==== 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 12-JUN-08 3DG7 . COMPND 2 MOLECULE: MUCONATE CYCLOISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM SMEGMATIS; . AUTHOR A.A.FEDOROV,E.V.FEDOROV,A.SAKAI,J.A.GERLT,S.C.ALMO . 1464 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 47478.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1016 69.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 120 8.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 147 10.0 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 0.5 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 . 60 4.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 119 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 471 32.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 28 1.9 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 8 8 0 4 4 0 16 4 0 4 1 7 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 16 0 8 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 . 20 0 4 1 3 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 ANTIPARALLEL BRIDGES PER LADDER . 4 8 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 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 1 A M 0 0 51 0, 0.0 78,-2.1 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 46.1 25.1 -20.6 16.0 2 2 A K B -A 78 0A 102 76,-0.2 37,-1.7 77,-0.1 2,-0.5 -0.786 360.0-119.9 -97.5 135.9 24.6 -21.7 12.4 3 3 A I E +B 38 0B 1 74,-3.1 73,-2.4 -2,-0.4 35,-0.3 -0.620 35.4 169.8 -74.1 122.1 21.1 -22.4 11.1 4 4 A V E + 0 0 74 33,-3.1 2,-0.3 -2,-0.5 34,-0.2 0.636 64.5 3.0-105.9 -20.7 21.0 -26.0 9.9 5 5 A A E -B 37 0B 36 32,-1.4 32,-3.3 69,-0.1 2,-0.4 -0.986 49.8-159.9-163.7 154.0 17.3 -26.4 9.4 6 6 A I E -B 36 0B 15 -2,-0.3 2,-0.3 30,-0.2 30,-0.2 -0.973 19.9-170.6-139.3 120.5 14.0 -24.5 9.6 7 7 A G E -B 35 0B 22 28,-2.4 28,-2.4 -2,-0.4 2,-0.4 -0.808 14.9-156.5-116.1 157.5 10.7 -26.3 9.9 8 8 A A E -B 34 0B 5 -2,-0.3 26,-0.2 26,-0.2 59,-0.1 -0.948 13.7-175.1-132.8 110.2 7.0 -25.4 9.7 9 9 A I E -B 33 0B 11 24,-3.1 24,-3.5 -2,-0.4 2,-0.2 -0.918 15.9-142.8-112.9 117.6 4.5 -27.6 11.4 10 10 A P E +B 32 0B 19 0, 0.0 355,-2.5 0, 0.0 356,-0.4 -0.507 26.8 170.1 -76.3 143.1 0.8 -26.9 11.1 11 11 A F B -D 364 0C 0 20,-2.3 20,-0.5 353,-0.3 2,-0.4 -0.967 20.0-148.9-147.8 159.8 -1.4 -27.5 14.2 12 12 A S - 0 0 31 351,-2.3 18,-0.2 -2,-0.3 20,-0.0 -0.985 11.0-179.9-140.1 127.7 -5.0 -26.8 15.2 13 13 A I E -E 29 0D 0 16,-1.2 16,-3.2 -2,-0.4 -2,-0.0 -0.990 29.0-124.0-127.4 122.4 -6.4 -26.1 18.6 14 14 A P E -E 28 0D 69 0, 0.0 314,-2.4 0, 0.0 2,-0.3 -0.256 20.9-124.3 -63.8 150.1 -10.2 -25.5 19.1 15 15 A Y E -F 327 0E 19 12,-2.1 312,-0.3 312,-0.2 311,-0.1 -0.733 8.8-136.2 -92.9 144.8 -11.4 -22.3 20.7 16 16 A T E S+ 0 0 107 310,-2.9 311,-0.1 1,-0.3 -1,-0.1 0.873 97.2 2.5 -66.0 -35.3 -13.7 -22.6 23.7 17 17 A K E S- 0 0 77 309,-0.8 -1,-0.3 -3,-0.0 11,-0.0 -0.970 91.7-106.3-150.4 134.5 -15.8 -19.9 22.0 18 18 A P E - 0 0 46 0, 0.0 2,-0.6 0, 0.0 9,-0.2 -0.249 23.1-130.3 -64.4 147.7 -15.1 -18.2 18.7 19 19 A L E -E 26 0D 6 7,-2.1 7,-2.0 276,-0.0 2,-0.4 -0.898 29.1-165.0 -99.3 119.2 -13.8 -14.7 18.4 20 20 A R E +E 25 0D 113 -2,-0.6 117,-2.6 117,-0.4 2,-0.3 -0.882 17.3 152.9-112.4 139.6 -16.0 -12.7 16.0 21 21 A F E > -E 24 0D 11 3,-2.3 3,-0.5 -2,-0.4 143,-0.1 -0.891 55.1 -83.8-150.0 176.5 -15.2 -9.3 14.4 22 22 A A T 3 S+ 0 0 36 141,-0.5 171,-0.1 -2,-0.3 142,-0.1 0.888 121.6 40.3 -56.1 -46.8 -16.1 -7.3 11.3 23 23 A S T 3 S- 0 0 26 1,-0.1 2,-0.3 -3,-0.0 -1,-0.2 0.614 126.3 -49.1 -82.7 -12.4 -13.6 -8.8 8.8 24 24 A G E < -E 21 0D 18 -3,-0.5 -3,-2.3 2,-0.0 2,-0.3 -0.981 52.5 -93.8 173.8-162.1 -13.9 -12.4 9.9 25 25 A E E -E 20 0D 96 -2,-0.3 2,-0.5 -5,-0.2 -5,-0.2 -0.988 12.8-148.8-147.9 152.9 -14.0 -15.0 12.7 26 26 A V E +E 19 0D 7 -7,-2.0 -7,-2.1 -2,-0.3 3,-0.1 -0.973 22.5 162.3-128.2 115.4 -11.7 -17.5 14.4 27 27 A H E S+ 0 0 96 -2,-0.5 -12,-2.1 1,-0.3 2,-0.3 0.514 73.3 14.2-106.7 -12.2 -13.1 -20.8 15.7 28 28 A A E S-E 14 0D 25 -14,-0.3 2,-1.3 299,-0.1 -1,-0.3 -0.981 76.4-112.3-159.2 153.1 -9.8 -22.5 16.1 29 29 A A E +E 13 0D 0 -16,-3.2 2,-1.3 -2,-0.3 -16,-1.2 -0.751 36.3 175.1 -92.8 90.1 -6.1 -21.7 16.1 30 30 A E + 0 0 102 -2,-1.3 -18,-0.2 -18,-0.2 -1,-0.1 -0.603 27.9 151.1 -94.7 72.0 -4.9 -23.3 12.9 31 31 A H - 0 0 0 -2,-1.3 -20,-2.3 -20,-0.5 2,-0.4 -0.214 46.0-117.4 -96.5-174.9 -1.4 -21.9 13.2 32 32 A V E -BC 10 48B 0 16,-1.2 16,-1.9 -22,-0.2 2,-0.6 -0.992 16.5-142.9-128.8 122.9 2.0 -23.0 12.1 33 33 A L E -BC 9 47B 0 -24,-3.5 -24,-3.1 -2,-0.4 2,-0.5 -0.777 20.8-159.3 -85.9 121.9 4.8 -23.8 14.6 34 34 A V E -BC 8 46B 0 12,-3.0 12,-1.3 -2,-0.6 2,-0.4 -0.889 8.4-171.1-106.8 130.7 8.1 -22.5 13.1 35 35 A R E -BC 7 45B 68 -28,-2.4 -28,-2.4 -2,-0.5 2,-0.6 -0.976 13.5-160.3-127.6 133.2 11.4 -23.9 14.3 36 36 A V E -BC 6 44B 0 8,-2.7 8,-2.7 -2,-0.4 2,-0.4 -0.949 15.5-158.6-110.8 115.0 14.9 -22.7 13.6 37 37 A H E -BC 5 43B 52 -32,-3.3 -33,-3.1 -2,-0.6 -32,-1.4 -0.814 6.5-161.8 -97.5 131.7 17.5 -25.4 14.4 38 38 A T E > -B 3 0B 7 4,-2.6 3,-1.6 -2,-0.4 -35,-0.2 -0.654 33.5-111.4-108.3 166.8 21.2 -24.5 15.0 39 39 A D T 3 S+ 0 0 88 -37,-1.7 -36,-0.1 1,-0.3 -1,-0.0 0.336 114.3 67.1 -76.9 8.3 24.4 -26.6 14.9 40 40 A D T 3 S- 0 0 93 -38,-0.2 -1,-0.3 2,-0.2 3,-0.1 0.348 119.6-106.3-105.3 0.1 24.6 -26.1 18.7 41 41 A G S < S+ 0 0 65 -3,-1.6 2,-0.2 1,-0.3 -2,-0.1 0.418 77.0 139.1 88.1 -1.7 21.5 -28.3 19.2 42 42 A I - 0 0 34 67,-0.0 -4,-2.6 -5,-0.0 2,-0.5 -0.551 37.4-160.1 -79.9 140.3 19.4 -25.2 20.1 43 43 A V E -C 37 0B 50 -2,-0.2 2,-0.3 -6,-0.2 -6,-0.2 -0.970 1.9-163.5-124.2 116.4 15.9 -24.9 18.7 44 44 A G E -C 36 0B 0 -8,-2.7 -8,-2.7 -2,-0.5 2,-0.3 -0.760 15.1-167.0 -96.1 145.8 14.2 -21.5 18.5 45 45 A V E +C 35 0B 11 -2,-0.3 2,-0.3 -10,-0.2 -10,-0.2 -0.885 20.5 151.2-134.0 165.6 10.4 -21.3 18.0 46 46 A A E -C 34 0B 0 -12,-1.3 -12,-3.0 -2,-0.3 2,-0.3 -0.936 33.2-115.5-174.0 169.7 7.6 -19.0 17.1 47 47 A E E -C 33 0B 3 -2,-0.3 -14,-0.2 -14,-0.2 57,-0.1 -0.889 8.4-150.8-123.5 156.6 4.1 -19.3 15.5 48 48 A A E -C 32 0B 0 -16,-1.9 -16,-1.2 -2,-0.3 50,-0.1 -0.971 12.6-155.0-125.6 111.7 2.6 -17.9 12.4 49 49 A P - 0 0 0 0, 0.0 2,-0.4 0, 0.0 -18,-0.1 -0.789 14.9-136.4 -90.5 115.5 -1.2 -17.3 12.5 50 50 A P + 0 0 11 0, 0.0 -20,-0.2 0, 0.0 9,-0.1 -0.564 25.7 177.2 -72.1 124.0 -2.8 -17.4 9.0 51 51 A R >>> + 0 0 9 -2,-0.4 4,-3.2 1,-0.1 3,-2.4 -0.729 8.2 175.7-129.3 81.5 -5.3 -14.6 8.7 52 52 A P T 345S+ 0 0 75 0, 0.0 -1,-0.1 0, 0.0 6,-0.1 0.839 83.5 54.9 -54.0 -34.9 -6.7 -14.7 5.1 53 53 A F T 345S+ 0 0 47 1,-0.1 -2,-0.0 2,-0.1 -29,-0.0 0.384 120.6 30.6 -81.1 3.1 -9.0 -11.8 5.9 54 54 A T T <45S+ 0 0 30 -3,-2.4 -1,-0.1 3,-0.1 -30,-0.0 0.649 142.7 1.7-125.6 -48.2 -6.0 -9.6 7.1 55 55 A Y T <5S- 0 0 42 -4,-3.2 40,-0.3 2,-0.2 -2,-0.1 0.482 90.4-117.3-121.7 -12.8 -2.9 -10.6 5.1 56 56 A G < + 0 0 52 -5,-1.5 2,-0.2 1,-0.3 -3,-0.1 0.546 66.0 139.8 86.4 5.9 -4.3 -13.3 2.7 57 57 A E - 0 0 11 -6,-0.5 2,-0.3 -8,-0.1 -1,-0.3 -0.530 34.8-159.1 -83.1 151.0 -2.1 -16.0 4.1 58 58 A T > - 0 0 72 -2,-0.2 4,-2.6 -7,-0.1 5,-0.2 -0.880 31.1-113.4-124.5 158.7 -3.4 -19.6 4.7 59 59 A Q H > S+ 0 0 37 -2,-0.3 4,-1.9 1,-0.2 5,-0.2 0.926 121.0 46.6 -56.9 -43.7 -2.0 -22.3 6.9 60 60 A T H > S+ 0 0 113 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.912 112.0 50.4 -64.9 -42.6 -1.1 -24.3 3.8 61 61 A G H > S+ 0 0 29 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.861 107.8 52.9 -64.6 -37.2 0.5 -21.3 2.1 62 62 A I H X S+ 0 0 0 -4,-2.6 4,-2.1 2,-0.2 5,-0.2 0.944 110.6 46.0 -63.9 -48.7 2.6 -20.4 5.1 63 63 A V H X S+ 0 0 18 -4,-1.9 4,-2.7 -5,-0.2 5,-0.3 0.928 114.2 51.2 -60.5 -42.2 4.1 -23.9 5.4 64 64 A A H X S+ 0 0 26 -4,-2.2 4,-3.0 1,-0.2 5,-0.4 0.936 109.7 46.0 -62.0 -49.7 4.7 -23.9 1.6 65 65 A V H X>S+ 0 0 13 -4,-2.8 5,-2.1 1,-0.2 4,-2.1 0.888 116.0 47.1 -64.4 -36.2 6.5 -20.6 1.4 66 66 A I H <>S+ 0 0 0 -4,-2.1 5,-3.1 -5,-0.2 -2,-0.2 0.954 118.3 39.5 -69.1 -48.9 8.7 -21.5 4.4 67 67 A E H <5S+ 0 0 113 -4,-2.7 -2,-0.2 -5,-0.2 -3,-0.2 0.876 126.6 35.4 -68.5 -37.8 9.6 -25.0 3.2 68 68 A Q H <5S+ 0 0 125 -4,-3.0 -3,-0.2 -5,-0.3 -2,-0.2 0.765 135.2 8.6 -90.1 -27.5 10.0 -24.0 -0.5 69 69 A Y T X5S+ 0 0 142 -4,-2.1 4,-0.9 -5,-0.4 -3,-0.2 0.770 125.0 38.6-120.5 -55.4 11.5 -20.5 -0.3 70 70 A F H >> -A 2 0A 44 -76,-0.3 3,-1.2 -2,-0.2 -76,-0.2 -0.508 26.0-106.4 -91.8 167.8 24.4 -17.6 11.7 79 79 A L T 3 S+ 0 0 2 -78,-2.1 3,-0.3 1,-0.3 -77,-0.1 0.543 118.7 61.7 -71.9 -4.0 22.0 -16.2 14.3 80 80 A T T 3 S+ 0 0 7 -79,-0.2 -1,-0.3 1,-0.2 410,-0.2 -0.086 84.9 76.0-111.8 33.4 24.0 -13.0 14.1 81 81 A E X> + 0 0 55 -3,-1.2 4,-2.1 1,-0.1 3,-1.0 -0.248 51.0 140.5-130.9 40.3 23.3 -12.3 10.4 82 82 A R H 3> + 0 0 23 405,-0.3 4,-3.1 -3,-0.3 5,-0.2 0.850 69.8 55.2 -54.6 -38.5 19.7 -11.1 11.0 83 83 A E H 3> S+ 0 0 3 407,-2.0 4,-2.1 2,-0.2 -1,-0.3 0.793 106.5 50.8 -69.3 -26.0 20.1 -8.3 8.3 84 84 A V H <> S+ 0 0 15 -3,-1.0 4,-2.7 406,-0.6 5,-0.2 0.922 113.6 44.9 -73.3 -45.0 21.2 -10.9 5.7 85 85 A A H X S+ 0 0 5 -4,-2.1 4,-2.8 2,-0.2 5,-0.3 0.922 113.1 51.5 -62.2 -43.8 18.1 -13.0 6.6 86 86 A H H X S+ 0 0 59 -4,-3.1 4,-1.8 1,-0.2 -2,-0.2 0.926 113.2 44.5 -58.6 -46.9 16.0 -9.9 6.6 87 87 A T H < S+ 0 0 44 -4,-2.1 4,-0.5 2,-0.2 -2,-0.2 0.891 113.8 48.9 -66.8 -42.8 17.2 -8.9 3.1 88 88 A R H >< S+ 0 0 113 -4,-2.7 3,-1.3 1,-0.2 4,-0.2 0.933 112.6 47.2 -64.4 -46.3 16.9 -12.3 1.6 89 89 A M H >< S+ 0 0 12 -4,-2.8 3,-2.1 1,-0.3 -1,-0.2 0.858 102.0 66.0 -63.7 -34.0 13.4 -12.8 2.9 90 90 A A T 3< S+ 0 0 57 -4,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.666 82.7 76.0 -62.0 -16.7 12.5 -9.3 1.6 91 91 A R T < S+ 0 0 222 -3,-1.3 2,-0.5 -4,-0.5 -1,-0.3 0.725 89.8 67.0 -66.2 -20.7 13.1 -10.7 -2.0 92 92 A T S < S- 0 0 38 -3,-2.1 2,-0.2 -4,-0.2 -23,-0.0 -0.895 90.1-131.0-102.8 127.7 9.7 -12.3 -1.5 93 93 A V - 0 0 133 -2,-0.5 -2,-0.1 2,-0.0 2,-0.0 -0.492 63.4 -16.8 -79.0 147.9 6.7 -10.0 -1.3 94 94 A G + 0 0 37 -2,-0.2 5,-0.2 1,-0.1 -2,-0.1 -0.301 67.5 127.8 65.3-140.1 4.2 -10.3 1.5 95 95 A N > + 0 0 46 -40,-0.3 4,-2.0 3,-0.1 5,-0.2 0.921 37.6 173.7 49.3 51.0 3.9 -13.5 3.6 96 96 A P H > + 0 0 19 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.913 68.0 42.7 -56.5 -53.1 4.1 -11.4 6.7 97 97 A T H > S+ 0 0 0 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.822 112.2 55.4 -68.4 -28.1 3.5 -14.0 9.5 98 98 A A H > S+ 0 0 0 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.938 113.4 41.1 -66.6 -46.1 5.7 -16.5 7.8 99 99 A K H X S+ 0 0 49 -4,-2.0 4,-2.2 1,-0.2 -2,-0.2 0.920 115.3 50.8 -65.8 -46.2 8.6 -14.1 7.7 100 100 A A H X S+ 0 0 3 -4,-2.7 4,-2.8 168,-0.3 5,-0.2 0.882 107.1 53.4 -60.3 -42.6 7.9 -12.8 11.2 101 101 A A H X S+ 0 0 0 -4,-2.3 4,-2.5 167,-0.2 -1,-0.2 0.918 109.7 48.5 -60.7 -43.3 7.8 -16.3 12.7 102 102 A I H X S+ 0 0 0 -4,-1.6 4,-2.0 2,-0.2 -2,-0.2 0.921 112.4 48.5 -63.5 -43.5 11.2 -17.1 11.2 103 103 A D H X S+ 0 0 21 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.919 114.0 45.3 -63.1 -45.0 12.7 -13.9 12.6 104 104 A M H X S+ 0 0 2 -4,-2.8 4,-2.1 2,-0.2 -1,-0.2 0.870 111.3 52.4 -68.5 -35.4 11.3 -14.4 16.1 105 105 A A H X S+ 0 0 0 -4,-2.5 4,-2.3 -5,-0.2 -1,-0.2 0.879 109.1 51.8 -66.3 -36.0 12.4 -18.1 16.1 106 106 A M H X S+ 0 0 2 -4,-2.0 4,-2.3 1,-0.2 -2,-0.2 0.903 110.1 47.5 -66.0 -41.8 15.9 -16.8 15.2 107 107 A W H X S+ 0 0 16 -4,-2.0 4,-2.7 2,-0.2 -2,-0.2 0.845 109.9 53.8 -66.3 -35.1 15.8 -14.4 18.1 108 108 A D H X S+ 0 0 1 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.940 110.7 45.7 -64.1 -46.7 14.6 -17.1 20.4 109 109 A A H X S+ 0 0 0 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.896 112.5 51.4 -63.1 -41.7 17.5 -19.3 19.4 110 110 A L H X S+ 0 0 12 -4,-2.3 4,-1.9 2,-0.2 -2,-0.2 0.934 110.1 48.6 -61.5 -47.8 19.9 -16.4 19.7 111 111 A G H X>S+ 0 0 0 -4,-2.7 5,-2.5 1,-0.2 4,-1.3 0.891 111.8 48.8 -59.7 -42.4 18.7 -15.6 23.2 112 112 A Q H <5S+ 0 0 65 -4,-2.3 3,-0.3 237,-0.3 -1,-0.2 0.916 110.6 52.1 -63.6 -41.5 19.0 -19.2 24.3 113 113 A S H <5S+ 0 0 31 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.829 119.5 34.4 -63.5 -33.8 22.5 -19.3 22.9 114 114 A L H <5S- 0 0 31 -4,-1.9 -1,-0.2 2,-0.2 -2,-0.2 0.467 107.1-120.9-100.6 -4.0 23.5 -16.2 24.8 115 115 A R T <5S+ 0 0 204 -4,-1.3 2,-0.4 -3,-0.3 -3,-0.2 0.908 73.1 124.6 62.4 42.9 21.4 -16.9 27.9 116 116 A L < - 0 0 12 -5,-2.5 234,-3.1 -6,-0.1 -1,-0.3 -0.989 63.3-116.8-134.2 142.5 19.6 -13.6 27.4 117 117 A S B > -g 350 0F 2 -2,-0.4 4,-2.0 232,-0.3 234,-0.2 -0.403 24.0-122.7 -73.6 154.2 15.9 -12.9 27.1 118 118 A V H > S+ 0 0 0 232,-2.1 4,-2.1 1,-0.2 5,-0.2 0.914 111.3 59.3 -62.3 -41.8 14.7 -11.4 23.8 119 119 A S H >>S+ 0 0 1 231,-0.4 5,-2.4 1,-0.2 4,-1.1 0.922 107.9 42.1 -54.0 -50.6 13.3 -8.5 25.8 120 120 A E H 45S+ 0 0 34 1,-0.2 3,-0.5 3,-0.2 329,-0.3 0.894 111.7 54.5 -68.8 -37.0 16.6 -7.4 27.3 121 121 A M H <5S+ 0 0 26 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.861 108.9 50.9 -62.8 -33.0 18.5 -8.0 24.0 122 122 A L H <5S- 0 0 10 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.720 142.4 -64.5 -76.6 -23.0 16.0 -5.6 22.3 123 123 A G T <5 - 0 0 0 -4,-1.1 327,-2.0 -3,-0.5 328,-0.6 0.193 49.9-136.5 162.2 -26.8 16.4 -2.8 24.9 124 124 A G < + 0 0 10 -5,-2.4 186,-0.2 -6,-0.2 -4,-0.1 0.793 42.3 156.7 50.4 40.9 15.1 -4.1 28.3 125 125 A Y - 0 0 75 185,-0.8 2,-0.2 -6,-0.2 185,-0.2 0.925 66.9 -12.1 -60.6 -47.8 13.2 -0.9 29.2 126 126 A T - 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0 0 44 183,-2.7 -1,-0.1 -7,-0.1 3,-0.1 -0.826 57.4-124.9-143.6-178.0 7.2 51.6 28.2 1228 127 D D S S+ 0 0 67 -2,-0.2 218,-2.1 1,-0.1 2,-0.3 0.359 82.6 27.6-117.4 4.9 8.7 51.5 31.7 1229 128 D R E -G 1445 0h 92 216,-0.3 2,-0.3 181,-0.1 216,-0.2 -0.989 57.2-145.7-159.6 163.6 7.1 48.5 33.3 1230 129 D M E -G 1444 0h 3 214,-2.0 214,-2.2 -2,-0.3 2,-0.2 -0.951 27.6-112.6-133.1 151.8 5.6 45.1 32.7 1231 130 D R E -G 1443 0h 91 -2,-0.3 189,-3.2 185,-0.3 2,-0.4 -0.545 42.9-119.3 -76.9 152.5 2.8 43.2 34.4 1232 131 D V E -i 1420 0i 1 210,-2.9 27,-0.8 187,-0.2 26,-0.4 -0.811 22.9-165.7-105.6 139.5 4.1 40.1 36.3 1233 132 D S E -ij14211259i 0 187,-2.8 190,-0.7 -2,-0.4 189,-0.6 -0.964 11.8-149.4-118.4 134.4 3.3 36.4 35.7 1234 133 D H E - j 01260i 2 25,-2.5 27,-2.1 -2,-0.4 2,-0.5 -0.907 7.9-138.5-110.9 131.0 4.3 33.8 38.3 1235 134 D M E - j 01261i 2 -2,-0.5 2,-0.7 25,-0.2 27,-0.2 -0.737 14.3-151.1 -87.1 121.5 5.1 30.2 37.4 1236 135 D L E - j 01262i 3 25,-2.3 27,-2.4 -2,-0.5 3,-0.1 -0.840 13.8-150.9 -96.0 114.6 3.6 27.7 39.8 1237 136 D G - 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0 0 0 25,-2.5 3,-2.4 -2,-0.4 26,-0.2 0.523 29.4-140.7 -93.5 -5.2 3.7 21.1 30.4 1294 193 D N T 3 - 0 0 10 24,-0.5 26,-0.2 1,-0.3 25,-0.1 0.867 69.9 -57.7 45.3 46.6 7.5 21.1 29.7 1295 194 D R T 3 S+ 0 0 63 24,-3.3 -1,-0.3 26,-0.3 25,-0.2 0.618 107.2 129.4 64.1 15.2 7.1 18.2 27.2 1296 195 D G < + 0 0 18 -3,-2.4 2,-0.2 23,-0.4 25,-0.2 0.815 55.0 54.6 -71.7 -34.7 5.6 16.1 29.9 1297 196 D W S S- 0 0 2 23,-2.1 2,-0.1 1,-0.1 -30,-0.0 -0.591 82.4-115.3 -99.3 162.5 2.4 14.9 28.2 1298 197 D S > - 0 0 7 -2,-0.2 4,-2.3 23,-0.2 5,-0.1 -0.485 39.1-105.9 -82.8 166.4 1.9 13.0 25.0 1299 198 D A H > S+ 0 0 6 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.895 122.2 53.1 -61.5 -38.4 -0.0 15.0 22.4 1300 199 D A H > S+ 0 0 20 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.908 110.2 45.7 -64.1 -42.9 -3.1 12.7 23.0 1301 200 D E H > S+ 0 0 39 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.896 110.4 56.3 -66.0 -39.0 -3.0 13.4 26.8 1302 201 D S H X S+ 0 0 0 -4,-2.3 4,-2.6 2,-0.2 -2,-0.2 0.895 106.3 48.8 -59.4 -43.8 -2.5 17.1 26.1 1303 202 D L H X S+ 0 0 7 -4,-2.1 4,-2.6 1,-0.2 5,-0.2 0.940 111.8 48.3 -64.5 -45.8 -5.7 17.3 24.0 1304 203 D R H X S+ 0 0 81 -4,-1.8 4,-2.0 2,-0.2 -2,-0.2 0.898 112.2 50.0 -61.5 -39.5 -7.8 15.5 26.6 1305 204 D A H X S+ 0 0 0 -4,-2.5 4,-1.4 1,-0.2 -2,-0.2 0.946 113.0 45.3 -64.3 -48.1 -6.4 17.8 29.3 1306 205 D M H < S+ 0 0 8 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.860 111.0 53.2 -64.7 -36.5 -7.1 21.0 27.4 1307 206 D R H >< S+ 0 0 104 -4,-2.6 3,-1.4 1,-0.2 -1,-0.2 0.907 107.8 51.6 -65.0 -40.1 -10.6 19.7 26.4 1308 207 D E H 3< S+ 0 0 75 -4,-2.0 3,-0.3 1,-0.3 -1,-0.2 0.817 114.8 43.0 -65.1 -29.0 -11.3 19.1 30.1 1309 208 D M T >< S+ 0 0 3 -4,-1.4 3,-2.0 1,-0.2 5,-0.4 0.146 78.0 116.3-102.1 18.8 -10.2 22.7 30.8 1310 209 D A T < S+ 0 0 79 -3,-1.4 3,-0.5 1,-0.3 -1,-0.2 0.741 77.0 50.5 -58.9 -24.8 -12.1 24.2 27.8 1311 210 D D T 3 S+ 0 0 101 -3,-0.3 -1,-0.3 -4,-0.2 -2,-0.1 0.393 91.7 78.2 -94.7 2.3 -14.3 26.2 30.2 1312 211 D L S < S- 0 0 5 -3,-2.0 -1,-0.2 2,-0.0 -2,-0.1 0.343 94.8-128.2 -94.2 7.0 -11.4 27.6 32.2 1313 212 D D - 0 0 115 -3,-0.5 -24,-0.5 1,-0.2 2,-0.3 0.902 31.4-169.2 47.2 56.2 -10.4 30.3 29.6 1314 213 D L - 0 0 10 -5,-0.4 -24,-0.2 1,-0.1 -1,-0.2 -0.587 14.3-152.0 -75.2 132.1 -6.7 29.4 29.4 1315 214 D L S S+ 0 0 56 -26,-2.7 2,-0.3 -2,-0.3 -25,-0.2 0.822 71.1 2.3 -75.5 -32.1 -4.8 32.1 27.5 1316 215 D F - 0 0 14 -27,-0.3 -25,-1.5 22,-0.1 2,-0.4 -0.967 54.7-141.4-150.0 162.9 -2.0 29.9 26.2 1317 216 D A E -lm12911340i 0 22,-1.6 24,-2.3 -2,-0.3 2,-0.5 -1.000 26.3-159.2-126.3 125.2 -0.8 26.3 26.1 1318 217 D E E -lm12921341i 1 -27,-2.6 -25,-2.5 -2,-0.4 -24,-0.5 -0.944 58.7 -36.3-118.2 124.6 3.0 26.0 26.4 1319 218 D E S S+ 0 0 0 22,-2.0 -24,-3.3 -2,-0.5 -23,-0.4 0.810 70.9 166.7 35.9 51.5 5.1 23.0 25.3 1320 219 D L + 0 0 0 -26,-0.2 -23,-2.1 -27,-0.2 -1,-0.1 0.872 67.0 15.1 -60.1 -39.6 2.4 20.5 26.5 1321 220 D C S S- 0 0 0 -25,-0.2 -26,-0.3 -26,-0.1 -25,-0.2 -0.839 105.0 -71.6-129.8 166.9 4.0 17.6 24.6 1322 221 D P > - 0 0 25 0, 0.0 3,-1.5 0, 0.0 7,-0.1 -0.367 29.6-145.0 -61.6 134.3 7.5 17.1 23.1 1323 222 D A T 3 S+ 0 0 6 1,-0.3 6,-0.1 -2,-0.1 7,-0.1 0.783 101.0 66.6 -68.8 -24.1 8.1 19.2 19.9 1324 223 D D T 3 S+ 0 0 78 1,-0.2 2,-1.3 5,-0.1 -1,-0.3 0.502 75.6 80.1 -75.5 -5.2 10.1 16.2 18.8 1325 224 D D S <> S- 0 0 5 -3,-1.5 4,-2.5 1,-0.2 -1,-0.2 -0.539 79.8-179.7 -92.6 60.4 7.0 14.0 18.7 1326 225 D V H > + 0 0 2 -2,-1.3 4,-2.1 -1042,-0.3 -1040,-0.2 0.776 59.7 35.2 -34.4 -67.6 6.8 15.9 15.4 1327 226 D L H > S+ 0 0 33 -1042,-3.0 4,-2.1 1,-0.2 -1,-0.2 0.919 120.4 46.1 -65.9 -43.1 3.6 14.8 13.6 1328 227 D S H > S+ 0 0 9 -1042,-1.9 4,-2.4 -1043,-0.2 -1,-0.2 0.852 111.8 54.8 -67.8 -30.2 1.4 14.3 16.7 1329 228 D R H X S+ 0 0 0 -4,-2.5 4,-2.5 2,-0.2 -1,-0.2 0.935 108.3 47.7 -64.5 -47.3 2.6 17.7 18.0 1330 229 D R H X S+ 0 0 59 -4,-2.1 4,-1.7 -5,-0.2 -2,-0.2 0.887 111.2 50.9 -62.3 -38.5 1.6 19.4 14.8 1331 230 D R H X S+ 0 0 55 -4,-2.1 4,-0.8 1,-0.2 -1,-0.2 0.920 110.7 49.4 -65.9 -43.3 -1.8 17.7 14.9 1332 231 D L H >X S+ 0 0 1 -4,-2.4 3,-1.1 1,-0.2 4,-1.0 0.927 107.8 52.8 -60.1 -48.2 -2.3 18.9 18.5 1333 232 D V H >< S+ 0 0 8 -4,-2.5 3,-0.6 1,-0.3 -1,-0.2 0.884 108.4 51.5 -57.5 -38.5 -1.4 22.5 17.7 1334 233 D G H 3< S+ 0 0 68 -4,-1.7 -1,-0.3 1,-0.2 -2,-0.2 0.700 106.8 55.3 -72.3 -18.0 -3.9 22.5 14.9 1335 234 D Q H << S+ 0 0 37 -3,-1.1 2,-0.4 -4,-0.8 -1,-0.2 0.640 91.8 87.0 -88.4 -16.3 -6.6 21.2 17.3 1336 235 D L << - 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