==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 10-JUN-08 3DER . COMPND 2 MOLECULE: MUCONATE CYCLOISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOTOGA MARITIMA MSB8; . AUTHOR A.A.FEDOROV,E.V.FEDOROV,H.J.IMKER,J.A.GERLT,S.C.ALMO . 1372 8 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 48332.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 982 71.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 120 8.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 136 9.9 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 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 8 0.6 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 . 76 5.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 137 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 449 32.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 20 1.5 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 11 0 4 0 8 1 7 0 0 12 4 0 0 4 1 3 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 12 6 6 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 . 4 0 8 0 0 4 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 8 0 0 0 0 2 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 3 A R 0 0 113 0, 0.0 37,-2.4 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 152.0 105.6 -12.8 -16.1 2 4 A I E +A 37 0A 1 73,-2.2 72,-3.1 70,-0.4 35,-0.3 -0.592 360.0 175.5 -73.6 124.0 102.9 -11.8 -13.6 3 5 A V E + 0 0 82 33,-3.2 2,-0.3 -2,-0.4 34,-0.2 0.619 64.4 3.4-104.4 -17.0 101.8 -8.2 -14.2 4 6 A N E -A 36 0A 50 32,-1.4 32,-2.9 68,-0.1 2,-0.4 -0.987 52.0-156.6-164.5 158.0 98.9 -8.1 -11.7 5 7 A V E -A 35 0A 0 -2,-0.3 2,-0.4 30,-0.2 30,-0.2 -0.997 12.8-165.7-139.4 136.8 97.0 -10.1 -9.0 6 8 A K E -A 34 0A 84 28,-2.6 28,-2.4 -2,-0.4 2,-0.4 -0.992 4.7-160.4-131.1 133.2 93.4 -9.5 -7.9 7 9 A L E -A 33 0A 11 -2,-0.4 2,-0.4 26,-0.2 26,-0.2 -0.889 14.5-178.5-108.5 140.4 91.6 -10.7 -4.8 8 10 A S E -A 32 0A 42 24,-1.9 24,-3.3 -2,-0.4 2,-0.3 -0.991 27.4-121.4-145.5 134.8 87.8 -10.8 -4.6 9 11 A L E -A 31 0A 65 -2,-0.4 2,-0.4 22,-0.2 22,-0.2 -0.548 30.5-177.7 -73.9 130.8 85.3 -11.8 -2.0 10 12 A K E -A 30 0A 59 20,-3.0 20,-2.9 -2,-0.3 2,-0.4 -0.973 7.3-161.3-134.4 118.4 82.9 -14.6 -3.1 11 13 A R E -A 29 0A 125 -2,-0.4 2,-0.4 18,-0.2 18,-0.2 -0.835 7.2-176.0-105.2 137.4 80.1 -15.9 -0.9 12 14 A Y E -A 28 0A 25 16,-2.3 16,-3.5 -2,-0.4 2,-0.4 -0.992 17.7-138.2-130.3 136.0 78.3 -19.2 -1.3 13 15 A E E -A 27 0A 83 310,-0.4 310,-2.8 -2,-0.4 14,-0.2 -0.772 20.2-120.4 -98.3 139.7 75.4 -20.4 0.8 14 16 A Y E -C 322 0B 12 12,-2.2 308,-0.2 -2,-0.4 307,-0.1 -0.479 16.1-128.2 -73.6 145.5 75.1 -23.9 2.0 15 17 A E E S+ 0 0 118 306,-2.5 -1,-0.1 1,-0.2 307,-0.1 0.852 97.6 0.4 -61.2 -32.0 72.0 -25.9 0.8 16 18 A K E S- 0 0 84 305,-0.4 -1,-0.2 9,-0.1 9,-0.1 -0.975 102.2 -76.2-151.9 150.3 71.6 -26.6 4.6 17 19 A P E - 0 0 73 0, 0.0 2,-0.7 0, 0.0 9,-0.2 -0.229 44.9-136.5 -51.9 133.9 73.6 -25.6 7.7 18 20 A F E -A 25 0A 3 7,-3.2 7,-2.4 116,-0.1 2,-0.5 -0.861 21.7-166.2 -99.9 110.7 76.8 -27.7 7.9 19 21 A H E +A 24 0A 50 -2,-0.7 116,-3.1 116,-0.3 2,-0.3 -0.868 17.9 154.7-105.7 121.1 77.3 -28.9 11.5 20 22 A I E > -A 23 0A 0 3,-3.2 3,-2.6 -2,-0.5 141,-0.1 -0.843 59.8 -55.8-131.1 168.5 80.6 -30.3 12.7 21 23 A T T 3 S- 0 0 21 139,-0.5 140,-0.0 1,-0.3 -1,-0.0 -0.233 124.9 -6.1 -50.0 122.2 82.2 -30.5 16.1 22 24 A G T 3 S+ 0 0 64 1,-0.1 2,-0.3 168,-0.0 -1,-0.3 0.686 123.9 80.2 64.5 21.8 82.4 -26.9 17.4 23 25 A S E < -A 20 0A 27 -3,-2.6 -3,-3.2 2,-0.0 2,-0.5 -0.882 45.7-177.4-164.6 130.1 81.2 -25.3 14.2 24 26 A V E -A 19 0A 96 -2,-0.3 2,-0.4 -5,-0.2 -5,-0.2 -0.994 16.9-169.6-126.0 121.2 78.0 -24.6 12.3 25 27 A S E +A 18 0A 22 -7,-2.4 -7,-3.2 -2,-0.5 3,-0.1 -0.952 23.2 167.0-118.9 132.7 78.3 -22.9 8.9 26 28 A S E S+ 0 0 75 -2,-0.4 -12,-2.2 1,-0.3 2,-0.3 0.543 75.9 32.5-111.9 -18.0 75.5 -21.5 6.8 27 29 A E E -A 13 0A 61 -14,-0.2 2,-0.6 -9,-0.1 -1,-0.3 -0.993 65.2-144.8-142.5 146.8 77.7 -19.7 4.4 28 30 A S E -A 12 0A 8 -16,-3.5 -16,-2.3 -2,-0.3 2,-0.8 -0.951 15.4-164.0-114.2 113.0 81.1 -20.1 2.9 29 31 A R E +A 11 0A 65 -2,-0.6 -18,-0.2 -18,-0.2 2,-0.2 -0.862 18.6 173.4-102.0 108.6 83.0 -16.9 2.4 30 32 A N E -A 10 0A 1 -20,-2.9 -20,-3.0 -2,-0.8 2,-0.5 -0.636 30.1-129.9-111.6 168.0 86.0 -17.4 -0.0 31 33 A V E -AB 9 47A 0 16,-2.7 16,-2.9 -22,-0.2 2,-0.3 -0.965 20.4-147.5-120.8 113.7 88.5 -15.2 -1.7 32 34 A E E -AB 8 46A 16 -24,-3.3 -24,-1.9 -2,-0.5 2,-0.5 -0.622 11.0-153.9 -81.4 137.5 89.0 -15.7 -5.4 33 35 A V E -AB 7 45A 0 12,-3.3 12,-2.5 -2,-0.3 2,-0.5 -0.951 10.8-174.5-115.7 129.0 92.5 -15.1 -6.8 34 36 A E E -AB 6 44A 30 -28,-2.4 -28,-2.6 -2,-0.5 2,-0.4 -0.989 5.0-164.8-123.8 128.4 93.2 -14.0 -10.3 35 37 A I E -AB 5 43A 0 8,-3.4 8,-2.7 -2,-0.5 2,-0.5 -0.943 6.4-156.1-112.9 133.1 96.7 -13.8 -11.7 36 38 A V E -AB 4 42A 28 -32,-2.9 -33,-3.2 -2,-0.4 -32,-1.4 -0.939 5.2-156.4-114.7 128.2 97.3 -11.9 -15.0 37 39 A L E > -A 2 0A 2 4,-2.9 3,-2.4 -2,-0.5 -35,-0.2 -0.672 30.5-114.8 -99.3 154.6 100.4 -12.6 -17.2 38 40 A E T 3 S+ 0 0 126 -37,-2.4 -36,-0.1 1,-0.3 -1,-0.1 0.813 116.9 62.6 -56.4 -28.8 102.0 -10.2 -19.7 39 41 A S T 3 S- 0 0 71 -38,-0.2 -1,-0.3 1,-0.1 3,-0.1 0.650 121.4-107.8 -71.1 -16.3 100.9 -12.7 -22.3 40 42 A G S < S+ 0 0 46 -3,-2.4 -2,-0.1 1,-0.4 -1,-0.1 0.215 74.7 139.3 106.7 -14.9 97.3 -12.1 -21.4 41 43 A V - 0 0 28 -5,-0.1 -4,-2.9 66,-0.0 2,-0.5 -0.360 39.0-153.4 -63.1 142.0 96.9 -15.5 -19.8 42 44 A K E -B 36 0A 100 -6,-0.2 2,-0.4 -3,-0.1 -6,-0.2 -0.984 5.3-161.5-124.5 124.9 94.8 -15.4 -16.6 43 45 A G E -B 35 0A 0 -8,-2.7 -8,-3.4 -2,-0.5 2,-0.4 -0.859 9.9-156.5-105.3 141.2 95.3 -18.0 -13.8 44 46 A Y E +B 34 0A 68 -2,-0.4 2,-0.3 -10,-0.2 -10,-0.2 -0.916 17.5 162.6-123.0 146.4 92.6 -18.5 -11.1 45 47 A G E -B 33 0A 0 -12,-2.5 -12,-3.3 -2,-0.4 2,-0.4 -0.926 22.4-138.7-147.6 167.0 92.6 -19.9 -7.6 46 48 A E E -B 32 0A 0 -2,-0.3 2,-0.5 -14,-0.2 -14,-0.2 -0.996 3.8-154.4-138.8 133.8 90.3 -19.8 -4.6 47 49 A A E -B 31 0A 0 -16,-2.9 -16,-2.7 -2,-0.4 49,-0.1 -0.902 5.6-172.7-105.9 130.8 91.0 -19.4 -0.9 48 50 A S - 0 0 4 -2,-0.5 244,-0.2 -18,-0.2 -18,-0.1 -0.804 23.8-154.2-121.3 82.2 88.6 -20.8 1.6 49 51 A P - 0 0 25 0, 0.0 2,-0.4 0, 0.0 -20,-0.2 -0.183 5.4-153.3 -59.9 150.1 90.0 -19.5 4.9 50 52 A S >> - 0 0 18 215,-0.2 6,-2.0 1,-0.1 4,-1.2 -0.974 16.8-175.0-131.8 117.7 89.4 -21.2 8.2 51 53 A F H >5S+ 0 0 54 -2,-0.4 4,-0.6 4,-0.3 -1,-0.1 0.910 91.1 50.5 -74.1 -42.7 89.4 -19.4 11.5 52 54 A R H 45S+ 0 0 50 2,-0.1 -1,-0.1 1,-0.1 -2,-0.0 0.921 126.8 21.0 -61.0 -47.8 89.0 -22.6 13.4 53 55 A V H 45S+ 0 0 1 1,-0.1 -2,-0.2 3,-0.1 -1,-0.1 0.912 139.0 23.4 -91.6 -49.6 91.9 -24.5 11.7 54 56 A N H <5S- 0 0 2 -4,-1.2 -3,-0.2 2,-0.1 -2,-0.1 0.553 94.6-123.9 -96.2 -9.0 94.2 -21.8 10.2 55 57 A G << + 0 0 1 -5,-0.7 -4,-0.3 -4,-0.6 1063,-0.3 0.597 63.8 145.0 75.8 10.8 93.3 -18.9 12.5 56 58 A E - 0 0 4 -6,-2.0 2,-0.4 1061,-0.1 -1,-0.2 -0.386 37.8-159.5 -82.2 158.6 92.4 -17.0 9.3 57 59 A R >> - 0 0 56 -2,-0.1 4,-1.7 -3,-0.1 3,-0.9 -0.997 22.6-131.6-137.2 131.4 89.6 -14.4 8.8 58 60 A V H 3> S+ 0 0 7 -2,-0.4 4,-2.4 1,-0.3 5,-0.2 0.855 107.5 56.5 -51.1 -40.4 88.3 -13.5 5.3 59 61 A E H 3> S+ 0 0 60 1,-0.2 4,-1.5 2,-0.2 -1,-0.3 0.861 106.1 52.2 -60.9 -35.9 88.6 -9.7 6.1 60 62 A A H <> S+ 0 0 1 -3,-0.9 4,-0.7 2,-0.2 -1,-0.2 0.896 108.0 50.0 -67.9 -41.5 92.3 -10.2 6.9 61 63 A L H >< S+ 0 0 0 -4,-1.7 3,-1.3 1,-0.2 -2,-0.2 0.952 111.1 48.4 -61.5 -49.7 92.9 -12.0 3.6 62 64 A L H >< S+ 0 0 53 -4,-2.4 3,-1.3 1,-0.3 -1,-0.2 0.839 104.0 64.1 -60.1 -31.7 91.3 -9.3 1.5 63 65 A A H 3< S+ 0 0 37 -4,-1.5 3,-0.3 1,-0.2 -1,-0.3 0.704 98.7 52.0 -67.1 -22.3 93.3 -6.7 3.5 64 66 A I T S+ 0 0 47 -3,-1.3 4,-2.6 1,-0.2 5,-0.2 0.921 78.1 49.3 -50.7 -51.0 95.9 -7.8 -1.6 66 68 A N H > S+ 0 0 111 -3,-0.3 4,-2.4 1,-0.2 -1,-0.2 0.886 109.3 52.5 -58.0 -41.3 98.4 -5.1 -2.3 67 69 A A H > S+ 0 0 14 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.903 110.2 47.2 -62.3 -42.9 101.1 -7.0 -0.3 68 70 A V H X S+ 0 0 0 -4,-2.2 4,-1.9 2,-0.2 5,-0.3 0.935 110.3 53.3 -64.2 -44.9 100.5 -10.2 -2.3 69 71 A R H X S+ 0 0 62 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.927 110.5 46.7 -55.4 -47.2 100.6 -8.2 -5.6 70 72 A E H < S+ 0 0 154 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.857 108.8 57.2 -64.1 -36.0 104.0 -6.7 -4.6 71 73 A M H < S+ 0 0 38 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.879 121.6 19.4 -64.9 -39.2 105.3 -10.1 -3.6 72 74 A I H >< S+ 0 0 0 -4,-1.9 3,-1.6 -3,-0.2 -70,-0.4 0.651 88.5 106.1-112.7 -16.1 104.8 -11.9 -6.9 73 75 A T T 3< S+ 0 0 44 -4,-2.2 -70,-0.2 -5,-0.3 3,-0.1 -0.370 81.0 37.1 -63.9 146.4 104.3 -9.5 -9.8 74 76 A G T 3 S+ 0 0 45 -72,-3.1 2,-0.4 1,-0.3 -1,-0.2 0.334 91.5 113.7 95.0 -8.0 107.4 -9.4 -12.0 75 77 A I < - 0 0 27 -3,-1.6 -73,-2.2 -73,-0.2 2,-0.4 -0.818 67.3-124.6-102.7 138.3 108.1 -13.1 -11.7 76 78 A D > - 0 0 27 -2,-0.4 3,-2.3 -75,-0.3 7,-0.2 -0.627 13.8-136.6 -78.4 131.3 107.8 -15.6 -14.6 77 79 A V G > S+ 0 0 0 -2,-0.4 3,-0.9 1,-0.3 -1,-0.1 0.643 102.2 70.9 -64.2 -11.6 105.4 -18.4 -13.8 78 80 A R G 3 S+ 0 0 97 1,-0.3 -1,-0.3 2,-0.1 385,-0.2 0.655 94.5 55.6 -77.7 -12.7 108.0 -20.8 -15.4 79 81 A N G X> S+ 0 0 4 -3,-2.3 3,-2.4 1,-0.2 4,-1.0 -0.268 71.8 148.5-106.2 42.7 110.1 -20.1 -12.3 80 82 A Y H <> + 0 0 43 -3,-0.9 4,-2.5 1,-0.3 -1,-0.2 0.727 59.8 68.7 -52.2 -25.4 107.1 -21.2 -10.2 81 83 A A H 3> S+ 0 0 14 382,-2.2 4,-2.3 1,-0.2 -1,-0.3 0.825 98.3 52.3 -64.6 -29.4 109.5 -22.5 -7.5 82 84 A R H <> S+ 0 0 63 -3,-2.4 4,-2.2 381,-0.5 -1,-0.2 0.912 109.4 48.1 -71.2 -41.5 110.4 -18.9 -6.8 83 85 A I H X S+ 0 0 0 -4,-1.0 4,-2.8 -7,-0.2 -2,-0.2 0.888 111.1 52.4 -64.3 -39.3 106.7 -18.0 -6.4 84 86 A F H X S+ 0 0 16 -4,-2.5 4,-1.4 2,-0.2 -2,-0.2 0.944 109.5 47.5 -62.2 -49.0 106.3 -21.0 -4.1 85 87 A E H < S+ 0 0 94 -4,-2.3 4,-0.4 2,-0.2 -2,-0.2 0.908 114.3 47.7 -60.0 -42.4 109.1 -20.0 -1.8 86 88 A I H >< S+ 0 0 25 -4,-2.2 3,-1.7 1,-0.2 -2,-0.2 0.952 112.6 47.0 -64.3 -49.9 107.8 -16.4 -1.7 87 89 A T H >< S+ 0 0 1 -4,-2.8 3,-2.0 1,-0.3 -1,-0.2 0.673 94.6 76.2 -67.6 -15.5 104.3 -17.4 -0.9 88 90 A D T 3< S+ 0 0 44 -4,-1.4 3,-0.4 1,-0.3 -1,-0.3 0.759 83.5 69.0 -64.9 -20.8 105.5 -19.8 1.7 89 91 A R T < S+ 0 0 120 -3,-1.7 3,-0.4 -4,-0.4 2,-0.3 0.617 81.6 76.3 -71.5 -10.9 106.0 -16.6 3.7 90 92 A L X + 0 0 0 -3,-2.0 3,-1.9 1,-0.2 7,-0.4 -0.186 53.0 134.7 -91.9 42.3 102.2 -16.4 3.9 91 93 A F T 3 S+ 0 0 61 -3,-0.4 -1,-0.2 -2,-0.3 -2,-0.1 0.695 70.4 56.5 -66.2 -15.4 102.0 -19.1 6.5 92 94 A G T 3 S+ 0 0 16 -3,-0.4 -1,-0.3 989,-0.3 -2,-0.1 0.524 114.0 40.4 -89.8 -7.1 99.5 -17.0 8.4 93 95 A F S X> S+ 0 0 6 -3,-1.9 4,-2.3 1,-0.1 3,-1.1 -0.380 71.9 156.4-134.3 52.3 97.3 -16.9 5.3 94 96 A P H 3> S+ 0 0 4 0, 0.0 4,-2.4 0, 0.0 5,-0.1 0.797 71.3 55.8 -52.0 -36.2 97.7 -20.5 4.1 95 97 A S H 3> S+ 0 0 0 2,-0.2 4,-2.0 1,-0.2 171,-0.1 0.837 111.7 44.7 -68.7 -29.0 94.4 -20.6 2.1 96 98 A L H <> S+ 0 0 0 -3,-1.1 4,-2.9 2,-0.2 5,-0.3 0.866 109.1 56.2 -78.4 -39.1 95.6 -17.6 0.1 97 99 A K H X S+ 0 0 11 -4,-2.3 4,-2.5 -7,-0.4 172,-0.2 0.934 110.6 46.6 -55.2 -45.6 99.1 -19.2 -0.2 98 100 A A H X S+ 0 0 1 -4,-2.4 4,-2.8 2,-0.2 5,-0.3 0.942 111.0 49.5 -63.4 -50.8 97.3 -22.1 -1.8 99 101 A A H X S+ 0 0 0 -4,-2.0 4,-2.4 1,-0.2 -2,-0.2 0.911 114.2 45.9 -57.7 -43.8 95.1 -20.0 -4.1 100 102 A V H X S+ 0 0 0 -4,-2.9 4,-2.0 2,-0.2 -1,-0.2 0.925 112.7 49.8 -66.3 -44.5 98.1 -18.0 -5.4 101 103 A Q H X S+ 0 0 0 -4,-2.5 4,-1.7 -5,-0.3 -2,-0.2 0.900 114.5 44.1 -63.5 -39.6 100.2 -21.1 -5.9 102 104 A F H X S+ 0 0 1 -4,-2.8 4,-3.1 2,-0.2 5,-0.2 0.920 109.4 55.3 -71.3 -41.5 97.5 -22.9 -7.8 103 105 A A H X S+ 0 0 0 -4,-2.4 4,-2.4 -5,-0.3 5,-0.2 0.887 106.6 54.7 -56.0 -36.2 96.7 -19.9 -9.9 104 106 A T H X S+ 0 0 0 -4,-2.0 4,-2.5 1,-0.2 -1,-0.2 0.944 111.0 42.0 -62.4 -49.1 100.4 -19.8 -10.8 105 107 A L H X S+ 0 0 5 -4,-1.7 4,-3.0 1,-0.2 5,-0.2 0.859 111.8 56.8 -67.4 -33.7 100.3 -23.4 -12.1 106 108 A D H X S+ 0 0 4 -4,-3.1 4,-1.5 2,-0.2 -2,-0.2 0.921 111.5 41.9 -62.6 -43.2 96.9 -22.8 -13.8 107 109 A A H X S+ 0 0 0 -4,-2.4 4,-2.0 -5,-0.2 -2,-0.2 0.895 115.1 51.1 -70.4 -41.3 98.5 -19.9 -15.8 108 110 A L H X S+ 0 0 8 -4,-2.5 4,-2.1 1,-0.2 5,-0.2 0.945 107.6 51.2 -62.1 -49.2 101.7 -21.9 -16.5 109 111 A S H X>S+ 0 0 4 -4,-3.0 5,-2.7 1,-0.2 4,-0.9 0.887 108.6 52.9 -57.4 -39.0 99.9 -24.9 -17.8 110 112 A Q H ><5S+ 0 0 77 -4,-1.5 3,-0.7 -5,-0.2 -1,-0.2 0.931 109.5 48.5 -62.2 -44.2 97.9 -22.7 -20.1 111 113 A E H 3<5S+ 0 0 78 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.818 113.5 46.9 -65.7 -30.3 101.1 -21.2 -21.5 112 114 A L H 3<5S- 0 0 29 -4,-2.1 -1,-0.2 -5,-0.1 -2,-0.2 0.561 115.3-116.5 -87.4 -9.2 102.6 -24.6 -21.9 113 115 A G T <<5S+ 0 0 70 -4,-0.9 -3,-0.2 -3,-0.7 2,-0.2 0.783 80.7 87.0 81.1 28.3 99.5 -25.9 -23.6 114 116 A T S > - 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