==== 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 3DES . 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) . 48298.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 972 70.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 122 8.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 139 10.1 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 . 1 0.1 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 . 69 5.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 134 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 443 32.3 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 3 5 0 1 11 4 0 0 4 2 2 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 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 . 2 2 7 1 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 6 2 0 0 0 1 3 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 0 118 0, 0.0 37,-2.4 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 148.4 106.4 -13.0 -16.1 2 4 A I E +A 37 0A 2 73,-1.9 72,-2.9 70,-0.4 35,-0.3 -0.640 360.0 176.3 -79.0 123.8 103.7 -11.9 -13.7 3 5 A V E + 0 0 80 33,-3.0 2,-0.3 -2,-0.5 34,-0.2 0.559 65.3 1.6-103.7 -11.8 102.6 -8.3 -14.3 4 6 A N E -A 36 0A 49 32,-1.3 32,-2.8 68,-0.1 2,-0.4 -0.968 51.1-153.6-171.6 156.2 99.8 -8.2 -11.8 5 7 A V E -A 35 0A 0 -2,-0.3 2,-0.4 30,-0.2 30,-0.2 -0.994 13.5-166.7-135.4 139.9 97.9 -10.1 -9.0 6 8 A K E -A 34 0A 100 28,-2.3 28,-1.9 -2,-0.4 2,-0.4 -0.993 4.1-164.7-134.9 132.1 94.3 -9.5 -7.9 7 9 A L E +A 33 0A 12 -2,-0.4 2,-0.3 26,-0.2 26,-0.2 -0.888 14.8 172.2-110.8 142.2 92.4 -10.7 -4.8 8 10 A S E -A 32 0A 53 24,-1.5 24,-2.7 -2,-0.4 2,-0.1 -0.969 31.8-113.6-154.4 137.0 88.6 -10.6 -4.5 9 11 A L E -A 31 0A 62 -2,-0.3 2,-0.4 22,-0.2 22,-0.2 -0.412 29.5-176.5 -69.4 141.2 86.0 -11.9 -2.1 10 12 A K E -A 30 0A 73 20,-2.6 20,-2.8 -2,-0.1 2,-0.4 -0.967 8.3-157.8-141.2 120.1 83.6 -14.6 -3.3 11 13 A R E -A 29 0A 122 -2,-0.4 2,-0.4 18,-0.2 18,-0.2 -0.812 8.7-176.0-104.6 141.7 80.8 -15.9 -1.1 12 14 A Y E -A 28 0A 22 16,-2.2 16,-3.5 -2,-0.4 2,-0.3 -0.998 17.0-139.9-134.3 135.6 79.0 -19.3 -1.5 13 15 A E E -AB 27 323A 78 310,-0.5 310,-3.0 -2,-0.4 14,-0.3 -0.745 20.8-118.7 -97.8 145.3 76.1 -20.4 0.6 14 16 A Y E - B 0 322A 13 12,-2.3 308,-0.2 -2,-0.3 307,-0.1 -0.552 17.7-124.3 -80.4 145.4 75.7 -24.0 1.9 15 17 A E E S- 0 0 119 306,-2.5 -1,-0.1 1,-0.2 307,-0.1 0.916 98.7 -8.6 -51.4 -43.6 72.7 -26.1 0.7 16 18 A K E S- 0 0 99 305,-0.4 -1,-0.2 9,-0.1 9,-0.1 -0.963 102.2 -66.8-149.1 158.4 72.2 -26.5 4.5 17 19 A P E - 0 0 80 0, 0.0 2,-0.7 0, 0.0 9,-0.2 -0.197 47.5-136.3 -51.1 134.8 74.2 -25.6 7.6 18 20 A F E -A 25 0A 9 7,-3.0 7,-2.0 116,-0.1 2,-0.5 -0.863 21.5-166.8-100.7 111.6 77.4 -27.6 7.9 19 21 A H E +A 24 0A 52 -2,-0.7 116,-3.2 116,-0.2 2,-0.3 -0.880 17.6 154.5-107.5 120.8 78.0 -28.9 11.4 20 22 A I E > -A 23 0A 4 3,-2.6 3,-1.9 -2,-0.5 141,-0.1 -0.845 60.4 -52.1-130.7 167.6 81.3 -30.4 12.6 21 23 A T T 3 S- 0 0 19 139,-0.5 -1,-0.1 -2,-0.3 140,-0.0 -0.160 124.4 -8.6 -46.3 119.7 82.8 -30.6 16.1 22 24 A G T 3 S+ 0 0 61 1,-0.0 -1,-0.3 168,-0.0 2,-0.2 0.796 123.0 77.4 60.5 36.1 82.8 -27.1 17.5 23 25 A S E < -A 20 0A 37 -3,-1.9 -3,-2.6 2,-0.0 2,-0.4 -0.804 47.9-171.9-175.7 130.0 81.7 -25.3 14.4 24 26 A V E -A 19 0A 94 -2,-0.2 2,-0.4 -5,-0.2 -5,-0.2 -0.991 14.4-169.7-125.5 131.0 78.6 -24.6 12.3 25 27 A S E +A 18 0A 35 -7,-2.0 -7,-3.0 -2,-0.4 3,-0.1 -0.975 21.0 175.6-126.0 138.0 78.8 -22.8 8.9 26 28 A S E S+ 0 0 78 -2,-0.4 -12,-2.3 1,-0.3 2,-0.3 0.560 76.4 20.6-110.3 -17.2 76.1 -21.5 6.8 27 29 A E E -A 13 0A 67 -14,-0.3 2,-0.5 -9,-0.1 -1,-0.3 -0.986 66.1-133.1-150.1 157.8 78.3 -19.9 4.1 28 30 A S E -A 12 0A 8 -16,-3.5 -16,-2.2 -2,-0.3 2,-0.8 -0.964 16.1-161.0-116.0 120.2 81.9 -20.2 2.8 29 31 A R E +A 11 0A 57 -2,-0.5 2,-0.2 -18,-0.2 -18,-0.2 -0.880 20.2 176.9-105.2 108.0 83.8 -16.9 2.2 30 32 A N E -A 10 0A 1 -20,-2.8 -20,-2.6 -2,-0.8 2,-0.6 -0.664 27.8-133.0-110.1 164.7 86.7 -17.5 -0.1 31 33 A V E -AC 9 47A 0 16,-2.8 16,-2.7 -2,-0.2 2,-0.3 -0.955 20.3-148.7-118.6 112.4 89.3 -15.3 -1.7 32 34 A E E -AC 8 46A 15 -24,-2.7 -24,-1.5 -2,-0.6 2,-0.4 -0.603 9.6-154.8 -82.0 138.4 89.8 -15.7 -5.4 33 35 A V E -AC 7 45A 0 12,-2.9 12,-2.4 -2,-0.3 2,-0.4 -0.939 11.4-177.1-115.8 135.0 93.3 -15.1 -6.8 34 36 A E E -AC 6 44A 29 -28,-1.9 -28,-2.3 -2,-0.4 2,-0.4 -0.996 5.5-166.0-131.3 126.4 94.1 -14.1 -10.4 35 37 A I E -AC 5 43A 0 8,-2.8 8,-2.6 -2,-0.4 2,-0.4 -0.930 8.4-152.4-113.1 140.9 97.6 -13.6 -11.7 36 38 A V E -AC 4 42A 28 -32,-2.8 -33,-3.0 -2,-0.4 -32,-1.3 -0.942 5.8-154.1-115.3 132.0 98.2 -11.9 -15.1 37 39 A L E > -A 2 0A 2 4,-2.6 3,-2.6 -2,-0.4 -35,-0.2 -0.731 29.2-115.9-102.5 153.0 101.2 -12.6 -17.3 38 40 A E T 3 S+ 0 0 130 -37,-2.4 -36,-0.1 1,-0.3 -1,-0.1 0.787 116.6 63.0 -56.2 -26.7 102.8 -10.2 -19.8 39 41 A S T 3 S- 0 0 72 -38,-0.3 -1,-0.3 2,-0.1 3,-0.1 0.613 121.1-108.5 -73.9 -13.4 101.7 -12.7 -22.4 40 42 A G S < S+ 0 0 43 -3,-2.6 -2,-0.1 1,-0.4 2,-0.1 0.282 74.6 138.2 102.3 -11.0 98.1 -12.1 -21.5 41 43 A V - 0 0 30 -5,-0.1 -4,-2.6 66,-0.0 2,-0.4 -0.455 39.9-152.3 -69.7 140.6 97.7 -15.5 -19.9 42 44 A K E -C 36 0A 89 -6,-0.2 2,-0.4 -2,-0.1 -6,-0.2 -0.967 4.8-159.0-119.8 130.3 95.7 -15.5 -16.7 43 45 A G E -C 35 0A 0 -8,-2.6 -8,-2.8 -2,-0.4 2,-0.4 -0.877 10.2-156.3-108.3 140.6 96.1 -18.0 -13.8 44 46 A Y E +C 34 0A 71 -2,-0.4 2,-0.3 -10,-0.2 -10,-0.2 -0.909 17.4 162.3-121.7 146.5 93.4 -18.6 -11.2 45 47 A G E -C 33 0A 0 -12,-2.4 -12,-2.9 -2,-0.4 2,-0.4 -0.936 22.8-138.4-148.3 166.4 93.4 -20.0 -7.7 46 48 A E E -C 32 0A 0 -2,-0.3 2,-0.5 -14,-0.2 -14,-0.2 -0.994 4.8-157.0-137.8 132.1 91.1 -20.0 -4.7 47 49 A A E -C 31 0A 0 -16,-2.7 -16,-2.8 -2,-0.4 49,-0.1 -0.906 5.3-173.5-106.4 131.4 91.8 -19.5 -1.0 48 50 A S - 0 0 4 -2,-0.5 244,-0.3 -18,-0.2 -18,-0.1 -0.757 22.0-154.7-123.5 79.6 89.3 -20.9 1.5 49 51 A P - 0 0 23 0, 0.0 2,-0.5 0, 0.0 -20,-0.2 -0.187 5.0-154.3 -58.5 144.3 90.8 -19.6 4.8 50 52 A S > - 0 0 9 215,-0.2 6,-2.0 1,-0.1 4,-1.1 -0.985 13.4-171.8-124.6 122.1 90.0 -21.3 8.1 51 53 A F H > S+ 0 0 54 -2,-0.5 4,-0.9 4,-0.3 -1,-0.1 0.910 91.2 47.6 -75.9 -42.7 90.1 -19.5 11.4 52 54 A R H 4 S+ 0 0 49 2,-0.1 -1,-0.1 3,-0.1 -2,-0.0 0.895 126.1 25.8 -64.0 -45.6 89.8 -22.7 13.4 53 55 A V H 4 S+ 0 0 0 1,-0.1 -2,-0.2 3,-0.1 -1,-0.1 0.928 138.9 20.2 -88.3 -49.8 92.5 -24.6 11.6 54 56 A N H < S- 0 0 3 -4,-1.1 -3,-0.2 2,-0.1 -2,-0.1 0.483 93.4-122.4-101.5 -3.7 94.8 -22.0 10.2 55 57 A G < + 0 0 1 -4,-0.9 -4,-0.3 -5,-0.4 1063,-0.2 0.607 64.9 144.9 72.1 10.3 94.0 -19.0 12.4 56 58 A E - 0 0 5 -6,-2.0 2,-0.4 4,-0.0 -1,-0.2 -0.434 36.3-160.3 -82.3 155.7 93.2 -17.1 9.2 57 59 A R >> - 0 0 61 -2,-0.1 4,-1.7 -3,-0.1 3,-0.7 -0.999 23.3-129.8-136.4 133.2 90.4 -14.5 8.7 58 60 A V H 3> S+ 0 0 11 -2,-0.4 4,-2.2 1,-0.2 5,-0.2 0.855 107.7 54.2 -47.8 -44.9 89.0 -13.4 5.4 59 61 A E H 3> S+ 0 0 69 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.872 106.2 52.6 -60.3 -40.1 89.5 -9.7 6.1 60 62 A A H <> S+ 0 0 1 -3,-0.7 4,-0.7 2,-0.2 -1,-0.2 0.887 107.7 51.1 -65.6 -38.9 93.2 -10.2 6.8 61 63 A L H >< S+ 0 0 0 -4,-1.7 3,-1.3 1,-0.2 -2,-0.2 0.954 110.9 47.8 -63.2 -48.5 93.8 -12.0 3.5 62 64 A L H >< S+ 0 0 51 -4,-2.2 3,-1.3 1,-0.3 -1,-0.2 0.848 104.4 63.8 -61.0 -32.6 92.1 -9.3 1.5 63 65 A A H 3< S+ 0 0 37 -4,-1.8 3,-0.3 1,-0.2 -1,-0.3 0.698 99.6 50.9 -66.3 -21.8 94.2 -6.7 3.4 64 66 A I T S+ 0 0 49 -3,-1.3 4,-2.4 1,-0.2 -1,-0.2 0.906 78.7 49.0 -51.5 -46.4 96.7 -7.9 -1.6 66 68 A N H > S+ 0 0 110 -3,-0.3 4,-2.5 1,-0.2 -1,-0.2 0.900 108.5 52.8 -63.0 -41.9 99.3 -5.2 -2.3 67 69 A A H > S+ 0 0 15 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.921 110.3 47.8 -60.4 -43.5 102.0 -7.0 -0.4 68 70 A V H X S+ 0 0 0 -4,-2.3 4,-2.0 2,-0.2 5,-0.3 0.938 109.4 53.7 -62.2 -47.2 101.4 -10.2 -2.4 69 71 A R H X S+ 0 0 65 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.931 110.1 47.1 -52.3 -49.2 101.4 -8.3 -5.6 70 72 A E H < S+ 0 0 158 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.814 109.1 57.0 -64.2 -31.1 104.8 -6.8 -4.7 71 73 A M H < S+ 0 0 36 -4,-1.7 -2,-0.2 -3,-0.2 -1,-0.2 0.922 120.3 20.8 -68.4 -45.1 106.2 -10.2 -3.7 72 74 A I H >< S+ 0 0 0 -4,-2.0 3,-1.5 -3,-0.1 -70,-0.4 0.703 88.9 105.7-104.0 -20.9 105.6 -12.1 -7.0 73 75 A T T 3< S+ 0 0 45 -4,-2.2 -70,-0.2 -5,-0.3 3,-0.1 -0.299 80.3 36.6 -60.8 145.1 105.2 -9.6 -9.9 74 76 A G T 3 S+ 0 0 44 -72,-2.9 2,-0.4 1,-0.3 -1,-0.2 0.377 91.4 114.3 94.6 -5.4 108.3 -9.6 -12.1 75 77 A I < - 0 0 26 -3,-1.5 -73,-1.9 -73,-0.2 2,-0.3 -0.832 67.0-125.3-103.4 137.6 108.9 -13.3 -11.8 76 78 A D > - 0 0 27 -2,-0.4 3,-2.2 -75,-0.3 7,-0.2 -0.621 14.4-135.9 -77.7 133.7 108.6 -15.7 -14.7 77 79 A V G > S+ 0 0 0 -2,-0.3 3,-0.9 1,-0.3 -1,-0.1 0.657 103.4 69.6 -65.3 -11.1 106.2 -18.6 -14.0 78 80 A R G 3 S+ 0 0 102 1,-0.3 -1,-0.3 2,-0.1 385,-0.2 0.667 94.9 55.9 -78.5 -13.7 108.8 -20.9 -15.5 79 81 A N G X> S+ 0 0 5 -3,-2.2 3,-1.8 1,-0.2 4,-0.9 -0.253 71.9 146.4-104.9 41.3 110.9 -20.1 -12.4 80 82 A Y H <> + 0 0 43 -3,-0.9 4,-2.7 1,-0.3 5,-0.2 0.743 58.2 69.6 -53.2 -27.6 108.0 -21.3 -10.2 81 83 A A H 3> S+ 0 0 14 382,-2.1 4,-2.7 1,-0.2 -1,-0.3 0.901 98.6 52.5 -58.3 -37.7 110.3 -22.7 -7.5 82 84 A R H <> S+ 0 0 63 -3,-1.8 4,-2.4 381,-0.6 -1,-0.2 0.917 108.6 48.6 -62.8 -43.9 111.2 -19.0 -6.8 83 85 A I H X S+ 0 0 0 -4,-0.9 4,-2.9 -7,-0.2 -2,-0.2 0.912 111.0 51.4 -63.0 -41.2 107.5 -18.1 -6.5 84 86 A F H X S+ 0 0 16 -4,-2.7 4,-1.1 1,-0.2 -2,-0.2 0.944 110.1 48.6 -61.0 -47.8 107.0 -21.1 -4.1 85 87 A E H < S+ 0 0 95 -4,-2.7 3,-0.4 1,-0.2 4,-0.3 0.921 113.9 46.1 -59.3 -45.1 109.9 -20.1 -1.9 86 88 A I H >< S+ 0 0 30 -4,-2.4 3,-1.8 1,-0.2 -2,-0.2 0.942 111.9 49.7 -63.8 -48.7 108.7 -16.5 -1.7 87 89 A T H >< S+ 0 0 0 -4,-2.9 3,-1.7 1,-0.3 -1,-0.2 0.650 92.7 77.4 -67.6 -12.9 105.1 -17.5 -1.0 88 90 A D T 3< S+ 0 0 45 -4,-1.1 3,-0.5 -3,-0.4 -1,-0.3 0.734 81.6 69.0 -67.0 -19.8 106.3 -19.8 1.8 89 91 A R T < S+ 0 0 126 -3,-1.8 3,-0.4 -4,-0.3 -1,-0.3 0.618 82.1 75.9 -72.0 -12.2 106.8 -16.7 3.9 90 92 A L X + 0 0 2 -3,-1.7 3,-2.0 1,-0.2 7,-0.4 -0.145 53.4 132.2 -89.9 38.7 103.0 -16.5 3.9 91 93 A F T 3 S+ 0 0 66 -3,-0.5 -1,-0.2 1,-0.3 -2,-0.1 0.656 70.3 58.3 -65.6 -12.8 102.8 -19.3 6.5 92 94 A G T 3 S+ 0 0 15 -3,-0.4 -1,-0.3 989,-0.2 -2,-0.1 0.574 111.8 41.2 -89.2 -11.0 100.4 -17.0 8.4 93 95 A F S X> S+ 0 0 6 -3,-2.0 4,-2.1 1,-0.1 3,-1.0 -0.396 72.2 159.6-130.5 53.2 98.1 -17.0 5.3 94 96 A P H 3> S+ 0 0 4 0, 0.0 4,-2.4 0, 0.0 5,-0.1 0.845 72.5 52.8 -45.6 -48.2 98.4 -20.7 4.2 95 97 A S H 3> S+ 0 0 0 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.854 111.1 47.9 -61.1 -33.6 95.2 -20.7 2.1 96 98 A L H <> S+ 0 0 0 -3,-1.0 4,-2.5 2,-0.2 -1,-0.2 0.872 107.8 55.2 -73.2 -37.4 96.4 -17.7 0.2 97 99 A K H X S+ 0 0 11 -4,-2.1 4,-2.5 -7,-0.4 172,-0.3 0.919 109.0 49.2 -59.8 -42.8 99.8 -19.3 -0.3 98 100 A A H X S+ 0 0 1 -4,-2.4 4,-2.8 -5,-0.2 5,-0.3 0.964 109.6 49.6 -62.1 -53.2 98.0 -22.2 -1.9 99 101 A A H X S+ 0 0 0 -4,-2.1 4,-2.5 1,-0.2 -2,-0.2 0.900 114.4 45.5 -53.2 -45.4 95.8 -20.1 -4.2 100 102 A V H X S+ 0 0 0 -4,-2.5 4,-1.7 2,-0.2 -1,-0.2 0.916 112.2 49.7 -67.1 -44.8 98.9 -18.2 -5.4 101 103 A Q H X S+ 0 0 0 -4,-2.5 4,-1.6 -5,-0.2 -2,-0.2 0.911 115.3 44.0 -64.1 -38.5 101.1 -21.2 -5.9 102 104 A F H X S+ 0 0 3 -4,-2.8 4,-3.0 2,-0.2 5,-0.2 0.923 107.9 56.4 -72.4 -41.2 98.4 -23.0 -7.9 103 105 A A H X S+ 0 0 0 -4,-2.5 4,-2.1 -5,-0.3 -1,-0.2 0.862 106.5 55.3 -55.8 -32.2 97.5 -19.9 -10.0 104 106 A T H X S+ 0 0 0 -4,-1.7 4,-2.7 2,-0.2 -1,-0.2 0.937 109.7 42.2 -66.2 -48.5 101.1 -20.0 -10.9 105 107 A L H X S+ 0 0 4 -4,-1.6 4,-2.9 2,-0.2 5,-0.2 0.845 111.9 56.8 -68.2 -32.4 101.0 -23.6 -12.2 106 108 A D H X S+ 0 0 4 -4,-3.0 4,-1.4 2,-0.2 -1,-0.2 0.927 112.0 41.3 -63.1 -43.8 97.7 -22.9 -13.9 107 109 A A H X S+ 0 0 0 -4,-2.1 4,-1.9 -5,-0.2 -2,-0.2 0.914 114.9 52.0 -69.6 -43.5 99.3 -20.0 -15.8 108 110 A L H X S+ 0 0 8 -4,-2.7 4,-2.1 1,-0.2 5,-0.2 0.936 108.1 50.0 -59.3 -49.1 102.5 -22.0 -16.5 109 111 A S H X>S+ 0 0 2 -4,-2.9 5,-3.0 1,-0.2 4,-0.9 0.858 107.8 54.6 -61.2 -34.5 100.7 -25.0 -17.9 110 112 A Q H <5S+ 0 0 76 -4,-1.4 3,-0.5 -5,-0.2 -1,-0.2 0.921 109.5 47.5 -65.1 -41.3 98.7 -22.7 -20.2 111 113 A E H <5S+ 0 0 80 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.859 113.6 47.1 -67.2 -34.8 101.9 -21.3 -21.6 112 114 A L H <5S- 0 0 29 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.581 115.2-118.2 -82.3 -9.6 103.4 -24.8 -22.0 113 115 A G T <5S+ 0 0 70 -4,-0.9 -3,-0.2 -3,-0.5 2,-0.2 0.790 79.9 89.1 79.1 28.2 100.2 -25.9 -23.7 114 116 A T S - 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0 0 20 -5,-1.8 2,-0.4 2,-0.0 -1,-0.3 -0.704 39.7-149.2 -89.8 137.4 142.1 -25.6 8.2 551 211 B D - 0 0 95 -2,-0.4 2,-0.6 -3,-0.1 -26,-0.4 -0.898 2.0-154.5-110.2 134.6 138.4 -25.7 7.6 552 212 B I - 0 0 1 -2,-0.4 -26,-0.2 1,-0.2 3,-0.2 -0.929 3.6-161.3-109.1 120.5 136.6 -28.5 5.7 553 213 B A S S+ 0 0 10 -28,-2.6 2,-0.3 -2,-0.6 -27,-0.2 0.899 80.4 6.5 -64.8 -43.9 133.3 -27.6 4.0 554 214 B V E -u 526 0F 0 -29,-1.0 -27,-2.4 22,-0.1 2,-0.7 -0.984 59.0-157.1-146.7 132.8 132.2 -31.2 3.7 555 215 B Y E -uv 527 578F 1 22,-2.9 24,-2.6 -2,-0.3 2,-0.3 -0.897 28.1-147.4-111.2 97.6 133.7 -34.5 5.0 556 216 B E E -uv 528 579F 0 -29,-3.1 -27,-1.9 -2,-0.7 -26,-0.4 -0.513 51.2 -38.9 -78.0 133.5 132.4 -37.2 2.7 557 217 B Q + 0 0 0 22,-2.3 -26,-3.0 -2,-0.3 -25,-0.3 0.740 61.4 176.9 20.1 76.2 131.6 -40.8 3.8 558 218 B P + 0 0 0 0, 0.0 -25,-1.9 0, 0.0 2,-0.2 0.809 61.0 42.0 -72.8 -27.9 134.5 -41.4 6.1 559 219 B V S S- 0 0 1 1,-0.2 -28,-0.2 -27,-0.2 -27,-0.2 -0.632 101.6 -63.0-116.7 174.2 133.4 -44.9 7.1 560 220 B R > - 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