==== 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 TRANSFERASE 03-NOV-03 1V3J . COMPND 2 MOLECULE: CYCLOMALTODEXTRIN GLUCANOTRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SP.; . AUTHOR R.KANAI,K.HAGA,T.AKIBA,K.YAMANE,K.HARATA . 1372 2 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 43480.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 900 65.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 95 6.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 244 17.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.1 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 . 14 1.0 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 . 2 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 . 119 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 153 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 206 15.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 15 1.1 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 4 3 2 0 0 6 0 2 1 4 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 8 6 3 7 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 . 12 2 14 8 4 6 0 4 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 . 8 4 7 2 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 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 A 0 0 48 0, 0.0 544,-0.1 0, 0.0 546,-0.1 0.000 360.0 360.0 360.0 163.5 54.0 44.0 -15.5 2 2 A P > - 0 0 51 0, 0.0 3,-1.9 0, 0.0 6,-0.1 -0.345 360.0-108.0 -72.2 160.8 52.3 40.9 -14.2 3 3 A D T 3 S+ 0 0 1 1,-0.3 11,-0.2 516,-0.2 8,-0.1 0.795 119.7 56.0 -52.2 -31.6 49.8 40.9 -11.3 4 4 A T T 3 S+ 0 0 37 395,-0.1 -1,-0.3 9,-0.1 395,-0.0 0.459 80.3 122.6 -85.1 -5.7 52.5 39.3 -9.1 5 5 A S S X S- 0 0 26 -3,-1.9 3,-1.8 1,-0.1 0, 0.0 -0.287 70.5-126.9 -59.2 148.4 55.1 41.9 -9.7 6 6 A V T 3 S+ 0 0 21 1,-0.3 -1,-0.1 120,-0.1 121,-0.0 0.795 109.3 67.0 -63.9 -27.0 56.5 43.8 -6.7 7 7 A S T 3 S+ 0 0 72 1,-0.1 2,-1.6 -5,-0.1 -1,-0.3 0.495 70.1 102.6 -79.3 5.9 55.6 46.9 -8.5 8 8 A N < + 0 0 3 -3,-1.8 -1,-0.1 1,-0.2 123,-0.0 -0.662 39.9 162.8 -87.6 92.1 51.9 46.1 -8.1 9 9 A K + 0 0 50 -2,-1.6 244,-2.5 1,-0.2 -1,-0.2 0.542 63.5 65.4 -84.9 -11.1 51.2 48.5 -5.3 10 10 A Q S S+ 0 0 25 242,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.875 103.9 32.5 -84.0 -32.8 47.5 48.4 -5.8 11 11 A N + 0 0 2 -8,-0.1 -1,-0.2 494,-0.1 3,-0.1 -0.971 48.4 179.1-134.0 138.1 46.6 44.8 -5.0 12 12 A F > + 0 0 0 -2,-0.4 3,-2.1 306,-0.2 -1,-0.1 0.218 49.0 110.8-121.0 13.0 48.1 42.5 -2.5 13 13 A S T 3 S+ 0 0 1 1,-0.3 -1,-0.1 342,-0.1 -9,-0.1 0.829 82.2 55.0 -64.5 -25.6 46.1 39.2 -2.8 14 14 A T T 3 S+ 0 0 3 -11,-0.2 -1,-0.3 -3,-0.1 2,-0.2 0.527 102.2 81.8 -83.7 6.9 49.1 37.5 -4.4 15 15 A D < - 0 0 1 -3,-2.1 2,-0.5 383,-0.1 56,-0.1 -0.610 65.3-144.8-110.5 161.6 51.3 38.5 -1.3 16 16 A V - 0 0 1 -2,-0.2 56,-2.2 54,-0.2 57,-1.4 -0.995 24.1-147.2-123.1 122.8 52.0 37.3 2.1 17 17 A I E -ab 73 357A 0 339,-3.3 341,-3.4 -2,-0.5 2,-0.6 -0.759 5.8-157.2 -88.5 132.4 52.5 40.2 4.6 18 18 A Y E -ab 74 358A 0 55,-2.5 57,-2.6 -2,-0.4 2,-0.8 -0.959 17.0-145.3-105.7 113.4 54.9 39.8 7.4 19 19 A Q E -ab 75 359A 4 339,-2.7 341,-2.7 -2,-0.6 2,-0.4 -0.747 19.2-167.2 -87.7 112.0 53.8 42.3 10.1 20 20 A I - 0 0 2 55,-3.0 2,-1.1 -2,-0.8 57,-0.4 -0.830 26.5-151.2-101.2 126.5 56.9 43.7 11.9 21 21 A F > - 0 0 3 -2,-0.4 3,-2.4 1,-0.2 4,-0.4 -0.901 28.4-149.0 -84.1 100.4 57.0 45.7 15.1 22 22 A T G >> S+ 0 0 0 -2,-1.1 3,-1.1 1,-0.3 4,-0.5 0.825 90.7 53.9 -42.5 -40.0 60.3 47.4 13.9 23 23 A D G 34 S+ 0 0 1 74,-0.5 29,-2.0 1,-0.3 -1,-0.3 0.745 111.2 44.8 -72.9 -20.0 61.6 47.8 17.4 24 24 A R G <4 S+ 0 0 0 -3,-2.4 354,-2.2 27,-0.1 -1,-0.3 0.279 103.7 65.7-108.7 10.1 61.1 44.1 18.3 25 25 A F T <4 S- 0 0 3 -3,-1.1 2,-0.4 -4,-0.4 -2,-0.1 0.848 109.0 -24.2-100.6 -82.9 62.5 42.5 15.2 26 26 A S < - 0 0 25 -4,-0.5 27,-2.5 27,-0.3 2,-1.2 -0.984 43.3-142.3-140.9 133.0 66.3 43.1 14.7 27 27 A D + 0 0 52 -2,-0.4 25,-0.2 25,-0.3 27,-0.1 -0.740 30.8 164.5 -85.8 91.5 68.6 45.8 15.9 28 28 A G S S+ 0 0 25 -2,-1.2 -1,-0.2 1,-0.2 24,-0.1 0.561 70.7 40.3 -84.0 -14.5 70.8 46.3 12.8 29 29 A N - 0 0 52 22,-0.4 3,-0.3 82,-0.1 -1,-0.2 -0.902 57.9-179.8-140.7 99.5 72.2 49.6 14.0 30 30 A P S > S+ 0 0 88 0, 0.0 3,-2.2 0, 0.0 -1,-0.1 0.841 79.4 71.0 -61.4 -34.6 73.1 49.9 17.8 31 31 A A T 3 S+ 0 0 93 1,-0.3 -2,-0.0 0, 0.0 80,-0.0 0.783 95.8 52.9 -60.2 -26.5 74.2 53.6 17.3 32 32 A N T 3 S+ 0 0 27 -3,-0.3 -1,-0.3 19,-0.1 81,-0.1 0.349 81.9 123.8 -90.8 10.6 70.6 54.7 16.7 33 33 A N < - 0 0 28 -3,-2.2 6,-0.1 1,-0.1 78,-0.0 -0.516 69.5-111.8 -70.0 136.8 69.4 53.1 19.8 34 34 A P - 0 0 27 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.208 39.0-141.6 -48.8 151.7 67.5 55.4 22.3 35 35 A T > + 0 0 120 -3,-0.1 3,-1.3 4,-0.0 14,-0.1 -0.764 51.5 7.6-117.9 165.1 69.6 55.9 25.5 36 36 A G G > S- 0 0 63 -2,-0.3 3,-1.8 1,-0.2 0, 0.0 -0.256 125.2 -4.8 74.5-142.5 68.8 56.1 29.2 37 37 A A G 3 S+ 0 0 59 1,-0.3 -1,-0.2 11,-0.0 56,-0.0 0.540 129.1 62.6 -65.6 -15.3 65.3 55.4 30.5 38 38 A A G < S+ 0 0 14 -3,-1.3 11,-2.9 10,-0.1 2,-0.4 0.538 98.0 67.0 -86.3 -9.1 63.9 55.1 27.0 39 39 A F B < +g 49 0B 54 -3,-1.8 2,-0.2 9,-0.2 11,-0.2 -0.873 44.9 173.1-121.5 143.9 66.0 52.0 26.1 40 40 A D > - 0 0 28 9,-3.4 3,-2.1 -2,-0.4 5,-0.1 -0.740 7.4-173.3-143.7 98.3 66.2 48.4 27.3 41 41 A G T 3 S+ 0 0 37 1,-0.3 9,-0.1 -2,-0.2 -1,-0.1 0.704 88.0 58.5 -67.6 -18.3 68.6 46.3 25.3 42 42 A S T 3 S- 0 0 68 3,-0.0 -1,-0.3 1,-0.0 8,-0.1 0.579 96.9-145.4 -82.6 -9.0 67.5 43.2 27.2 43 43 A a < + 0 0 11 -3,-2.1 334,-0.4 6,-0.2 3,-0.1 0.871 61.6 126.1 44.4 42.9 63.9 43.9 26.0 44 44 A T + 0 0 112 1,-0.2 2,-0.9 332,-0.1 -1,-0.1 0.618 63.9 63.0 -94.2 -18.5 62.5 42.6 29.2 45 45 A N S > S- 0 0 54 -5,-0.1 3,-1.7 1,-0.1 -1,-0.2 -0.872 76.3-166.2-104.5 99.9 60.5 45.9 29.7 46 46 A L T 3 S+ 0 0 26 -2,-0.9 -1,-0.1 1,-0.3 4,-0.1 0.320 78.1 64.7 -76.0 10.0 58.4 45.6 26.7 47 47 A R T 3 S+ 0 0 79 46,-0.1 48,-2.1 2,-0.1 50,-0.4 0.383 94.1 70.9-105.9 -1.9 57.3 49.3 26.9 48 48 A L S < S- 0 0 15 -3,-1.7 2,-0.4 46,-0.2 -9,-0.2 -0.550 99.9 -82.7-105.4 171.5 60.8 50.6 26.3 49 49 A Y B -g 39 0B 14 -11,-2.9 -9,-3.4 -2,-0.2 -6,-0.2 -0.654 32.8-171.7 -77.0 127.3 62.8 50.6 23.1 50 50 A a - 0 0 1 -2,-0.4 -1,-0.2 -11,-0.2 -23,-0.1 0.599 48.9-108.8 -87.9 -18.3 64.6 47.3 22.6 51 51 A G + 0 0 1 1,-0.3 -22,-0.4 -19,-0.1 -27,-0.1 0.429 62.2 149.9 114.1 -5.5 66.6 48.7 19.6 52 52 A G + 0 0 3 -29,-2.0 -25,-0.3 -25,-0.2 -1,-0.3 -0.318 21.0 164.5 -65.8 147.4 65.2 47.1 16.5 53 53 A D > - 0 0 0 -27,-2.5 4,-1.4 -30,-0.1 3,-0.5 -0.834 51.9 -81.1-151.6-174.8 65.4 49.2 13.4 54 54 A W H > S+ 0 0 0 58,-2.5 4,-2.4 1,-0.2 5,-0.2 0.840 122.2 58.2 -74.2 -30.7 65.2 49.4 9.6 55 55 A Q H > S+ 0 0 52 57,-0.5 4,-1.9 2,-0.2 -1,-0.2 0.847 103.8 55.1 -63.5 -28.0 68.8 48.2 9.1 56 56 A G H > S+ 0 0 0 -30,-0.5 4,-1.6 -3,-0.5 -2,-0.2 0.903 109.5 45.4 -71.1 -42.0 67.8 45.0 11.1 57 57 A I H X S+ 0 0 0 -4,-1.4 4,-1.7 -31,-0.3 3,-0.2 0.946 110.8 53.3 -65.1 -50.1 64.9 44.3 8.6 58 58 A I H X S+ 0 0 8 -4,-2.4 4,-2.8 1,-0.2 -2,-0.2 0.897 110.1 49.8 -47.1 -44.6 67.2 45.1 5.6 59 59 A N H X S+ 0 0 63 -4,-1.9 4,-2.4 1,-0.2 6,-0.2 0.895 108.9 50.5 -66.3 -35.8 69.6 42.5 7.1 60 60 A K H < S+ 0 0 27 -4,-1.6 6,-2.2 -3,-0.2 5,-0.5 0.691 111.9 46.7 -81.3 -15.9 66.9 40.0 7.5 61 61 A I H >< S+ 0 0 0 -4,-1.7 3,-1.4 4,-0.2 6,-0.4 0.906 114.8 50.2 -78.0 -49.4 65.8 40.4 3.9 62 62 A N H 3< S+ 0 0 88 -4,-2.8 -2,-0.2 1,-0.3 -3,-0.2 0.855 108.9 46.8 -55.9 -46.5 69.4 40.2 2.8 63 63 A D T 3< S- 0 0 100 -4,-2.4 -1,-0.3 -5,-0.1 -3,-0.1 0.191 117.3-108.5 -84.4 5.2 70.4 37.1 4.6 64 64 A G S <> S+ 0 0 22 -3,-1.4 4,-2.2 -5,-0.1 5,-0.2 0.408 81.5 124.0 85.9 6.1 67.4 35.3 3.5 65 65 A Y H > S+ 0 0 3 -5,-0.5 4,-0.6 -6,-0.2 -4,-0.2 0.934 87.3 29.0 -63.0 -45.1 65.3 35.0 6.7 66 66 A L H 4>S+ 0 0 0 -6,-2.2 5,-1.5 2,-0.2 4,-0.4 0.899 123.7 47.1 -85.3 -37.2 62.3 36.7 5.2 67 67 A T H >45S+ 0 0 52 -7,-0.4 3,-1.2 -6,-0.4 -2,-0.2 0.845 106.4 60.2 -75.8 -25.3 62.7 35.7 1.6 68 68 A G H 3<5S+ 0 0 27 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.844 103.4 52.9 -64.8 -29.7 63.4 32.1 2.6 69 69 A M T 3<5S- 0 0 0 -4,-0.6 326,-0.3 -3,-0.3 -1,-0.3 0.569 117.5-114.3 -82.0 -12.2 59.9 32.1 4.2 70 70 A G T < 5 + 0 0 17 -3,-1.2 -54,-0.2 -4,-0.4 -3,-0.2 0.583 58.7 158.3 85.4 12.2 58.2 33.3 1.0 71 71 A I < + 0 0 5 -5,-1.5 -1,-0.3 1,-0.1 -54,-0.2 -0.434 15.6 176.5 -65.1 133.5 57.2 36.7 2.5 72 72 A T + 0 0 19 -56,-2.2 59,-2.2 1,-0.3 2,-0.3 0.275 63.7 37.4-123.7 7.6 56.6 39.2 -0.2 73 73 A A E -ac 17 131A 0 -57,-1.4 -55,-2.5 57,-0.3 2,-0.4 -0.957 62.8-158.4-151.2 138.9 55.3 42.2 1.8 74 74 A I E -ac 18 132A 0 57,-2.6 59,-2.5 -2,-0.3 2,-0.5 -0.921 6.0-155.0-116.6 147.6 56.4 43.5 5.2 75 75 A W E -ac 19 133A 2 -57,-2.6 -55,-3.0 -2,-0.4 2,-0.2 -0.976 24.5-174.1-118.1 116.5 54.1 45.7 7.2 76 76 A I E - c 0 134A 1 57,-2.7 59,-1.3 -2,-0.5 -55,-0.2 -0.662 28.9 -79.2-113.8 166.9 56.3 47.9 9.6 77 77 A S - 0 0 1 -57,-0.4 22,-0.2 -2,-0.2 -1,-0.1 -0.117 68.0 -73.1 -54.1 155.8 55.7 50.4 12.4 78 78 A Q - 0 0 0 20,-0.6 -1,-0.2 56,-0.2 58,-0.1 -0.350 46.6-151.2 -56.4 125.6 54.7 53.9 11.6 79 79 A P + 0 0 0 0, 0.0 30,-1.9 0, 0.0 -1,-0.2 0.508 56.6 108.0 -80.4 -12.7 58.0 55.5 10.3 80 80 A V E S-H 108 0C 0 28,-0.3 28,-0.3 19,-0.2 25,-0.2 -0.257 82.7 -82.9 -77.0 156.8 57.4 59.1 11.3 81 81 A E E -H 104 0C 13 26,-1.7 22,-3.1 23,-1.3 23,-1.8 -0.283 50.5-163.9 -58.3 130.3 59.2 60.9 14.1 82 82 A N E -H 102 0C 1 20,-0.3 20,-0.2 21,-0.2 60,-0.1 -0.673 29.3 -77.8-111.3 168.0 57.7 60.2 17.4 83 83 A I - 0 0 2 18,-2.1 13,-0.4 -2,-0.2 -1,-0.1 -0.266 29.0-145.0 -66.6 152.4 57.9 61.9 20.8 84 84 A Y + 0 0 113 11,-0.1 -1,-0.1 2,-0.1 68,-0.0 0.556 58.1 118.7 -96.8 -12.7 61.0 61.3 22.8 85 85 A S - 0 0 25 1,-0.1 2,-0.7 10,-0.1 11,-0.3 -0.178 58.5-141.2 -57.7 147.7 59.4 61.4 26.3 86 86 A V - 0 0 48 9,-0.1 2,-0.5 66,-0.1 9,-0.2 -0.964 26.9-156.1-104.8 111.1 59.5 58.4 28.6 87 87 A I E -I 94 0D 5 7,-2.8 7,-2.1 -2,-0.7 2,-0.8 -0.840 6.4-144.6 -94.6 131.7 56.0 58.7 30.1 88 88 A N E -I 93 0D 88 -2,-0.5 2,-0.9 5,-0.2 5,-0.3 -0.859 13.9-168.7 -96.3 108.7 55.6 57.1 33.4 89 89 A Y E > S-I 92 0D 67 3,-3.4 3,-1.8 -2,-0.8 -2,-0.0 -0.906 72.1 -40.4 -99.2 103.2 52.1 55.7 33.5 90 90 A S T 3 S- 0 0 134 -2,-0.9 2,-0.5 1,-0.3 -1,-0.2 0.890 125.1 -35.9 44.4 57.9 51.5 54.8 37.1 91 91 A G T 3 S+ 0 0 56 1,-0.2 2,-0.3 -3,-0.0 -1,-0.3 -0.249 118.5 103.3 92.6 -44.4 54.9 53.4 37.7 92 92 A V E < -I 89 0D 49 -3,-1.8 -3,-3.4 -2,-0.5 2,-0.3 -0.531 66.1-137.9 -80.7 131.5 55.4 51.8 34.4 93 93 A N E -I 88 0D 52 -2,-0.3 2,-0.3 -5,-0.3 -5,-0.2 -0.621 25.0-170.0 -76.9 141.6 57.7 53.8 32.1 94 94 A N E -I 87 0D 19 -7,-2.1 -7,-2.8 -2,-0.3 2,-0.2 -0.993 10.2-177.3-140.1 142.3 56.6 54.0 28.4 95 95 A T - 0 0 1 -48,-2.1 3,-0.4 -2,-0.3 -9,-0.1 -0.766 43.3 -98.9-132.4 176.2 58.1 55.1 25.2 96 96 A A > + 0 0 1 -13,-0.4 3,-2.7 -11,-0.3 5,-0.2 -0.046 69.4 133.8 -87.4 36.9 57.0 55.5 21.5 97 97 A Y T 3 + 0 0 3 -50,-0.4 -74,-0.5 1,-0.3 -1,-0.2 0.787 69.9 59.3 -57.9 -31.6 58.7 52.1 20.5 98 98 A H T 3 S- 0 0 13 -3,-0.4 -20,-0.6 -51,-0.1 -1,-0.3 0.442 107.0-126.8 -74.2 -11.0 55.4 51.3 18.6 99 99 A G S < S+ 0 0 0 -3,-2.7 -19,-0.2 -22,-0.2 38,-0.2 0.470 77.9 115.3 82.1 -1.9 55.6 54.4 16.4 100 100 A Y + 0 0 25 1,-0.2 2,-0.9 36,-0.1 40,-0.1 0.597 54.4 73.4 -78.7 -11.6 52.1 55.5 17.3 101 101 A W S S- 0 0 22 -5,-0.2 -18,-2.1 -18,-0.1 41,-0.2 -0.670 73.5-172.0-108.2 72.7 52.9 58.7 19.1 102 102 A A E +H 82 0C 0 -2,-0.9 -20,-0.3 39,-0.9 3,-0.1 -0.247 28.9 166.8 -69.6 150.3 53.8 61.0 16.3 103 103 A R E S+ 0 0 40 -22,-3.1 55,-2.6 1,-0.2 2,-0.3 0.534 79.9 22.1-130.0 -25.4 55.2 64.4 16.5 104 104 A D E > -H 81 0C 0 -23,-1.8 3,-1.5 53,-0.2 -23,-1.3 -0.843 54.4-171.2-146.7 107.6 56.3 65.0 12.8 105 105 A F E 3 S+ 0 0 0 53,-0.5 54,-0.1 -2,-0.3 -25,-0.1 0.345 88.0 61.2 -76.2 5.1 54.8 63.0 10.0 106 106 A K E 3 S+ 0 0 29 52,-0.2 2,-0.3 2,-0.1 -1,-0.3 0.373 101.6 54.9-107.5 -3.7 57.4 64.4 7.6 107 107 A K E < S- 0 0 83 -3,-1.5 -26,-1.7 -26,-0.1 2,-0.2 -0.820 83.5-106.6-126.3 170.5 60.5 63.0 9.4 108 108 A T E -H 80 0C 18 -28,-0.3 -28,-0.3 -2,-0.3 -27,-0.1 -0.493 29.6-109.6 -94.2 160.3 61.6 59.6 10.5 109 109 A N >> - 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0 0 0 -56,-2.4 -57,-1.9 -2,-0.4 2,-0.6 -0.408 37.2-135.3 -63.0 107.4 46.0 64.6 21.4 199 199 A D E -J 140 0E 2 -2,-0.6 -23,-2.6 -23,-0.3 -59,-0.3 -0.550 14.2-130.6 -69.8 116.2 43.2 64.2 18.9 200 200 A L B -L 175 0G 0 -61,-2.0 2,-0.8 -2,-0.6 -25,-0.3 -0.361 10.6-133.6 -68.8 144.4 43.9 65.8 15.7 201 201 A N > - 0 0 16 -27,-2.9 3,-1.4 1,-0.1 7,-0.3 -0.834 20.2-175.8 -97.6 99.2 41.2 68.1 14.3 202 202 A H T 3 S+ 0 0 6 -2,-0.8 386,-0.1 1,-0.3 -1,-0.1 0.574 79.8 66.9 -77.7 -9.6 40.8 67.2 10.6 203 203 A N T 3 S+ 0 0 28 474,-0.1 2,-0.6 4,-0.1 -1,-0.3 0.560 78.9 93.2 -84.2 -12.8 38.3 70.0 10.0 204 204 A N S X> S- 0 0 28 -3,-1.4 4,-2.5 1,-0.2 3,-0.5 -0.737 79.3-141.5 -76.7 122.5 41.2 72.4 10.6 205 205 A S H 3> S+ 0 0 50 -2,-0.6 4,-2.3 1,-0.2 5,-0.2 0.777 98.0 52.8 -58.4 -29.3 42.5 73.1 7.1 206 206 A S H 3> S+ 0 0 52 2,-0.2 4,-2.1 3,-0.2 -1,-0.2 0.889 111.7 46.2 -80.9 -26.8 46.1 73.2 8.0 207 207 A V H <> S+ 0 0 0 -3,-0.5 4,-2.4 -6,-0.3 5,-0.3 0.970 114.4 49.8 -70.1 -50.5 45.8 69.7 9.7 208 208 A D H X S+ 0 0 2 -4,-2.5 4,-1.8 -7,-0.3 -2,-0.2 0.912 115.8 40.4 -47.2 -60.1 43.9 68.4 6.7 209 209 A V H X S+ 0 0 45 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.867 113.5 55.1 -64.8 -39.5 46.4 69.6 4.2 210 210 A Y H X S+ 0 0 7 -4,-2.1 4,-2.3 2,-0.2 -1,-0.2 0.864 109.3 45.6 -57.9 -49.4 49.4 68.6 6.3 211 211 A L H X S+ 0 0 0 -4,-2.4 4,-2.3 2,-0.2 -1,-0.2 0.878 113.7 49.7 -67.1 -35.8 48.4 65.0 6.7 212 212 A K H X S+ 0 0 14 -4,-1.8 4,-1.7 -5,-0.3 -2,-0.2 0.886 113.4 45.9 -71.9 -35.0 47.6 64.8 3.0 213 213 A D H X S+ 0 0 78 -4,-2.4 4,-1.8 2,-0.2 -2,-0.2 0.866 111.4 54.0 -71.3 -36.7 51.0 66.3 2.1 214 214 A A H X S+ 0 0 0 -4,-2.3 4,-1.6 2,-0.2 -2,-0.2 0.939 108.4 46.9 -65.8 -46.0 52.6 64.0 4.6 215 215 A I H X S+ 0 0 0 -4,-2.3 4,-2.5 1,-0.2 -2,-0.2 0.907 109.5 55.5 -66.3 -34.4 51.1 60.8 3.1 216 216 A K H X S+ 0 0 65 -4,-1.7 4,-2.4 1,-0.2 -1,-0.2 0.903 104.1 54.2 -62.4 -39.3 52.1 62.0 -0.3 217 217 A M H X S+ 0 0 47 -4,-1.8 4,-1.4 2,-0.2 -1,-0.2 0.892 109.6 46.3 -58.1 -45.5 55.7 62.3 0.8 218 218 A W H <>S+ 0 0 0 -4,-1.6 5,-1.5 2,-0.2 4,-0.4 0.918 110.8 53.4 -66.7 -36.9 55.7 58.7 2.0 219 219 A L H ><5S+ 0 0 6 -4,-2.5 3,-1.3 1,-0.2 -2,-0.2 0.906 107.9 52.4 -62.5 -38.0 54.1 57.6 -1.3 220 220 A D H 3<5S+ 0 0 82 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.794 99.2 61.3 -68.0 -29.3 56.9 59.5 -3.0 221 221 A L T 3<5S- 0 0 25 -4,-1.4 -1,-0.3 -3,-0.3 -2,-0.2 0.561 124.2-102.7 -73.0 -8.5 59.5 57.5 -1.0 222 222 A G T < 5 + 0 0 15 -3,-1.3 -90,-0.2 -4,-0.4 -3,-0.2 0.711 60.2 162.3 101.5 17.2 58.1 54.4 -2.7 223 223 A V < - 0 0 0 -5,-1.5 -1,-0.2 1,-0.1 -90,-0.2 -0.357 26.1-155.1 -66.8 156.3 55.9 52.7 0.0 224 224 A D + 0 0 0 -92,-3.0 29,-1.1 1,-0.3 2,-0.3 0.514 66.1 11.8-110.5 -10.3 53.5 50.2 -1.5 225 225 A G E -de 133 253A 0 -93,-1.1 -91,-1.9 27,-0.2 2,-0.4 -0.973 58.9-143.8-165.6 163.4 50.8 50.1 1.1 226 226 A I E -de 134 254A 0 27,-2.2 29,-2.1 -2,-0.3 2,-0.6 -0.994 1.7-158.9-140.4 133.4 49.4 51.9 4.1 227 227 A R E -de 135 255A 0 -93,-2.9 -91,-2.0 -2,-0.4 2,-0.5 -0.967 22.3-149.2-114.2 110.9 47.8 50.5 7.2 228 228 A V E -de 136 256A 0 27,-2.5 29,-1.3 -2,-0.6 3,-0.5 -0.678 9.9-137.3 -86.8 129.0 45.8 53.3 8.6 229 229 A D S S+ 0 0 23 -93,-2.5 -90,-0.2 -2,-0.5 29,-0.1 -0.636 73.5 7.8 -83.5 149.4 45.4 53.2 12.3 230 230 A A > + 0 0 9 -2,-0.3 3,-2.7 27,-0.2 -1,-0.2 0.726 62.9 164.5 51.9 46.2 42.2 54.0 14.2 231 231 A V G > S+ 0 0 2 26,-0.6 3,-0.8 -3,-0.5 27,-0.1 0.756 74.6 60.2 -60.1 -23.7 39.7 54.3 11.3 232 232 A K G 3 S+ 0 0 63 25,-0.6 -1,-0.3 1,-0.2 4,-0.1 0.601 104.1 52.1 -76.7 -11.7 36.8 54.0 13.7 233 233 A H G < S+ 0 0 29 -3,-2.7 -1,-0.2 -43,-0.1 -2,-0.2 0.213 98.4 70.5-112.7 12.0 38.0 57.1 15.4 234 234 A M S < S- 0 0 3 -3,-0.8 2,-0.2 -4,-0.2 -43,-0.1 -0.899 96.5 -88.0-125.2 154.8 38.4 59.5 12.5 235 235 A P > - 0 0 6 0, 0.0 4,-2.7 0, 0.0 5,-0.2 -0.469 28.5-140.8 -63.3 133.2 35.5 61.0 10.4 236 236 A F H > S+ 0 0 47 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.915 104.4 54.0 -61.7 -44.8 34.5 58.7 7.6 237 237 A G H > S+ 0 0 3 402,-0.8 4,-1.5 1,-0.2 -1,-0.2 0.904 110.7 46.5 -59.9 -36.4 34.0 61.7 5.3 238 238 A W H > S+ 0 0 2 401,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.939 111.0 50.2 -72.5 -42.9 37.6 62.8 6.2 239 239 A Q H X S+ 0 0 1 -4,-2.7 4,-2.7 1,-0.2 -2,-0.2 0.881 107.5 55.3 -63.9 -32.0 39.1 59.4 5.6 240 240 A K H X S+ 0 0 22 -4,-2.6 4,-2.3 2,-0.2 -1,-0.2 0.883 110.0 45.3 -67.5 -33.7 37.3 59.2 2.2 241 241 A S H X S+ 0 0 0 -4,-1.5 4,-1.4 2,-0.2 345,-0.2 0.846 112.6 51.8 -76.1 -30.3 38.9 62.5 1.1 242 242 A F H X S+ 0 0 0 -4,-2.3 4,-1.8 2,-0.2 -2,-0.2 0.930 110.8 48.1 -66.2 -41.6 42.2 61.2 2.5 243 243 A M H X S+ 0 0 1 -4,-2.7 4,-3.0 1,-0.2 5,-0.3 0.933 110.1 52.0 -64.5 -40.7 41.7 57.9 0.4 244 244 A A H X S+ 0 0 1 -4,-2.3 4,-2.3 1,-0.2 -1,-0.2 0.815 104.6 56.2 -63.9 -31.6 41.0 60.0 -2.6 245 245 A T H X S+ 0 0 21 -4,-1.4 4,-0.5 2,-0.2 5,-0.3 0.946 113.0 41.8 -65.6 -41.7 44.2 62.0 -2.1 246 246 A I H >X S+ 0 0 0 -4,-1.8 4,-2.5 2,-0.2 3,-1.0 0.972 118.4 43.9 -68.9 -50.6 46.1 58.7 -2.2 247 247 A N H 3< S+ 0 0 3 -4,-3.0 -3,-0.2 1,-0.3 -2,-0.2 0.840 114.6 47.9 -68.2 -34.1 44.2 57.2 -5.1 248 248 A N H 3< S+ 0 0 26 -4,-2.3 -1,-0.3 -5,-0.3 -2,-0.2 0.578 124.3 33.7 -82.1 -8.9 44.1 60.2 -7.2 249 249 A Y H << S- 0 0 93 -3,-1.0 -2,-0.2 -4,-0.5 -3,-0.2 0.791 142.8 -21.4-105.2 -68.8 47.8 60.8 -6.6 250 250 A K S < S- 0 0 91 -4,-2.5 -2,-0.2 -5,-0.3 -3,-0.1 -0.698 72.5-146.2-143.6 85.8 49.7 57.4 -6.3 251 251 A P + 0 0 16 0, 0.0 2,-0.3 0, 0.0 -242,-0.1 -0.358 26.7 168.7 -62.9 128.1 47.1 54.7 -5.3 252 252 A V - 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