==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-SEP-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 22-SEP-12 4H8H . COMPND 2 MOLECULE: SUCROSE ISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: RHIZOBIUM; . AUTHOR A.LIPSKI,R.HASER,N.AGHAJARI . 1107 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 39914.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 712 64.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 66 6.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 109 9.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 6 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.4 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 . 52 4.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 154 13.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 241 21.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 20 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 6 5 4 2 0 0 2 4 2 3 2 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 2 4 8 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 0 PARALLEL BRIDGES PER LADDER . 10 4 1 5 3 1 0 2 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 . 6 2 0 2 0 0 2 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 4 A A 0 0 112 0, 0.0 5,-0.1 0, 0.0 474,-0.0 0.000 360.0 360.0 360.0 123.0 -31.4 25.4 51.4 2 5 A P > - 0 0 56 0, 0.0 3,-1.8 0, 0.0 4,-0.5 -0.225 360.0 -99.8 -61.1 158.4 -31.1 25.1 55.2 3 6 A W G > S+ 0 0 63 1,-0.3 3,-1.1 2,-0.2 4,-0.5 0.782 117.1 65.3 -51.0 -34.7 -33.5 27.2 57.3 4 7 A W G 3 S+ 0 0 29 1,-0.2 -1,-0.3 2,-0.2 3,-0.2 0.701 89.2 64.1 -69.5 -19.5 -30.8 29.8 58.0 5 8 A K G < S+ 0 0 42 -3,-1.8 351,-0.3 1,-0.2 -1,-0.2 0.766 111.9 36.3 -74.1 -23.1 -30.5 31.0 54.4 6 9 A S S < S+ 0 0 57 -3,-1.1 -1,-0.2 -4,-0.5 -2,-0.2 0.394 98.6 108.3-107.7 1.7 -34.1 32.3 54.5 7 10 A A - 0 0 3 -4,-0.5 2,-0.5 -3,-0.2 36,-0.1 -0.417 59.5-143.2 -79.5 152.7 -34.1 33.5 58.1 8 11 A V - 0 0 0 34,-0.2 36,-2.2 349,-0.1 37,-1.2 -0.981 24.1-157.6-111.3 120.8 -34.1 37.1 59.3 9 12 A F E -ab 45 359A 2 349,-2.8 351,-2.8 -2,-0.5 2,-0.4 -0.660 8.6-155.6 -97.4 158.2 -31.9 37.5 62.4 10 13 A Y E -ab 46 360A 0 35,-1.9 37,-2.0 -2,-0.2 2,-0.6 -1.000 13.7-138.9-130.0 131.3 -32.0 40.1 65.2 11 14 A Q E -ab 47 361A 2 349,-2.9 351,-1.8 -2,-0.4 2,-0.5 -0.818 15.7-164.6 -95.2 121.7 -28.9 40.9 67.3 12 15 A V E -a 48 0A 0 35,-2.8 37,-2.2 -2,-0.6 3,-0.1 -0.910 13.6-163.6-105.9 123.4 -29.6 41.5 71.0 13 16 A Y > - 0 0 1 -2,-0.5 3,-2.5 35,-0.2 4,-0.3 -0.858 16.7-161.3 -97.2 91.1 -26.9 43.2 73.1 14 17 A P G >> S+ 0 0 1 0, 0.0 3,-1.2 0, 0.0 4,-0.7 0.765 82.2 64.1 -52.8 -32.8 -28.5 42.0 76.4 15 18 A R G 34 S+ 0 0 26 1,-0.3 11,-2.7 2,-0.1 419,-0.2 0.763 116.8 28.6 -62.8 -25.4 -26.6 44.6 78.5 16 19 A S G <4 S+ 0 0 0 -3,-2.5 402,-2.2 9,-0.2 -1,-0.3 0.167 106.7 77.9-120.6 17.4 -28.5 47.4 76.6 17 20 A F T <4 S- 0 0 1 -3,-1.2 2,-0.3 -4,-0.3 -2,-0.1 0.944 103.4 -17.4 -93.6 -63.3 -31.8 45.7 75.6 18 21 A K < - 0 0 25 -4,-0.7 9,-2.2 9,-0.2 2,-0.4 -0.882 51.5-156.2-154.8 118.5 -34.1 45.6 78.6 19 22 A D + 0 0 4 409,-2.3 7,-0.2 -2,-0.3 411,-0.0 -0.795 12.8 174.6 -95.8 132.3 -33.6 45.9 82.3 20 23 A T S S+ 0 0 51 -2,-0.4 -1,-0.1 5,-0.3 6,-0.1 0.329 74.2 45.9-117.2 5.8 -36.1 44.3 84.7 21 24 A N S S- 0 0 107 4,-0.3 408,-0.1 0, 0.0 -1,-0.1 0.321 101.4-111.9-135.3 10.8 -34.5 45.0 88.1 22 25 A G S S+ 0 0 26 1,-0.1 410,-0.5 3,-0.1 407,-0.1 0.545 81.7 117.0 78.9 9.2 -33.4 48.6 88.2 23 26 A D S S- 0 0 75 2,-0.3 -1,-0.1 408,-0.1 3,-0.1 0.493 85.4-114.8 -87.7 -3.8 -29.6 48.1 88.3 24 27 A G S S+ 0 0 0 1,-0.2 410,-2.3 409,-0.1 2,-0.4 0.406 83.2 103.9 91.1 0.1 -29.3 49.8 84.9 25 28 A I S S- 0 0 20 408,-0.2 -5,-0.3 409,-0.1 -4,-0.3 -0.941 73.5-115.4-118.6 135.0 -28.1 46.8 83.0 26 29 A G - 0 0 0 -11,-2.7 -7,-0.3 -2,-0.4 2,-0.2 -0.283 38.8-173.6 -63.7 153.9 -30.2 44.7 80.6 27 30 A D > - 0 0 9 -9,-2.2 4,-1.8 1,-0.0 -9,-0.2 -0.809 38.4 -92.8-143.1 177.7 -30.8 41.1 81.6 28 31 A F H > S+ 0 0 0 45,-2.9 4,-3.3 -2,-0.2 5,-0.2 0.875 119.6 55.1 -67.3 -40.7 -32.3 37.8 80.4 29 32 A K H > S+ 0 0 120 44,-0.5 4,-1.9 1,-0.2 -1,-0.2 0.861 107.3 52.7 -64.8 -31.0 -35.7 38.3 81.9 30 33 A G H > S+ 0 0 0 -12,-0.4 4,-0.6 2,-0.2 -1,-0.2 0.937 111.7 44.9 -63.7 -47.3 -35.9 41.6 80.0 31 34 A L H >< S+ 0 0 0 -4,-1.8 3,-1.5 -13,-0.3 -2,-0.2 0.950 112.0 52.8 -62.3 -47.7 -35.1 39.9 76.8 32 35 A T H >< S+ 0 0 25 -4,-3.3 3,-1.4 1,-0.3 4,-0.3 0.879 107.3 50.8 -56.1 -41.5 -37.5 37.1 77.5 33 36 A E H 3< S+ 0 0 108 -4,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.598 107.9 55.0 -78.6 -5.8 -40.4 39.4 78.1 34 37 A K T S+ 0 0 0 -3,-1.4 4,-3.2 1,-0.2 5,-0.2 0.885 78.2 57.1 -66.1 -38.8 -39.9 38.0 72.7 36 39 A D H > S+ 0 0 106 -4,-0.3 4,-3.1 1,-0.2 -1,-0.2 0.921 106.2 52.2 -53.7 -44.3 -43.5 38.8 71.7 37 40 A Y H > S+ 0 0 23 2,-0.2 4,-1.8 1,-0.2 -2,-0.2 0.926 112.3 43.8 -57.0 -45.9 -42.1 42.1 70.3 38 41 A L H X>S+ 0 0 0 -4,-1.8 5,-2.4 2,-0.2 4,-1.3 0.894 114.1 49.6 -72.0 -38.1 -39.4 40.4 68.3 39 42 A K H <5S+ 0 0 61 -4,-3.2 3,-0.4 1,-0.2 -2,-0.2 0.928 110.0 52.2 -61.6 -45.2 -41.9 37.7 67.1 40 43 A G H <5S+ 0 0 32 -4,-3.1 -2,-0.2 1,-0.3 -1,-0.2 0.833 105.2 54.4 -61.3 -35.0 -44.3 40.5 66.1 41 44 A L H <5S- 0 0 1 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.823 123.7-108.6 -66.9 -30.6 -41.5 42.2 64.1 42 45 A G T <5 + 0 0 20 -4,-1.3 -34,-0.2 -3,-0.4 -3,-0.2 0.559 57.4 165.5 113.5 16.2 -41.1 38.9 62.3 43 46 A I < - 0 0 3 -5,-2.4 -1,-0.2 1,-0.1 -34,-0.2 -0.409 20.8-172.6 -70.5 133.8 -37.7 37.7 63.7 44 47 A D + 0 0 44 -36,-2.2 48,-2.0 1,-0.3 2,-0.3 0.753 69.6 7.0 -92.7 -31.8 -36.8 34.1 63.1 45 48 A A E -ac 9 92A 0 -37,-1.2 -35,-1.9 46,-0.2 2,-0.4 -0.995 61.8-142.6-153.9 150.3 -33.7 33.9 65.2 46 49 A I E -ac 10 93A 0 46,-2.6 48,-3.5 -2,-0.3 2,-0.5 -0.958 2.3-157.0-120.3 134.4 -31.7 36.0 67.7 47 50 A W E -ac 11 94A 3 -37,-2.0 -35,-2.8 -2,-0.4 2,-0.4 -0.950 18.9-160.1 -99.1 123.6 -28.0 36.3 68.2 48 51 A I E -ac 12 95A 0 46,-2.4 48,-0.5 -2,-0.5 -35,-0.2 -0.869 18.4-117.8-103.4 141.9 -27.2 37.4 71.7 49 52 A N - 0 0 2 -37,-2.2 47,-0.1 -2,-0.4 11,-0.1 -0.226 67.6 -45.5 -66.4 166.7 -23.8 39.0 72.6 50 53 A P - 0 0 1 0, 0.0 -1,-0.2 0, 0.0 47,-0.1 -0.028 52.9-177.2 -49.8 131.8 -21.8 37.1 75.2 51 54 A H + 0 0 0 45,-0.3 19,-2.7 -3,-0.2 2,-0.2 0.062 43.2 113.4-114.6 22.1 -23.9 35.9 78.2 52 55 A Y E S-H 69 0B 3 17,-0.3 17,-0.3 8,-0.3 14,-0.1 -0.550 80.3 -75.5-102.9 159.7 -21.1 34.3 80.3 53 56 A A E +H 65 0B 18 15,-1.7 11,-2.3 12,-0.9 12,-1.1 -0.250 67.2 158.1 -49.2 131.2 -19.5 35.1 83.6 54 57 A S - 0 0 17 9,-0.3 9,-0.2 10,-0.2 17,-0.2 -0.978 55.3-133.9-163.1 140.5 -17.2 38.1 83.0 55 58 A P - 0 0 61 0, 0.0 8,-0.1 0, 0.0 4,-0.1 0.542 51.8-130.7 -74.0 -8.9 -15.5 40.9 84.9 56 59 A N > + 0 0 22 6,-0.6 3,-0.7 1,-0.1 7,-0.1 0.782 63.0 141.3 65.9 33.7 -16.8 43.0 82.0 57 60 A T T 3 S+ 0 0 38 1,-0.2 325,-0.3 5,-0.2 -1,-0.1 0.785 96.0 22.2 -69.2 -25.9 -13.6 44.9 81.1 58 61 A D T > S- 0 0 8 4,-0.1 3,-1.7 106,-0.1 -1,-0.2 -0.130 120.6-103.9-130.0 36.5 -15.0 44.3 77.6 59 62 A N T < S- 0 0 22 -3,-0.7 -44,-0.1 1,-0.3 -2,-0.0 0.881 93.1 -24.2 44.1 58.1 -18.7 43.8 78.4 60 63 A G T 3 S+ 0 0 0 2,-0.2 -1,-0.3 -11,-0.1 -8,-0.3 0.048 118.1 94.4 104.8 -24.1 -18.9 40.0 78.0 61 64 A Y S < S+ 0 0 4 -3,-1.7 2,-0.5 1,-0.2 -2,-0.1 0.437 76.0 67.5 -85.4 2.7 -15.9 39.5 75.7 62 65 A D S S- 0 0 0 -10,-0.1 -6,-0.6 41,-0.0 2,-0.5 -0.879 79.5-165.9-117.2 94.9 -13.6 38.8 78.7 63 66 A I + 0 0 0 -2,-0.5 40,-2.6 38,-0.3 -9,-0.3 -0.710 22.5 179.8 -96.0 124.5 -15.0 35.5 80.0 64 67 A S S S+ 0 0 29 -11,-2.3 43,-0.7 -2,-0.5 2,-0.2 0.580 81.6 14.9 -98.5 -12.4 -14.0 34.2 83.4 65 68 A D E > -H 53 0B 62 -12,-1.1 3,-1.1 3,-0.2 -12,-0.9 -0.756 59.8-162.1-160.5 112.8 -16.1 31.0 83.3 66 69 A Y E 3 S+ 0 0 4 1,-0.2 -1,-0.0 -2,-0.2 -12,-0.0 0.615 89.7 56.4 -71.6 -11.4 -17.6 29.6 80.1 67 70 A R E 3 S+ 0 0 91 2,-0.1 2,-0.3 -15,-0.0 -1,-0.2 0.258 96.7 68.8-109.5 13.2 -20.1 27.4 81.9 68 71 A E E < S- 0 0 103 -3,-1.1 -15,-1.7 -15,-0.1 2,-0.2 -0.952 81.3-114.6-126.9 151.2 -21.9 30.0 84.0 69 72 A V E -H 52 0B 13 -2,-0.3 -17,-0.3 -17,-0.3 7,-0.1 -0.537 43.4 -93.8 -78.4 146.1 -24.2 32.8 83.0 70 73 A M >> - 0 0 1 -19,-2.7 4,-1.3 -2,-0.2 3,-1.2 -0.418 31.2-129.9 -57.5 132.9 -23.1 36.4 83.6 71 74 A K T 34 S+ 0 0 85 1,-0.3 3,-0.3 2,-0.2 -1,-0.1 0.874 105.8 57.9 -54.8 -41.2 -24.4 37.7 86.9 72 75 A E T 34 S+ 0 0 64 1,-0.2 -1,-0.3 -45,-0.1 -49,-0.1 0.791 108.1 47.0 -60.3 -26.7 -25.8 40.8 85.4 73 76 A Y T <4 S- 0 0 3 -3,-1.2 -45,-2.9 1,-0.3 -44,-0.5 0.762 115.4-106.6 -91.7 -23.5 -28.0 38.8 83.0 74 77 A G < - 0 0 22 -4,-1.3 -1,-0.3 -3,-0.3 2,-0.2 -0.988 45.2 -44.7 139.5-149.3 -29.4 36.3 85.5 75 78 A T > - 0 0 73 -2,-0.3 4,-1.8 -3,-0.1 5,-0.1 -0.609 54.8 -97.0-112.1 176.4 -29.0 32.6 86.4 76 79 A M H > S+ 0 0 43 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.818 126.2 58.6 -61.7 -32.2 -28.8 29.4 84.3 77 80 A E H > S+ 0 0 87 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.898 103.0 52.3 -63.9 -40.6 -32.5 29.0 85.0 78 81 A D H > S+ 0 0 26 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.909 110.3 48.1 -61.2 -43.2 -33.1 32.4 83.3 79 82 A F H X S+ 0 0 0 -4,-1.8 4,-2.0 2,-0.2 -2,-0.2 0.910 111.4 49.7 -61.9 -44.9 -31.1 31.2 80.3 80 83 A D H X S+ 0 0 68 -4,-2.6 4,-2.4 1,-0.2 -2,-0.2 0.918 110.6 50.4 -61.2 -41.2 -33.1 27.9 80.2 81 84 A R H X S+ 0 0 44 -4,-2.8 4,-2.7 1,-0.2 -2,-0.2 0.898 107.1 55.1 -63.2 -40.0 -36.3 29.9 80.4 82 85 A L H X S+ 0 0 0 -4,-2.2 4,-1.7 2,-0.2 -1,-0.2 0.923 110.3 44.8 -58.0 -47.2 -35.1 32.1 77.5 83 86 A M H X S+ 0 0 14 -4,-2.0 4,-2.8 2,-0.2 5,-0.2 0.933 112.6 50.9 -64.1 -48.4 -34.6 29.1 75.3 84 87 A A H X S+ 0 0 52 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.898 111.7 47.9 -54.0 -44.2 -37.8 27.5 76.3 85 88 A E H X S+ 0 0 54 -4,-2.7 4,-0.8 2,-0.2 -1,-0.2 0.796 111.7 50.2 -72.6 -26.8 -39.7 30.7 75.5 86 89 A L H <>S+ 0 0 2 -4,-1.7 5,-3.1 -5,-0.2 3,-0.4 0.926 111.5 48.2 -71.7 -45.3 -37.9 31.1 72.1 87 90 A K H ><5S+ 0 0 122 -4,-2.8 3,-1.6 1,-0.3 -2,-0.2 0.865 104.5 58.3 -66.1 -37.1 -38.8 27.6 71.2 88 91 A K H 3<5S+ 0 0 157 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.855 110.3 45.9 -58.8 -30.9 -42.4 28.0 72.2 89 92 A R T 3<5S- 0 0 67 -4,-0.8 -1,-0.3 -3,-0.4 -2,-0.2 0.412 118.6-114.2 -90.1 2.0 -42.4 30.8 69.6 90 93 A G T < 5S+ 0 0 54 -3,-1.6 2,-0.3 1,-0.3 -3,-0.2 0.681 72.4 139.2 71.2 18.0 -40.6 28.7 67.0 91 94 A M < - 0 0 5 -5,-3.1 2,-0.3 -6,-0.2 -1,-0.3 -0.675 44.8-134.8 -97.8 149.6 -37.6 31.1 67.3 92 95 A R E -c 45 0A 88 -48,-2.0 -46,-2.6 -2,-0.3 2,-0.5 -0.708 7.5-139.7-103.7 154.4 -33.9 30.1 67.4 93 96 A L E -c 46 0A 3 -2,-0.3 99,-1.9 97,-0.2 100,-1.5 -0.949 11.3-170.5-115.8 128.3 -31.1 31.2 69.6 94 97 A M E -cd 47 193A 1 -48,-3.5 -46,-2.4 -2,-0.5 100,-0.3 -0.977 13.9-157.7-111.4 124.5 -27.5 31.9 68.4 95 98 A V E -cd 48 194A 0 98,-2.6 100,-2.9 -2,-0.5 2,-0.4 -0.648 19.0-112.1-100.9 160.5 -24.9 32.5 71.1 96 99 A D E - d 0 195A 0 -48,-0.5 2,-0.5 -2,-0.2 -45,-0.3 -0.717 25.0-155.6 -90.8 135.3 -21.6 34.3 70.9 97 100 A V E - d 0 196A 3 98,-3.4 100,-2.3 -2,-0.4 2,-0.7 -0.960 9.1-174.0-116.9 120.8 -18.5 32.2 71.3 98 101 A V + 0 0 1 -2,-0.5 -35,-0.2 98,-0.2 100,-0.1 -0.789 29.3 137.5-116.9 85.6 -15.4 34.0 72.5 99 102 A I + 0 0 0 -2,-0.7 -1,-0.1 98,-0.4 3,-0.1 0.144 48.8 84.9-124.1 19.6 -12.4 31.5 72.3 100 103 A N S S- 0 0 0 1,-0.3 68,-1.6 97,-0.2 2,-0.3 0.693 112.4 -6.0 -76.8 -23.3 -9.6 33.6 70.9 101 104 A H B -I 167 0C 2 66,-0.3 -1,-0.3 -40,-0.1 -38,-0.3 -0.973 63.9-145.5-163.1 160.2 -9.0 34.6 74.5 102 105 A S - 0 0 0 64,-2.0 -38,-0.2 -2,-0.3 2,-0.1 -0.773 40.5 -81.5-124.3 172.5 -10.5 34.4 78.0 103 106 A S > - 0 0 0 -40,-2.6 3,-1.2 -2,-0.3 6,-0.3 -0.388 35.7-121.8 -64.5 156.3 -10.6 36.8 81.0 104 107 A D T 3 S+ 0 0 16 60,-1.4 -1,-0.1 1,-0.2 61,-0.1 0.523 114.5 64.4 -75.6 -4.0 -7.4 36.9 83.1 105 108 A Q T 3 S+ 0 0 81 59,-0.3 -1,-0.2 4,-0.1 -41,-0.1 0.379 73.4 115.1 -96.9 -1.2 -9.8 35.9 85.9 106 109 A H S <> S- 0 0 12 -3,-1.2 4,-2.3 -43,-0.2 3,-0.4 -0.448 77.8-122.7 -63.8 145.1 -10.6 32.6 84.3 107 110 A E H > S+ 0 0 118 -43,-0.7 4,-2.4 1,-0.2 5,-0.2 0.820 110.9 61.4 -63.6 -28.6 -9.3 29.8 86.5 108 111 A W H > S+ 0 0 27 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.917 108.5 41.5 -59.4 -44.6 -7.2 28.5 83.6 109 112 A F H > S+ 0 0 0 -3,-0.4 4,-3.0 -6,-0.3 5,-0.2 0.915 111.7 54.4 -74.3 -40.6 -5.2 31.7 83.5 110 113 A K H < S+ 0 0 86 -4,-2.3 4,-0.5 1,-0.2 -1,-0.2 0.914 116.3 39.9 -54.0 -45.2 -5.0 32.1 87.3 111 114 A S H >< S+ 0 0 45 -4,-2.4 3,-1.0 -5,-0.2 4,-0.4 0.923 114.9 52.9 -67.7 -46.1 -3.5 28.5 87.3 112 115 A S H >< S+ 0 0 0 -4,-2.8 3,-0.6 1,-0.3 -2,-0.2 0.877 110.3 46.3 -58.0 -41.8 -1.4 29.1 84.2 113 116 A R T 3< S+ 0 0 62 -4,-3.0 -1,-0.3 1,-0.2 -2,-0.2 0.620 92.2 84.6 -77.4 -11.5 0.2 32.3 85.5 114 117 A A T < S- 0 0 61 -3,-1.0 2,-0.3 -4,-0.5 -1,-0.2 0.745 104.5 -10.7 -70.5 -28.4 1.1 30.8 88.9 115 118 A S < - 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0 0 5 -4,-2.4 3,-1.6 -5,-0.2 4,-0.2 -0.215 59.7-137.9 -60.6 140.3 -17.4 54.8 68.5 411 414 A R G > S+ 0 0 10 1,-0.3 3,-1.2 -87,-0.2 4,-0.4 0.628 97.9 80.4 -70.9 -11.6 -19.2 51.5 69.2 412 415 A N G > S+ 0 0 1 1,-0.3 3,-0.9 2,-0.2 4,-0.5 0.780 79.0 69.3 -63.6 -25.2 -20.7 53.3 72.2 413 416 A N G < S+ 0 0 0 -3,-1.6 3,-0.4 1,-0.2 -1,-0.3 0.830 103.0 42.6 -58.2 -32.7 -23.1 54.8 69.6 414 417 A A G < S+ 0 0 1 -3,-1.2 -1,-0.2 -4,-0.2 -2,-0.2 0.486 106.7 63.7 -93.9 -5.4 -24.7 51.4 69.2 415 418 A R < + 0 0 0 -3,-0.9 -1,-0.2 -4,-0.4 -2,-0.2 0.399 67.6 117.6-105.9 3.0 -24.7 50.5 72.9 416 419 A T S S- 0 0 3 -4,-0.5 21,-0.1 -3,-0.4 20,-0.1 -0.426 81.6 -78.8 -67.2 145.8 -27.1 53.2 74.3 417 420 A P - 0 0 0 0, 0.0 21,-0.3 0, 0.0 -400,-0.2 -0.098 50.8-100.7 -50.6 138.0 -30.2 51.6 75.8 418 421 A F - 0 0 0 -402,-2.2 2,-1.1 -3,-0.1 -55,-0.0 -0.333 34.8-123.7 -60.7 143.1 -33.0 50.4 73.5 419 422 A Q + 0 0 0 1,-0.2 27,-2.5 -3,-0.1 8,-0.1 -0.752 40.6 163.8-103.4 91.6 -35.8 53.0 73.4 420 423 A W - 0 0 10 6,-1.7 27,-2.7 -2,-1.1 2,-0.2 0.888 62.5 -29.0 -76.6 -44.9 -39.0 51.2 74.4 421 424 A D - 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0 0 1 -4,-0.6 -3,-0.2 -3,-0.4 -2,-0.1 0.831 48.6-177.9 75.0 33.5 47.6 62.5 117.2 923 371 B M < - 0 0 1 -5,-1.8 -39,-0.5 1,-0.1 -38,-0.3 -0.321 9.8-154.0 -59.3 149.0 45.8 63.2 113.8 924 372 B T - 0 0 10 1,-0.2 -41,-0.1 -40,-0.1 69,-0.1 -0.662 26.0 -65.8-121.1 173.2 42.8 65.5 114.2 925 373 B N - 0 0 17 -2,-0.2 -1,-0.2 -43,-0.2 43,-0.1 -0.164 59.8-105.7 -51.7 153.6 39.5 66.4 112.6 926 374 B Y - 0 0 28 36,-0.2 2,-2.0 -3,-0.1 -1,-0.1 -0.656 23.8-117.0 -89.6 143.7 39.8 67.9 109.1 927 375 B P - 0 0 76 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 -0.521 36.2-147.5 -80.0 77.8 39.2 71.7 108.6 928 376 B F + 0 0 28 -2,-2.0 34,-0.1 34,-0.2 6,-0.0 -0.231 29.0 167.1 -55.2 119.7 36.2 71.2 106.3 929 377 B K + 0 0 86 -2,-0.1 -1,-0.2 3,-0.0 0, 0.0 0.791 51.5 55.4-104.7 -39.4 36.2 74.1 103.8 930 378 B T S S- 0 0 37 1,-0.1 0, 0.0 0, 0.0 0, 0.0 0.072 72.1-129.2 -82.5-168.3 33.7 73.2 101.1 931 379 B L S S+ 0 0 87 2,-0.0 -1,-0.1 27,-0.0 -3,-0.0 0.188 118.0 46.1-113.8 -0.4 30.0 72.2 101.1 932 380 B Q S S+ 0 0 86 1,-0.1 3,-0.2 3,-0.1 -3,-0.0 -0.128 84.4 87.0-134.8 29.1 31.3 69.3 99.0 933 381 B D S S+ 0 0 9 1,-0.1 58,-0.1 57,-0.0 -1,-0.1 0.545 81.9 69.5 -91.1 -20.2 34.4 68.3 101.1 934 382 B F + 0 0 11 2,-0.0 2,-0.3 5,-0.0 5,-0.2 0.008 65.7 160.3 -91.4 25.2 31.9 66.2 103.0 935 383 B D + 0 0 76 -3,-0.2 2,-0.3 4,-0.1 -3,-0.1 -0.338 22.1 125.6 -54.5 111.9 31.2 63.6 100.2 936 384 B D > - 0 0 21 -2,-0.3 4,-2.3 1,-0.1 3,-0.3 -0.884 65.9-124.2-168.4 141.2 29.8 60.6 102.0 937 385 B I H > S+ 0 0 34 -325,-0.3 4,-1.4 -2,-0.3 5,-0.1 0.828 112.0 55.4 -62.4 -31.3 26.6 58.6 101.6 938 386 B E H > S+ 0 0 15 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.900 109.2 45.7 -68.2 -40.6 25.7 59.2 105.2 939 387 B V H > S+ 0 0 7 -3,-0.3 4,-2.2 2,-0.2 -2,-0.2 0.876 108.0 56.0 -70.4 -36.8 25.9 63.0 104.8 940 388 B K H X S+ 0 0 61 -4,-2.3 4,-1.8 1,-0.2 -1,-0.2 0.870 108.4 51.7 -59.8 -32.9 23.9 62.8 101.6 941 389 B G H X S+ 0 0 1 -4,-1.4 4,-2.5 -5,-0.2 -242,-0.2 0.896 105.1 52.1 -69.3 -44.4 21.3 61.1 103.7 942 390 B F H X>S+ 0 0 6 -4,-1.8 4,-2.3 1,-0.2 5,-0.8 0.879 109.1 53.0 -59.5 -37.0 21.3 63.8 106.4 943 391 B F H X>S+ 0 0 71 -4,-2.2 5,-2.7 3,-0.2 4,-1.3 0.934 110.5 46.0 -63.3 -45.4 20.7 66.3 103.6 944 392 B Q H <5S+ 0 0 60 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.896 121.4 37.2 -61.5 -43.9 17.8 64.3 102.3 945 393 B D H <5S+ 0 0 43 -4,-2.5 -2,-0.2 3,-0.1 -1,-0.2 0.720 132.4 20.1 -85.9 -23.1 16.2 63.8 105.7 946 394 B Y H <>S+ 0 0 50 -4,-2.3 6,-2.6 -5,-0.2 5,-0.7 0.736 127.2 34.7-122.6 -32.7 17.0 67.2 107.3 947 395 B V T >< - 0 0 79 -2,-0.3 4,-2.2 1,-0.1 5,-0.2 -0.466 34.3-110.0 -83.4 163.9 19.6 74.6 107.0 954 402 B A H > S+ 0 0 48 1,-0.2 4,-3.1 2,-0.2 5,-0.2 0.883 120.2 54.2 -59.0 -39.4 22.7 73.5 105.2 955 403 B E H > S+ 0 0 147 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.907 107.2 49.2 -63.2 -42.4 24.8 75.7 107.5 956 404 B E H > S+ 0 0 100 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.918 114.6 45.7 -61.4 -43.1 23.4 74.1 110.6 957 405 B L H X S+ 0 0 1 -4,-2.2 4,-3.0 2,-0.2 5,-0.3 0.951 113.6 48.2 -64.7 -49.6 24.1 70.6 109.2 958 406 B L H X S+ 0 0 64 -4,-3.1 4,-2.0 1,-0.2 -2,-0.2 0.884 108.1 56.0 -57.3 -42.5 27.6 71.6 108.0 959 407 B T H < S+ 0 0 79 -4,-2.6 4,-0.4 -5,-0.2 -1,-0.2 0.899 115.5 37.2 -56.7 -44.6 28.4 73.1 111.5 960 408 B N H >X S+ 0 0 22 -4,-1.6 4,-1.9 -5,-0.2 3,-1.2 0.921 115.9 49.0 -78.3 -45.7 27.5 69.8 113.2 961 409 B V H 3X S+ 0 0 3 -4,-3.0 4,-3.5 1,-0.3 -2,-0.2 0.780 98.0 70.0 -71.1 -22.3 28.9 67.3 110.8 962 410 B A H 3< S+ 0 0 29 -4,-2.0 -1,-0.3 -5,-0.3 -34,-0.2 0.866 111.4 34.3 -55.2 -32.7 32.2 69.2 110.6 963 411 B L H <4 S+ 0 0 92 -3,-1.2 -2,-0.2 -4,-0.4 -1,-0.2 0.818 131.2 30.7 -89.9 -33.8 32.5 67.9 114.2 964 412 B T H < S+ 0 0 8 -4,-1.9 -3,-0.2 -120,-0.2 -2,-0.2 0.635 82.1 122.9-104.7 -15.8 30.8 64.5 113.8 965 413 B S >< - 0 0 2 -4,-3.5 3,-1.7 -5,-0.2 4,-0.3 -0.168 59.0-139.3 -54.7 134.3 31.4 63.4 110.2 966 414 B R G > S+ 0 0 11 1,-0.3 3,-1.2 -87,-0.2 4,-0.3 0.656 98.0 79.5 -67.2 -13.6 33.2 60.1 109.8 967 415 B N G >> S+ 0 0 1 1,-0.2 3,-0.9 2,-0.2 4,-0.6 0.749 78.0 71.0 -62.5 -23.1 35.1 61.8 107.0 968 416 B N G <4 S+ 0 0 0 -3,-1.7 3,-0.4 1,-0.3 -1,-0.2 0.855 102.2 42.8 -59.0 -32.5 37.2 63.3 109.7 969 417 B A G <4 S+ 0 0 0 -3,-1.2 -1,-0.3 -4,-0.3 -2,-0.2 0.506 107.1 63.8 -90.5 -5.0 38.7 59.8 110.3 970 418 B R T <4 + 0 0 1 -3,-0.9 -1,-0.2 -4,-0.3 -2,-0.2 0.485 66.7 116.9-104.9 -2.5 39.1 59.1 106.6 971 419 B T S < S- 0 0 2 -4,-0.6 21,-0.1 -3,-0.4 3,-0.1 -0.372 82.6 -79.1 -65.2 145.9 41.6 61.7 105.5 972 420 B P - 0 0 0 0, 0.0 21,-0.4 0, 0.0 -400,-0.2 -0.091 51.2 -98.6 -53.1 142.2 44.8 60.0 104.3 973 421 B F - 0 0 0 -402,-2.7 2,-1.1 -3,-0.1 -55,-0.1 -0.358 36.1-124.7 -59.8 137.5 47.3 58.7 106.8 974 422 B Q + 0 0 0 1,-0.2 27,-2.0 -3,-0.1 8,-0.1 -0.720 39.4 165.1 -97.6 95.4 50.1 61.3 107.3 975 423 B W - 0 0 13 6,-2.0 27,-2.4 -2,-1.1 7,-0.2 0.886 61.5 -33.9 -80.2 -44.4 53.4 59.5 106.6 976 424 B D S S- 0 0 53 5,-1.5 7,-0.1 25,-0.2 25,-0.1 -0.752 70.7 -79.8-153.5-155.9 55.9 62.3 106.2 977 425 B D S S+ 0 0 108 -2,-0.2 3,-0.1 4,-0.1 20,-0.1 0.202 84.9 111.0-111.4 18.1 56.0 65.9 104.9 978 426 B S S > S- 0 0 54 1,-0.2 3,-1.8 2,-0.1 5,-0.1 -0.077 90.0 -44.6 -68.4-177.7 56.4 65.1 101.2 979 427 B A G > S- 0 0 71 1,-0.3 3,-1.5 2,-0.2 5,-0.5 -0.307 133.5 -0.3 -53.1 130.0 53.6 65.9 98.8 980 428 B N G > S- 0 0 51 1,-0.3 3,-1.9 2,-0.2 4,-0.3 0.835 127.4 -68.8 52.2 38.3 50.2 64.8 100.4 981 429 B A G < S- 0 0 0 -3,-1.8 -6,-2.0 1,-0.3 -5,-1.5 0.699 84.6 -69.4 60.3 24.7 52.0 63.5 103.5 982 430 B G G < S+ 0 0 14 -3,-1.5 -1,-0.3 2,-0.2 -2,-0.2 0.699 109.1 118.3 68.5 19.4 53.7 60.7 101.6 983 431 B F S < S- 0 0 0 -3,-1.9 -409,-2.5 -4,-0.3 2,-0.3 0.846 81.1 -4.8 -81.9 -35.8 50.3 58.9 101.2 984 432 B T - 0 0 8 -5,-0.5 -1,-0.3 -4,-0.3 -2,-0.2 -0.991 45.7-139.4-156.4 154.8 50.3 59.1 97.4 985 433 B T S S+ 0 0 137 -2,-0.3 -1,-0.1 -3,-0.1 -5,-0.1 0.518 96.0 49.5 -91.4 -10.3 52.2 60.4 94.3 986 434 B G S S- 0 0 24 -6,-0.1 -408,-0.2 1,-0.1 -2,-0.2 0.063 112.9 -55.2-102.4-145.4 48.9 61.3 92.8 987 435 B K - 0 0 182 -410,-0.5 -2,-0.1 -2,-0.0 -1,-0.1 -0.905 57.6-123.1-104.3 115.9 45.8 63.2 94.0 988 436 B P - 0 0 16 0, 0.0 -408,-0.2 0, 0.0 -409,-0.1 -0.244 13.5-126.3 -61.4 143.9 44.4 61.7 97.2 989 437 B W S S+ 0 0 62 -410,-2.4 2,-0.4 -419,-0.2 -409,-0.1 0.740 102.2 27.1 -64.7 -24.3 40.7 60.6 97.1 990 438 B L S S- 0 0 17 -411,-0.3 -1,-0.1 -20,-0.1 -57,-0.0 -0.989 106.3 -93.8-134.5 141.7 40.1 62.8 100.1 991 439 B K - 0 0 110 -2,-0.4 2,-0.2 -58,-0.1 -2,-0.1 -0.237 37.3-119.4 -58.4 138.8 42.2 65.9 100.9 992 440 B V - 0 0 14 -21,-0.1 -1,-0.1 1,-0.1 -11,-0.1 -0.553 34.3-103.7 -73.5 141.2 45.1 65.5 103.2 993 441 B N > - 0 0 6 -21,-0.4 3,-1.6 -2,-0.2 -1,-0.1 -0.495 23.3-133.0 -66.8 131.1 44.9 67.6 106.4 994 442 B P G > S+ 0 0 75 0, 0.0 3,-1.1 0, 0.0 -1,-0.1 0.684 99.7 75.6 -60.1 -18.4 47.3 70.6 106.1 995 443 B N G >> + 0 0 38 1,-0.2 4,-3.3 2,-0.1 3,-1.6 0.414 65.1 97.6 -74.9 4.1 48.6 69.9 109.6 996 444 B Y G <4 + 0 0 53 -3,-1.6 -1,-0.2 1,-0.3 -3,-0.0 0.772 67.1 72.4 -61.6 -28.2 50.6 66.9 108.2 997 445 B T G <4 S+ 0 0 79 -3,-1.1 -1,-0.3 1,-0.2 -2,-0.1 0.790 116.9 20.9 -57.7 -28.9 53.6 69.2 108.0 998 446 B E T <4 S+ 0 0 37 -3,-1.6 2,-1.0 1,-0.2 -2,-0.2 0.766 122.5 59.2-103.5 -43.3 53.7 68.8 111.8 999 447 B I S < S+ 0 0 0 -4,-3.3 2,-0.3 4,-0.1 -1,-0.2 -0.764 72.8 121.3 -96.0 98.2 51.7 65.6 112.3 1000 448 B N > - 0 0 3 -2,-1.0 4,-2.0 -3,-0.1 -25,-0.2 -0.978 63.8-123.5-157.7 147.3 53.4 62.8 110.5 1001 449 B A H > S+ 0 0 1 -27,-2.0 4,-3.3 -2,-0.3 -25,-0.2 0.833 106.7 59.9 -62.9 -37.1 54.9 59.4 111.4 1002 450 B A H 4 S+ 0 0 54 -27,-2.4 -1,-0.2 1,-0.2 -26,-0.1 0.962 110.9 41.0 -57.4 -52.9 58.4 60.1 110.0 1003 451 B R H 4 S+ 0 0 153 1,-0.2 4,-0.3 -28,-0.1 -1,-0.2 0.906 117.3 48.4 -58.5 -45.0 58.9 63.1 112.3 1004 452 B E H >< S+ 0 0 12 -4,-2.0 3,-1.3 2,-0.1 6,-0.4 0.867 93.3 84.8 -71.6 -37.1 57.3 61.4 115.3 1005 453 B I T 3< S+ 0 0 75 -4,-3.3 -5,-0.0 1,-0.2 7,-0.0 -0.439 102.5 17.7 -59.9 134.9 59.3 58.2 114.9 1006 454 B G T 3 S+ 0 0 69 1,-0.2 -1,-0.2 -2,-0.1 -2,-0.1 0.190 97.3 107.6 83.0 -21.4 62.7 58.7 116.7 1007 455 B D X - 0 0 65 -3,-1.3 3,-2.5 -4,-0.3 6,-0.4 -0.814 59.5-160.5 -84.2 100.9 61.3 61.7 118.6 1008 456 B P T 3 S+ 0 0 101 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.584 88.0 53.8 -65.5 -6.3 61.1 59.9 122.0 1009 457 B K T 3 S+ 0 0 163 -5,-0.1 -5,-0.1 4,-0.0 -2,-0.0 0.263 86.5 115.7-105.8 7.8 58.6 62.6 123.2 1010 458 B S S <> S- 0 0 3 -3,-2.5 4,-1.9 -6,-0.4 5,-0.1 -0.276 79.5-114.9 -75.5 162.1 56.2 62.1 120.2 1011 459 B V H > S+ 0 0 2 -90,-0.2 4,-2.5 1,-0.2 5,-0.2 0.905 120.1 55.0 -58.8 -41.9 52.6 60.9 120.5 1012 460 B Y H > S+ 0 0 16 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.920 107.8 46.8 -53.6 -50.9 53.9 57.9 118.5 1013 461 B S H > S+ 0 0 12 -6,-0.4 4,-2.5 -9,-0.3 -1,-0.2 0.813 110.2 53.3 -67.5 -30.9 56.6 57.1 121.0 1014 462 B F H X S+ 0 0 13 -4,-1.9 4,-2.6 2,-0.2 -1,-0.2 0.935 110.7 46.2 -68.5 -46.2 54.2 57.4 123.9 1015 463 B Y H X S+ 0 0 9 -4,-2.5 4,-2.9 -95,-0.3 -2,-0.2 0.931 113.4 50.6 -57.9 -46.6 51.8 55.0 122.3 1016 464 B R H X S+ 0 0 64 -4,-2.6 4,-1.8 1,-0.2 -2,-0.2 0.914 111.7 46.5 -60.4 -45.0 54.7 52.7 121.5 1017 465 B N H X S+ 0 0 78 -4,-2.5 4,-2.1 1,-0.2 -1,-0.2 0.874 113.1 50.2 -65.7 -36.6 56.0 52.9 125.1 1018 466 B L H X S+ 0 0 3 -4,-2.6 4,-3.0 2,-0.2 5,-0.2 0.925 106.9 53.5 -65.7 -44.7 52.4 52.3 126.4 1019 467 B I H X S+ 0 0 0 -4,-2.9 4,-2.8 1,-0.2 -2,-0.2 0.914 110.6 47.8 -59.0 -42.3 51.9 49.2 124.2 1020 468 B S H X S+ 0 0 69 -4,-1.8 4,-2.1 2,-0.2 -1,-0.2 0.913 111.3 50.2 -62.7 -44.7 55.1 47.7 125.6 1021 469 B I H X S+ 0 0 28 -4,-2.1 4,-0.7 2,-0.2 -2,-0.2 0.901 112.8 47.0 -62.0 -39.4 54.0 48.5 129.2 1022 470 B R H >< S+ 0 0 4 -4,-3.0 3,-1.1 1,-0.2 6,-0.2 0.946 111.5 50.9 -64.4 -48.4 50.6 46.8 128.5 1023 471 B H H 3< S+ 0 0 82 -4,-2.8 -2,-0.2 1,-0.3 -1,-0.2 0.836 113.5 45.7 -56.8 -35.6 52.3 43.8 126.9 1024 472 B E H 3< S+ 0 0 77 -4,-2.1 -1,-0.3 1,-0.2 -2,-0.2 0.593 106.5 66.5 -84.9 -10.2 54.6 43.4 129.9 1025 473 B T X< - 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