==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-JAN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 29-DEC-11 3VAQ . COMPND 2 MOLECULE: PUTATIVE ADENOSINE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SCHISTOSOMA MANSONI; . AUTHOR L.ROMANELLO,F.R.BACHEGA,R.C.GARATT,R.DEMARCO,H.M.PEREIRA . 688 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28508.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 506 73.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 86 12.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 51 7.4 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 . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.6 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 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 85 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 204 29.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 1.5 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 2 3 3 0 4 0 2 3 1 4 0 0 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 4 4 4 4 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 . 0 0 2 1 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 0 ANTIPARALLEL BRIDGES PER LADDER . 2 0 0 2 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 3 A D 0 0 190 0, 0.0 2,-0.2 0, 0.0 311,-0.0 0.000 360.0 360.0 360.0 58.3 -6.0 -37.3 2.2 2 4 A L - 0 0 17 1,-0.1 3,-0.1 73,-0.1 2,-0.0 -0.532 360.0-116.0 -83.2 147.3 -6.2 -33.5 2.2 3 5 A S > - 0 0 67 -2,-0.2 3,-1.1 1,-0.1 2,-0.1 -0.310 43.8 -82.2 -74.4 163.8 -7.6 -31.6 -0.8 4 6 A E T 3 S+ 0 0 99 1,-0.2 76,-0.3 2,-0.1 -1,-0.1 -0.438 115.9 20.5 -69.9 139.5 -5.5 -29.2 -2.8 5 7 A G T 3 S+ 0 0 0 74,-2.0 -1,-0.2 -2,-0.1 76,-0.2 0.720 79.8 138.7 74.5 22.0 -5.0 -25.8 -1.4 6 8 A Y < + 0 0 56 -3,-1.1 154,-2.4 74,-0.6 155,-2.2 0.847 65.9 48.3 -65.4 -35.9 -5.9 -27.1 2.1 7 9 A V E S-ab 81 161A 0 73,-2.1 75,-2.7 152,-0.2 2,-0.4 -0.938 73.6-167.8-112.1 122.3 -3.1 -25.0 3.6 8 10 A F E -ab 82 162A 0 153,-3.0 155,-2.0 -2,-0.5 2,-0.4 -0.908 4.5-175.0-112.2 136.8 -2.7 -21.3 2.7 9 11 A G E -ab 83 163A 0 73,-2.3 75,-2.3 -2,-0.4 2,-0.4 -0.977 8.7-176.6-130.7 143.2 0.2 -19.1 3.5 10 12 A M E +a 84 0A 0 153,-1.0 155,-0.3 -2,-0.4 2,-0.2 -0.989 31.1 109.3-137.5 128.9 1.0 -15.4 3.1 11 13 A G - 0 0 0 73,-1.7 75,-0.5 -2,-0.4 153,-0.0 -0.846 65.1 -50.6-166.4-158.4 4.3 -13.8 3.9 12 14 A N - 0 0 9 -2,-0.2 2,-0.6 73,-0.2 53,-0.2 -0.870 41.4-148.8-106.6 102.6 7.5 -12.1 2.9 13 15 A P + 0 0 0 0, 0.0 106,-0.5 0, 0.0 2,-0.3 -0.603 32.7 171.6 -71.0 114.6 9.5 -14.1 0.3 14 16 A L E -I 61 0B 13 -2,-0.6 47,-3.8 47,-0.5 2,-0.6 -0.813 34.9-125.1-126.7 162.2 13.2 -13.3 1.1 15 17 A L E -Ij 60 120B 6 104,-1.4 106,-3.1 -2,-0.3 2,-0.4 -0.944 24.1-142.2-108.8 120.6 16.7 -14.4 0.1 16 18 A D E -Ij 59 121B 5 43,-2.8 43,-2.0 -2,-0.6 2,-0.7 -0.678 9.2-164.3 -82.1 129.4 19.0 -15.5 2.8 17 19 A I E -Ij 58 122B 5 104,-3.4 106,-1.7 -2,-0.4 2,-0.4 -0.833 13.7-164.2-113.3 90.8 22.6 -14.4 2.5 18 20 A I E +Ij 57 123B 16 39,-2.6 39,-2.1 -2,-0.7 2,-0.4 -0.639 14.7 169.6 -85.8 125.3 24.5 -16.6 4.9 19 21 A V E - j 0 124B 2 104,-2.7 106,-3.3 -2,-0.4 2,-1.1 -0.990 42.7-119.1-138.7 138.8 28.0 -15.6 5.8 20 22 A D E - j 0 125B 124 -2,-0.4 2,-0.2 34,-0.3 106,-0.2 -0.691 47.5-154.2 -71.9 101.8 30.7 -16.5 8.3 21 23 A A - 0 0 13 104,-1.6 29,-0.0 -2,-1.1 2,-0.0 -0.562 8.6-122.6 -89.4 144.4 30.9 -13.1 10.0 22 24 A D > - 0 0 75 -2,-0.2 3,-0.6 1,-0.1 4,-0.4 -0.250 31.3-106.8 -72.7 169.6 33.9 -11.6 11.8 23 25 A D T >> S+ 0 0 93 1,-0.2 3,-0.9 2,-0.2 4,-0.7 0.805 113.6 62.1 -72.6 -30.4 33.5 -10.4 15.4 24 26 A F H 3> S+ 0 0 76 1,-0.2 4,-3.1 2,-0.2 3,-0.4 0.757 88.3 73.3 -68.0 -24.2 33.6 -6.7 14.7 25 27 A M H <> S+ 0 0 2 -3,-0.6 4,-1.8 1,-0.2 -1,-0.2 0.826 94.5 51.9 -59.1 -34.1 30.4 -7.0 12.6 26 28 A Y H <4>S+ 0 0 10 -3,-0.9 5,-2.4 -4,-0.4 -1,-0.2 0.806 115.2 39.9 -77.0 -30.5 28.3 -7.4 15.8 27 29 A R H <5S+ 0 0 187 -4,-0.7 3,-0.5 -3,-0.4 -2,-0.2 0.877 114.0 55.1 -79.6 -41.9 29.7 -4.4 17.5 28 30 A K H <5S+ 0 0 114 -4,-3.1 -2,-0.2 1,-0.2 -3,-0.2 0.879 121.8 26.9 -59.5 -43.2 29.7 -2.3 14.3 29 31 A Y T <5S- 0 0 4 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.328 107.6-120.1-104.2 5.9 26.0 -2.8 13.5 30 32 A N T 5 + 0 0 110 -3,-0.5 2,-0.3 1,-0.2 -3,-0.2 0.956 51.2 171.4 53.6 59.5 25.0 -3.4 17.2 31 33 A L < - 0 0 12 -5,-2.4 2,-0.3 -6,-0.1 -1,-0.2 -0.729 20.6-148.6-104.5 150.1 23.6 -6.9 16.6 32 34 A K > - 0 0 124 -2,-0.3 3,-1.1 100,-0.1 100,-0.2 -0.737 29.7 -86.0-115.2 163.7 22.5 -9.4 19.2 33 35 A K T 3 S- 0 0 133 -2,-0.3 98,-0.2 1,-0.2 3,-0.1 -0.428 105.6 -4.5 -71.8 137.7 22.5 -13.2 19.4 34 36 A D T 3 S+ 0 0 99 96,-2.5 -1,-0.2 1,-0.2 2,-0.2 0.707 107.8 126.2 54.9 24.3 19.6 -15.1 17.9 35 37 A N E < -k 131 0B 42 -3,-1.1 97,-2.0 95,-0.6 2,-0.4 -0.706 47.9-151.7-111.3 160.6 17.9 -11.8 17.1 36 38 A I E -k 132 0B 10 -2,-0.2 2,-0.3 95,-0.2 162,-0.3 -0.997 12.2-177.7-131.8 137.7 16.5 -10.2 14.0 37 39 A V E -k 133 0B 41 95,-2.0 97,-2.8 -2,-0.4 2,-0.3 -0.975 29.5-115.7-131.0 148.6 16.2 -6.5 13.1 38 40 A L E -k 134 0B 50 -2,-0.3 97,-0.2 95,-0.2 2,-0.2 -0.658 47.2 -98.0 -79.6 138.0 14.8 -4.7 10.2 39 41 A A - 0 0 21 95,-3.6 2,-0.2 -2,-0.3 97,-0.1 -0.357 43.2-174.8 -62.7 123.7 17.4 -2.7 8.2 40 42 A E >> - 0 0 112 -2,-0.2 3,-1.5 95,-0.0 4,-0.7 -0.505 46.7 -88.1-102.3-178.3 17.7 1.0 9.1 41 43 A E G >4 S+ 0 0 161 1,-0.3 3,-0.6 2,-0.2 4,-0.3 0.840 127.8 56.5 -62.4 -32.8 19.9 3.5 7.3 42 44 A K G 34 S+ 0 0 124 1,-0.2 -1,-0.3 2,-0.1 3,-0.2 0.611 107.3 50.2 -74.7 -11.5 22.8 2.7 9.6 43 45 A H G X4 S+ 0 0 8 -3,-1.5 3,-2.3 1,-0.1 4,-0.3 0.608 82.6 94.1 -96.7 -15.3 22.6 -1.0 8.7 44 46 A M T XX S+ 0 0 50 -4,-0.7 3,-0.9 -3,-0.6 4,-0.5 0.720 74.9 62.0 -58.2 -28.3 22.6 -0.5 4.9 45 47 A T H 3> S+ 0 0 83 -4,-0.3 4,-1.6 1,-0.2 -1,-0.3 0.633 84.9 80.4 -72.3 -12.4 26.4 -0.9 4.4 46 48 A I H <> S+ 0 0 0 -3,-2.3 4,-1.7 1,-0.2 -1,-0.2 0.806 86.6 55.5 -66.6 -29.8 26.2 -4.5 5.7 47 49 A Y H <> S+ 0 0 8 -3,-0.9 4,-0.6 -4,-0.3 -1,-0.2 0.889 111.6 41.3 -73.8 -39.2 25.0 -6.0 2.4 48 50 A D H < S+ 0 0 112 -4,-0.5 4,-0.3 1,-0.2 -1,-0.2 0.773 113.1 57.4 -75.4 -26.3 27.8 -4.6 0.3 49 51 A E H >< S+ 0 0 25 -4,-1.6 3,-0.8 1,-0.2 -2,-0.2 0.856 104.0 49.2 -74.0 -36.8 30.3 -5.5 3.1 50 52 A I H >< S+ 0 0 2 -4,-1.7 3,-1.0 1,-0.2 -1,-0.2 0.640 97.3 69.6 -80.2 -13.9 29.4 -9.2 3.2 51 53 A Q T 3< S+ 0 0 86 -4,-0.6 -1,-0.2 1,-0.2 -2,-0.2 0.643 90.5 63.5 -74.3 -14.5 29.7 -9.5 -0.6 52 54 A K T < S+ 0 0 163 -3,-0.8 2,-0.4 -4,-0.3 -1,-0.2 0.573 88.6 91.5 -81.9 -10.7 33.5 -9.1 -0.0 53 55 A K S < S- 0 0 49 -3,-1.0 3,-0.3 -4,-0.1 -32,-0.0 -0.696 74.6-131.0 -92.1 136.7 33.5 -12.3 1.9 54 56 A K S S+ 0 0 66 -2,-0.4 -34,-0.3 1,-0.2 -1,-0.1 -0.270 82.2 39.1 -77.1 168.2 34.2 -15.6 0.3 55 57 A K S S+ 0 0 84 1,-0.2 -35,-0.2 -36,-0.1 2,-0.2 0.889 75.2 176.6 58.2 45.7 32.1 -18.8 0.7 56 58 A L - 0 0 23 -3,-0.3 2,-0.6 378,-0.2 -37,-0.2 -0.562 19.8-146.1 -77.4 143.9 28.7 -17.0 0.6 57 59 A N E -I 18 0B 54 -39,-2.1 -39,-2.6 -2,-0.2 2,-0.6 -0.941 9.7-166.0-116.9 113.6 25.6 -19.2 0.8 58 60 A Y E +I 17 0B 26 -2,-0.6 2,-0.3 -41,-0.2 -41,-0.2 -0.864 22.0 155.6 -98.2 122.4 22.5 -18.0 -1.1 59 61 A I E -I 16 0B 13 -43,-2.0 -43,-2.8 -2,-0.6 278,-0.1 -0.998 46.7 -94.3-149.4 143.3 19.3 -19.8 -0.1 60 62 A A E +I 15 0B 0 -2,-0.3 276,-0.3 -45,-0.2 -45,-0.2 -0.268 51.1 171.0 -58.3 136.5 15.5 -19.0 -0.3 61 63 A G E +I 14 0B 0 -47,-3.8 -47,-0.5 274,-0.1 -1,-0.1 -0.367 23.2 130.3-128.6-153.7 14.1 -17.6 3.0 62 64 A G > - 0 0 5 -49,-0.2 4,-2.8 -2,-0.1 5,-0.2 0.478 52.0-122.8 97.2 116.8 11.1 -16.0 4.5 63 65 A A H > S+ 0 0 16 1,-0.2 4,-1.8 2,-0.2 5,-0.1 0.919 110.6 40.2 -56.9 -52.0 9.6 -17.3 7.7 64 66 A T H > S+ 0 0 2 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.899 115.6 52.2 -65.4 -41.4 6.1 -18.0 6.4 65 67 A L H > S+ 0 0 0 -53,-0.2 4,-2.2 1,-0.2 5,-0.2 0.887 107.4 52.8 -63.3 -40.5 7.5 -19.4 3.1 66 68 A N H X S+ 0 0 3 -4,-2.8 4,-1.3 2,-0.2 -1,-0.2 0.925 113.6 42.6 -58.9 -47.6 9.8 -21.8 5.0 67 69 A T H X S+ 0 0 0 -4,-1.8 4,-2.1 -5,-0.2 3,-0.2 0.952 115.4 47.2 -65.5 -52.3 7.0 -23.2 7.1 68 70 A V H X S+ 0 0 0 -4,-2.6 4,-2.1 1,-0.2 -2,-0.2 0.881 113.5 47.4 -60.9 -41.2 4.4 -23.5 4.4 69 71 A K H X S+ 0 0 5 -4,-2.2 4,-1.7 -5,-0.2 -1,-0.2 0.765 110.9 51.5 -76.6 -23.6 6.8 -25.2 1.9 70 72 A M H X S+ 0 0 0 -4,-1.3 4,-2.8 -3,-0.2 -1,-0.2 0.835 107.3 53.4 -78.1 -33.6 8.1 -27.7 4.5 71 73 A I H X S+ 0 0 0 -4,-2.1 4,-2.8 2,-0.2 5,-0.2 0.963 111.6 45.6 -57.9 -51.8 4.5 -28.6 5.3 72 74 A Q H X S+ 0 0 3 -4,-2.1 4,-1.6 1,-0.2 -2,-0.2 0.891 112.7 51.7 -55.7 -42.7 4.0 -29.3 1.6 73 75 A W H < S+ 0 0 19 -4,-1.7 -1,-0.2 2,-0.2 -2,-0.2 0.891 112.4 45.4 -62.8 -42.5 7.3 -31.2 1.6 74 76 A I H < S+ 0 0 9 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.943 110.9 50.6 -67.7 -50.0 6.2 -33.3 4.5 75 77 A I H < S- 0 0 22 -4,-2.8 -1,-0.2 -5,-0.2 -2,-0.2 0.798 88.0-156.6 -60.3 -31.0 2.7 -34.1 3.3 76 78 A Q < + 0 0 115 -4,-1.6 -1,-0.1 -5,-0.2 -3,-0.1 0.396 52.2 122.2 67.9 -3.1 4.2 -35.2 -0.1 77 79 A K > - 0 0 74 -5,-0.2 3,-1.2 1,-0.0 4,-0.3 -0.836 67.7-117.8 -93.5 119.0 0.9 -34.5 -1.8 78 80 A P T 3 S+ 0 0 49 0, 0.0 27,-0.1 0, 0.0 26,-0.1 -0.184 87.8 8.2 -56.8 140.0 1.3 -32.0 -4.6 79 81 A F T 3 S+ 0 0 83 25,-2.5 -74,-2.0 24,-0.1 -73,-0.1 0.605 84.4 124.1 68.8 15.9 -0.5 -28.6 -4.5 80 82 A V < + 0 0 0 -3,-1.2 -73,-2.1 -76,-0.3 -74,-0.6 0.899 69.1 53.4 -69.4 -40.1 -1.8 -29.1 -0.9 81 83 A C E -a 7 0A 0 23,-0.3 25,-1.6 -4,-0.3 2,-0.3 -0.691 68.3-162.6 -99.9 149.8 -0.2 -25.9 0.2 82 84 A S E -ac 8 106A 0 -75,-2.7 -73,-2.3 -2,-0.3 2,-0.4 -0.964 4.2-166.6-127.9 146.8 -0.6 -22.4 -1.3 83 85 A Y E -ac 9 107A 0 23,-2.3 25,-1.9 -2,-0.3 2,-0.4 -0.995 6.8-170.8-139.4 134.2 1.6 -19.3 -0.9 84 86 A V E +a 10 0A 0 -75,-2.3 -73,-1.7 -2,-0.4 2,-0.3 -0.987 26.1 136.6-123.6 125.7 1.2 -15.6 -1.7 85 87 A G - 0 0 0 -2,-0.4 25,-3.2 -75,-0.2 2,-0.5 -0.934 47.3-105.8-153.5 175.5 4.0 -13.1 -1.4 86 88 A C E +m 110 0C 0 -75,-0.5 2,-0.2 -2,-0.3 25,-0.2 -0.948 36.3 169.9-117.6 119.7 5.6 -10.2 -3.2 87 89 A I E -m 111 0C 7 23,-2.2 25,-2.5 -2,-0.5 2,-0.2 -0.704 31.1-107.7-115.3 171.2 9.0 -10.5 -5.0 88 90 A G - 0 0 2 -2,-0.2 2,-1.4 23,-0.2 29,-0.2 -0.502 34.5-102.1 -93.6 167.5 10.9 -8.2 -7.4 89 91 A A S S+ 0 0 37 27,-0.5 312,-0.3 23,-0.4 2,-0.2 -0.311 87.7 104.0 -84.4 53.0 11.4 -8.6 -11.1 90 92 A D S > S- 0 0 11 -2,-1.4 4,-1.6 310,-0.1 5,-0.1 -0.666 89.0 -96.7-124.8-179.4 14.9 -9.9 -10.6 91 93 A I H > S+ 0 0 7 -2,-0.2 4,-2.1 1,-0.2 5,-0.1 0.799 120.2 59.9 -71.2 -28.2 16.8 -13.2 -10.7 92 94 A Q H > S+ 0 0 55 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.932 106.8 46.0 -62.9 -46.4 16.5 -13.5 -6.9 93 95 A G H > S+ 0 0 0 1,-0.2 4,-2.2 2,-0.2 -2,-0.2 0.864 112.4 50.1 -64.6 -38.1 12.7 -13.5 -7.2 94 96 A K H X S+ 0 0 52 -4,-1.6 4,-2.7 2,-0.2 -1,-0.2 0.847 108.1 53.8 -71.1 -33.8 12.7 -15.9 -10.1 95 97 A Y H X S+ 0 0 2 -4,-2.1 4,-1.9 2,-0.2 -2,-0.2 0.927 110.8 45.7 -62.4 -46.2 15.0 -18.3 -8.1 96 98 A I H X S+ 0 0 0 -4,-2.1 4,-1.6 2,-0.2 -2,-0.2 0.890 112.3 52.7 -63.0 -40.1 12.5 -18.2 -5.2 97 99 A K H X S+ 0 0 69 -4,-2.2 4,-1.8 1,-0.2 -2,-0.2 0.937 111.7 43.8 -60.0 -49.9 9.6 -18.7 -7.6 98 100 A N H X S+ 0 0 34 -4,-2.7 4,-1.5 1,-0.2 -1,-0.2 0.796 108.2 59.7 -68.0 -29.6 11.3 -21.8 -9.2 99 101 A D H < S+ 0 0 26 -4,-1.9 4,-0.5 1,-0.2 -1,-0.2 0.877 107.3 46.6 -64.8 -38.2 12.2 -23.1 -5.8 100 102 A C H ><>S+ 0 0 0 -4,-1.6 5,-2.1 -3,-0.2 3,-1.0 0.887 109.6 52.7 -70.5 -41.2 8.5 -23.2 -4.8 101 103 A S H ><5S+ 0 0 55 -4,-1.8 3,-1.2 1,-0.2 -1,-0.2 0.802 102.5 59.9 -65.5 -29.7 7.5 -24.8 -8.1 102 104 A A T 3<5S+ 0 0 46 -4,-1.5 -1,-0.2 1,-0.3 -2,-0.2 0.703 104.5 50.2 -71.5 -19.8 10.0 -27.6 -7.5 103 105 A L T < 5S- 0 0 35 -3,-1.0 -1,-0.3 -4,-0.5 -2,-0.2 0.232 117.9-111.0-100.8 11.5 8.3 -28.5 -4.3 104 106 A D T < 5 + 0 0 71 -3,-1.2 -25,-2.5 1,-0.2 2,-0.6 0.855 65.6 154.9 57.2 38.4 4.8 -28.6 -5.9 105 107 A L < - 0 0 5 -5,-2.1 2,-0.5 -27,-0.1 -1,-0.2 -0.871 42.9-133.8 -99.1 116.6 3.8 -25.5 -4.0 106 108 A V E -c 82 0A 41 -25,-1.6 -23,-2.3 -2,-0.6 2,-0.3 -0.569 34.2-178.4 -70.7 119.2 1.0 -23.5 -5.7 107 109 A T E -c 83 0A 16 -2,-0.5 -23,-0.2 -25,-0.2 2,-0.2 -0.912 30.5-170.8-125.0 148.2 2.1 -19.8 -5.6 108 110 A E - 0 0 69 -25,-1.9 -23,-0.2 -2,-0.3 2,-0.1 -0.642 25.3-169.2-131.6 76.4 0.6 -16.5 -6.8 109 111 A F - 0 0 22 -2,-0.2 2,-0.4 -25,-0.2 -23,-0.2 -0.390 16.1-137.5 -70.6 138.9 3.4 -14.0 -6.4 110 112 A Q E -m 86 0C 31 -25,-3.2 -23,-2.2 -2,-0.1 2,-0.7 -0.799 18.4-138.4 -89.4 137.7 2.9 -10.3 -6.7 111 113 A I E -m 87 0C 92 -2,-0.4 -23,-0.2 -25,-0.2 3,-0.1 -0.881 13.0-138.0-104.2 115.2 5.5 -8.5 -8.7 112 114 A A - 0 0 4 -25,-2.5 -23,-0.4 -2,-0.7 2,-0.2 -0.337 32.2 -95.3 -66.4 148.9 6.7 -5.2 -7.3 113 115 A E > - 0 0 158 1,-0.1 3,-1.9 -25,-0.1 -1,-0.1 -0.446 64.7 -68.0 -66.4 133.9 7.3 -2.4 -9.8 114 116 A E T 3 S+ 0 0 58 1,-0.3 -1,-0.1 -2,-0.2 3,-0.1 -0.283 113.6 26.9 -61.0 150.4 10.9 -2.0 -10.9 115 117 A P T 3 S+ 0 0 100 0, 0.0 2,-0.5 0, 0.0 -1,-0.3 -0.818 89.8 108.3 -97.8 34.6 13.4 -1.3 -9.8 116 118 A L < - 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0 0 4 -3,-1.2 2,-0.2 -56,-0.1 33,-0.2 -0.501 46.4-163.1 -62.0 114.6 2.3 -6.9 -0.9 143 145 A S > - 0 0 35 -2,-0.5 4,-1.2 1,-0.1 3,-0.1 -0.666 35.8-130.7-108.8 157.6 -1.1 -5.3 -1.3 144 146 A L H > S+ 0 0 50 -2,-0.2 4,-2.6 1,-0.2 5,-0.1 0.788 110.0 64.2 -69.0 -28.4 -4.7 -6.1 -0.3 145 147 A A H 4 S+ 0 0 73 1,-0.2 4,-0.2 2,-0.2 -1,-0.2 0.885 101.9 47.3 -62.3 -41.1 -5.6 -5.4 -3.9 146 148 A H H >4 S+ 0 0 20 1,-0.2 3,-0.7 2,-0.2 -1,-0.2 0.860 113.9 48.4 -68.0 -36.8 -3.4 -8.3 -5.1 147 149 A I H 3< S+ 0 0 1 -4,-1.2 -2,-0.2 1,-0.2 -1,-0.2 0.894 104.6 57.7 -70.8 -41.3 -5.0 -10.6 -2.5 148 150 A E T 3< S+ 0 0 95 -4,-2.6 -1,-0.2 4,-0.1 -2,-0.2 0.445 79.1 120.5 -75.2 0.9 -8.6 -9.7 -3.3 149 151 A Q S X> S- 0 0 69 -3,-0.7 4,-3.9 -4,-0.2 3,-1.3 -0.403 73.7-123.2 -61.7 141.8 -8.1 -10.7 -6.9 150 152 A P H 3> S+ 0 0 109 0, 0.0 4,-1.1 0, 0.0 -1,-0.1 0.881 111.8 49.6 -55.1 -43.1 -10.6 -13.5 -7.8 151 153 A H H 34 S+ 0 0 97 1,-0.2 -3,-0.1 2,-0.2 -2,-0.1 0.535 120.8 36.7 -77.8 -6.4 -7.7 -15.9 -8.9 152 154 A V H X> S+ 0 0 0 -3,-1.3 3,-1.2 -5,-0.1 4,-0.8 0.747 111.7 54.4-109.1 -43.0 -5.9 -15.3 -5.6 153 155 A W H 3X S+ 0 0 36 -4,-3.9 4,-1.9 1,-0.3 -2,-0.2 0.714 97.8 68.5 -66.4 -20.2 -8.8 -15.0 -3.1 154 156 A S H 3X S+ 0 0 48 -4,-1.1 4,-1.7 -5,-0.3 -1,-0.3 0.810 93.7 57.0 -68.6 -29.8 -10.0 -18.4 -4.3 155 157 A L H <4 S+ 0 0 10 -3,-1.2 4,-0.4 1,-0.2 -1,-0.2 0.858 108.6 47.1 -66.1 -36.2 -6.9 -19.9 -2.7 156 158 A V H >< S+ 0 0 0 -4,-0.8 3,-0.5 1,-0.2 -2,-0.2 0.887 110.8 51.2 -71.3 -40.8 -8.0 -18.4 0.6 157 159 A E H 3< S+ 0 0 106 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.835 111.2 46.0 -69.5 -34.3 -11.6 -19.5 0.3 158 160 A K T 3< S+ 0 0 96 -4,-1.7 -1,-0.2 -5,-0.1 2,-0.2 0.528 95.5 98.3 -87.6 -5.7 -10.8 -23.2 -0.4 159 161 A A < - 0 0 0 -3,-0.5 -153,-0.2 -4,-0.4 -152,-0.2 -0.516 46.7-175.7 -81.8 150.3 -8.2 -23.3 2.4 160 162 A Q S S+ 0 0 80 -154,-2.4 29,-2.7 1,-0.2 2,-0.4 0.506 73.5 47.9-116.9 -16.4 -9.1 -24.8 5.8 161 163 A V E -bd 7 189A 3 -155,-2.2 -153,-3.0 27,-0.2 2,-0.4 -0.991 65.0-169.3-129.9 135.2 -5.7 -24.0 7.4 162 164 A Y E -bd 8 190A 0 27,-2.9 29,-3.3 -2,-0.4 2,-0.4 -0.958 6.6-170.4-123.0 142.5 -3.8 -20.8 7.4 163 165 A Y E +bd 9 191A 0 -155,-2.0 -153,-1.0 -2,-0.4 2,-0.4 -0.959 14.4 164.1-130.2 118.1 -0.2 -20.0 8.6 164 166 A I E - d 0 192A 0 27,-2.2 29,-1.0 -2,-0.4 -153,-0.1 -0.971 26.8-139.7-133.9 119.4 0.9 -16.3 8.8 165 167 A A E > - d 0 193A 0 -2,-0.4 3,-1.6 -155,-0.3 4,-0.2 -0.336 25.6-115.2 -71.9 156.9 4.0 -15.2 10.7 166 168 A G G > S+ 0 0 0 27,-1.9 3,-1.6 1,-0.3 4,-0.3 0.676 108.7 78.7 -65.0 -17.2 4.0 -12.0 12.7 167 169 A F G > S+ 0 0 40 1,-0.3 3,-1.2 2,-0.2 4,-0.3 0.756 78.4 69.6 -61.2 -26.2 6.6 -10.7 10.3 168 170 A V G X> S+ 0 0 0 -3,-1.6 4,-3.0 1,-0.3 3,-0.9 0.663 79.0 79.5 -70.5 -15.4 3.8 -10.0 7.8 169 171 A I H <> S+ 0 0 10 -3,-1.6 4,-0.6 1,-0.2 -1,-0.3 0.871 91.8 51.0 -57.1 -37.6 2.5 -7.2 10.1 170 172 A N H <4 S+ 0 0 51 -3,-1.2 -1,-0.2 -4,-0.3 -2,-0.2 0.673 121.3 31.1 -75.2 -17.7 5.3 -4.9 8.7 171 173 A T H <4 S- 0 0 11 -3,-0.9 -2,-0.2 -4,-0.3 -1,-0.1 0.802 136.6 -1.1-111.7 -42.7 4.4 -5.6 5.1 172 174 A C H X + 0 0 0 -4,-3.0 4,-1.8 1,-0.1 3,-0.2 -0.433 59.6 156.6-154.9 72.2 0.7 -6.3 4.7 173 175 A Y H X S+ 0 0 26 -4,-0.6 4,-2.1 1,-0.2 5,-0.2 0.836 78.7 59.1 -68.5 -33.3 -1.3 -6.2 8.0 174 176 A E H > S+ 0 0 104 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.840 106.7 48.7 -64.5 -34.0 -4.6 -5.4 6.2 175 177 A G H > S+ 0 0 0 -3,-0.2 4,-2.0 2,-0.2 -2,-0.2 0.948 112.8 43.8 -70.3 -51.3 -4.2 -8.6 4.2 176 178 A M H X S+ 0 0 0 -4,-1.8 4,-2.1 1,-0.2 -2,-0.2 0.819 113.0 54.2 -66.0 -30.5 -3.5 -10.9 7.1 177 179 A L H X S+ 0 0 23 -4,-2.1 4,-1.9 2,-0.2 -1,-0.2 0.885 107.8 49.2 -68.9 -39.8 -6.3 -9.3 9.1 178 180 A K H X S+ 0 0 61 -4,-1.5 4,-2.0 2,-0.2 -2,-0.2 0.892 113.0 46.5 -67.5 -40.7 -8.8 -9.9 6.3 179 181 A I H X S+ 0 0 0 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.903 110.7 52.6 -66.8 -41.9 -7.8 -13.5 6.0 180 182 A A H X S+ 0 0 0 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.857 109.8 48.8 -63.4 -36.7 -7.9 -14.0 9.8 181 183 A K H X S+ 0 0 97 -4,-1.9 4,-2.2 2,-0.2 -1,-0.2 0.912 111.3 49.9 -66.7 -43.4 -11.4 -12.6 9.9 182 184 A H H X S+ 0 0 23 -4,-2.0 4,-1.5 2,-0.2 -2,-0.2 0.865 110.9 50.8 -61.3 -38.4 -12.5 -14.9 7.1 183 185 A S H <>S+ 0 0 0 -4,-2.4 5,-3.1 2,-0.2 -2,-0.2 0.939 113.4 42.1 -66.4 -49.4 -11.0 -17.8 9.0 184 186 A L H ><5S+ 0 0 8 -4,-2.2 3,-0.8 3,-0.2 -2,-0.2 0.833 112.3 56.3 -67.7 -32.7 -12.8 -17.1 12.2 185 187 A E H 3<5S+ 0 0 154 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.846 115.9 36.0 -67.1 -35.1 -16.0 -16.3 10.4 186 188 A N T 3<5S- 0 0 83 -4,-1.5 -1,-0.2 -5,-0.2 -2,-0.2 0.175 114.1-113.7-105.5 16.0 -15.9 -19.7 8.7 187 189 A E T < 5 + 0 0 118 -3,-0.8 -3,-0.2 1,-0.1 2,-0.1 0.903 64.1 149.9 53.6 50.0 -14.5 -21.6 11.7 188 190 A K < - 0 0 19 -5,-3.1 2,-0.7 -6,-0.1 -27,-0.2 -0.383 53.2 -90.1-100.0-177.3 -11.2 -22.5 10.0 189 191 A L E -d 161 0A 37 -29,-2.7 -27,-2.9 -2,-0.1 2,-0.6 -0.864 38.1-172.7-102.1 114.1 -7.8 -23.1 11.5 190 192 A F E -d 162 0A 0 -2,-0.7 25,-2.2 23,-0.2 26,-1.7 -0.917 4.7-163.5-109.5 116.0 -5.6 -19.9 11.8 191 193 A C E -de 163 216A 0 -29,-3.3 -27,-2.2 -2,-0.6 2,-0.3 -0.851 9.4-173.4-102.8 129.0 -2.0 -20.5 12.9 192 194 A F E -de 164 217A 0 24,-2.9 26,-3.2 -2,-0.5 2,-0.4 -0.902 11.0-156.9-124.7 147.3 0.0 -17.5 14.1 193 195 A N E -de 165 218A 15 -29,-1.0 -27,-1.9 -2,-0.3 26,-0.2 -0.988 18.0-146.4-127.7 130.3 3.7 -17.0 15.0 194 196 A L - 0 0 1 24,-2.6 2,-3.6 -2,-0.4 5,-0.2 0.745 33.3-178.2 -64.1 -24.6 5.1 -14.3 17.3 195 197 A S + 0 0 17 23,-0.2 -1,-0.2 4,-0.1 104,-0.1 -0.148 52.7 12.7 65.5 -53.3 8.2 -14.4 15.0 196 198 A A >> - 0 0 0 -2,-3.6 3,-1.2 -3,-0.1 4,-0.8 -0.990 66.5-119.3-160.3 146.6 10.3 -11.8 16.8 197 199 A P H >> S+ 0 0 22 0, 0.0 4,-1.3 0, 0.0 3,-0.6 0.823 108.6 62.1 -53.6 -39.4 10.6 -9.8 20.1 198 200 A F H 3> S+ 0 0 33 -162,-0.3 4,-2.9 1,-0.2 5,-0.5 0.751 96.5 60.5 -65.4 -23.6 10.4 -6.4 18.3 199 201 A L H <> S+ 0 0 0 -3,-1.2 4,-1.3 -5,-0.2 8,-0.3 0.870 105.8 45.6 -69.9 -38.1 6.9 -7.2 17.1 200 202 A S H << S+ 0 0 0 -4,-0.8 -2,-0.2 -3,-0.6 -1,-0.2 0.782 119.7 42.6 -74.0 -26.9 5.5 -7.6 20.6 201 203 A Q H < S+ 0 0 91 -4,-1.3 3,-0.3 2,-0.1 -2,-0.2 0.919 129.2 21.7 -84.3 -48.7 7.2 -4.4 21.7 202 204 A F H < S+ 0 0 156 -4,-2.9 -3,-0.2 1,-0.2 -2,-0.1 0.639 133.0 37.0-100.6 -17.5 6.6 -2.0 18.7 203 205 A N X + 0 0 29 -4,-1.3 4,-2.3 -5,-0.5 -1,-0.2 -0.237 69.8 137.3-126.5 45.5 3.5 -3.7 17.2 204 206 A T H > S+ 0 0 30 -3,-0.3 4,-2.5 1,-0.2 5,-0.2 0.858 71.1 55.1 -59.8 -40.4 1.7 -4.9 20.3 205 207 A K H > S+ 0 0 141 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.911 111.1 44.1 -60.2 -45.2 -1.7 -3.7 19.0 206 208 A E H > S+ 0 0 44 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.894 113.2 50.9 -68.6 -41.7 -1.3 -5.8 15.8 207 209 A V H X S+ 0 0 1 -4,-2.3 4,-2.1 -8,-0.3 -2,-0.2 0.937 112.3 45.6 -62.5 -48.2 0.0 -8.9 17.6 208 210 A D H X S+ 0 0 39 -4,-2.5 4,-1.4 1,-0.2 -1,-0.2 0.859 112.0 51.9 -65.0 -36.8 -2.8 -9.0 20.1 209 211 A E H < S+ 0 0 57 -4,-1.8 -1,-0.2 -5,-0.2 4,-0.2 0.904 109.9 49.0 -66.3 -40.9 -5.5 -8.4 17.4 210 212 A M H >X S+ 0 0 0 -4,-2.2 3,-1.6 1,-0.2 4,-0.7 0.881 106.2 57.1 -64.4 -39.1 -4.1 -11.3 15.4 211 213 A I H >< S+ 0 0 0 -4,-2.1 3,-1.0 1,-0.3 -1,-0.2 0.875 96.6 64.0 -58.8 -37.0 -4.1 -13.5 18.5 212 214 A S T 3< S+ 0 0 18 -4,-1.4 39,-2.2 1,-0.3 40,-0.3 0.562 110.8 37.4 -67.7 -8.3 -7.8 -12.9 18.9 213 215 A Y T <4 S+ 0 0 29 -3,-1.6 2,-0.3 -4,-0.2 -1,-0.3 0.440 98.6 102.5-113.7 -7.8 -8.4 -14.6 15.5 214 216 A S << - 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