==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-AUG-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER METAL BINDING PROTEIN 08-JUL-11 3SSZ . COMPND 2 MOLECULE: MANDELATE RACEMASE/MUCONATE LACTONIZING ENZYME, N . SOURCE 2 ORGANISM_SCIENTIFIC: RHODOBACTERACEAE BACTERIUM KLH11; . AUTHOR Z.ZHANG,S.CHAMALA,B.EVANS,R.FOTI,A.GIZZI,B.HILLERICH,A.KAR,J . 381 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15666.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 271 71.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 27 7.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 33 8.7 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 . 24 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 47 12.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 113 29.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 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 4 1 0 0 0 3 0 4 0 0 1 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 3 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 0 165 0, 0.0 2,-0.3 0, 0.0 78,-0.0 0.000 360.0 360.0 360.0 119.8 61.6 16.6 -8.2 2 24 A T - 0 0 26 46,-0.0 2,-0.3 44,-0.0 119,-0.0 -0.675 360.0-132.4 -96.9 153.1 58.0 16.4 -7.0 3 25 A K - 0 0 94 -2,-0.3 44,-2.6 76,-0.2 76,-0.2 -0.736 24.4 -93.5-112.4 152.8 55.3 18.9 -7.9 4 26 A I E +A 46 0A 0 74,-2.9 73,-2.8 71,-0.3 42,-0.3 -0.418 40.8 175.9 -60.9 129.5 52.7 20.8 -5.9 5 27 A K E + 0 0 79 40,-3.6 2,-0.3 1,-0.3 41,-0.2 0.809 54.6 1.2-103.7 -48.5 49.4 18.8 -6.0 6 28 A S E -A 45 0A 43 39,-1.8 39,-2.2 69,-0.1 2,-0.5 -0.974 47.2-145.1-146.6 158.1 47.0 20.7 -3.8 7 29 A V E -A 44 0A 22 -2,-0.3 2,-0.8 37,-0.2 37,-0.2 -0.962 16.4-167.1-126.8 114.6 46.4 23.7 -1.6 8 30 A R E -A 43 0A 111 35,-3.2 35,-2.4 -2,-0.5 2,-0.5 -0.840 7.5-176.1-108.4 103.3 44.1 23.3 1.4 9 31 A T E +A 42 0A 5 -2,-0.8 2,-0.3 33,-0.2 33,-0.2 -0.846 5.3 177.5-105.6 127.2 43.1 26.5 3.0 10 32 A R E -A 41 0A 26 31,-2.7 31,-2.7 -2,-0.5 2,-0.6 -0.959 23.7-141.6-131.0 145.2 41.0 26.5 6.2 11 33 A V E -AB 40 381A 0 370,-2.3 370,-2.7 -2,-0.3 2,-0.5 -0.920 18.4-154.1-106.9 119.2 39.6 29.1 8.6 12 34 A W E -AB 39 380A 2 27,-3.1 27,-1.4 -2,-0.6 2,-0.5 -0.804 5.6-163.5 -95.3 123.7 39.7 28.3 12.3 13 35 A N E -AB 38 379A 11 366,-2.1 366,-2.3 -2,-0.5 2,-0.5 -0.924 19.0-130.2-109.9 122.1 37.1 29.9 14.7 14 36 A W E + B 0 378A 16 23,-2.7 23,-0.4 -2,-0.5 364,-0.2 -0.536 33.8 164.9 -68.9 115.2 37.8 29.8 18.5 15 37 A T + 0 0 68 362,-3.9 363,-0.2 -2,-0.5 -1,-0.2 0.448 46.7 103.1-106.2 -2.7 34.6 28.5 20.2 16 38 A G S S- 0 0 17 361,-1.3 361,-0.0 1,-0.2 358,-0.0 0.091 85.6 -58.6 -68.8-176.2 36.5 27.8 23.5 17 39 A P - 0 0 97 0, 0.0 318,-0.4 0, 0.0 2,-0.3 -0.287 57.8-168.4 -67.2 149.5 36.4 29.9 26.7 18 40 A T - 0 0 75 -3,-0.1 318,-0.2 316,-0.1 316,-0.0 -0.962 23.8-134.0-142.2 157.7 37.5 33.6 26.5 19 41 A V - 0 0 60 316,-2.0 0, 0.0 -2,-0.3 0, 0.0 -0.905 28.8-133.5-116.1 103.1 38.5 36.5 28.7 20 42 A P - 0 0 97 0, 0.0 317,-0.1 0, 0.0 316,-0.1 -0.321 25.6-120.8 -57.5 124.5 36.8 39.8 27.6 21 43 A P - 0 0 68 0, 0.0 2,-0.2 0, 0.0 3,-0.1 0.010 28.8-133.7 -59.3 172.5 39.3 42.6 27.6 22 44 A T - 0 0 91 1,-0.2 0, 0.0 0, 0.0 0, 0.0 -0.578 41.5 -40.3-122.8-179.8 38.8 45.8 29.7 23 45 A G S S- 0 0 61 -2,-0.2 2,-0.9 2,-0.1 -1,-0.2 -0.146 113.6 -19.7 -45.2 144.9 38.9 49.5 29.5 24 46 A N + 0 0 67 1,-0.2 -1,-0.1 149,-0.1 124,-0.1 -0.871 69.9 158.3 70.6-106.5 41.9 50.6 27.4 25 47 A F B +D 147 0B 24 -2,-0.9 122,-2.4 122,-0.5 2,-0.3 -0.792 68.1 2.7 -97.6 19.8 43.6 48.2 27.5 26 48 A C S S- 0 0 23 147,-0.2 147,-0.2 120,-0.2 181,-0.1 -0.894 74.5-113.6-159.3 132.0 45.6 49.1 24.3 27 49 A T - 0 0 0 145,-2.2 2,-0.3 179,-0.3 183,-0.2 -0.194 39.8-169.5 -60.3 161.7 45.4 52.1 22.1 28 50 A N > - 0 0 54 182,-0.3 3,-1.9 181,-0.2 4,-0.3 -0.990 39.4-109.2-156.0 153.6 44.1 51.5 18.6 29 51 A A G > S+ 0 0 40 179,-0.6 3,-0.5 -2,-0.3 180,-0.1 0.749 118.4 57.0 -58.9 -21.7 43.7 53.1 15.1 30 52 A S G > S+ 0 0 66 1,-0.2 3,-2.1 2,-0.1 -1,-0.3 0.522 74.9 97.4 -87.7 -6.8 39.9 53.2 15.8 31 53 A D G < S+ 0 0 57 -3,-1.9 -1,-0.2 1,-0.3 -2,-0.1 0.799 74.3 65.0 -54.0 -29.7 40.2 55.2 19.0 32 54 A V G < S+ 0 0 123 -3,-0.5 -1,-0.3 -4,-0.3 -2,-0.1 0.699 87.1 86.7 -70.5 -19.4 39.4 58.4 17.1 33 55 A L < 0 0 110 -3,-2.1 -3,-0.0 1,-0.1 0, 0.0 -0.415 360.0 360.0 -74.1 158.0 35.9 57.1 16.3 34 56 A Y 0 0 266 -2,-0.1 -1,-0.1 0, 0.0 -2,-0.1 -0.589 360.0 360.0-111.4 360.0 33.2 57.7 18.9 35 ! 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 36 67 A F 0 0 180 0, 0.0 2,-0.2 0, 0.0 -21,-0.1 0.000 360.0 360.0 360.0 136.0 34.9 34.9 16.6 37 68 A H - 0 0 68 -23,-0.4 -23,-2.7 298,-0.0 2,-0.3 -0.581 360.0-171.8 -69.6 137.4 38.6 35.0 17.0 38 69 A Q E -A 13 0A 54 -2,-0.2 2,-0.3 -25,-0.2 -25,-0.2 -0.840 26.2-171.3-132.9 164.8 40.1 33.3 14.0 39 70 A W E -A 12 0A 10 -27,-1.4 -27,-3.1 -2,-0.3 2,-0.4 -0.970 19.5-133.9-148.5 159.7 43.3 32.0 12.3 40 71 A L E -AC 11 56A 0 16,-2.6 16,-1.5 -2,-0.3 2,-0.4 -0.950 12.0-163.6-119.5 134.2 44.0 30.6 8.8 41 72 A T E -AC 10 55A 0 -31,-2.7 -31,-2.7 -2,-0.4 2,-0.5 -0.941 1.9-169.8-113.8 141.4 45.9 27.5 7.8 42 73 A C E -AC 9 54A 0 12,-2.6 12,-3.5 -2,-0.4 2,-0.6 -0.958 5.2-171.0-129.1 110.7 47.3 26.8 4.3 43 74 A E E -AC 8 53A 30 -35,-2.4 -35,-3.2 -2,-0.5 2,-0.6 -0.906 2.9-165.6-108.4 120.4 48.6 23.3 3.7 44 75 A V E -AC 7 52A 0 8,-2.7 8,-3.4 -2,-0.6 2,-0.4 -0.928 8.5-168.5-107.7 122.7 50.4 22.7 0.4 45 76 A E E -AC 6 51A 59 -39,-2.2 -40,-3.6 -2,-0.6 -39,-1.8 -0.887 8.7-145.2-114.1 140.3 50.9 19.1 -0.6 46 77 A T E > -A 4 0A 0 4,-2.3 3,-2.4 -2,-0.4 -42,-0.3 -0.516 36.5 -97.4 -96.5 168.0 53.1 17.7 -3.3 47 78 A E T 3 S+ 0 0 122 -44,-2.6 -43,-0.1 1,-0.3 -1,-0.1 0.769 123.4 57.7 -55.4 -26.0 52.5 14.6 -5.5 48 79 A D T 3 S- 0 0 91 -45,-0.2 -1,-0.3 2,-0.1 -44,-0.1 0.286 121.5-103.9 -92.4 8.9 54.6 12.5 -3.1 49 80 A G S < S+ 0 0 37 -3,-2.4 -2,-0.1 1,-0.3 2,-0.0 0.277 71.6 143.6 91.3 -10.7 52.5 13.3 -0.1 50 81 A T - 0 0 33 -5,-0.1 -4,-2.3 1,-0.0 2,-0.4 -0.373 34.4-155.9 -61.0 138.5 54.8 15.8 1.6 51 82 A V E -C 45 0A 40 -6,-0.2 2,-0.4 65,-0.1 -6,-0.2 -0.977 9.0-162.6-125.3 127.6 52.8 18.7 3.2 52 83 A G E -C 44 0A 0 -8,-3.4 -8,-2.7 -2,-0.4 2,-0.6 -0.881 15.8-138.8-105.6 141.5 54.0 22.2 4.0 53 84 A I E +C 43 0A 3 -2,-0.4 2,-0.2 -10,-0.2 -10,-0.2 -0.888 24.5 169.4-108.7 118.5 52.2 24.4 6.5 54 85 A G E -C 42 0A 0 -12,-3.5 -12,-2.6 -2,-0.6 2,-0.3 -0.696 8.7-174.7-108.9 170.6 51.5 28.1 6.1 55 86 A N E -C 41 0A 0 -14,-0.3 2,-0.3 -2,-0.2 -14,-0.2 -0.991 12.7-170.2-158.6 161.3 49.3 30.5 8.0 56 87 A A E -C 40 0A 0 -16,-1.5 -16,-2.6 -2,-0.3 228,-0.1 -0.974 11.2-166.8-150.7 159.7 47.8 34.0 8.3 57 88 A A + 0 0 30 226,-0.3 -19,-0.2 -2,-0.3 2,-0.1 0.590 58.9 98.8-120.1 -23.9 45.9 35.9 10.9 58 89 A L S S- 0 0 49 225,-0.3 5,-0.2 1,-0.2 -19,-0.0 -0.457 107.1 -28.5 -68.8 140.1 44.6 39.0 9.0 59 90 A A S > S- 0 0 53 -2,-0.1 4,-2.6 1,-0.1 -1,-0.2 0.672 76.7-168.8 19.9 68.2 41.0 38.9 7.8 60 91 A P H > S+ 0 0 7 0, 0.0 4,-2.8 0, 0.0 5,-0.2 0.835 75.4 47.4 -59.0 -44.7 41.1 35.1 7.4 61 92 A S H > S+ 0 0 63 2,-0.2 4,-2.0 1,-0.2 5,-0.1 0.948 116.4 45.4 -64.5 -43.8 37.9 34.3 5.5 62 93 A V H > S+ 0 0 86 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.889 113.7 49.7 -66.3 -39.1 38.7 37.1 3.0 63 94 A V H X S+ 0 0 0 -4,-2.6 4,-2.7 -5,-0.2 -1,-0.2 0.897 108.3 53.5 -63.7 -41.1 42.3 35.9 2.7 64 95 A K H X S+ 0 0 21 -4,-2.8 4,-3.0 1,-0.2 5,-0.2 0.905 105.7 53.8 -60.3 -39.2 41.1 32.3 2.2 65 96 A A H X S+ 0 0 52 -4,-2.0 4,-2.0 2,-0.2 5,-0.3 0.868 110.2 47.4 -65.7 -34.9 38.9 33.5 -0.7 66 97 A A H X>S+ 0 0 9 -4,-1.4 4,-2.9 2,-0.2 5,-1.3 0.949 113.1 47.3 -69.1 -48.5 41.9 35.1 -2.3 67 98 A I H X>S+ 0 0 0 -4,-2.7 5,-3.1 3,-0.2 4,-0.5 0.945 115.6 46.3 -56.0 -48.9 44.1 32.1 -1.9 68 99 A D H <5S+ 0 0 65 -4,-3.0 -1,-0.2 -5,-0.2 -2,-0.2 0.901 122.8 32.2 -62.6 -45.3 41.4 29.7 -3.2 69 100 A E H <5S+ 0 0 120 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.886 135.2 14.8 -83.1 -41.6 40.4 31.8 -6.3 70 101 A W H <5S+ 0 0 130 -4,-2.9 -3,-0.2 -5,-0.3 4,-0.2 0.809 125.7 34.5-108.6 -35.3 43.7 33.5 -7.3 71 102 A F T >X> - 0 0 25 -2,-0.3 3,-1.9 -76,-0.2 -76,-0.2 -0.663 22.0-139.5 -74.7 127.1 58.3 22.7 -8.2 80 111 A P G > S+ 0 0 0 0, 0.0 3,-1.1 0, 0.0 -1,-0.1 0.803 100.8 68.6 -55.7 -29.8 58.5 24.2 -4.7 81 112 A F G 3 S+ 0 0 85 1,-0.3 3,-0.2 2,-0.1 4,-0.1 0.459 84.7 68.9 -76.1 2.3 62.2 25.0 -5.4 82 113 A D G X> + 0 0 78 -3,-1.9 4,-2.4 1,-0.2 3,-0.9 0.007 66.3 134.6 -97.5 27.1 61.0 27.5 -8.0 83 114 A Y H <> + 0 0 76 -3,-1.1 4,-2.9 1,-0.3 5,-0.2 0.816 64.4 52.1 -47.4 -45.5 59.7 29.5 -5.0 84 115 A A H 3> S+ 0 0 45 -3,-0.2 4,-2.2 1,-0.2 -1,-0.3 0.899 112.2 46.9 -61.4 -38.4 61.1 32.9 -6.2 85 116 A Y H <> S+ 0 0 141 -3,-0.9 4,-2.3 2,-0.2 -2,-0.2 0.909 112.9 48.7 -69.0 -40.7 59.4 32.4 -9.5 86 117 A L H X S+ 0 0 0 -4,-2.4 4,-2.4 2,-0.2 5,-0.2 0.888 110.4 51.9 -66.6 -37.7 56.1 31.4 -7.8 87 118 A W H X S+ 0 0 11 -4,-2.9 4,-2.7 -5,-0.3 -2,-0.2 0.949 112.3 45.6 -61.1 -46.8 56.4 34.4 -5.5 88 119 A E H X S+ 0 0 64 -4,-2.2 4,-2.8 2,-0.2 5,-0.3 0.848 110.2 54.3 -63.6 -38.1 56.8 36.7 -8.5 89 120 A K H X S+ 0 0 39 -4,-2.3 4,-2.3 2,-0.2 5,-0.2 0.940 113.0 42.1 -63.4 -47.9 54.0 35.0 -10.4 90 121 A M H X S+ 0 0 1 -4,-2.4 4,-1.7 1,-0.2 -2,-0.2 0.934 115.6 51.0 -63.1 -45.4 51.6 35.6 -7.5 91 122 A Y H < S+ 0 0 23 -4,-2.7 -2,-0.2 -5,-0.2 -1,-0.2 0.905 117.3 36.3 -62.7 -45.7 52.9 39.1 -6.9 92 123 A R H >< S+ 0 0 173 -4,-2.8 3,-1.1 2,-0.2 4,-0.4 0.909 112.9 55.8 -79.7 -40.3 52.6 40.3 -10.5 93 124 A R H 3< S+ 0 0 174 -4,-2.3 -1,-0.2 -5,-0.3 -2,-0.2 0.814 121.7 30.9 -59.9 -31.9 49.4 38.5 -11.5 94 125 A S T >X S+ 0 0 3 -4,-1.7 4,-3.9 -5,-0.2 3,-1.7 0.271 86.0 114.7-105.9 8.1 47.6 40.1 -8.5 95 126 A H H <> + 0 0 71 -3,-1.1 4,-1.2 1,-0.3 5,-0.2 0.863 66.0 64.6 -51.8 -45.8 49.5 43.4 -8.5 96 127 A A H 34 S+ 0 0 104 -4,-0.4 -1,-0.3 1,-0.2 -2,-0.1 0.784 130.6 2.5 -44.9 -38.2 46.6 45.6 -9.4 97 128 A W H <4 S+ 0 0 115 -3,-1.7 6,-0.4 2,-0.0 -1,-0.2 0.476 127.6 63.2-128.4 -11.6 44.8 44.7 -6.2 98 129 A G H < + 0 0 0 -4,-3.9 6,-1.2 -7,-0.2 -3,-0.2 0.612 61.4 100.0 -98.5 -11.9 47.2 42.5 -4.3 99 130 A R S < S+ 0 0 127 -4,-1.2 2,-0.3 -5,-0.3 -1,-0.1 0.847 96.1 13.4 -67.3 -16.2 50.4 44.4 -3.5 100 131 A K S > S+ 0 0 76 -5,-0.2 3,-0.7 -3,-0.2 2,-0.4 -0.957 114.5 11.0-144.3 167.9 49.3 45.1 0.0 101 132 A G T 3> S+ 0 0 27 -2,-0.3 4,-1.6 1,-0.3 5,-0.2 -0.610 123.0 8.9 83.1-125.4 46.6 43.9 2.4 102 133 A I H 3> S+ 0 0 55 -2,-0.4 4,-2.9 2,-0.2 -1,-0.3 0.936 130.7 49.7 -58.5 -53.2 44.6 40.8 1.5 103 134 A G H <> S+ 0 0 0 -3,-0.7 4,-2.8 -6,-0.4 5,-0.2 0.947 113.1 43.0 -53.8 -57.7 46.7 39.9 -1.6 104 135 A M H > S+ 0 0 0 -6,-1.2 4,-1.6 1,-0.2 -1,-0.2 0.802 114.2 53.2 -63.9 -27.9 50.1 40.0 0.1 105 136 A T H X S+ 0 0 1 -4,-1.6 4,-1.8 2,-0.2 -1,-0.2 0.946 109.4 47.6 -72.0 -46.0 48.8 38.2 3.1 106 137 A A H X S+ 0 0 0 -4,-2.9 4,-2.0 1,-0.2 -2,-0.2 0.936 111.1 52.0 -56.0 -48.9 47.4 35.4 1.0 107 138 A I H X S+ 0 0 0 -4,-2.8 4,-3.0 1,-0.2 -1,-0.2 0.873 106.2 55.8 -53.5 -39.9 50.7 35.2 -0.8 108 139 A S H X S+ 0 0 0 -4,-1.6 4,-2.4 176,-0.2 180,-0.3 0.913 106.1 49.1 -61.0 -45.3 52.5 35.0 2.6 109 140 A A H X S+ 0 0 0 -4,-1.8 4,-1.7 2,-0.2 -1,-0.2 0.906 115.6 43.7 -64.1 -43.2 50.5 31.9 3.7 110 141 A V H X S+ 0 0 0 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.955 113.9 49.1 -64.1 -53.7 51.1 30.1 0.5 111 142 A D H X S+ 0 0 1 -4,-3.0 4,-1.8 1,-0.2 -2,-0.2 0.838 108.5 55.1 -55.3 -38.4 54.8 31.0 0.3 112 143 A L H X S+ 0 0 0 -4,-2.4 4,-2.1 -5,-0.2 -1,-0.2 0.922 108.3 48.0 -62.2 -45.6 55.2 29.9 4.0 113 144 A A H X S+ 0 0 0 -4,-1.7 4,-2.4 1,-0.2 -2,-0.2 0.893 109.0 54.4 -59.3 -43.3 53.8 26.4 3.1 114 145 A I H X S+ 0 0 1 -4,-2.2 4,-2.0 1,-0.2 -1,-0.2 0.858 109.0 47.8 -61.9 -37.1 56.1 26.3 0.1 115 146 A W H X S+ 0 0 5 -4,-1.8 4,-1.9 2,-0.2 -1,-0.2 0.851 107.7 54.1 -72.8 -36.5 59.1 26.9 2.4 116 147 A D H X S+ 0 0 0 -4,-2.1 4,-2.1 1,-0.2 -2,-0.2 0.937 109.8 51.2 -59.3 -43.1 58.0 24.3 4.9 117 148 A L H X S+ 0 0 0 -4,-2.4 4,-3.7 1,-0.2 5,-0.3 0.922 106.4 51.8 -56.8 -51.7 57.9 21.9 1.8 118 149 A M H X S+ 0 0 8 -4,-2.0 4,-1.8 1,-0.2 -1,-0.2 0.887 111.0 47.7 -57.6 -41.5 61.4 22.8 0.7 119 150 A G H X>S+ 0 0 0 -4,-1.9 5,-2.9 2,-0.2 4,-0.7 0.896 115.4 45.0 -67.1 -40.3 62.8 22.1 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-0.754 69.4 117.8 -99.2 85.4 56.9 34.9 18.2 311 342 A Q S >> S- 0 0 6 -2,-1.0 4,-2.5 1,-0.1 3,-1.5 -0.923 75.9-102.2-142.5 167.4 56.3 32.0 15.8 312 343 A M H 3> S+ 0 0 14 -2,-0.3 4,-1.7 1,-0.3 5,-0.3 0.855 114.5 67.3 -60.8 -38.0 58.4 29.7 13.6 313 344 A H H 34 S+ 0 0 3 1,-0.2 -1,-0.3 2,-0.2 4,-0.2 0.734 116.1 29.8 -58.9 -18.3 57.6 31.5 10.4 314 345 A N H <> S+ 0 0 2 -3,-1.5 4,-2.3 2,-0.1 -2,-0.2 0.774 110.8 64.9-102.9 -40.5 59.7 34.4 12.0 315 346 A Y H X S+ 0 0 0 -4,-2.5 4,-2.0 1,-0.2 -3,-0.2 0.802 99.2 52.7 -58.7 -35.4 62.2 32.5 14.1 316 347 A H H X S+ 0 0 4 -4,-1.7 4,-1.6 2,-0.2 -1,-0.2 0.929 109.8 49.1 -68.7 -43.0 64.0 30.7 11.2 317 348 A L H > S+ 0 0 0 -5,-0.3 4,-0.5 1,-0.2 3,-0.4 0.948 111.6 49.6 -56.4 -49.5 64.5 34.1 9.5 318 349 A T H >< S+ 0 0 0 -4,-2.3 3,-0.7 1,-0.2 6,-0.3 0.853 108.1 54.2 -60.9 -35.9 65.9 35.6 12.7 319 350 A M H 3< S+ 0 0 0 -4,-2.0 -185,-1.9 1,-0.2 -184,-0.3 0.865 107.1 50.9 -64.2 -36.2 68.2 32.6 13.2 320 351 A A H 3< S+ 0 0 12 -4,-1.6 2,-0.4 -3,-0.4 -1,-0.2 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