==== 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 24-NOV-09 3KTC . COMPND 2 MOLECULE: XYLOSE ISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PECTOBACTERIUM ATROSEPTICUM SCRI1043; . AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) . 660 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26385.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 470 71.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 78 11.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 10 1.5 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.3 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 . 51 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 56 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 242 36.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 2.1 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 0 0 2 0 0 0 4 6 2 2 0 0 0 2 0 0 0 4 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 2 2 8 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 0 PARALLEL BRIDGES PER LADDER . 2 2 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 0 0 0 0 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 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 2 A A 0 0 124 0, 0.0 2,-0.4 0, 0.0 329,-0.0 0.000 360.0 360.0 360.0 133.5 16.2 31.5 2.4 2 3 A T - 0 0 140 2,-0.0 2,-0.4 0, 0.0 0, 0.0 -0.967 360.0-161.6-126.1 141.2 12.8 32.9 1.4 3 4 A Y - 0 0 44 -2,-0.4 2,-1.0 2,-0.0 290,-0.0 -0.955 22.9-144.4-129.4 141.4 9.5 31.3 2.2 4 5 A N - 0 0 144 -2,-0.4 -2,-0.0 0, 0.0 0, 0.0 -0.835 38.9-153.0 -98.2 89.8 5.9 31.5 0.9 5 6 A Y - 0 0 57 -2,-1.0 3,-0.1 1,-0.1 284,-0.1 -0.249 16.5 -99.9 -67.1 153.9 4.2 31.1 4.2 6 7 A P - 0 0 25 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.174 43.8 -95.6 -60.6 159.9 0.7 29.7 4.6 7 8 A E - 0 0 95 257,-0.3 259,-2.8 40,-0.0 2,-0.3 -0.657 44.3-144.8 -76.4 141.1 -2.2 32.0 5.1 8 9 A F E +ab 46 266A 5 37,-0.5 39,-3.2 -2,-0.3 40,-1.3 -0.824 22.3 170.7-110.2 149.0 -3.0 32.4 8.8 9 10 A G E -ab 48 267A 0 257,-2.2 259,-2.7 -2,-0.3 2,-0.3 -0.911 12.2-159.5-145.7 171.6 -6.4 32.8 10.4 10 11 A A E -ab 49 268A 0 38,-1.4 40,-1.5 -2,-0.3 259,-0.2 -0.991 33.4 -99.9-149.5 150.4 -8.0 32.9 13.9 11 12 A G E > -a 50 0A 0 257,-2.5 3,-2.2 -2,-0.3 4,-0.2 -0.505 38.5-125.7 -60.1 138.7 -11.3 32.5 15.5 12 13 A L G > S+ 0 0 0 38,-2.9 3,-2.5 1,-0.3 -1,-0.1 0.873 108.7 69.5 -60.3 -34.1 -12.6 36.0 16.1 13 14 A W G > S+ 0 0 32 37,-0.4 3,-1.4 1,-0.3 -1,-0.3 0.605 75.5 82.3 -59.8 -12.9 -13.1 35.0 19.7 14 15 A H G < S+ 0 0 0 -3,-2.2 -1,-0.3 1,-0.2 -2,-0.2 0.718 99.6 41.9 -57.0 -24.0 -9.2 34.9 20.0 15 16 A F G < S+ 0 0 2 -3,-2.5 -1,-0.2 -4,-0.2 2,-0.2 0.231 97.7 94.9-111.9 12.4 -9.7 38.7 20.4 16 17 A A S < S- 0 0 15 -3,-1.4 2,-0.3 261,-0.1 14,-0.1 -0.582 76.2-119.4 -90.7 161.3 -12.8 38.6 22.7 17 18 A N - 0 0 45 12,-0.3 14,-0.2 -2,-0.2 11,-0.2 -0.809 36.6-138.6 -98.1 149.0 -12.5 38.8 26.5 18 19 A Y - 0 0 18 9,-0.5 9,-3.0 -2,-0.3 2,-0.3 -0.352 14.9-155.5-108.6-179.5 -13.9 35.8 28.3 19 20 A I - 0 0 113 7,-0.2 2,-0.2 -2,-0.1 5,-0.2 -0.973 11.2-177.0-152.3 148.8 -15.9 34.8 31.3 20 21 A D - 0 0 50 3,-0.9 6,-0.2 -2,-0.3 0, 0.0 -0.822 47.8 -85.3-140.7-179.1 -16.1 31.6 33.4 21 22 A R S S+ 0 0 201 -2,-0.2 3,-0.2 1,-0.1 0, 0.0 0.602 125.8 36.0 -69.5 -8.9 -18.1 30.3 36.3 22 23 A Y S S+ 0 0 162 1,-0.2 2,-2.2 2,-0.0 3,-0.2 0.819 115.4 47.6-106.1 -59.9 -15.7 31.9 38.8 23 24 A A S > S+ 0 0 22 1,-0.2 3,-1.9 2,-0.1 -3,-0.9 -0.507 70.5 162.4 -81.8 71.6 -14.7 35.2 37.2 24 25 A V T 3 + 0 0 99 -2,-2.2 -1,-0.2 1,-0.3 3,-0.1 0.595 67.4 62.8 -72.8 -12.2 -18.3 35.9 36.5 25 26 A D T 3 S- 0 0 147 1,-0.2 -1,-0.3 -3,-0.2 3,-0.2 0.293 115.1-111.6 -93.6 6.7 -17.5 39.6 36.0 26 27 A G < - 0 0 20 -3,-1.9 2,-0.6 -6,-0.2 -7,-0.2 0.162 14.5 -90.1 91.0 158.1 -15.2 38.7 33.1 27 28 A Y S S- 0 0 46 -9,-3.0 -9,-0.5 1,-0.1 -1,-0.1 -0.625 102.0 -27.3-101.2 57.1 -11.6 38.6 32.1 28 29 A G S S- 0 0 40 -2,-0.6 -1,-0.1 -3,-0.2 3,-0.1 -0.400 98.6 -42.5 123.7 174.9 -11.6 42.1 30.7 29 30 A P - 0 0 97 0, 0.0 -12,-0.3 0, 0.0 2,-0.2 -0.268 65.8 -92.8 -72.6 155.9 -14.3 44.4 29.2 30 31 A A - 0 0 101 -14,-0.1 2,-0.4 -4,-0.0 -12,-0.1 -0.499 41.8-156.5 -68.8 128.1 -16.9 43.2 26.6 31 32 A L - 0 0 50 -2,-0.2 -14,-0.1 -14,-0.2 25,-0.0 -0.920 10.9-129.2-109.1 135.0 -15.6 43.7 23.1 32 33 A S > - 0 0 33 -2,-0.4 4,-2.4 1,-0.1 5,-0.2 -0.247 30.7-101.6 -72.8 169.5 -17.9 44.0 20.1 33 34 A T H > S+ 0 0 7 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.890 126.9 50.0 -54.1 -41.1 -17.6 42.0 16.9 34 35 A I H > S+ 0 0 36 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.925 107.8 51.4 -69.5 -44.5 -16.1 45.2 15.3 35 36 A D H > S+ 0 0 72 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.879 110.4 51.2 -56.0 -39.9 -13.6 45.7 18.2 36 37 A Q H X S+ 0 0 16 -4,-2.4 4,-2.4 2,-0.2 -1,-0.2 0.901 108.9 48.9 -68.2 -40.0 -12.5 42.1 17.8 37 38 A I H X S+ 0 0 0 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.917 110.6 51.7 -63.7 -42.4 -12.0 42.5 14.0 38 39 A N H X S+ 0 0 74 -4,-2.6 4,-1.1 1,-0.2 -2,-0.2 0.890 109.9 50.3 -61.7 -38.7 -9.9 45.7 14.8 39 40 A A H >X S+ 0 0 13 -4,-2.1 4,-0.7 2,-0.2 3,-0.7 0.929 106.5 53.4 -62.4 -45.6 -7.9 43.6 17.2 40 41 A A H >X S+ 0 0 2 -4,-2.4 3,-1.2 1,-0.3 4,-0.7 0.893 103.3 59.3 -59.5 -36.4 -7.3 40.9 14.7 41 42 A K H >< S+ 0 0 115 -4,-2.1 3,-0.7 1,-0.2 -1,-0.3 0.868 97.2 60.5 -56.9 -37.8 -6.0 43.6 12.4 42 43 A E H << S+ 0 0 129 -4,-1.1 -1,-0.2 -3,-0.7 -2,-0.2 0.700 87.2 73.3 -66.0 -21.7 -3.3 44.5 14.9 43 44 A V H << S- 0 0 5 -3,-1.2 -1,-0.2 -4,-0.7 -2,-0.2 0.933 88.2-151.5 -59.8 -43.7 -1.7 41.0 14.8 44 45 A G S << S+ 0 0 58 -3,-0.7 -3,-0.1 -4,-0.7 -2,-0.1 0.570 75.8 61.2 86.2 8.3 -0.3 41.9 11.3 45 46 A E S S+ 0 0 93 -5,-0.3 -37,-0.5 -38,-0.0 2,-0.3 0.352 71.4 109.7-140.4 1.0 -0.2 38.5 9.8 46 47 A L E +a 8 0A 16 -6,-0.4 -37,-0.2 1,-0.1 -2,-0.1 -0.641 30.2 174.0 -85.7 143.3 -3.8 37.2 9.7 47 48 A S E + 0 0 35 -39,-3.2 27,-1.8 -2,-0.3 2,-0.3 0.548 66.6 35.0-113.3 -19.6 -5.8 36.9 6.5 48 49 A Y E -ac 9 74A 26 -40,-1.3 -38,-1.4 25,-0.2 2,-0.3 -0.968 54.0-169.6-138.8 151.2 -8.9 35.2 7.8 49 50 A V E -ac 10 75A 0 25,-2.1 27,-2.7 -2,-0.3 28,-0.8 -0.963 21.8-134.0-133.6 155.6 -11.2 35.0 10.7 50 51 A D E -ac 11 77A 1 -40,-1.5 -38,-2.9 -2,-0.3 -37,-0.4 -0.962 30.9-152.0-102.7 118.5 -14.1 32.7 11.8 51 52 A L E - c 0 78A 0 26,-2.1 28,-2.3 -2,-0.6 2,-0.1 -0.826 7.3-133.0-100.6 124.0 -16.9 34.9 13.0 52 53 A P E - c 0 79A 18 0, 0.0 4,-0.1 0, 0.0 -19,-0.0 -0.445 35.2-113.6 -62.7 147.0 -19.5 33.9 15.5 53 54 A Y E S+ c 0 80A 31 26,-2.5 28,-2.8 -2,-0.1 2,-0.2 -1.000 92.8 44.7-138.2 136.4 -23.1 34.7 14.5 54 55 A P S S- 0 0 60 0, 0.0 2,-0.0 0, 0.0 25,-0.0 0.491 92.9-131.3 -61.1 156.2 -25.2 36.6 15.6 55 56 A F - 0 0 21 4,-0.3 3,-0.1 -2,-0.2 -2,-0.1 -0.257 41.4 -69.2 -71.5 168.9 -22.7 39.4 15.9 56 57 A T S > S- 0 0 38 1,-0.2 3,-2.3 -4,-0.1 -1,-0.2 -0.176 78.3 -63.4 -59.9 157.6 -22.6 41.4 19.1 57 58 A P T 3 S+ 0 0 134 0, 0.0 -1,-0.2 0, 0.0 3,-0.1 -0.123 122.4 9.2 -50.1 131.6 -25.7 43.6 19.9 58 59 A G T 3 S+ 0 0 72 1,-0.2 2,-0.4 -3,-0.1 -2,-0.1 0.171 93.5 128.0 87.0 -17.2 -26.2 46.4 17.4 59 60 A V < - 0 0 25 -3,-2.3 -4,-0.3 4,-0.0 -1,-0.2 -0.606 43.4-157.0 -79.3 127.6 -23.6 45.1 14.9 60 61 A T > - 0 0 66 -2,-0.4 4,-2.1 -3,-0.1 5,-0.1 -0.631 28.1-115.2-102.2 161.9 -24.8 44.8 11.4 61 62 A L H > S+ 0 0 40 -2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.854 117.3 55.8 -58.5 -39.4 -23.6 42.7 8.5 62 63 A S H > S+ 0 0 75 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.926 107.7 47.9 -61.7 -44.8 -22.7 45.9 6.6 63 64 A E H > S+ 0 0 87 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.871 110.9 51.7 -62.4 -39.2 -20.5 47.0 9.5 64 65 A V H X S+ 0 0 0 -4,-2.1 4,-2.9 2,-0.2 5,-0.2 0.948 108.7 50.8 -62.9 -46.7 -18.8 43.6 9.6 65 66 A K H X S+ 0 0 82 -4,-2.7 4,-2.4 1,-0.2 -2,-0.2 0.916 112.3 47.2 -56.8 -43.9 -18.1 43.8 5.9 66 67 A D H X S+ 0 0 89 -4,-2.2 4,-2.6 2,-0.2 -1,-0.2 0.905 112.8 47.8 -64.9 -43.8 -16.5 47.2 6.3 67 68 A A H X S+ 0 0 7 -4,-2.4 4,-1.6 2,-0.2 -1,-0.2 0.889 112.3 49.8 -65.1 -42.5 -14.4 46.2 9.3 68 69 A L H X>S+ 0 0 9 -4,-2.9 5,-2.7 2,-0.2 4,-0.6 0.939 111.7 48.0 -61.6 -47.9 -13.2 43.1 7.5 69 70 A K H ><5S+ 0 0 117 -4,-2.4 3,-1.3 -5,-0.2 -2,-0.2 0.937 112.4 48.9 -59.5 -45.1 -12.2 45.0 4.4 70 71 A D H 3<5S+ 0 0 113 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.786 112.4 49.4 -66.8 -26.0 -10.4 47.7 6.5 71 72 A A H 3<5S- 0 0 15 -4,-1.6 -1,-0.3 -3,-0.2 -2,-0.2 0.450 111.6-118.0 -86.6 -8.2 -8.5 44.9 8.4 72 73 A G T <<5S+ 0 0 59 -3,-1.3 2,-0.3 -4,-0.6 -3,-0.2 0.846 71.4 135.2 67.8 34.2 -7.5 43.1 5.3 73 74 A L < - 0 0 9 -5,-2.7 2,-0.3 -6,-0.2 -1,-0.2 -0.873 41.5-162.2-119.7 151.0 -9.4 40.1 6.5 74 75 A K E -c 48 0A 120 -27,-1.8 -25,-2.1 -2,-0.3 2,-0.5 -0.912 31.4-107.5-121.5 154.1 -11.9 37.6 4.9 75 76 A A E +c 49 0A 5 42,-0.5 -25,-0.2 -2,-0.3 45,-0.1 -0.703 31.1 177.4 -81.9 121.7 -14.3 35.3 6.7 76 77 A I E S- 0 0 7 -27,-2.7 44,-2.3 -2,-0.5 45,-1.2 0.808 70.4 -0.2 -87.2 -37.8 -13.2 31.7 6.5 77 78 A G E -cd 50 121A 0 -28,-0.8 -26,-2.1 42,-0.2 2,-0.4 -0.938 58.2-138.6-147.8 161.4 -16.1 30.4 8.6 78 79 A I E -cd 51 122A 0 43,-1.5 45,-3.0 -2,-0.3 36,-0.1 -1.000 16.8-156.4-125.7 128.9 -19.2 31.5 10.4 79 80 A T E -c 52 0A 2 -28,-2.3 -26,-2.5 -2,-0.4 2,-0.2 -0.882 10.2-144.4-110.7 100.0 -20.0 29.9 13.8 80 81 A P E -c 53 0A 0 0, 0.0 2,-2.1 0, 0.0 45,-0.4 -0.460 22.0-124.0 -61.9 134.6 -23.6 30.0 14.8 81 82 A E > + 0 0 46 -28,-2.8 3,-0.8 1,-0.2 43,-0.1 -0.453 52.0 152.5 -85.4 73.5 -23.8 30.5 18.5 82 83 A I T 3 + 0 0 0 -2,-2.1 46,-0.3 1,-0.2 -1,-0.2 0.093 60.5 67.7 -91.0 21.8 -25.9 27.4 19.3 83 84 A Y T 3 S+ 0 0 45 44,-0.1 -1,-0.2 8,-0.1 -2,-0.1 0.206 72.4 113.6-128.4 11.1 -24.5 27.1 22.8 84 85 A L S X S- 0 0 83 -3,-0.8 3,-1.9 1,-0.1 44,-0.0 -0.166 89.8 -78.4 -76.9 174.7 -26.0 30.2 24.4 85 86 A Q G > S+ 0 0 177 1,-0.3 3,-2.2 2,-0.2 4,-0.2 0.823 128.4 62.0 -44.9 -44.9 -28.6 30.1 27.2 86 87 A K G 3 S+ 0 0 133 1,-0.3 -1,-0.3 2,-0.1 3,-0.2 0.846 116.5 31.9 -52.4 -36.1 -31.5 29.4 24.8 87 88 A W G X S+ 0 0 18 -3,-1.9 3,-2.4 1,-0.2 -1,-0.3 -0.012 78.7 125.4-112.9 28.9 -29.7 26.2 23.9 88 89 A S T < S+ 0 0 56 -3,-2.2 -1,-0.2 1,-0.3 -2,-0.1 0.721 82.2 44.0 -63.0 -17.9 -28.1 25.5 27.3 89 90 A R T 3 S- 0 0 104 1,-0.4 -1,-0.3 -3,-0.2 41,-0.2 0.216 134.1 -58.0-109.4 16.3 -29.8 22.0 27.2 90 91 A G < - 0 0 0 -3,-2.4 -1,-0.4 4,-0.2 39,-0.1 -0.368 30.9-140.2 126.0 155.4 -28.9 21.4 23.6 91 92 A A S > S+ 0 0 0 -2,-0.1 3,-1.1 35,-0.1 12,-0.2 0.674 104.9 12.6-104.3 -81.6 -29.2 22.7 20.0 92 93 A F T 3 S+ 0 0 9 1,-0.3 57,-0.1 11,-0.1 8,-0.1 0.795 141.3 41.4 -64.8 -29.0 -29.8 19.7 17.8 93 94 A T T 3 S+ 0 0 0 33,-0.1 -1,-0.3 6,-0.1 37,-0.1 0.191 77.8 137.6-109.5 14.6 -30.4 17.5 20.9 94 95 A N < - 0 0 11 -3,-1.1 -4,-0.2 1,-0.2 6,-0.2 -0.330 56.4-133.9 -56.1 136.8 -32.5 19.9 23.0 95 96 A P S S+ 0 0 19 0, 0.0 -1,-0.2 0, 0.0 546,-0.1 0.758 91.6 79.3 -63.2 -20.6 -35.4 17.9 24.6 96 97 A D S >> S- 0 0 82 1,-0.2 4,-1.7 -6,-0.1 3,-0.8 -0.792 72.5-154.1 -90.7 114.1 -37.7 20.8 23.6 97 98 A P H 3> S+ 0 0 78 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.826 95.5 59.2 -56.4 -32.0 -38.6 20.4 19.8 98 99 A A H 3> S+ 0 0 65 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.866 104.5 49.7 -64.6 -37.3 -39.2 24.2 19.7 99 100 A A H <> S+ 0 0 7 -3,-0.8 4,-2.3 2,-0.2 -1,-0.2 0.868 109.0 51.9 -66.6 -41.1 -35.6 24.8 20.8 100 101 A R H X S+ 0 0 69 -4,-1.7 4,-2.3 2,-0.2 -2,-0.2 0.901 110.6 48.9 -61.2 -41.5 -34.3 22.3 18.1 101 102 A A H X S+ 0 0 54 -4,-2.1 4,-2.4 2,-0.2 -2,-0.2 0.901 110.1 50.4 -65.0 -43.0 -36.3 24.2 15.5 102 103 A A H X S+ 0 0 26 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.869 109.3 52.1 -64.3 -38.8 -35.0 27.6 16.7 103 104 A A H X S+ 0 0 0 -4,-2.3 4,-2.6 -12,-0.2 5,-0.2 0.939 108.8 50.5 -60.7 -46.5 -31.4 26.1 16.5 104 105 A F H X S+ 0 0 52 -4,-2.3 4,-3.0 1,-0.2 5,-0.2 0.933 108.4 52.7 -56.3 -47.1 -32.1 25.1 12.9 105 106 A E H X S+ 0 0 118 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.892 110.7 46.5 -59.3 -42.6 -33.3 28.5 12.0 106 107 A L H X S+ 0 0 20 -4,-2.1 4,-2.3 2,-0.2 -1,-0.2 0.930 115.2 45.7 -63.7 -45.7 -30.2 30.2 13.4 107 108 A X H X S+ 0 0 2 -4,-2.6 4,-1.7 2,-0.2 -2,-0.2 0.879 112.1 51.6 -66.3 -38.3 -27.9 27.7 11.6 108 109 A H H X S+ 0 0 65 -4,-3.0 4,-1.3 -5,-0.2 -1,-0.2 0.912 111.2 47.9 -61.7 -44.7 -29.9 28.1 8.4 109 110 A E H X S+ 0 0 105 -4,-2.2 4,-1.4 -5,-0.2 -2,-0.2 0.887 107.2 57.1 -62.2 -39.2 -29.5 31.9 8.6 110 111 A S H X S+ 0 0 0 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.859 99.2 58.5 -64.9 -32.1 -25.8 31.4 9.3 111 112 A A H X S+ 0 0 0 -4,-1.7 4,-2.1 1,-0.2 -1,-0.2 0.902 103.7 53.6 -62.5 -37.8 -25.5 29.5 6.0 112 113 A G H X S+ 0 0 24 -4,-1.3 4,-2.5 2,-0.2 -1,-0.2 0.868 106.0 51.6 -59.5 -39.6 -26.8 32.7 4.4 113 114 A I H X S+ 0 0 12 -4,-1.4 4,-2.6 2,-0.2 6,-0.3 0.900 106.6 54.3 -66.2 -39.8 -24.1 34.8 6.1 114 115 A V H X>S+ 0 0 6 -4,-2.4 5,-1.8 1,-0.2 4,-0.9 0.929 109.7 47.8 -56.5 -45.1 -21.5 32.3 4.7 115 116 A R H ><5S+ 0 0 104 -4,-2.1 3,-0.6 1,-0.2 -2,-0.2 0.934 113.0 48.1 -60.4 -48.1 -23.0 33.0 1.2 116 117 A E H 3<5S+ 0 0 114 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.861 118.9 38.1 -60.5 -41.4 -22.9 36.8 1.8 117 118 A L H 3<5S- 0 0 29 -4,-2.6 -42,-0.5 -5,-0.1 -1,-0.2 0.412 106.1-121.9 -93.7 -0.3 -19.3 36.8 3.1 118 119 A G T <<5 + 0 0 60 -4,-0.9 -3,-0.2 -3,-0.6 -4,-0.1 0.795 52.2 168.4 63.9 30.5 -17.9 34.2 0.7 119 120 A A < - 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0 0 25 -5,-2.2 -1,-0.3 -6,-0.2 3,-0.1 -0.404 67.4-115.6 -81.5 163.4 -6.2 10.7 19.7 210 211 A S > - 0 0 7 1,-0.2 4,-2.8 -2,-0.1 5,-0.2 -0.909 27.2-152.5 -85.2 112.1 -3.0 11.1 17.6 211 212 A P H > S+ 0 0 1 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.901 94.7 54.0 -57.1 -37.2 -4.0 14.4 15.9 212 213 A A H > S+ 0 0 0 2,-0.2 4,-2.2 1,-0.2 5,-0.1 0.914 109.8 46.3 -58.5 -47.2 -1.8 13.3 13.0 213 214 A D H > S+ 0 0 19 2,-0.2 4,-3.0 1,-0.2 5,-0.2 0.917 110.8 53.1 -61.8 -42.8 -3.7 10.1 12.6 214 215 A S H X S+ 0 0 4 -4,-2.8 4,-2.5 1,-0.2 5,-0.3 0.914 107.7 51.1 -61.1 -42.1 -7.0 11.8 12.9 215 216 A A H X S+ 0 0 0 -4,-2.5 4,-2.5 -5,-0.2 5,-0.2 0.931 112.3 46.6 -57.9 -46.8 -6.0 14.2 10.1 216 217 A Q H X S+ 0 0 7 -4,-2.2 4,-2.5 2,-0.2 -2,-0.2 0.931 111.7 50.9 -60.2 -46.0 -5.1 11.2 7.9 217 218 A L H X S+ 0 0 10 -4,-3.0 4,-0.5 1,-0.2 -2,-0.2 0.902 114.9 42.5 -58.2 -45.7 -8.3 9.3 8.8 218 219 A I H ><>S+ 0 0 0 -4,-2.5 5,-2.3 -5,-0.2 3,-0.9 0.897 113.2 51.4 -69.2 -43.9 -10.4 12.3 7.9 219 220 A I H ><5S+ 0 0 30 -4,-2.5 3,-1.9 -5,-0.3 -2,-0.2 0.894 103.0 60.8 -59.6 -35.8 -8.5 13.2 4.8 220 221 A D H 3<5S+ 0 0 72 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.734 107.6 44.8 -67.1 -21.1 -8.8 9.6 3.6 221 222 A R T <<5S- 0 0 63 -3,-0.9 -1,-0.3 -4,-0.5 -2,-0.2 0.345 115.0-118.6 -97.8 2.3 -12.6 10.2 3.6 222 223 A G T < 5S+ 0 0 59 -3,-1.9 -3,-0.2 -4,-0.2 -2,-0.1 0.764 81.7 117.3 66.0 29.7 -12.3 13.6 1.9 223 224 A R < + 0 0 45 -5,-2.3 -26,-3.2 -27,-0.1 2,-1.3 0.219 23.2 116.6-116.3 13.4 -13.8 15.3 4.9 224 225 A L E +g 197 0A 13 -6,-0.3 -26,-0.1 1,-0.2 3,-0.1 -0.679 28.1 162.8 -88.6 94.5 -11.2 17.7 6.2 225 226 A F E - 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0 0 86 -2,-0.2 4,-2.1 1,-0.2 5,-0.1 -0.658 43.2-151.0 -67.8 116.3 -7.7 -16.1 44.8 608 278 B H H > S+ 0 0 21 -2,-0.6 4,-1.9 1,-0.2 -1,-0.2 0.868 90.5 51.3 -67.9 -39.2 -8.7 -16.2 41.2 609 279 B V H > S+ 0 0 15 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.936 111.2 47.3 -62.3 -46.8 -11.7 -18.6 41.7 610 280 B E H > S+ 0 0 120 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.840 107.5 57.4 -68.2 -30.8 -13.1 -16.4 44.5 611 281 B A H X S+ 0 0 8 -4,-2.1 4,-1.9 2,-0.2 -1,-0.2 0.943 108.4 46.3 -61.1 -46.5 -12.7 -13.3 42.3 612 282 B A H X S+ 0 0 0 -4,-1.9 4,-2.4 2,-0.2 -2,-0.2 0.898 111.4 52.7 -60.8 -41.4 -14.9 -15.0 39.6 613 283 B Q H X S+ 0 0 81 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.923 109.2 47.6 -60.4 -45.3 -17.4 -16.0 42.3 614 284 B L H X S+ 0 0 87 -4,-2.6 4,-1.9 2,-0.2 -1,-0.2 0.880 110.8 53.4 -64.7 -37.3 -17.7 -12.4 43.7 615 285 B S H X S+ 0 0 0 -4,-1.9 4,-2.4 -5,-0.2 -2,-0.2 0.930 108.9 48.1 -62.2 -45.6 -18.1 -11.1 40.1 616 286 B I H X S+ 0 0 4 -4,-2.4 4,-2.6 1,-0.2 5,-0.2 0.900 107.2 56.0 -64.5 -39.0 -20.9 -13.6 39.4 617 287 B R H X S+ 0 0 127 -4,-2.3 4,-1.8 1,-0.2 -1,-0.2 0.930 110.8 45.6 -58.0 -41.5 -22.7 -12.6 42.6 618 288 B F H X S+ 0 0 17 -4,-1.9 4,-2.4 2,-0.2 -2,-0.2 0.916 110.6 51.7 -69.0 -42.1 -22.6 -9.0 41.5 619 289 B L H X S+ 0 0 0 -4,-2.4 4,-2.3 2,-0.2 -1,-0.2 0.891 107.4 53.4 -63.9 -36.2 -23.8 -9.8 38.0 620 290 B K H X S+ 0 0 37 -4,-2.6 4,-2.5 2,-0.2 -1,-0.2 0.912 107.7 51.4 -63.0 -38.4 -26.7 -11.7 39.4 621 291 B H H X S+ 0 0 8 -4,-1.8 4,-3.1 -5,-0.2 -2,-0.2 0.921 108.4 51.8 -60.7 -44.4 -27.5 -8.6 41.5 622 292 B I H X S+ 0 0 0 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.912 109.0 50.5 -57.5 -43.5 -27.4 -6.6 38.2 623 293 B Y H X S+ 0 0 71 -4,-2.3 4,-1.4 2,-0.2 -2,-0.2 0.937 113.2 44.5 -62.9 -45.0 -29.8 -9.0 36.6 624 294 B R H X S+ 0 0 9 -4,-2.5 4,-1.4 1,-0.2 -2,-0.2 0.911 112.2 53.0 -66.7 -38.9 -32.2 -8.8 39.5 625 295 B A H X S+ 0 0 0 -4,-3.1 4,-1.8 1,-0.2 -2,-0.2 0.869 104.9 55.2 -63.2 -36.4 -31.9 -5.0 39.6 626 296 B L H < S+ 0 0 7 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.860 106.2 52.2 -64.4 -34.4 -32.7 -4.9 35.8 627 297 B D H < S+ 0 0 107 -4,-1.4 -1,-0.2 1,-0.2 -2,-0.2 0.797 113.5 43.4 -69.9 -31.6 -35.9 -6.7 36.6 628 298 B K H < S+ 0 0 100 -4,-1.4 -2,-0.2 -3,-0.1 -1,-0.2 0.722 89.1 111.7 -82.2 -24.5 -36.8 -4.2 39.3 629 299 B L S < S- 0 0 12 -4,-1.8 2,-1.6 -5,-0.1 21,-0.1 -0.247 71.1-131.1 -58.9 132.6 -35.8 -1.1 37.2 630 300 B D > + 0 0 89 19,-0.3 4,-2.4 1,-0.2 5,-0.2 -0.637 33.4 176.1 -84.0 85.3 -38.8 1.0 36.2 631 301 B I H > S+ 0 0 27 -2,-1.6 4,-2.9 1,-0.2 5,-0.3 0.907 72.9 52.2 -65.3 -45.7 -37.8 1.2 32.6 632 302 B P H > S+ 0 0 97 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.939 112.5 46.2 -56.1 -42.0 -40.8 3.2 31.3 633 303 B A H > S+ 0 0 32 1,-0.2 4,-2.2 2,-0.2 -2,-0.2 0.902 113.3 50.7 -67.9 -38.3 -40.2 5.8 34.0 634 304 B L H X S+ 0 0 0 -4,-2.4 4,-2.4 1,-0.2 -1,-0.2 0.927 109.9 48.5 -60.7 -46.1 -36.5 5.9 33.2 635 305 B Q H X S+ 0 0 85 -4,-2.9 4,-2.1 1,-0.2 -1,-0.2 0.845 109.4 53.2 -68.2 -33.7 -37.2 6.3 29.5 636 306 B A H X S+ 0 0 62 -4,-2.1 4,-1.8 -5,-0.3 -1,-0.2 0.921 109.7 48.4 -64.8 -41.5 -39.6 9.1 30.2 637 307 B A H X>S+ 0 0 1 -4,-2.2 5,-2.5 1,-0.2 4,-0.5 0.911 110.6 52.4 -63.5 -38.1 -36.9 10.9 32.2 638 308 B Q H <5S+ 0 0 7 -4,-2.4 3,-0.5 2,-0.2 -500,-0.4 0.863 104.3 54.6 -66.5 -38.4 -34.5 10.3 29.4 639 309 B E H <5S+ 0 0 119 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.894 114.3 41.5 -60.6 -39.6 -36.9 11.9 26.9 640 310 B A H <5S- 0 0 40 -4,-1.8 -1,-0.2 -5,-0.1 -2,-0.2 0.540 107.7-132.8 -77.4 -10.1 -36.9 14.9 29.2 641 311 B Q T <5 + 0 0 11 -4,-0.5 -3,-0.2 -3,-0.5 -504,-0.1 0.837 50.6 157.3 53.1 38.6 -33.1 14.5 29.6 642 312 B N >< - 0 0 43 -5,-2.5 4,-2.0 1,-0.2 -1,-0.2 -0.827 23.9-174.3 -94.2 105.7 -33.8 14.9 33.4 643 313 B P H > S+ 0 0 19 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.753 79.7 59.1 -76.2 -23.0 -30.8 13.3 35.1 644 314 B L H > S+ 0 0 122 2,-0.2 4,-2.2 3,-0.2 5,-0.2 0.943 110.4 41.3 -70.4 -47.6 -32.2 13.7 38.6 645 315 B Q H > S+ 0 0 99 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.944 116.2 50.8 -62.7 -43.5 -35.3 11.7 37.8 646 316 B A H X S+ 0 0 0 -4,-2.0 4,-2.5 1,-0.2 -2,-0.2 0.938 112.7 45.5 -59.9 -50.0 -33.2 9.2 35.8 647 317 B Q H X S+ 0 0 31 -4,-2.6 4,-3.1 1,-0.2 5,-0.2 0.870 109.5 54.7 -64.9 -37.4 -30.8 8.7 38.7 648 318 B R H X S+ 0 0 179 -4,-2.2 4,-2.1 2,-0.2 -1,-0.2 0.939 111.7 44.8 -58.8 -47.0 -33.5 8.4 41.3 649 319 B I H X S+ 0 0 28 -4,-2.3 4,-1.3 2,-0.2 -19,-0.3 0.916 115.2 48.0 -63.0 -45.3 -35.1 5.6 39.3 650 320 B V H X S+ 0 0 1 -4,-2.5 4,-3.0 -5,-0.2 3,-0.4 0.928 110.6 49.9 -63.2 -47.9 -31.8 3.9 38.7 651 321 B Q H X S+ 0 0 94 -4,-3.1 4,-2.8 1,-0.2 -1,-0.2 0.887 104.6 59.2 -59.0 -40.4 -30.7 4.1 42.3 652 322 B D H < S+ 0 0 120 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.870 115.7 35.6 -56.7 -37.7 -34.0 2.7 43.5 653 323 B A H >< S+ 0 0 3 -4,-1.3 3,-1.0 -3,-0.4 -2,-0.2 0.896 120.3 44.9 -80.0 -46.3 -33.2 -0.5 41.4 654 324 B L H 3< S+ 0 0 7 -4,-3.0 -3,-0.2 1,-0.2 -2,-0.2 0.863 109.8 53.1 -73.0 -38.2 -29.5 -0.7 41.8 655 325 B L T 3< S+ 0 0 128 -4,-2.8 -1,-0.2 -5,-0.3 3,-0.1 0.367 80.8 123.8 -82.4 11.1 -29.4 -0.1 45.6 656 326 B S S < S- 0 0 26 -3,-1.0 2,-0.1 1,-0.2 -31,-0.1 -0.178 80.8 -72.2 -66.6 158.8 -31.9 -2.9 46.1 657 327 B S - 0 0 50 1,-0.2 -1,-0.2 2,-0.1 3,-0.1 -0.360 36.5-167.5 -63.0 130.5 -30.6 -5.5 48.5 658 328 B I S S+ 0 0 45 1,-0.2 -1,-0.2 -3,-0.1 -2,-0.1 0.737 91.3 57.6 -85.6 -25.0 -27.9 -7.8 47.3 659 329 B T S S+ 0 0 118 1,-0.2 2,-0.8 2,-0.1 -1,-0.2 0.460 92.6 72.4 -86.1 -6.2 -28.4 -10.1 50.3 660 330 B V 0 0 105 1,-0.1 -1,-0.2 -3,-0.1 -4,-0.0 -0.879 360.0 360.0-100.5 91.1 -32.0 -10.5 49.4 661 331 B S 0 0 80 -2,-0.8 -1,-0.1 -37,-0.0 -2,-0.1 0.384 360.0 360.0 -86.7 360.0 -31.3 -12.8 46.3