==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 05-NOV-09 3KKK . COMPND 2 MOLECULE: PHOSPHOGLYCERATE MUTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PLASMODIUM FALCIPARUM 3D7; . AUTHOR E.T.LARSON,E.A.MERRITT,MEDICAL STRUCTURAL GENOMICS OF PATHOG . 921 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 41058.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 603 65.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 60 6.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 69 7.5 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 . 4 0.4 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 . 37 4.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 101 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 269 29.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 30 3.3 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 2 1 8 1 3 4 0 4 0 1 7 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 4 4 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 . 8 0 0 0 7 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 0 119 0, 0.0 2,-0.4 0, 0.0 218,-0.3 0.000 360.0 360.0 360.0 131.0 38.1 13.1 -0.6 2 3 A T - 0 0 79 216,-0.1 2,-0.3 217,-0.1 216,-0.2 -0.994 360.0-168.8-131.4 126.8 36.7 9.8 0.7 3 4 A Y E -A 217 0A 35 214,-2.7 214,-2.5 -2,-0.4 2,-0.5 -0.815 14.9-141.6-105.4 153.9 35.4 9.1 4.2 4 5 A T E -A 216 0A 42 -2,-0.3 174,-0.6 212,-0.2 2,-0.4 -0.977 16.2-175.0-122.0 124.7 34.6 5.5 5.4 5 6 A L E -Ab 215 178A 0 210,-2.9 210,-3.3 -2,-0.5 2,-0.5 -0.961 8.0-158.0-118.7 133.8 31.6 4.7 7.6 6 7 A V E -Ab 214 179A 0 172,-2.1 174,-2.9 -2,-0.4 2,-0.4 -0.955 6.4-171.6-115.9 125.4 30.9 1.3 9.1 7 8 A L E -Ab 213 180A 2 206,-3.2 206,-3.4 -2,-0.5 2,-0.4 -0.897 5.8-175.0-108.9 143.2 27.4 0.1 10.1 8 9 A L E - b 0 181A 1 172,-2.6 174,-2.3 -2,-0.4 2,-0.5 -0.980 15.1-148.9-143.8 128.4 26.9 -3.1 12.1 9 10 A R E - b 0 182A 75 199,-0.5 201,-3.0 -2,-0.4 202,-0.2 -0.824 29.3-115.9 -95.7 132.4 23.7 -4.9 13.2 10 11 A H - 0 0 11 172,-2.0 174,-0.1 -2,-0.5 52,-0.1 -0.163 31.0-116.7 -64.2 159.0 23.8 -6.9 16.4 11 12 A G - 0 0 1 22,-0.5 22,-0.2 50,-0.2 -1,-0.1 0.080 52.3 -36.5 -85.6-163.4 23.3 -10.6 16.4 12 13 A E - 0 0 51 17,-0.1 18,-2.0 1,-0.1 21,-0.2 -0.188 53.4-155.9 -62.2 144.3 20.7 -12.9 17.9 13 14 A S B > -F 29 0B 1 16,-0.3 4,-1.0 -3,-0.1 16,-0.2 -0.655 32.4-104.7-111.3 171.7 19.2 -12.2 21.3 14 15 A T H > S+ 0 0 42 14,-1.9 4,-1.3 -2,-0.2 15,-0.1 0.777 120.8 53.7 -67.0 -27.1 17.5 -14.6 23.8 15 16 A W H 4>S+ 0 0 46 13,-0.3 5,-2.1 2,-0.2 4,-0.4 0.739 97.8 62.0 -83.3 -24.6 14.1 -13.3 22.8 16 17 A N H 45S+ 0 0 74 -3,-0.2 3,-0.4 3,-0.2 -1,-0.2 0.856 107.4 47.6 -59.9 -35.7 14.6 -14.0 19.1 17 18 A K H <5S+ 0 0 139 -4,-1.0 -2,-0.2 1,-0.2 -1,-0.2 0.897 112.2 46.9 -71.5 -42.0 14.9 -17.6 20.3 18 19 A E T <5S- 0 0 92 -4,-1.3 -1,-0.2 2,-0.1 -2,-0.2 0.376 111.2-121.5 -83.5 2.1 11.8 -17.5 22.4 19 20 A N T 5 + 0 0 68 -4,-0.4 80,-2.8 -3,-0.4 81,-0.4 0.928 61.3 142.6 60.9 51.4 9.8 -15.8 19.6 20 21 A K B < -G 98 0C 57 -5,-2.1 2,-0.3 78,-0.2 78,-0.2 -0.927 58.8-106.2-122.5 147.0 8.8 -12.6 21.5 21 22 A F - 0 0 11 76,-1.8 75,-2.4 73,-0.4 76,-0.1 -0.573 39.0-179.1 -68.5 130.1 8.6 -9.0 20.4 22 23 A T > + 0 0 15 -2,-0.3 3,-1.8 73,-0.2 69,-0.2 0.906 18.2 147.6-100.8 -64.7 11.6 -7.2 21.8 23 24 A G T 3 S- 0 0 3 1,-0.3 65,-0.2 67,-0.1 67,-0.2 -0.379 85.7 -10.8 59.2-135.0 11.6 -3.5 21.0 24 25 A W T 3 S+ 0 0 11 63,-0.1 -1,-0.3 2,-0.1 66,-0.1 0.503 99.8 124.7 -75.6 -4.9 13.2 -1.4 23.8 25 26 A T < - 0 0 37 -3,-1.8 2,-1.5 1,-0.1 71,-0.0 -0.384 67.4-129.4 -54.9 132.3 13.1 -4.4 26.1 26 27 A D + 0 0 47 34,-0.1 -1,-0.1 33,-0.1 -2,-0.1 -0.476 44.6 162.0 -94.2 66.2 16.8 -4.7 27.2 27 28 A V - 0 0 9 -2,-1.5 34,-0.5 1,-0.1 -5,-0.0 -0.565 35.1-113.0 -88.2 149.2 17.4 -8.4 26.5 28 29 A P - 0 0 56 0, 0.0 -14,-1.9 0, 0.0 -13,-0.3 -0.261 29.2 -98.8 -77.5 163.0 20.9 -9.9 26.2 29 30 A L B -F 13 0B 16 -16,-0.2 -16,-0.3 -15,-0.1 2,-0.1 -0.496 39.5-121.4 -65.8 147.9 22.6 -11.4 23.2 30 31 A S > - 0 0 8 -18,-2.0 4,-2.1 -2,-0.1 5,-0.2 -0.366 34.9 -95.5 -76.6 171.4 22.5 -15.2 23.0 31 32 A E H > S+ 0 0 156 1,-0.2 4,-2.4 2,-0.2 5,-0.1 0.883 131.4 51.0 -55.0 -41.7 25.8 -17.1 22.9 32 33 A K H > S+ 0 0 123 2,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.863 107.1 54.1 -62.9 -37.8 25.5 -17.2 19.1 33 34 A G H > S+ 0 0 0 -21,-0.2 4,-1.4 2,-0.2 -22,-0.5 0.851 108.9 47.4 -65.6 -37.6 24.8 -13.4 19.1 34 35 A E H X S+ 0 0 71 -4,-2.1 4,-2.0 1,-0.2 -2,-0.2 0.920 108.9 55.5 -64.1 -46.2 28.1 -12.9 21.0 35 36 A E H X S+ 0 0 116 -4,-2.4 4,-1.8 1,-0.2 -2,-0.2 0.777 104.8 54.0 -57.3 -30.8 29.9 -15.2 18.5 36 37 A E H X S+ 0 0 30 -4,-1.4 4,-2.6 2,-0.2 -1,-0.2 0.907 106.3 49.9 -72.1 -44.9 28.6 -13.0 15.7 37 38 A A H X S+ 0 0 2 -4,-1.4 4,-2.2 2,-0.2 -2,-0.2 0.889 111.2 50.1 -59.4 -41.7 30.1 -9.8 17.1 38 39 A I H X S+ 0 0 66 -4,-2.0 4,-1.6 2,-0.2 -2,-0.2 0.935 111.9 47.6 -60.8 -46.6 33.4 -11.5 17.6 39 40 A A H X S+ 0 0 20 -4,-1.8 4,-1.9 1,-0.2 -2,-0.2 0.868 109.9 52.5 -63.9 -38.5 33.3 -12.7 14.0 40 41 A A H X S+ 0 0 0 -4,-2.6 4,-1.7 1,-0.2 -1,-0.2 0.912 107.4 53.3 -61.1 -41.9 32.4 -9.2 12.8 41 42 A G H X S+ 0 0 0 -4,-2.2 4,-1.8 1,-0.2 -2,-0.2 0.809 106.1 53.3 -62.8 -34.4 35.5 -7.9 14.8 42 43 A K H X S+ 0 0 91 -4,-1.6 4,-3.8 2,-0.2 5,-0.2 0.947 106.7 50.7 -63.4 -52.0 37.8 -10.4 13.0 43 44 A Y H X S+ 0 0 77 -4,-1.9 4,-1.3 1,-0.2 -2,-0.2 0.861 113.0 46.1 -56.5 -40.2 36.7 -9.3 9.5 44 45 A L H <>S+ 0 0 1 -4,-1.7 5,-3.0 2,-0.2 -1,-0.2 0.884 115.3 46.5 -70.1 -39.5 37.3 -5.7 10.4 45 46 A K H ><5S+ 0 0 103 -4,-1.8 3,-1.8 3,-0.2 -2,-0.2 0.927 109.0 55.2 -66.2 -46.1 40.7 -6.6 12.0 46 47 A E H 3<5S+ 0 0 131 -4,-3.8 -1,-0.2 1,-0.3 -2,-0.2 0.798 113.1 41.9 -57.6 -32.8 41.6 -8.8 9.0 47 48 A K T 3<5S- 0 0 146 -4,-1.3 -1,-0.3 -5,-0.2 -2,-0.2 0.300 115.4-119.1 -96.2 7.3 41.0 -5.8 6.6 48 49 A N T < 5 + 0 0 120 -3,-1.8 2,-0.3 1,-0.2 -3,-0.2 0.809 47.4 173.1 58.3 36.2 42.8 -3.4 9.1 49 50 A F < - 0 0 33 -5,-3.0 2,-0.3 -6,-0.1 -1,-0.2 -0.581 10.6-166.5 -68.9 131.6 39.7 -1.2 9.7 50 51 A K - 0 0 108 -2,-0.3 2,-0.3 128,-0.0 25,-0.0 -0.853 3.6-155.9-116.8 158.4 40.4 1.4 12.5 51 52 A F - 0 0 10 -2,-0.3 127,-0.2 1,-0.1 3,-0.1 -0.992 20.8-168.9-136.1 142.6 37.9 3.6 14.4 52 53 A D S S+ 0 0 37 125,-2.6 2,-0.3 -2,-0.3 126,-0.2 0.537 84.1 11.2 -98.5 -15.3 38.2 6.9 16.3 53 54 A V E -c 178 0A 6 124,-1.4 126,-1.7 25,-0.1 2,-0.5 -0.957 60.3-151.1-161.8 143.5 34.7 6.6 17.8 54 55 A V E -cd 179 80A 0 25,-2.4 27,-3.0 -2,-0.3 2,-0.4 -0.984 11.4-163.0-119.3 125.9 31.9 4.0 18.2 55 56 A Y E +cd 180 81A 12 124,-2.8 126,-2.7 -2,-0.5 2,-0.3 -0.886 22.3 153.1-104.2 140.6 28.3 5.0 18.4 56 57 A T E -cd 181 82A 0 25,-2.4 27,-2.3 -2,-0.4 30,-0.2 -0.895 40.7 -90.8-151.2 178.8 25.7 2.5 19.8 57 58 A S - 0 0 0 124,-0.7 27,-0.2 -2,-0.3 -1,-0.1 -0.098 36.4-110.5 -82.1-173.3 22.3 2.3 21.5 58 59 A V S S+ 0 0 17 25,-0.3 2,-0.5 24,-0.2 251,-0.1 0.197 88.1 106.0-100.2 13.0 21.7 2.2 25.3 59 60 A L S >> S- 0 0 2 24,-0.2 4,-2.2 1,-0.1 3,-1.8 -0.839 74.4-133.5 -98.6 127.8 20.5 -1.4 24.9 60 61 A K H 3> S+ 0 0 35 -2,-0.5 4,-3.7 1,-0.3 5,-0.3 0.774 101.1 62.7 -52.4 -36.6 23.0 -4.1 26.1 61 62 A R H 3> S+ 0 0 4 -34,-0.5 4,-0.6 1,-0.2 -1,-0.3 0.827 112.5 36.8 -62.7 -32.6 22.6 -6.3 23.0 62 63 A A H <> S+ 0 0 0 -3,-1.8 4,-2.4 2,-0.2 -2,-0.2 0.892 117.1 51.9 -79.2 -45.1 24.0 -3.5 20.8 63 64 A I H X S+ 0 0 0 -4,-2.2 4,-2.5 1,-0.2 -2,-0.2 0.930 109.9 49.1 -59.7 -45.4 26.5 -2.3 23.5 64 65 A C H X S+ 0 0 6 -4,-3.7 4,-2.6 2,-0.2 -1,-0.2 0.823 108.2 54.0 -65.5 -31.7 27.9 -5.8 23.9 65 66 A T H X S+ 0 0 2 -4,-0.6 4,-2.2 -5,-0.3 -1,-0.2 0.950 109.6 48.1 -64.1 -49.6 28.3 -6.2 20.2 66 67 A A H X S+ 0 0 0 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.906 112.4 49.5 -53.0 -46.8 30.3 -2.9 20.1 67 68 A W H X S+ 0 0 12 -4,-2.5 4,-2.6 1,-0.2 -2,-0.2 0.940 110.3 48.8 -61.0 -49.9 32.4 -4.2 23.0 68 69 A N H X S+ 0 0 28 -4,-2.6 4,-2.3 1,-0.2 -1,-0.2 0.836 110.9 51.9 -61.5 -34.6 33.2 -7.6 21.4 69 70 A V H X S+ 0 0 0 -4,-2.2 4,-2.4 2,-0.2 -1,-0.2 0.945 112.4 44.1 -64.3 -50.0 34.2 -5.9 18.1 70 71 A L H X>S+ 0 0 0 -4,-2.1 5,-2.9 2,-0.2 4,-0.7 0.879 115.5 48.7 -65.3 -39.2 36.6 -3.5 19.8 71 72 A K H ><5S+ 0 0 78 -4,-2.6 3,-0.8 3,-0.2 -2,-0.2 0.951 114.2 44.6 -64.3 -50.9 38.1 -6.4 22.0 72 73 A T H 3<5S+ 0 0 39 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.871 117.4 45.8 -62.3 -36.9 38.5 -8.7 19.1 73 74 A A H 3<5S- 0 0 4 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.514 110.9-119.5 -85.8 -5.4 40.0 -6.0 16.9 74 75 A D T <<5S+ 0 0 85 -3,-0.8 -3,-0.2 -4,-0.7 -4,-0.1 0.903 78.7 120.2 66.7 43.9 42.4 -4.7 19.7 75 76 A L > < + 0 0 10 -5,-2.9 3,-1.5 -6,-0.1 -4,-0.2 -0.272 18.6 136.1-127.9 43.9 40.8 -1.2 19.7 76 77 A L T 3 + 0 0 6 -6,-0.3 -5,-0.1 1,-0.3 -1,-0.1 0.743 64.5 66.5 -68.9 -24.3 39.6 -1.0 23.4 77 78 A H T 3 S+ 0 0 44 213,-0.1 -1,-0.3 -7,-0.1 237,-0.1 0.598 76.0 110.7 -68.6 -14.5 40.8 2.6 23.8 78 79 A V S < S- 0 0 1 -3,-1.5 -25,-0.1 1,-0.1 -26,-0.1 -0.452 77.0-112.9 -69.4 130.4 38.3 3.9 21.3 79 80 A P - 0 0 67 0, 0.0 -25,-2.4 0, 0.0 2,-0.5 -0.403 25.9-152.1 -65.6 140.0 35.5 6.0 22.9 80 81 A V E -d 54 0A 18 232,-0.4 2,-0.5 -27,-0.2 232,-0.4 -0.970 6.5-163.6-114.0 123.1 32.0 4.5 22.9 81 82 A V E -d 55 0A 59 -27,-3.0 -25,-2.4 -2,-0.5 2,-0.4 -0.954 5.9-159.3-112.2 126.5 29.1 6.8 22.9 82 83 A K E +d 56 0A 32 -2,-0.5 2,-0.3 -27,-0.2 -25,-0.2 -0.900 14.3 174.2-112.4 129.1 25.7 5.4 23.8 83 84 A T > - 0 0 16 -27,-2.3 3,-1.3 -2,-0.4 -25,-0.3 -0.999 37.8-140.5-140.6 138.8 22.4 7.1 22.8 84 85 A W G > S+ 0 0 25 -2,-0.3 3,-1.9 1,-0.2 -1,-0.1 0.730 99.2 75.4 -64.3 -24.0 18.7 6.2 23.0 85 86 A R G 3 S+ 0 0 11 1,-0.3 -1,-0.2 75,-0.1 78,-0.1 0.699 93.8 50.7 -63.7 -20.5 18.3 7.7 19.6 86 87 A L G < S+ 0 0 0 -3,-1.3 97,-0.5 -30,-0.2 -1,-0.3 0.285 87.2 128.0 -98.1 8.8 19.9 4.6 18.1 87 88 A N < - 0 0 0 -3,-1.9 3,-0.1 -31,-0.1 -63,-0.1 -0.206 69.3 -91.7 -59.9 152.8 17.5 2.3 20.0 88 89 A E - 0 0 25 -65,-0.2 -1,-0.1 1,-0.2 2,-0.1 -0.178 59.5 -77.4 -52.9 154.4 15.5 -0.5 18.2 89 90 A R - 0 0 25 -66,-0.1 2,-0.3 1,-0.1 -1,-0.2 -0.396 52.6-114.8 -56.5 131.3 12.0 0.5 17.1 90 91 A H - 0 0 0 -67,-0.2 61,-1.3 62,-0.2 -67,-0.1 -0.575 20.2-156.9 -72.3 133.6 9.6 0.5 20.0 91 92 A C > - 0 0 18 -2,-0.3 3,-1.9 1,-0.3 4,-0.3 0.119 22.9-149.1-100.9 19.1 6.9 -2.2 19.7 92 93 A G G > - 0 0 0 1,-0.3 3,-1.2 2,-0.2 -1,-0.3 -0.161 70.0 -8.3 54.6-135.4 4.3 -0.6 22.0 93 94 A S G 3 S+ 0 0 20 30,-2.8 -1,-0.3 1,-0.2 31,-0.1 0.514 126.1 73.9 -74.9 -4.5 2.0 -2.9 24.0 94 95 A L G X + 0 0 6 -3,-1.9 3,-2.5 29,-0.3 -73,-0.4 0.737 66.9 116.6 -75.6 -25.4 3.4 -5.9 22.0 95 96 A Q T < S+ 0 0 6 -3,-1.2 -73,-0.2 -4,-0.3 3,-0.1 -0.196 83.8 12.0 -51.9 125.6 6.7 -5.8 23.9 96 97 A G T 3 S+ 0 0 29 -75,-2.4 -1,-0.3 1,-0.3 2,-0.2 0.129 99.5 121.7 95.4 -19.5 7.2 -9.1 25.9 97 98 A L S < S- 0 0 52 -3,-2.5 -76,-1.8 1,-0.1 -1,-0.3 -0.566 70.7-106.4 -85.2 139.5 4.3 -10.9 24.2 98 99 A N B > -G 20 0C 57 -2,-0.2 4,-1.8 -78,-0.2 -78,-0.2 -0.370 25.3-131.5 -56.4 134.7 4.7 -14.2 22.4 99 100 A K H > S+ 0 0 45 -80,-2.8 4,-1.1 1,-0.2 -1,-0.1 0.759 104.3 48.4 -66.0 -25.5 4.5 -13.6 18.6 100 101 A S H > S+ 0 0 62 -81,-0.4 4,-1.2 2,-0.2 5,-0.2 0.924 108.1 50.0 -80.4 -49.6 2.0 -16.5 18.2 101 102 A E H > S+ 0 0 105 1,-0.2 4,-1.3 2,-0.2 -2,-0.2 0.850 113.0 50.2 -58.0 -35.1 -0.4 -15.6 21.0 102 103 A T H X>S+ 0 0 1 -4,-1.8 4,-2.6 2,-0.2 5,-0.6 0.882 107.0 53.5 -66.5 -42.0 -0.5 -12.1 19.5 103 104 A A H <5S+ 0 0 18 -4,-1.1 5,-0.3 1,-0.2 -2,-0.2 0.652 115.0 41.0 -69.8 -18.3 -1.2 -13.5 16.0 104 105 A K H <5S+ 0 0 192 -4,-1.2 -1,-0.2 3,-0.2 -2,-0.2 0.582 116.8 49.1-100.8 -18.1 -4.2 -15.4 17.4 105 106 A K H <5S+ 0 0 147 -4,-1.3 -2,-0.2 -5,-0.2 -3,-0.2 0.943 130.5 17.2 -79.1 -59.7 -5.3 -12.5 19.7 106 107 A Y T <5S- 0 0 78 -4,-2.6 4,-0.3 1,-0.1 -3,-0.2 0.637 115.8-109.6 -86.6 -19.0 -5.3 -9.7 17.1 107 108 A G >< - 0 0 29 -5,-0.6 4,-1.9 1,-0.1 -3,-0.2 0.131 25.2 -93.0 93.3 146.8 -5.2 -12.0 14.0 108 109 A E H > S+ 0 0 158 -5,-0.3 4,-1.4 1,-0.2 -1,-0.1 0.726 120.8 58.1 -66.9 -24.5 -2.3 -12.5 11.6 109 110 A E H > S+ 0 0 167 2,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.922 109.5 41.6 -71.7 -46.7 -3.5 -9.8 9.2 110 111 A Q H > S+ 0 0 75 -4,-0.3 4,-1.5 1,-0.2 -2,-0.2 0.873 113.7 53.0 -70.1 -39.2 -3.4 -7.0 11.8 111 112 A V H X S+ 0 0 8 -4,-1.9 4,-1.0 1,-0.2 -1,-0.2 0.855 106.5 54.0 -63.2 -36.4 -0.1 -8.2 13.3 112 113 A K H X S+ 0 0 124 -4,-1.4 4,-2.8 1,-0.2 5,-0.4 0.870 104.1 55.0 -66.6 -38.1 1.5 -8.2 9.8 113 114 A I H X S+ 0 0 58 -4,-1.4 4,-1.7 1,-0.2 7,-0.3 0.900 106.6 51.5 -59.9 -42.3 0.5 -4.5 9.3 114 115 A W H < S+ 0 0 29 -4,-1.5 -1,-0.2 1,-0.2 -2,-0.2 0.756 117.7 37.7 -69.2 -25.1 2.2 -3.5 12.5 115 116 A R H < S+ 0 0 111 -4,-1.0 -2,-0.2 -3,-0.3 -1,-0.2 0.863 124.6 33.5 -91.1 -41.9 5.5 -5.3 11.4 116 117 A R H < S+ 0 0 175 -4,-2.8 -3,-0.2 -5,-0.1 -2,-0.2 0.695 95.2 91.0 -95.8 -23.8 5.7 -4.6 7.7 117 118 A S < - 0 0 25 -4,-1.7 36,-0.4 -5,-0.4 -4,-0.0 -0.193 65.0-140.4 -69.5 166.8 4.1 -1.1 7.2 118 119 A Y S S+ 0 0 15 34,-0.1 36,-2.3 35,-0.1 37,-0.2 0.795 93.6 20.3 -90.8 -36.2 6.1 2.2 7.3 119 120 A D S S+ 0 0 87 34,-0.2 33,-0.1 33,-0.1 -5,-0.1 0.286 95.7 91.5-129.2 9.6 3.7 4.4 9.2 120 121 A I - 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