==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 24-FEB-99 1CXK . COMPND 2 MOLECULE: PROTEIN (CYCLODEXTRIN-GLYCOSYLTRANSFERASE); . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS CIRCULANS; . AUTHOR J.C.M.UITDEHAAG,K.H.KALK,B.W.DIJKSTRA . 686 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23090.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 440 64.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 48 7.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 122 17.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 7 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 . 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 . 56 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 76 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 103 15.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 1.0 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 1 1 1 0 0 3 0 1 1 2 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 3 1 4 0 1 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 . 6 1 7 4 2 3 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 . 3 2 4 1 1 1 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 74 0, 0.0 544,-0.1 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 158.8 40.9 64.6 16.0 2 2 A P > - 0 0 54 0, 0.0 3,-1.9 0, 0.0 6,-0.2 -0.271 360.0 -96.2 -82.9 171.9 43.0 67.6 15.1 3 3 A D T 3 S+ 0 0 2 1,-0.3 11,-0.2 516,-0.2 8,-0.1 0.776 123.4 56.6 -57.1 -29.8 44.9 69.9 17.5 4 4 A T T 3 S+ 0 0 36 395,-0.1 -1,-0.3 9,-0.1 396,-0.0 0.460 79.5 124.2 -83.7 -3.8 42.0 72.3 17.4 5 5 A S X - 0 0 26 -3,-1.9 3,-1.9 1,-0.1 0, 0.0 -0.235 69.9-126.8 -59.6 145.4 39.4 69.8 18.6 6 6 A V T 3 S+ 0 0 24 1,-0.3 -1,-0.1 120,-0.1 -3,-0.0 0.739 109.3 67.4 -63.3 -19.9 37.4 70.6 21.8 7 7 A S T 3 S+ 0 0 63 1,-0.1 2,-1.6 124,-0.1 -1,-0.3 0.605 71.1 102.9 -76.0 -13.5 38.6 67.2 23.0 8 8 A N X + 0 0 1 -3,-1.9 3,-0.9 1,-0.2 -1,-0.1 -0.537 41.7 170.7 -75.6 87.4 42.2 68.4 23.2 9 9 A K T 3 + 0 0 53 -2,-1.6 244,-2.5 1,-0.2 -1,-0.2 0.495 69.2 62.0 -76.0 -3.0 42.6 68.9 27.0 10 10 A Q T 3 S+ 0 0 25 242,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.581 100.8 48.5 -99.7 -9.5 46.3 69.4 26.8 11 11 A N < + 0 0 0 -3,-0.9 -1,-0.2 -8,-0.1 3,-0.1 -0.983 40.1 164.8-139.3 125.5 46.5 72.5 24.6 12 12 A F > + 0 0 0 -2,-0.4 3,-1.5 1,-0.1 5,-0.1 0.247 53.7 104.2-116.6 7.2 44.6 75.8 24.9 13 13 A S T 3 S+ 0 0 0 1,-0.3 -1,-0.1 342,-0.1 -9,-0.1 0.749 82.4 48.7 -62.7 -27.1 46.8 77.9 22.5 14 14 A T T 3 S+ 0 0 2 -11,-0.2 -1,-0.3 -3,-0.1 2,-0.1 0.409 105.8 82.5 -91.6 0.6 44.3 77.7 19.7 15 15 A D < - 0 0 1 -3,-1.5 2,-0.4 383,-0.1 56,-0.1 -0.465 67.6-139.2-102.9 173.8 41.5 78.8 22.1 16 16 A V - 0 0 1 -2,-0.1 56,-1.6 54,-0.1 57,-1.2 -0.970 23.0-145.4-132.9 113.5 40.1 81.9 23.6 17 17 A I E -ab 73 357A 0 339,-3.0 341,-2.7 -2,-0.4 2,-0.6 -0.626 4.4-156.1 -83.9 140.0 39.1 81.8 27.3 18 18 A Y E -ab 74 358A 0 55,-2.3 57,-2.1 -2,-0.3 2,-0.7 -0.965 15.6-142.1-115.6 110.8 36.1 83.7 28.6 19 19 A Q E -ab 75 359A 7 339,-2.8 341,-2.5 -2,-0.6 2,-0.5 -0.664 19.9-164.8 -79.8 113.6 36.5 84.3 32.4 20 20 A I E -a 76 0A 1 55,-3.2 2,-1.4 -2,-0.7 57,-0.8 -0.864 23.5-156.7-108.0 125.1 33.1 84.0 34.1 21 21 A F > - 0 0 4 -2,-0.5 3,-2.4 1,-0.2 4,-0.4 -0.791 25.8-152.7 -90.7 89.4 32.2 85.2 37.6 22 22 A T G >> S+ 0 0 0 -2,-1.4 3,-1.2 1,-0.3 4,-0.8 0.781 86.7 52.9 -32.5 -52.0 29.4 82.7 37.9 23 23 A D G 34 S+ 0 0 2 74,-0.5 29,-2.3 1,-0.2 -1,-0.3 0.744 113.5 43.8 -62.8 -25.6 27.3 84.7 40.3 24 24 A R G <4 S+ 0 0 0 -3,-2.4 354,-2.0 27,-0.1 -1,-0.2 0.283 103.4 65.6-105.4 9.7 27.4 87.8 38.1 25 25 A F T <4 S- 0 0 6 -3,-1.2 2,-0.3 -4,-0.4 -2,-0.1 0.909 109.9 -23.5 -95.8 -67.5 26.8 86.3 34.7 26 26 A S < - 0 0 27 -4,-0.8 27,-2.3 27,-0.2 2,-1.4 -0.858 41.5-144.6-158.4 120.8 23.3 84.8 34.5 27 27 A D + 0 0 53 25,-0.3 25,-0.2 -2,-0.3 27,-0.1 -0.659 30.7 162.6 -82.7 92.9 20.8 83.5 36.9 28 28 A G S S+ 0 0 23 -2,-1.4 -1,-0.2 1,-0.2 24,-0.1 0.534 70.8 40.7 -88.4 -8.3 19.2 80.6 35.0 29 29 A N > + 0 0 52 22,-0.4 3,-1.9 -3,-0.1 4,-0.2 -0.682 57.3 177.7-144.3 85.8 17.7 78.9 38.0 30 30 A P G > S+ 0 0 86 0, 0.0 3,-1.5 0, 0.0 -1,-0.1 0.733 77.1 74.7 -57.9 -24.5 16.2 81.3 40.6 31 31 A A G 3 S+ 0 0 90 1,-0.3 -2,-0.0 -3,-0.1 -3,-0.0 0.739 95.4 48.9 -63.0 -25.1 15.2 78.3 42.6 32 32 A N G < S+ 0 0 32 -3,-1.9 -1,-0.3 19,-0.1 81,-0.1 0.440 83.4 125.2 -96.1 1.7 18.7 77.8 43.8 33 33 A N < - 0 0 29 -3,-1.5 6,-0.1 -4,-0.2 79,-0.0 -0.306 66.7-113.0 -61.2 141.8 19.2 81.4 44.8 34 34 A P - 0 0 30 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.295 38.8-131.7 -68.9 159.3 20.4 82.0 48.3 35 35 A T > - 0 0 123 3,-0.0 3,-1.3 5,-0.0 14,-0.1 -0.670 48.0 -1.9-116.3 172.4 17.9 83.7 50.5 36 36 A G G > S- 0 0 62 1,-0.2 3,-2.0 -2,-0.2 0, 0.0 -0.227 121.0 -0.2 60.2-137.1 17.5 86.5 53.0 37 37 A A G 3 S+ 0 0 58 1,-0.3 -1,-0.2 3,-0.0 56,-0.0 0.545 127.3 64.2 -64.0 -9.5 20.5 88.7 54.0 38 38 A A G < S+ 0 0 12 -3,-1.3 11,-2.4 10,-0.1 2,-0.4 0.460 98.0 68.6 -94.2 0.6 22.8 86.7 51.8 39 39 A F B < +g 49 0B 55 -3,-2.0 2,-0.3 9,-0.2 11,-0.2 -0.953 43.3 175.1-132.7 144.3 21.0 87.8 48.6 40 40 A D > - 0 0 29 9,-2.5 3,-1.9 -2,-0.4 8,-0.1 -0.821 7.9-171.4-140.2 94.1 20.3 90.8 46.5 41 41 A G T 3 S+ 0 0 35 -2,-0.3 -1,-0.1 1,-0.3 9,-0.1 0.791 89.9 56.8 -55.5 -31.5 18.4 90.1 43.3 42 42 A T T 3 S- 0 0 92 -3,-0.1 -1,-0.3 1,-0.0 8,-0.1 0.656 101.9-136.5 -75.4 -15.7 19.1 93.6 42.1 43 43 A a < + 0 0 12 -3,-1.9 334,-0.3 6,-0.2 -2,-0.1 0.886 64.9 129.9 60.1 38.4 22.8 93.0 42.4 44 44 A T + 0 0 112 1,-0.2 2,-1.1 332,-0.1 -1,-0.1 0.834 61.0 62.3 -87.8 -38.1 23.2 96.4 44.0 45 45 A N S > S- 0 0 52 1,-0.1 3,-1.8 4,-0.1 -1,-0.2 -0.778 74.5-163.5 -90.7 98.8 25.1 95.1 47.0 46 46 A L T 3 S+ 0 0 26 -2,-1.1 -1,-0.1 1,-0.3 4,-0.1 0.425 81.8 62.6 -65.0 1.6 28.2 93.7 45.2 47 47 A R T 3 S+ 0 0 78 46,-0.1 48,-2.1 2,-0.1 50,-0.3 0.441 94.6 69.2-106.2 -3.0 29.1 91.6 48.3 48 48 A L S < S- 0 0 14 -3,-1.8 2,-0.2 46,-0.2 -9,-0.2 -0.615 97.5 -80.6-107.9 171.5 26.0 89.4 48.3 49 49 A Y B -g 39 0B 16 -11,-2.4 -9,-2.5 -2,-0.2 -6,-0.2 -0.534 33.1-171.5 -74.1 136.7 24.9 86.7 46.0 50 50 A a - 0 0 0 -2,-0.2 -1,-0.1 -11,-0.2 -23,-0.1 0.620 47.8-105.9-100.9 -17.9 23.1 88.0 42.9 51 51 A G + 0 0 2 1,-0.3 -22,-0.4 -19,-0.1 -23,-0.2 0.311 60.9 153.9 113.4 -8.7 21.9 84.6 41.6 52 52 A G + 0 0 4 -29,-2.3 -25,-0.3 -25,-0.2 -1,-0.3 -0.243 22.4 166.5 -54.0 137.9 24.2 83.8 38.7 53 53 A D > - 0 0 0 -27,-2.3 4,-1.7 1,-0.1 -27,-0.2 -0.867 51.0 -90.8-147.2-179.8 24.5 80.0 38.1 54 54 A W H > S+ 0 0 0 58,-2.0 4,-2.4 -2,-0.3 5,-0.2 0.868 120.6 56.3 -63.5 -38.8 25.5 77.1 36.0 55 55 A Q H > S+ 0 0 59 57,-0.5 4,-2.4 1,-0.2 -1,-0.2 0.902 105.1 54.6 -60.9 -36.7 22.1 76.8 34.3 56 56 A G H > S+ 0 0 0 -30,-0.4 4,-2.3 1,-0.2 -1,-0.2 0.927 107.2 49.1 -60.8 -45.7 22.6 80.4 33.3 57 57 A I H X S+ 0 0 0 -4,-1.7 4,-1.9 -31,-0.2 -1,-0.2 0.908 108.6 53.6 -60.7 -41.9 25.9 79.6 31.7 58 58 A I H X S+ 0 0 11 -4,-2.4 4,-2.6 1,-0.2 -1,-0.2 0.920 108.8 49.3 -57.6 -45.8 24.2 76.7 29.8 59 59 A N H X S+ 0 0 64 -4,-2.4 4,-2.3 1,-0.2 -1,-0.2 0.903 110.7 49.7 -60.7 -42.6 21.6 79.1 28.5 60 60 A K H <>S+ 0 0 17 -4,-2.3 6,-1.1 2,-0.2 5,-0.6 0.790 111.8 48.8 -68.5 -27.5 24.3 81.5 27.4 61 61 A I H ><5S+ 0 0 0 -4,-1.9 3,-0.6 -5,-0.2 6,-0.2 0.880 115.1 45.2 -76.1 -39.9 26.1 78.7 25.7 62 62 A N H 3<5S+ 0 0 83 -4,-2.6 -2,-0.2 1,-0.2 -3,-0.2 0.774 107.8 55.7 -75.5 -28.9 22.9 77.6 24.0 63 63 A D T 3<5S- 0 0 97 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.1 0.440 111.6-110.8 -88.5 3.4 21.7 81.0 22.9 64 64 A G T <>5S+ 0 0 24 -3,-0.6 4,-2.7 -4,-0.3 5,-0.2 0.357 79.0 124.9 89.8 -4.8 24.8 81.9 20.9 65 65 A Y T 4>>S+ 0 0 0 -6,-1.1 5,-2.2 2,-0.2 4,-0.7 0.897 122.3 51.3 -79.4 -44.0 29.6 83.1 23.6 67 67 A T G >45S+ 0 0 59 -7,-0.3 3,-1.0 1,-0.2 -2,-0.2 0.888 105.3 56.9 -61.6 -39.2 29.7 81.2 20.3 68 68 A G G 3<5S+ 0 0 31 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.765 107.3 50.7 -63.6 -23.1 28.8 84.2 18.3 69 69 A M G <45S- 0 0 0 -3,-0.7 326,-0.3 -4,-0.4 -1,-0.3 0.613 117.4-111.9 -88.8 -16.9 31.9 85.9 19.9 70 70 A G T <<5 + 0 0 16 -3,-1.0 2,-0.3 -4,-0.7 -3,-0.2 0.605 59.9 158.7 93.6 12.3 34.2 83.1 19.0 71 71 A V < + 0 0 4 -5,-2.2 -1,-0.3 1,-0.1 -54,-0.1 -0.553 14.4 173.9 -71.4 131.4 34.8 82.0 22.6 72 72 A T + 0 0 24 -56,-1.6 59,-2.2 -2,-0.3 2,-0.3 0.280 60.8 35.9-122.3 8.0 36.0 78.4 22.8 73 73 A A E -ac 17 131A 0 -57,-1.2 -55,-2.3 57,-0.3 2,-0.4 -0.973 60.6-155.0-160.0 146.8 36.7 78.1 26.5 74 74 A I E -ac 18 132A 0 57,-2.0 59,-3.3 -2,-0.3 2,-0.5 -0.966 4.9-156.7-128.8 144.9 35.3 79.2 29.8 75 75 A W E -ac 19 133A 6 -57,-2.1 -55,-3.2 -2,-0.4 2,-0.3 -0.987 25.0-167.9-119.6 113.3 36.9 79.7 33.2 76 76 A I E -ac 20 134A 0 57,-2.6 59,-1.7 -2,-0.5 -55,-0.2 -0.726 28.4 -85.6-109.2 158.6 34.4 79.5 36.0 77 77 A S - 0 0 5 -57,-0.8 22,-0.1 -2,-0.3 -1,-0.1 -0.151 68.8 -73.9 -52.1 149.7 34.3 80.3 39.7 78 78 A Q - 0 0 0 20,-0.4 -1,-0.2 56,-0.1 58,-0.1 -0.228 45.3-151.9 -49.4 127.6 35.5 77.5 41.9 79 79 A P + 0 0 0 0, 0.0 30,-1.9 0, 0.0 -1,-0.1 0.620 56.0 106.8 -83.1 -17.1 32.7 74.9 41.9 80 80 A V E S-H 108 0C 0 28,-0.2 28,-0.3 1,-0.1 25,-0.2 -0.158 83.3 -79.8 -65.1 161.0 33.2 73.3 45.4 81 81 A E E -H 104 0C 16 23,-1.4 22,-3.4 26,-1.2 23,-1.7 -0.370 49.7-164.2 -62.8 128.8 31.0 73.9 48.4 82 82 A N E -H 102 0C 1 20,-0.3 20,-0.2 21,-0.2 60,-0.1 -0.704 29.9 -81.7-110.6 164.9 31.6 77.1 50.2 83 83 A I - 0 0 4 18,-2.1 13,-0.3 -2,-0.2 -1,-0.2 -0.172 27.5-142.1 -61.8 160.1 30.6 78.3 53.7 84 84 A Y + 0 0 113 11,-0.1 -1,-0.1 2,-0.1 68,-0.0 0.402 56.5 128.2-104.7 -0.7 27.1 79.7 54.1 85 85 A S - 0 0 24 1,-0.1 2,-0.7 10,-0.0 11,-0.3 -0.198 52.7-145.7 -60.2 145.4 28.1 82.5 56.5 86 86 A I - 0 0 67 9,-0.1 2,-0.4 66,-0.1 9,-0.2 -0.956 27.0-159.3-111.4 103.5 27.1 86.1 56.1 87 87 A I E -K 94 0D 8 7,-2.5 7,-2.4 -2,-0.7 2,-0.8 -0.758 12.7-137.9 -96.2 136.7 30.1 88.0 57.5 88 88 A N E +K 93 0D 100 -2,-0.4 2,-0.5 5,-0.2 5,-0.2 -0.787 26.0 176.0 -94.0 109.3 30.1 91.5 58.7 89 89 A Y E > S-K 92 0D 66 3,-3.5 3,-1.5 -2,-0.8 -2,-0.0 -0.954 71.7 -19.0-116.8 118.5 33.2 93.4 57.5 90 90 A S T 3 S- 0 0 127 -2,-0.5 -1,-0.2 1,-0.3 3,-0.1 0.862 129.9 -50.5 55.7 38.3 33.5 97.1 58.3 91 91 A G T 3 S+ 0 0 62 1,-0.2 2,-0.4 -3,-0.1 -1,-0.3 0.580 119.7 113.0 77.1 11.4 29.7 97.3 58.8 92 92 A V E < -K 89 0D 56 -3,-1.5 -3,-3.5 -45,-0.0 2,-0.2 -0.962 66.8-123.7-122.7 134.3 29.1 95.5 55.5 93 93 A N E -K 88 0D 55 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.517 29.7-170.4 -74.6 134.4 27.7 92.1 54.9 94 94 A N E -K 87 0D 15 -7,-2.4 -7,-2.5 -2,-0.2 2,-0.2 -0.962 5.6-172.8-128.9 142.8 29.8 89.7 52.8 95 95 A T - 0 0 2 -48,-2.1 3,-0.4 -2,-0.3 -9,-0.1 -0.780 40.5-105.3-127.3 172.4 29.1 86.3 51.3 96 96 A A S > S+ 0 0 2 -13,-0.3 3,-2.8 -11,-0.3 5,-0.3 0.077 70.5 132.0 -84.4 22.7 31.0 83.5 49.5 97 97 A Y T 3 + 0 0 3 -50,-0.3 -74,-0.5 1,-0.3 -1,-0.2 0.734 66.8 61.3 -45.9 -27.8 29.5 84.6 46.1 98 98 A H T 3 S- 0 0 17 -3,-0.4 -20,-0.4 -51,-0.1 -1,-0.3 0.577 104.8-128.6 -77.9 -15.5 33.1 84.5 44.6 99 99 A G S < S+ 0 0 0 -3,-2.8 -19,-0.1 -22,-0.1 -2,-0.1 0.437 77.8 111.8 79.9 4.4 33.5 80.8 45.3 100 100 A Y + 0 0 24 1,-0.2 2,-0.9 36,-0.1 40,-0.1 0.515 54.3 79.3 -85.6 -9.1 36.9 81.2 47.1 101 101 A W S S- 0 0 22 -5,-0.3 -18,-2.1 -18,-0.1 41,-0.2 -0.560 71.4-170.9-101.5 71.0 35.8 80.2 50.7 102 102 A A E +H 82 0C 0 -2,-0.9 -20,-0.3 39,-0.7 3,-0.1 -0.225 27.8 166.6 -65.0 146.6 35.7 76.5 50.4 103 103 A R E S+ 0 0 35 -22,-3.4 55,-3.2 1,-0.2 2,-0.3 0.543 77.0 20.9-125.7 -30.2 34.3 74.0 53.0 104 104 A D E > -Hi 81 158C 0 -23,-1.7 -23,-1.4 53,-0.2 3,-1.3 -0.854 53.5-166.9-150.0 109.1 34.1 70.8 51.0 105 105 A F E 3 S+ 0 0 0 53,-0.5 54,-0.1 -2,-0.3 -1,-0.1 0.479 89.4 58.7 -73.4 -2.6 36.1 70.0 47.9 106 106 A K E 3 S+ 0 0 42 52,-0.2 2,-0.3 2,-0.1 -1,-0.2 0.336 102.2 57.8-109.5 7.4 34.0 67.0 47.1 107 107 A K E < S- 0 0 64 -3,-1.3 -26,-1.2 -26,-0.1 2,-0.2 -0.824 80.1-112.9-128.4 168.4 30.7 68.7 46.8 108 108 A T E -H 80 0C 16 -28,-0.3 -28,-0.2 -2,-0.3 -27,-0.2 -0.596 31.2-102.6-100.4 165.0 29.3 71.6 44.8 109 109 A N >> - 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0 0 7 -3,-1.7 13,-3.0 -11,-0.3 14,-0.3 0.805 61.1 -73.2 56.8 32.4 35.8 78.5 61.7 155 155 A G T 3 S- 0 0 0 -12,-0.9 -1,-0.3 11,-0.2 -11,-0.1 0.703 78.4-175.2 57.0 20.6 37.5 77.5 58.4 156 156 A R < - 0 0 70 -3,-2.0 2,-0.5 10,-0.1 10,-0.2 -0.142 13.5-149.9 -51.6 138.7 36.0 74.0 58.9 157 157 A L E - J 0 165C 2 8,-2.8 7,-2.9 -3,-0.1 8,-1.2 -0.959 13.3-170.0-116.6 124.5 37.0 71.4 56.3 158 158 A Y E -iJ 104 163C 33 -55,-3.2 2,-0.5 -2,-0.5 -53,-0.5 -0.787 18.5-145.2-113.8 157.6 34.7 68.5 55.4 159 159 A D E > S- J 0 162C 48 3,-2.4 3,-2.0 -2,-0.3 -55,-0.1 -0.878 82.9 -40.2-122.3 93.8 35.2 65.4 53.3 160 160 A N T 3 S- 0 0 107 -2,-0.5 3,-0.1 1,-0.3 -1,-0.1 0.900 128.5 -36.7 52.3 43.5 32.0 64.6 51.4 161 161 A G T 3 S+ 0 0 38 1,-0.2 2,-0.7 -54,-0.0 -1,-0.3 0.167 116.8 116.7 96.6 -17.2 30.0 65.7 54.4 162 162 A T E < -J 159 0C 92 -3,-2.0 -3,-2.4 1,-0.0 -1,-0.2 -0.765 67.0-124.9 -92.9 117.4 32.5 64.2 57.0 163 163 A L E +J 158 0C 90 -2,-0.7 -5,-0.2 -5,-0.2 3,-0.1 -0.334 30.3 174.5 -60.8 125.6 34.1 66.8 59.3 164 164 A L E - 0 0 38 -7,-2.9 2,-0.3 1,-0.3 -6,-0.2 0.820 56.1 -62.8 -97.8 -42.0 37.9 66.7 59.3 165 165 A G E -J 157 0C 13 -8,-1.2 -8,-2.8 9,-0.0 -1,-0.3 -0.918 39.3-123.3 167.3 168.1 38.6 69.7 61.5 166 166 A G - 0 0 11 2,-0.4 8,-0.2 -2,-0.3 -11,-0.2 -0.715 37.6 -98.5-125.6 175.9 38.4 73.4 62.1 167 167 A Y S > S+ 0 0 15 -13,-3.0 3,-0.7 -2,-0.2 2,-0.4 0.791 105.2 71.8 -65.9 -32.3 40.9 76.3 62.7 168 168 A T T 3 S+ 0 0 31 -14,-0.3 -2,-0.4 1,-0.2 3,-0.1 -0.704 110.1 9.1 -87.6 136.3 40.2 76.2 66.5 169 169 A N T 3 S+ 0 0 139 -2,-0.4 2,-2.3 1,-0.2 3,-0.3 0.882 78.3 173.3 63.6 37.5 41.6 73.2 68.3 170 170 A D X + 0 0 17 -3,-0.7 3,-0.8 1,-0.2 -1,-0.2 -0.437 12.2 154.9 -79.0 68.9 43.6 72.2 65.3 171 171 A T T 3 S+ 0 0 117 -2,-2.3 -1,-0.2 1,-0.3 -2,-0.1 0.834 70.6 53.5 -67.1 -32.5 45.6 69.4 67.0 172 172 A Q T 3 S- 0 0 92 -3,-0.3 -1,-0.3 32,-0.0 -2,-0.1 0.607 108.6-126.3 -78.1 -9.0 46.2 67.5 63.8 173 173 A N < + 0 0 87 -3,-0.8 -2,-0.1 1,-0.1 31,-0.1 0.974 52.1 157.0 65.4 53.5 47.6 70.6 62.2 174 174 A L + 0 0 0 -8,-0.2 27,-2.7 26,-0.1 2,-0.2 0.751 67.7 36.9 -78.3 -22.6 45.4 70.7 59.2 175 175 A F B S-M 200 0F 1 25,-0.3 2,-0.3 -9,-0.2 25,-0.2 -0.743 87.9-102.4-123.7 171.4 46.1 74.4 59.0 176 176 A H - 0 0 14 23,-2.3 23,-0.4 -2,-0.2 3,-0.1 -0.727 20.0-166.3 -94.2 143.6 48.9 76.9 59.5 177 177 A H + 0 0 73 -2,-0.3 3,-0.1 1,-0.1 15,-0.1 -0.400 51.2 113.0-126.9 56.2 49.0 79.0 62.7 178 178 A N S S- 0 0 53 1,-0.4 -1,-0.1 13,-0.3 2,-0.1 0.027 76.5-112.8-115.6 25.1 51.5 81.7 61.9 179 179 A G - 0 0 43 -3,-0.1 14,-2.3 13,-0.1 -1,-0.4 -0.387 57.6 -36.8 77.8-161.2 49.4 84.8 61.7 180 180 A G B -n 193 0G 45 12,-0.2 14,-0.2 -3,-0.1 16,-0.1 -0.735 60.2-109.3-103.3 150.2 48.9 86.7 58.4 181 181 A T - 0 0 19 12,-2.9 14,-0.2 -2,-0.3 8,-0.1 -0.379 17.4-168.3 -74.1 155.0 51.3 87.3 55.5 182 182 A D - 0 0 101 3,-0.1 -1,-0.1 -2,-0.1 7,-0.1 0.231 40.0-124.1-122.1 7.1 52.7 90.7 54.9 183 183 A F S S+ 0 0 126 2,-0.2 3,-0.1 1,-0.1 -2,-0.1 0.639 71.6 132.2 57.7 18.3 54.1 89.7 51.5 184 184 A S S S+ 0 0 75 1,-0.1 2,-0.3 2,-0.0 -1,-0.1 0.808 75.1 8.8 -68.0 -28.0 57.6 90.8 52.6 185 185 A T S > S- 0 0 75 1,-0.1 4,-1.9 0, 0.0 -2,-0.2 -0.963 73.7-112.9-147.5 163.6 59.0 87.5 51.4 186 186 A T H > S+ 0 0 33 -2,-0.3 4,-0.8 2,-0.2 5,-0.1 0.939 118.7 48.7 -62.5 -48.5 58.1 84.5 49.4 187 187 A E H >> S+ 0 0 13 1,-0.2 4,-2.3 2,-0.2 3,-1.2 0.926 109.3 55.0 -56.0 -44.6 58.4 82.2 52.4 188 188 A N H 3> S+ 0 0 16 1,-0.3 4,-0.7 2,-0.2 -1,-0.2 0.875 106.4 50.0 -56.5 -43.6 56.3 84.6 54.3 189 189 A G H 3< S+ 0 0 3 -4,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.602 113.8 47.2 -74.7 -10.6 53.5 84.5 51.8 190 190 A I H << S+ 0 0 1 -3,-1.2 -2,-0.2 -4,-0.8 -1,-0.2 0.866 115.1 37.6 -96.0 -45.6 53.5 80.7 51.7 191 191 A Y H < S+ 0 0 2 -4,-2.3 2,-0.3 -5,-0.1 -13,-0.3 0.385 110.8 66.9 -90.5 3.6 53.5 79.7 55.4 192 192 A K S < S- 0 0 53 -4,-0.7 -12,-0.2 -5,-0.2 2,-0.1 -0.808 89.5 -89.1-121.2 163.2 51.2 82.5 56.6 193 193 A N B -n 180 0G 12 -14,-2.3 -12,-2.9 -2,-0.3 2,-0.5 -0.383 25.4-129.1 -74.6 148.4 47.5 83.3 55.9 194 194 A L S > S- 0 0 18 3,-0.4 3,-2.5 -14,-0.2 -1,-0.1 -0.846 79.6 -40.0 -91.4 124.7 46.0 85.4 53.1 195 195 A Y T 3 S- 0 0 199 -2,-0.5 -14,-0.1 1,-0.3 -2,-0.1 -0.338 120.0 -36.8 56.1-127.6 43.7 87.9 54.8 196 196 A D T 3 S+ 0 0 45 -16,-0.1 -52,-2.6 2,-0.1 2,-0.3 0.053 101.9 133.0-113.4 19.9 42.0 86.0 57.6 197 197 A L E < -L 143 0E 13 -3,-2.5 2,-0.7 -54,-0.2 -3,-0.4 -0.579 65.8-110.2 -79.4 133.2 41.7 82.8 55.6 198 198 A A E - 0 0 0 -56,-2.2 -57,-1.9 -2,-0.3 2,-0.3 -0.466 36.0-136.1 -65.6 106.1 42.6 79.5 57.2 199 199 A D E -L 140 0E 4 -2,-0.7 -23,-2.3 -23,-0.4 -59,-0.3 -0.486 14.2-127.1 -69.4 126.5 45.8 78.4 55.5 200 200 A L B -M 175 0F 1 -61,-2.2 2,-0.9 -2,-0.3 -25,-0.3 -0.507 11.1-138.6 -77.0 138.8 46.0 74.7 54.5 201 201 A N > - 0 0 15 -27,-2.7 3,-1.7 -2,-0.2 6,-0.3 -0.839 15.9-173.0-100.0 97.9 49.0 72.7 55.6 202 202 A H T 3 S+ 0 0 5 -2,-0.9 -1,-0.1 1,-0.3 6,-0.1 0.596 79.7 69.7 -68.5 -10.8 50.0 70.5 52.7 203 203 A N T 3 S+ 0 0 27 474,-0.1 2,-0.6 4,-0.1 -1,-0.3 0.639 77.0 98.1 -81.1 -11.8 52.6 68.7 54.8 204 204 A N S <> S- 0 0 22 -3,-1.7 4,-2.3 1,-0.2 3,-0.3 -0.676 75.0-142.3 -78.2 120.2 49.7 67.2 56.7 205 205 A S H > S+ 0 0 51 -2,-0.6 4,-2.5 1,-0.2 5,-0.3 0.847 98.5 53.2 -49.8 -45.1 49.1 63.7 55.2 206 206 A T H > S+ 0 0 65 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.930 111.1 46.6 -58.5 -46.4 45.4 63.9 55.5 207 207 A V H > S+ 0 0 1 -3,-0.3 4,-2.5 -6,-0.3 5,-0.3 0.904 112.1 51.2 -61.5 -45.2 45.3 67.2 53.6 208 208 A D H X S+ 0 0 4 -4,-2.3 4,-1.8 -7,-0.2 -2,-0.2 0.953 115.2 39.8 -57.1 -56.2 47.7 65.9 50.9 209 209 A V H X S+ 0 0 55 -4,-2.5 4,-2.6 2,-0.2 -2,-0.2 0.914 115.9 51.9 -61.5 -46.4 45.7 62.8 50.1 210 210 A Y H X S+ 0 0 8 -4,-2.4 4,-2.7 -5,-0.3 -2,-0.2 0.931 110.1 46.7 -56.3 -53.0 42.3 64.5 50.4 211 211 A L H X S+ 0 0 1 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.860 113.3 50.0 -59.4 -40.5 43.1 67.3 48.0 212 212 A K H X S+ 0 0 17 -4,-1.8 4,-1.3 -5,-0.3 -1,-0.2 0.891 111.6 48.3 -67.3 -39.6 44.6 64.8 45.6 213 213 A D H X S+ 0 0 77 -4,-2.6 4,-1.1 2,-0.2 -2,-0.2 0.892 109.5 54.8 -66.4 -40.3 41.5 62.7 45.8 214 214 A A H >X S+ 0 0 0 -4,-2.7 4,-1.4 1,-0.2 3,-1.0 0.946 104.7 49.7 -60.6 -52.7 39.3 65.7 45.4 215 215 A I H 3X S+ 0 0 0 -4,-2.2 4,-2.5 1,-0.3 -1,-0.2 0.878 104.9 61.3 -55.5 -35.8 40.8 66.9 42.1 216 216 A K H 3X S+ 0 0 59 -4,-1.3 4,-2.4 1,-0.2 -1,-0.3 0.853 99.8 55.3 -57.1 -37.3 40.4 63.4 40.8 217 217 A M H S+ 0 0 0 -4,-1.4 5,-1.5 2,-0.2 4,-0.3 0.870 111.2 53.1 -66.4 -36.7 36.5 66.8 39.1 219 219 A L H ><5S+ 0 0 8 -4,-2.5 3,-1.6 1,-0.2 -1,-0.2 0.917 107.4 52.6 -63.5 -41.0 38.8 65.2 36.5 220 220 A D H 3<5S+ 0 0 88 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.769 100.9 61.9 -64.3 -27.7 36.3 62.3 36.5 221 221 A L T 3<5S- 0 0 32 -4,-1.1 -1,-0.3 -3,-0.2 -2,-0.2 0.509 123.6-102.1 -77.3 -6.5 33.5 64.8 35.9 222 222 A G T < 5 + 0 0 19 -3,-1.6 -90,-0.2 -4,-0.3 -3,-0.2 0.619 57.1 167.5 100.0 13.5 35.1 65.8 32.6 223 223 A I < - 0 0 1 -5,-1.5 -90,-0.2 1,-0.1 -1,-0.2 -0.159 24.0-156.4 -58.4 157.7 36.9 69.1 33.2 224 224 A D + 0 0 1 -92,-2.6 29,-0.9 1,-0.3 2,-0.3 0.513 66.2 0.1-112.5 -9.8 39.3 70.3 30.5 225 225 A G E -de 133 253A 0 -93,-1.0 -91,-1.9 27,-0.2 2,-0.4 -0.987 58.0-131.3-169.6 166.8 41.6 72.6 32.5 226 226 A I E -de 134 254A 0 27,-2.5 29,-2.5 -2,-0.3 2,-0.7 -0.995 2.4-155.4-137.6 135.1 42.4 74.1 35.9 227 227 A R E -de 135 255A 2 -93,-2.5 -91,-2.3 -2,-0.4 2,-0.6 -0.920 24.3-148.5-106.0 104.6 43.1 77.6 37.1 228 228 A M E > -de 136 256A 0 27,-2.6 29,-2.6 -2,-0.7 3,-0.6 -0.662 12.8-132.2 -81.3 120.2 45.2 77.3 40.3 229 229 A N T 3 S- 0 0 14 -93,-2.3 4,-0.1 -2,-0.6 -1,-0.0 -0.440 72.2 -13.5 -74.0 143.7 44.6 80.1 42.8 230 230 A A T > + 0 0 3 1,-0.2 3,-2.2 -2,-0.1 -1,-0.2 0.790 65.9 174.2 33.5 59.3 47.5 81.9 44.5 231 231 A V G X S+ 0 0 0 26,-0.9 3,-1.0 -3,-0.6 27,-0.2 0.708 75.2 67.1 -64.6 -18.4 50.3 79.5 43.5 232 232 A K G 3 S+ 0 0 39 25,-0.9 -1,-0.3 1,-0.2 -2,-0.1 0.506 98.2 55.7 -77.4 -4.7 52.7 81.9 45.0 233 233 A H G < S+ 0 0 18 -3,-2.2 -1,-0.2 -4,-0.1 -2,-0.2 0.200 96.4 69.3-115.7 16.4 51.2 81.0 48.3 234 234 A M S < S- 0 0 1 -3,-1.0 -43,-0.1 -43,-0.0 -95,-0.1 -0.956 97.0 -85.4-130.8 149.2 51.6 77.3 48.4 235 235 A P > - 0 0 6 0, 0.0 4,-2.1 0, 0.0 5,-0.2 -0.309 34.0-140.7 -57.3 129.9 54.7 75.2 48.7 236 236 A F H > S+ 0 0 31 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.899 99.4 51.5 -60.1 -43.5 56.3 74.8 45.3 237 237 A G H > S+ 0 0 9 402,-0.6 4,-2.0 1,-0.2 -1,-0.2 0.901 109.1 51.1 -62.1 -41.2 57.3 71.2 45.9 238 238 A W H > S+ 0 0 1 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.939 108.8 50.8 -61.5 -45.3 53.8 70.2 47.0 239 239 A Q H X S+ 0 0 0 -4,-2.1 4,-2.7 1,-0.2 -1,-0.2 0.877 106.6 55.1 -60.0 -37.7 52.3 71.8 43.9 240 240 A K H X S+ 0 0 32 -4,-2.1 4,-1.9 1,-0.2 -1,-0.2 0.911 108.2 48.2 -62.4 -40.4 54.7 69.8 41.8 241 241 A S H X S+ 0 0 0 -4,-2.0 4,-2.0 2,-0.2 -1,-0.2 0.846 110.0 53.6 -67.7 -31.1 53.5 66.6 43.4 242 242 A F H X S+ 0 0 0 -4,-1.9 4,-2.3 2,-0.2 -2,-0.2 0.924 108.5 48.1 -67.3 -45.6 49.9 67.8 42.8 243 243 A M H X S+ 0 0 1 -4,-2.7 4,-3.4 33,-0.2 -2,-0.2 0.862 110.2 52.9 -63.3 -36.2 50.6 68.3 39.1 244 244 A A H X S+ 0 0 1 -4,-1.9 4,-2.9 2,-0.2 -1,-0.2 0.911 107.1 51.9 -65.4 -41.5 52.2 64.9 39.0 245 245 A A H < S+ 0 0 22 -4,-2.0 5,-0.2 2,-0.2 -2,-0.2 0.948 115.0 42.3 -58.5 -47.8 49.1 63.4 40.5 246 246 A V H >X S+ 0 0 0 -4,-2.3 4,-1.6 1,-0.2 3,-1.4 0.949 117.0 46.4 -62.8 -51.9 47.0 65.0 37.9 247 247 A N H 3< S+ 0 0 3 -4,-3.4 -2,-0.2 1,-0.3 -1,-0.2 0.817 109.4 53.3 -62.9 -34.7 49.3 64.3 35.0 248 248 A N T 3< S+ 0 0 29 -4,-2.9 -1,-0.3 -5,-0.2 -2,-0.2 0.403 122.9 29.8 -83.1 3.4 49.8 60.6 35.9 249 249 A Y T <4 S- 0 0 100 -3,-1.4 -2,-0.2 -4,-0.2 -3,-0.2 0.620 140.0 -16.4-118.9 -76.4 46.1 60.1 36.0 250 250 A K S < S- 0 0 85 -4,-1.6 -2,-0.2 -5,-0.2 2,-0.2 -0.810 71.2-144.9-140.5 91.1 44.2 62.4 33.6 251 251 A P + 0 0 21 0, 0.0 2,-0.3 0, 0.0 -4,-0.1 -0.386 23.5 174.1 -64.4 131.3 46.3 65.3 32.4 252 252 A V - 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