==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-MAR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 06-JUL-11 3SQS . COMPND 2 MOLECULE: MANDELATE RACEMASE/MUCONATE LACTONIZING PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: DINOROSEOBACTER SHIBAE; . AUTHOR D.KUMARAN,S.C.ALMO,S.SWAMINATHAN,NEW YORK STRUCTURAL GENOMIC . 386 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15450.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 269 69.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 28 7.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 33 8.5 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 . 1 0.3 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-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 . 23 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 45 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 112 29.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 2.1 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 4 1 0 0 1 2 1 2 1 0 1 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 4 2 0 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 PARALLEL BRIDGES PER LADDER . 2 2 0 1 0 1 0 0 1 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 . 1 1 1 0 0 0 1 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 23 A M 0 0 173 0, 0.0 2,-0.4 0, 0.0 83,-0.0 0.000 360.0 360.0 360.0 140.1 6.8 51.2 -8.4 2 24 A T - 0 0 26 81,-0.0 2,-0.1 50,-0.0 3,-0.1 -0.916 360.0-130.1-108.2 132.9 10.4 51.8 -7.3 3 25 A K - 0 0 78 -2,-0.4 49,-2.7 81,-0.2 2,-0.3 -0.443 27.4 -92.4 -84.3 156.0 13.1 49.3 -8.3 4 26 A I E -A 51 0A 0 79,-2.6 78,-2.8 76,-0.3 47,-0.3 -0.492 39.9-178.1 -66.9 126.8 15.6 47.5 -6.2 5 27 A K E - 0 0 102 45,-3.4 2,-0.3 1,-0.3 46,-0.2 0.853 56.1 -11.9 -94.9 -45.4 18.8 49.5 -6.3 6 28 A S E -A 50 0A 44 44,-1.9 44,-2.2 74,-0.1 2,-0.4 -0.976 46.1-136.1-155.1 167.1 21.2 47.5 -4.2 7 29 A V E -A 49 0A 21 -2,-0.3 2,-0.7 42,-0.2 42,-0.2 -0.977 19.7-165.0-130.7 113.6 21.8 44.6 -1.8 8 30 A R E -A 48 0A 97 40,-3.3 40,-3.0 -2,-0.4 2,-0.5 -0.894 8.1-173.7-105.4 112.8 24.1 45.2 1.2 9 31 A T E +A 47 0A 3 -2,-0.7 2,-0.4 38,-0.2 38,-0.2 -0.915 4.8 177.3-112.0 127.1 25.2 42.0 3.0 10 32 A R E -A 46 0A 29 36,-2.5 36,-2.7 -2,-0.5 2,-0.6 -0.968 21.6-144.2-130.3 144.2 27.2 42.1 6.2 11 33 A V E -AB 45 386A 0 375,-2.0 375,-2.4 -2,-0.4 2,-0.6 -0.931 15.1-153.8-108.8 121.5 28.5 39.4 8.5 12 34 A W E -AB 44 385A 1 32,-3.6 32,-1.5 -2,-0.6 2,-0.6 -0.859 6.0-164.1 -99.3 118.6 28.5 40.3 12.2 13 35 A N E -AB 43 384A 36 371,-1.6 371,-2.4 -2,-0.6 2,-0.3 -0.906 20.3-129.6-104.5 117.6 31.1 38.5 14.4 14 36 A W E + B 0 383A 30 28,-2.9 369,-0.2 -2,-0.6 368,-0.0 -0.498 36.8 162.6 -68.8 125.7 30.5 38.7 18.1 15 37 A T + 0 0 79 367,-3.4 368,-0.2 -2,-0.3 -1,-0.2 0.321 44.6 99.4-122.9 1.5 33.6 39.8 20.0 16 38 A G S S- 0 0 18 366,-1.1 366,-0.1 1,-0.2 363,-0.0 0.082 85.5 -41.7 -78.0-168.1 31.9 40.8 23.2 17 39 A P - 0 0 95 0, 0.0 2,-0.4 0, 0.0 323,-0.3 -0.256 54.6-163.5 -59.0 139.2 31.5 38.9 26.6 18 40 A T - 0 0 92 -3,-0.1 323,-0.2 321,-0.1 321,-0.0 -0.952 12.7-132.0-125.2 145.7 30.8 35.2 26.4 19 41 A V - 0 0 39 321,-1.4 0, 0.0 -2,-0.4 0, 0.0 -0.853 17.6-123.2-104.8 131.7 29.5 33.1 29.3 20 42 A P - 0 0 90 0, 0.0 321,-0.0 0, 0.0 -1,-0.0 -0.582 27.5-120.9 -71.8 122.8 31.1 29.7 30.2 21 43 A P - 0 0 38 0, 0.0 3,-0.4 0, 0.0 4,-0.1 0.499 30.6-140.4 -40.4 -9.6 28.3 27.0 30.1 22 44 A Q S S- 0 0 163 1,-0.3 -3,-0.0 2,-0.1 0, 0.0 0.773 79.9 -27.8 48.3 32.2 29.0 26.3 33.8 23 45 A G S S+ 0 0 48 1,-0.2 -1,-0.3 130,-0.1 2,-0.0 0.599 100.1 150.6 107.3 13.9 28.6 22.6 33.2 24 46 A N + 0 0 42 -3,-0.4 2,-0.2 129,-0.1 -1,-0.2 -0.296 14.4 169.9 -74.0 162.5 26.2 22.7 30.2 25 47 A F B -D 152 0B 62 127,-1.0 127,-0.7 151,-0.1 2,-0.3 -0.803 7.3-175.8-175.3 131.1 26.1 20.0 27.6 26 48 A C - 0 0 33 -2,-0.2 152,-0.3 125,-0.1 186,-0.1 -0.996 27.8-109.3-138.9 143.0 23.7 19.2 24.8 27 49 A T + 0 0 2 150,-2.6 2,-0.3 -2,-0.3 188,-0.2 -0.263 42.8 159.4 -67.1 153.4 23.3 16.4 22.2 28 50 A N > - 0 0 7 187,-0.3 3,-2.0 186,-0.2 4,-0.3 -0.974 55.2 -88.5-166.7 166.0 24.0 17.1 18.5 29 51 A A G > S+ 0 0 44 184,-0.7 3,-0.8 -2,-0.3 4,-0.1 0.770 120.4 59.8 -54.3 -29.6 24.9 15.3 15.2 30 52 A S G > S+ 0 0 71 1,-0.2 3,-2.1 2,-0.1 5,-0.3 0.620 79.3 85.8 -77.6 -12.7 28.6 15.6 16.0 31 53 A D G < S+ 0 0 50 -3,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.810 78.0 68.4 -56.7 -30.7 28.4 13.6 19.2 32 54 A A G < S+ 0 0 81 -3,-0.8 2,-0.3 -4,-0.3 -1,-0.3 0.741 86.3 84.9 -61.0 -22.9 28.7 10.4 17.1 33 55 A L S < S- 0 0 91 -3,-2.1 149,-0.0 -4,-0.1 -3,-0.0 -0.624 77.0-143.1 -82.0 138.6 32.3 11.5 16.4 34 56 A W 0 0 232 -2,-0.3 -1,-0.1 1,-0.2 -3,-0.1 0.060 360.0 360.0 -89.1 27.2 34.8 10.5 19.1 35 57 A I 0 0 182 -5,-0.3 -1,-0.2 -4,-0.0 -4,-0.1 0.837 360.0 360.0 -51.4 360.0 36.6 13.9 18.6 36 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 37 63 A A 0 0 55 0, 0.0 3,-0.1 0, 0.0 -10,-0.0 0.000 360.0 360.0 360.0 62.7 27.9 21.2 20.0 38 64 A S - 0 0 107 1,-0.2 2,-2.1 2,-0.1 3,-0.1 -0.096 360.0-106.8 -39.9 117.2 30.2 24.0 19.1 39 65 A F - 0 0 77 1,-0.2 -1,-0.2 302,-0.1 3,-0.1 -0.279 44.9-172.6 -54.8 79.0 28.1 27.1 19.8 40 66 A R + 0 0 123 -2,-2.1 2,-2.0 1,-0.2 3,-0.4 0.794 60.5 75.0 -45.7 -48.5 27.5 27.9 16.2 41 67 A F + 0 0 8 301,-0.9 305,-0.2 1,-0.2 -1,-0.2 -0.393 52.1 108.7 -80.1 70.5 25.7 31.2 16.4 42 68 A H S S+ 0 0 54 -2,-2.0 -28,-2.9 20,-0.1 2,-0.3 0.238 79.7 55.5-116.4 3.5 28.5 33.7 17.2 43 69 A Q E -A 13 0A 59 -3,-0.4 2,-0.3 -30,-0.2 -30,-0.2 -0.923 66.6-179.8-131.1 153.9 28.2 35.1 13.7 44 70 A W E -A 12 0A 7 -32,-1.5 -32,-3.6 -2,-0.3 2,-0.4 -0.984 17.9-133.8-154.6 155.9 25.1 36.5 11.9 45 71 A L E -AC 11 61A 0 16,-2.5 16,-1.6 -2,-0.3 2,-0.4 -0.946 10.1-164.8-120.3 135.1 24.3 38.0 8.6 46 72 A T E -AC 10 60A 0 -36,-2.7 -36,-2.5 -2,-0.4 2,-0.4 -0.931 4.9-167.1-114.1 140.6 22.3 41.1 7.8 47 73 A C E -AC 9 59A 0 12,-2.7 12,-2.8 -2,-0.4 2,-0.6 -0.957 2.2-168.4-131.9 112.1 21.0 41.6 4.2 48 74 A E E -AC 8 58A 24 -40,-3.0 -40,-3.3 -2,-0.4 2,-0.6 -0.898 3.0-164.8-106.5 122.3 19.6 45.1 3.3 49 75 A V E -AC 7 57A 0 8,-2.1 8,-2.6 -2,-0.6 2,-0.4 -0.925 11.5-168.5-107.6 115.1 17.7 45.5 0.1 50 76 A E E -AC 6 56A 60 -44,-2.2 -45,-3.4 -2,-0.6 -44,-1.9 -0.860 8.0-148.3-108.9 138.1 17.3 49.1 -0.9 51 77 A T E > -A 4 0A 0 4,-2.2 3,-2.1 -2,-0.4 -47,-0.3 -0.491 35.9 -98.6 -95.3 168.5 15.1 50.5 -3.7 52 78 A E T 3 S+ 0 0 114 -49,-2.7 -48,-0.1 1,-0.3 -1,-0.1 0.791 121.8 60.4 -57.1 -30.1 15.8 53.6 -5.8 53 79 A D T 3 S- 0 0 90 -50,-0.2 -1,-0.3 2,-0.1 -49,-0.1 0.427 120.0-106.8 -80.4 2.0 13.5 55.7 -3.6 54 80 A G S < S+ 0 0 38 -3,-2.1 -2,-0.1 1,-0.3 2,-0.1 0.311 71.7 141.7 93.3 -10.5 15.7 55.0 -0.6 55 81 A T - 0 0 33 -5,-0.1 -4,-2.2 1,-0.0 2,-0.4 -0.410 36.3-153.5 -66.2 141.0 13.4 52.5 1.2 56 82 A I E -C 50 0A 53 -6,-0.2 2,-0.4 -2,-0.1 -6,-0.2 -0.970 9.6-159.4-125.7 131.1 15.3 49.7 2.9 57 83 A G E -C 49 0A 0 -8,-2.6 -8,-2.1 -2,-0.4 2,-0.5 -0.848 15.8-140.4-104.3 142.1 14.1 46.2 3.7 58 84 A I E +C 48 0A 12 -2,-0.4 2,-0.3 59,-0.2 -10,-0.2 -0.901 26.2 164.7-112.1 121.5 15.9 44.1 6.4 59 85 A G E -C 47 0A 0 -12,-2.8 -12,-2.7 -2,-0.5 2,-0.3 -0.758 10.1-171.9-122.4 169.4 16.6 40.4 6.1 60 86 A N E -C 46 0A 4 -2,-0.3 2,-0.3 -14,-0.2 -14,-0.2 -0.975 12.5-168.7-157.3 168.1 18.9 38.0 7.9 61 87 A A E -C 45 0A 0 -16,-1.6 -16,-2.5 -2,-0.3 228,-0.1 -0.969 8.4-167.5-158.7 150.4 20.5 34.5 8.1 62 88 A A + 0 0 5 226,-0.3 2,-0.2 -2,-0.3 -19,-0.2 0.677 57.0 99.4-115.8 -27.1 22.5 32.6 10.7 63 89 A L S S- 0 0 22 225,-0.3 5,-0.3 1,-0.2 -19,-0.0 -0.453 107.3 -29.1 -69.0 131.3 23.8 29.5 9.0 64 90 A A S >> S- 0 0 43 -2,-0.2 4,-2.5 1,-0.1 3,-0.7 0.777 73.5-168.8 26.5 62.6 27.5 29.8 7.8 65 91 A P H 3> S+ 0 0 3 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.780 78.0 51.6 -43.8 -45.6 27.3 33.6 7.3 66 92 A N H 3> S+ 0 0 82 2,-0.2 4,-1.6 1,-0.2 5,-0.1 0.891 113.8 43.9 -65.8 -39.4 30.6 34.0 5.4 67 93 A V H <> S+ 0 0 80 -3,-0.7 4,-1.8 2,-0.2 -1,-0.2 0.923 115.0 49.1 -70.5 -43.9 29.7 31.3 2.9 68 94 A V H X S+ 0 0 0 -4,-2.5 4,-2.5 -5,-0.3 -2,-0.2 0.859 107.8 55.2 -63.2 -36.3 26.2 32.7 2.5 69 95 A K H X S+ 0 0 22 -4,-2.4 4,-2.8 -5,-0.3 5,-0.3 0.920 105.8 51.6 -63.8 -42.7 27.5 36.2 2.0 70 96 A Q H X S+ 0 0 110 -4,-1.6 4,-2.3 1,-0.2 5,-0.4 0.910 110.8 48.9 -59.9 -42.3 29.7 35.0 -0.9 71 97 A A H X>S+ 0 0 7 -4,-1.8 4,-2.6 2,-0.2 5,-1.7 0.927 112.7 46.8 -63.9 -46.1 26.7 33.4 -2.5 72 98 A I H <>S+ 0 0 0 -4,-2.5 5,-3.3 3,-0.2 -2,-0.2 0.956 116.0 43.6 -61.9 -51.4 24.5 36.5 -2.1 73 99 A D H <5S+ 0 0 65 -4,-2.8 -2,-0.2 -5,-0.2 -1,-0.2 0.890 124.9 33.5 -62.3 -41.8 27.1 38.9 -3.4 74 100 A E H <5S+ 0 0 104 -4,-2.3 -2,-0.2 -5,-0.3 -3,-0.2 0.913 135.1 10.0 -83.3 -46.2 28.2 36.8 -6.3 75 101 A W T <5S+ 0 0 121 -4,-2.6 4,-0.3 -5,-0.4 -3,-0.2 0.869 126.4 35.9-105.1 -46.2 25.1 34.9 -7.5 76 102 A Y T >>> - 0 0 13 -2,-0.2 3,-2.0 -81,-0.2 7,-0.2 -0.669 22.9-138.8 -80.4 128.8 10.1 45.5 -8.6 85 111 A P G > S+ 0 0 0 0, 0.0 3,-0.7 0, 0.0 -1,-0.1 0.809 100.9 67.1 -57.5 -28.8 10.0 44.1 -5.0 86 112 A F G 3 S+ 0 0 76 1,-0.3 3,-0.2 2,-0.1 4,-0.0 0.368 83.9 70.2 -77.0 6.7 6.3 43.2 -5.7 87 113 A D G X> + 0 0 74 -3,-2.0 4,-2.5 1,-0.2 3,-0.8 -0.144 65.2 137.6-107.1 32.3 7.4 40.6 -8.3 88 114 A Y H <> + 0 0 75 -3,-0.7 4,-2.4 1,-0.3 -1,-0.2 0.788 63.0 53.4 -50.5 -38.4 8.6 38.7 -5.3 89 115 A A H 3> S+ 0 0 48 -3,-0.2 4,-2.0 2,-0.2 -1,-0.3 0.878 112.5 46.1 -67.7 -36.0 7.3 35.3 -6.5 90 116 A Y H <> S+ 0 0 138 -3,-0.8 4,-2.3 2,-0.2 -2,-0.2 0.898 112.7 49.3 -70.8 -42.1 9.1 35.8 -9.8 91 117 A L H X S+ 0 0 0 -4,-2.5 4,-2.2 2,-0.2 5,-0.2 0.888 110.7 51.1 -65.0 -36.9 12.3 36.9 -8.0 92 118 A W H X S+ 0 0 13 -4,-2.4 4,-2.8 -5,-0.2 -2,-0.2 0.944 112.7 45.1 -64.4 -46.7 12.1 33.9 -5.7 93 119 A E H X S+ 0 0 57 -4,-2.0 4,-2.8 1,-0.2 5,-0.4 0.842 109.7 56.9 -65.1 -35.0 11.7 31.5 -8.7 94 120 A K H X S+ 0 0 40 -4,-2.3 4,-2.2 2,-0.2 -1,-0.2 0.941 113.0 39.1 -62.9 -47.0 14.5 33.3 -10.5 95 121 A M H X S+ 0 0 0 -4,-2.2 4,-1.3 1,-0.2 -2,-0.2 0.919 116.6 52.3 -68.2 -43.3 17.0 32.7 -7.7 96 122 A Y H < S+ 0 0 23 -4,-2.8 -2,-0.2 -5,-0.2 -1,-0.2 0.890 118.3 34.3 -60.0 -44.6 15.6 29.2 -7.1 97 123 A R H >< S+ 0 0 173 -4,-2.8 3,-0.9 2,-0.2 4,-0.3 0.888 111.8 57.5 -82.4 -41.3 16.0 28.1 -10.7 98 124 A R H 3< S+ 0 0 168 -4,-2.2 -1,-0.2 -5,-0.4 -2,-0.2 0.794 123.9 26.8 -60.7 -27.4 19.1 29.9 -11.8 99 125 A T T >X S+ 0 0 3 -4,-1.3 4,-3.3 -5,-0.2 3,-1.8 0.252 83.9 119.5-117.8 11.6 21.0 28.2 -9.0 100 126 A H H <> + 0 0 71 -3,-0.9 4,-0.9 1,-0.3 -2,-0.1 0.797 65.4 68.8 -47.9 -36.0 19.0 25.1 -8.6 101 127 A A H 34 S+ 0 0 105 -4,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.838 126.2 2.6 -54.2 -36.8 22.0 22.9 -9.4 102 128 A W H <4 S+ 0 0 108 -3,-1.8 6,-0.4 2,-0.0 3,-0.3 0.535 126.9 60.2-127.9 -13.5 23.7 23.8 -6.1 103 129 A G H < + 0 0 0 -4,-3.3 6,-1.0 -7,-0.2 -3,-0.2 0.511 64.6 109.0 -98.9 -5.7 21.4 26.0 -4.1 104 130 A R S < S+ 0 0 126 -4,-0.9 2,-0.3 -5,-0.4 -1,-0.2 0.778 94.8 0.4 -35.1 -48.1 18.3 23.7 -3.7 105 131 A K S > S+ 0 0 76 -3,-0.3 3,-0.6 -5,-0.1 2,-0.3 -0.908 117.3 17.5-140.6 167.3 19.1 23.3 -0.0 106 132 A G T 3> S+ 0 0 25 -2,-0.3 4,-2.2 1,-0.2 5,-0.2 -0.504 120.6 9.9 76.7-134.3 21.7 24.6 2.4 107 133 A I H 3> S+ 0 0 53 -2,-0.3 4,-2.6 1,-0.2 -1,-0.2 0.914 130.5 48.7 -48.3 -57.0 23.8 27.7 1.5 108 134 A G H <> S+ 0 0 0 -3,-0.6 4,-2.6 -6,-0.4 -1,-0.2 0.937 113.7 43.5 -53.2 -55.5 21.8 28.6 -1.6 109 135 A M H > S+ 0 0 0 -6,-1.0 4,-2.1 1,-0.2 -1,-0.2 0.824 112.9 54.1 -63.2 -30.2 18.4 28.4 -0.0 110 136 A T H X S+ 0 0 1 -4,-2.2 4,-2.0 2,-0.2 -1,-0.2 0.919 109.0 48.5 -68.8 -41.6 19.7 30.2 3.1 111 137 A A H X S+ 0 0 0 -4,-2.6 4,-1.9 1,-0.2 -2,-0.2 0.923 110.8 50.2 -62.1 -45.9 21.0 33.0 0.9 112 138 A I H X S+ 0 0 0 -4,-2.6 4,-2.9 1,-0.2 5,-0.2 0.906 107.4 57.0 -58.6 -39.9 17.6 33.2 -0.9 113 139 A S H X S+ 0 0 0 -4,-2.1 4,-2.6 176,-0.2 180,-0.3 0.924 104.8 48.8 -57.0 -50.4 16.0 33.4 2.5 114 140 A A H X S+ 0 0 0 -4,-2.0 4,-1.6 174,-0.2 -1,-0.2 0.907 115.4 44.4 -58.7 -44.1 17.9 36.5 3.6 115 141 A I H X S+ 0 0 0 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.925 113.9 49.2 -67.6 -44.9 17.1 38.3 0.4 116 142 A D H X S+ 0 0 1 -4,-2.9 4,-1.8 2,-0.2 -2,-0.2 0.877 108.2 52.7 -64.0 -39.6 13.4 37.3 0.4 117 143 A I H X S+ 0 0 0 -4,-2.6 4,-2.1 -5,-0.2 -1,-0.2 0.930 110.2 49.8 -61.9 -43.0 12.8 38.3 4.0 118 144 A A H X S+ 0 0 0 -4,-1.6 4,-2.6 -5,-0.2 -2,-0.2 0.894 106.9 55.1 -61.4 -40.9 14.3 41.7 3.2 119 145 A I H X S+ 0 0 1 -4,-2.1 4,-2.4 1,-0.2 -1,-0.2 0.856 108.6 48.1 -62.7 -34.8 12.0 42.0 0.1 120 146 A W H X S+ 0 0 7 -4,-1.8 4,-2.5 2,-0.2 -1,-0.2 0.898 110.3 49.6 -72.9 -40.1 9.0 41.4 2.3 121 147 A D H X S+ 0 0 0 -4,-2.1 4,-2.1 1,-0.2 -2,-0.2 0.926 112.7 51.2 -61.1 -41.1 10.1 44.0 4.9 122 148 A L H X S+ 0 0 0 -4,-2.6 4,-2.6 1,-0.2 -2,-0.2 0.924 108.6 49.4 -61.1 -47.9 10.5 46.3 1.9 123 149 A M H X S+ 0 0 3 -4,-2.4 4,-1.8 1,-0.2 -1,-0.2 0.914 109.5 51.7 -60.1 -43.9 7.0 45.6 0.6 124 150 A G H X>S+ 0 0 0 -4,-2.5 5,-2.7 1,-0.2 4,-0.7 0.920 112.6 45.7 -59.5 -43.7 5.4 46.3 3.9 125 151 A K H <5S+ 0 0 68 -4,-2.1 3,-0.5 244,-0.2 -1,-0.2 0.899 109.1 56.2 -66.5 -40.1 7.2 49.6 4.2 126 152 A L H <5S+ 0 0 49 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.816 119.6 29.9 -63.3 -33.3 6.4 50.5 0.6 127 153 A V H <5S- 0 0 74 -4,-1.8 -1,-0.2 2,-0.2 -2,-0.2 0.347 110.8-117.1-107.3 5.2 2.6 50.1 1.1 128 154 A G T <5S+ 0 0 40 -4,-0.7 -3,-0.2 -3,-0.5 -4,-0.1 0.890 71.3 124.3 63.2 43.9 2.7 51.1 4.8 129 155 A K < - 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