.4 124.9-126.3 -19.4 15.8 35.8 4.7 56 57 A H > - 0 0 23 1,-0.2 3,-1.6 2,-0.1 -28,-0.1 -0.192 61.8-133.9 -50.3 128.8 16.1 38.1 7.6 57 58 A P T 3 S+ 0 0 126 0, 0.0 -1,-0.2 0, 0.0 -29,-0.0 0.757 102.8 52.1 -59.6 -25.9 17.1 41.6 6.4 58 59 A K T 3 S+ 0 0 56 -21,-0.1 -20,-2.3 -26,-0.0 2,-0.4 0.463 93.0 90.3 -89.3 1.0 19.8 41.9 9.1 59 60 A F E < +c 38 0A 17 -3,-1.6 2,-0.3 -22,-0.1 -20,-0.2 -0.847 47.2 173.2-103.1 134.6 21.5 38.6 8.4 60 61 A V E -c 39 0A 48 -22,-1.8 -20,-1.7 -2,-0.4 2,-0.2 -0.961 28.8-116.8-132.9 151.2 24.5 38.2 6.0 61 62 A I E -c 40 0A 21 -2,-0.3 27,-0.5 -22,-0.2 28,-0.4 -0.547 25.6-172.8 -95.3 146.3 26.5 35.0 5.5 62 63 A A E -c 41 0A 0 -22,-1.9 -20,-1.3 -2,-0.2 2,-0.3 -0.927 19.5-132.5-128.7 157.5 30.2 34.5 6.1 63 64 A A E -cd 42 90A 0 26,-1.3 28,-2.3 -2,-0.3 -20,-0.1 -0.716 20.1-130.4-102.9 158.9 32.6 31.7 5.4 64 65 A Q S S- 0 0 3 -22,-0.6 2,-0.3 -2,-0.3 30,-0.3 0.467 78.7 -13.0 -90.8 0.2 34.9 30.5 8.2 65 66 A N + 0 0 1 260,-0.1 2,-0.3 27,-0.1 -1,-0.2 -0.954 58.7 178.0 179.7 172.4 38.1 30.6 6.2 66 67 A A - 0 0 1 -2,-0.3 2,-0.3 -3,-0.1 12,-0.2 -0.918 23.9-122.1 176.5 155.7 39.7 30.9 2.7 67 68 A I B -j 78 0C 18 10,-2.0 12,-2.1 -2,-0.3 -2,-0.0 -0.764 29.7-118.7-105.8 163.2 42.9 31.0 0.7 68 69 A A S S+ 0 0 32 -2,-0.3 2,-0.3 10,-0.2 10,-0.1 0.785 83.9 27.7 -69.7 -43.8 43.8 33.9 -1.6 69 70 A K S S- 0 0 140 10,-0.1 2,-0.2 9,-0.1 -2,-0.1 -0.850 74.5-116.1-122.8 164.4 44.1 32.4 -5.1 70 71 A S + 0 0 43 -2,-0.3 2,-0.3 8,-0.1 194,-0.2 -0.443 62.5 83.9 -94.2 167.6 42.7 29.4 -6.9 71 72 A G B S-K 263 0D 17 192,-3.2 2,-1.3 -2,-0.2 192,-1.2 -0.981 84.3 -2.9 139.0-155.1 44.7 26.5 -8.1 72 73 A A S S+ 0 0 34 -2,-0.3 2,-0.1 190,-0.2 190,-0.1 -0.683 78.2 120.1 -89.9 87.9 46.2 23.3 -6.8 73 74 A F > - 0 0 54 -2,-1.3 3,-2.2 3,-0.1 -2,-0.1 -0.791 52.4-151.6-147.5 75.0 45.2 23.3 -3.1 74 75 A T T 3 S+ 0 0 0 1,-0.3 3,-0.1 188,-0.2 -2,-0.1 -0.345 80.1 17.0 -60.3 129.1 43.1 20.2 -2.7 75 76 A G T 3 S+ 0 0 7 1,-0.4 -1,-0.3 240,-0.1 2,-0.2 0.285 104.2 110.4 93.8 -13.7 40.5 20.6 0.1 76 77 A E < - 0 0 6 -3,-2.2 -1,-0.4 238,-0.1 2,-0.3 -0.523 55.5-146.1 -93.3 164.5 40.9 24.4 0.2 77 78 A V - 0 0 0 -2,-0.2 -10,-2.0 -3,-0.1 2,-0.1 -0.998 18.1-146.6-131.3 127.0 38.4 27.1 -0.9 78 79 A S B > -j 67 0C 0 -2,-0.3 4,-2.4 -12,-0.2 -10,-0.2 -0.446 24.0-113.0 -98.5 165.3 39.5 30.4 -2.4 79 80 A L H > S+ 0 0 5 -12,-2.1 4,-2.5 1,-0.2 5,-0.2 0.924 117.2 52.3 -61.9 -46.0 38.4 34.0 -2.3 80 81 A P H > S+ 0 0 59 0, 0.0 4,-2.6 0, 0.0 -1,-0.2 0.907 109.3 51.2 -53.1 -45.0 37.4 34.0 -6.0 81 82 A I H > S+ 0 0 1 1,-0.2 4,-1.8 2,-0.2 -2,-0.2 0.944 113.8 43.9 -56.0 -48.5 35.3 30.9 -5.4 82 83 A L H <>S+ 0 0 0 -4,-2.4 5,-2.2 1,-0.2 -1,-0.2 0.854 112.4 52.2 -65.4 -40.3 33.5 32.5 -2.5 83 84 A K H ><5S+ 0 0 109 -4,-2.5 3,-1.4 1,-0.2 -2,-0.2 0.918 109.3 48.5 -65.7 -44.6 33.1 35.8 -4.3 84 85 A D H 3<5S+ 0 0 68 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.836 108.6 57.2 -58.2 -39.7 31.5 34.1 -7.4 85 86 A F T 3<5S- 0 0 8 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.495 121.2-106.9 -71.8 -9.9 29.3 32.2 -4.9 86 87 A G T < 5S+ 0 0 56 -3,-1.4 2,-0.5 1,-0.3 -3,-0.2 0.827 72.1 137.5 84.4 31.7 27.9 35.4 -3.4 87 88 A V < + 0 0 2 -5,-2.2 -1,-0.3 1,-0.1 -25,-0.1 -0.930 19.8 170.4-107.0 120.9 29.6 35.4 -0.1 88 89 A N + 0 0 70 -27,-0.5 33,-2.2 -2,-0.5 2,-0.3 0.224 56.2 73.7-111.8 12.1 30.9 38.9 0.9 89 90 A W E + e 0 121A 20 -28,-0.4 -26,-1.3 31,-0.2 2,-0.3 -0.964 55.2 179.9-128.9 153.2 31.9 38.1 4.5 90 91 A I E -de 63 122A 0 31,-1.5 33,-3.2 -2,-0.3 2,-0.8 -0.982 26.2-142.2-155.0 134.6 34.8 36.1 6.0 91 92 A V E - e 0 123A 2 -28,-2.3 2,-0.5 -2,-0.3 33,-0.2 -0.838 31.7-171.3 -92.2 118.7 36.2 35.0 9.2 92 93 A L E + e 0 124A 1 31,-2.7 33,-2.5 -2,-0.8 -27,-0.1 -0.940 52.3 2.8-115.3 137.1 40.0 35.2 9.0 93 94 A G S S- 0 0 1 -2,-0.5 -1,-0.2 31,-0.2 5,-0.1 0.839 71.2-176.1 73.4 43.0 42.7 33.9 11.4 94 95 A H >> - 0 0 6 -30,-0.3 4,-1.5 -3,-0.2 3,-1.0 -0.254 37.0-110.6 -64.5 154.3 40.7 32.3 14.1 95 96 A S H 3> S+ 0 0 20 1,-0.3 4,-1.5 2,-0.2 5,-0.2 0.819 117.1 54.8 -52.1 -39.0 42.5 30.9 17.2 96 97 A E H 3> S+ 0 0 16 1,-0.2 4,-2.1 2,-0.2 -1,-0.3 0.755 109.6 47.4 -73.1 -27.2 41.7 27.3 16.3 97 98 A R H <> S+ 0 0 4 -3,-1.0 4,-1.4 2,-0.2 6,-1.0 0.756 108.4 52.1 -82.9 -33.6 43.3 27.8 13.0 98 99 A R H < S+ 0 0 46 -4,-1.5 -2,-0.2 4,-0.2 4,-0.2 0.758 118.6 41.2 -69.8 -30.1 46.5 29.5 14.3 99 100 A A H < S+ 0 0 68 -4,-1.5 3,-0.4 -5,-0.2 -2,-0.2 0.961 128.6 22.1 -78.3 -68.4 46.8 26.5 16.6 100 101 A Y H < S+ 0 0 136 -4,-2.1 -3,-0.2 1,-0.2 -2,-0.1 0.671 126.5 41.9 -81.1 -20.6 45.9 23.5 14.5 101 102 A Y S < S- 0 0 58 -4,-1.4 -1,-0.2 -5,-0.2 -3,-0.1 0.128 103.8-106.3-122.9 21.3 46.5 24.7 10.9 102 103 A G + 0 0 48 -3,-0.4 2,-1.2 -4,-0.2 -4,-0.2 0.795 50.8 168.0 66.4 38.1 49.7 26.7 10.9 103 104 A E - 0 0 15 -6,-1.0 -1,-0.2 -9,-0.1 -2,-0.0 -0.651 13.7-170.1 -89.3 90.2 48.4 30.3 10.6 104 105 A T > - 0 0 57 -2,-1.2 4,-1.8 1,-0.1 5,-0.2 -0.124 39.7-101.9 -64.6 171.7 51.4 32.5 11.3 105 106 A N H > S+ 0 0 39 1,-0.2 4,-2.8 2,-0.2 5,-0.1 0.944 123.8 52.5 -65.0 -42.8 50.7 36.2 11.7 106 107 A E H > S+ 0 0 116 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.835 106.2 53.2 -60.5 -34.8 52.0 36.8 8.2 107 108 A I H > S+ 0 0 62 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.942 112.9 44.3 -66.1 -46.2 49.7 34.2 6.7 108 109 A V H X S+ 0 0 1 -4,-1.8 4,-2.4 2,-0.2 -2,-0.2 0.944 111.3 52.9 -58.8 -49.7 46.7 35.8 8.3 109 110 A A H X S+ 0 0 0 -4,-2.8 4,-2.7 1,-0.2 -2,-0.2 0.904 111.0 48.5 -52.1 -42.2 48.0 39.3 7.3 110 111 A D H X S+ 0 0 82 -4,-2.4 4,-2.0 1,-0.2 -1,-0.2 0.777 110.6 50.0 -68.2 -41.2 48.2 38.0 3.6 111 112 A K H X S+ 0 0 19 -4,-2.0 4,-1.4 2,-0.2 -1,-0.2 0.873 110.3 49.4 -66.4 -42.1 44.8 36.6 3.8 112 113 A V H >X S+ 0 0 0 -4,-2.4 4,-3.3 2,-0.2 3,-0.6 0.969 111.5 50.0 -63.7 -50.7 43.2 39.7 5.2 113 114 A A H 3X S+ 0 0 23 -4,-2.7 4,-2.0 1,-0.3 -2,-0.2 0.903 111.1 48.7 -52.8 -44.5 44.9 41.8 2.5 114 115 A A H 3X S+ 0 0 20 -4,-2.0 4,-1.2 2,-0.2 -1,-0.3 0.804 113.7 47.0 -63.0 -36.1 43.7 39.5 -0.3 115 116 A A H XX>S+ 0 0 0 -4,-1.4 5,-1.8 -3,-0.6 3,-0.9 0.971 111.0 49.8 -74.1 -49.0 40.2 39.6 1.1 116 117 A V H ><5S+ 0 0 10 -4,-3.3 3,-0.8 1,-0.3 -2,-0.2 0.852 110.1 52.7 -57.3 -36.3 40.2 43.3 1.5 117 118 A A H 3<5S+ 0 0 88 -4,-2.0 -1,-0.3 -5,-0.3 -2,-0.2 0.820 107.8 51.2 -70.0 -30.7 41.4 43.6 -2.0 118 119 A S H <<5S- 0 0 30 -4,-1.2 -1,-0.2 -3,-0.9 -2,-0.2 0.384 122.4-101.4 -88.7 -0.2 38.5 41.4 -3.3 119 120 A G T <<5S+ 0 0 23 -3,-0.8 -3,-0.2 -4,-0.6 -2,-0.1 0.584 70.6 144.9 95.9 7.6 35.9 43.4 -1.6 120 121 A F < - 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