==== 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 17-FEB-07 2OWW . COMPND 2 MOLECULE: 4-ALPHA-GLUCANOTRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS; . AUTHOR T.R.M.BARENDS,J.B.BULTEMA,T.KAPER,M.J.E.C.VAN DER MAAREL, . 498 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20805.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 332 66.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 32 6.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 20 4.0 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 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 26 5.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 54 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 165 33.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 11 2.2 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 2 1 1 0 1 1 1 3 2 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 1 0 RESIDUES PER ALPHA HELIX . 0 1 3 1 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 PARALLEL BRIDGES PER LADDER . 6 1 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 1 0 0 0 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 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 M 0 0 55 0, 0.0 2,-0.7 0, 0.0 334,-0.1 0.000 360.0 360.0 360.0 119.1 40.5 13.6 65.7 2 2 A E - 0 0 155 0, 0.0 0, 0.0 0, 0.0 0, 0.0 -0.896 360.0-162.1-109.5 110.1 40.9 10.3 67.7 3 3 A L - 0 0 3 -2,-0.7 2,-0.1 442,-0.0 442,-0.0 -0.780 9.0-149.2 -90.0 122.5 43.1 10.6 70.8 4 4 A P - 0 0 35 0, 0.0 2,-0.8 0, 0.0 494,-0.0 -0.456 33.7 -92.0 -83.0 165.1 44.4 7.3 72.2 5 5 A R S S+ 0 0 69 -2,-0.1 2,-0.3 492,-0.1 440,-0.2 -0.685 78.7 122.4 -77.5 111.4 45.1 6.8 75.9 6 6 A A E -a 445 0A 0 438,-3.3 440,-1.5 -2,-0.8 2,-0.3 -0.904 51.9-118.0-156.5 176.4 48.8 7.7 76.1 7 7 A F E +a 446 0A 0 491,-0.5 35,-2.8 33,-0.4 36,-0.8 -0.920 23.7 176.5-127.8 160.7 51.5 9.9 77.6 8 8 A G E -ab 447 43A 0 438,-2.5 440,-1.8 -2,-0.3 2,-0.4 -0.905 23.6-115.2-147.8 178.7 54.0 12.4 76.3 9 9 A L E -ab 448 44A 0 34,-2.2 36,-2.8 -2,-0.3 2,-0.7 -0.967 14.1-138.1-126.5 139.4 56.7 14.9 77.3 10 10 A L E +ab 449 45A 8 438,-2.7 440,-1.8 -2,-0.4 2,-0.3 -0.865 40.0 148.0 -95.1 113.7 56.9 18.7 77.0 11 11 A L - 0 0 2 34,-2.7 5,-0.1 -2,-0.7 -2,-0.1 -0.792 38.4-143.1-152.1 104.2 60.4 19.8 75.9 12 12 A H > - 0 0 9 -2,-0.3 3,-2.0 34,-0.1 4,-0.2 -0.422 29.0-119.8 -61.1 137.1 61.1 22.9 73.8 13 13 A P G > S+ 0 0 0 0, 0.0 3,-1.9 0, 0.0 -1,-0.1 0.800 110.0 67.0 -55.1 -31.2 63.9 22.1 71.3 14 14 A T G 3 S+ 0 0 1 1,-0.3 9,-2.1 8,-0.1 -2,-0.0 0.774 94.1 61.1 -56.2 -30.8 66.1 24.9 72.8 15 15 A S G < S+ 0 0 2 -3,-2.0 461,-3.6 7,-0.1 -1,-0.3 0.470 79.3 112.3 -78.5 -6.1 66.3 22.8 76.0 16 16 A L S < S- 0 0 0 -3,-1.9 2,-0.1 -4,-0.2 13,-0.1 -0.288 71.9-112.9 -61.8 152.8 68.0 19.9 74.3 17 17 A P + 0 0 25 0, 0.0 7,-0.3 0, 0.0 11,-0.1 -0.394 61.3 100.1 -79.4 167.6 71.6 19.1 75.3 18 18 A G - 0 0 24 458,-0.2 3,-0.4 5,-0.1 4,-0.0 -0.637 65.5 -57.5 139.1 168.1 74.5 19.5 72.9 19 19 A P S S+ 0 0 55 0, 0.0 3,-0.4 0, 0.0 68,-0.0 -0.261 95.2 45.9 -75.2 161.6 77.3 21.8 71.8 20 20 A Y S S- 0 0 58 1,-0.2 83,-0.0 70,-0.1 66,-0.0 0.688 112.9 -73.4 81.4 26.0 77.2 25.5 70.7 21 21 A G S S+ 0 0 2 -3,-0.4 75,-0.4 70,-0.1 2,-0.3 0.247 106.0 46.6 93.5 -10.1 75.0 27.2 73.2 22 22 A V S S- 0 0 1 -3,-0.4 -7,-0.1 73,-0.1 2,-0.1 -0.982 85.3 -93.7-160.5 150.6 71.4 26.0 72.4 23 23 A G - 0 0 1 -9,-2.1 2,-0.2 -2,-0.3 -5,-0.1 -0.475 50.3-171.4 -66.7 143.1 69.4 22.9 71.6 24 24 A V - 0 0 8 -7,-0.3 2,-1.6 -2,-0.1 5,-0.3 -0.816 36.2 -90.7-136.8 172.0 69.1 22.3 67.9 25 25 A L S S+ 0 0 7 46,-2.3 48,-0.2 -2,-0.2 2,-0.1 -0.478 91.3 78.1 -88.3 66.7 67.4 20.1 65.3 26 26 A G S > S- 0 0 2 -2,-1.6 4,-1.9 46,-0.1 3,-0.4 -0.348 96.4 -27.3-141.7-139.3 70.0 17.4 65.0 27 27 A Q H > S+ 0 0 78 1,-0.3 4,-2.9 2,-0.2 5,-0.2 0.859 127.5 51.7 -61.8 -43.7 71.4 14.2 66.7 28 28 A E H > S+ 0 0 33 1,-0.2 4,-1.7 2,-0.2 -1,-0.3 0.835 109.9 51.6 -65.2 -31.3 70.5 15.1 70.3 29 29 A A H > S+ 0 0 0 -3,-0.4 4,-2.0 -5,-0.3 -1,-0.2 0.892 110.4 48.3 -67.8 -41.9 66.9 15.8 69.1 30 30 A R H X S+ 0 0 81 -4,-1.9 4,-1.9 1,-0.2 -2,-0.2 0.916 110.0 52.7 -62.4 -43.7 66.9 12.4 67.5 31 31 A D H X S+ 0 0 78 -4,-2.9 4,-2.5 1,-0.2 -2,-0.2 0.841 107.4 52.0 -59.4 -38.1 68.2 10.9 70.7 32 32 A F H X S+ 0 0 9 -4,-1.7 4,-2.7 2,-0.2 -1,-0.2 0.917 108.2 49.8 -66.1 -44.6 65.4 12.5 72.7 33 33 A L H X S+ 0 0 0 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.850 112.0 49.7 -59.7 -36.5 62.8 11.0 70.3 34 34 A R H X S+ 0 0 76 -4,-1.9 4,-2.4 2,-0.2 -2,-0.2 0.902 110.6 49.3 -66.8 -46.4 64.5 7.6 70.8 35 35 A F H X S+ 0 0 27 -4,-2.5 4,-1.7 2,-0.2 -2,-0.2 0.929 111.7 49.6 -53.8 -46.4 64.4 8.1 74.6 36 36 A L H <>S+ 0 0 0 -4,-2.7 5,-2.4 2,-0.2 4,-0.3 0.900 109.9 50.1 -64.6 -43.9 60.7 9.0 74.3 37 37 A K H ><5S+ 0 0 95 -4,-2.3 3,-1.4 1,-0.2 -1,-0.2 0.930 111.7 47.5 -58.2 -50.5 59.9 5.9 72.2 38 38 A E H 3<5S+ 0 0 131 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.753 107.2 57.3 -65.7 -26.6 61.7 3.6 74.7 39 39 A A T 3<5S- 0 0 0 -4,-1.7 -1,-0.3 -5,-0.2 454,-0.2 0.527 120.1-112.2 -74.9 -9.9 59.9 5.3 77.6 40 40 A G T < 5 + 0 0 9 -3,-1.4 -33,-0.4 -4,-0.3 -3,-0.2 0.515 67.7 149.3 86.1 6.7 56.6 4.3 75.9 41 41 A G < - 0 0 3 -5,-2.4 -1,-0.3 -6,-0.2 -33,-0.2 -0.459 28.9-176.8 -72.4 144.4 55.8 8.0 75.1 42 42 A R + 0 0 73 -35,-2.8 167,-2.5 -2,-0.1 2,-0.4 0.354 61.9 60.1-120.9 1.4 53.8 8.8 72.0 43 43 A Y E -bc 8 209A 3 -36,-0.8 -34,-2.2 165,-0.2 2,-0.5 -0.998 51.8-167.5-137.7 137.6 53.8 12.6 72.1 44 44 A W E -bc 9 210A 0 165,-2.5 167,-3.0 -2,-0.4 2,-0.5 -0.984 15.7-159.6-119.6 115.6 56.4 15.4 72.1 45 45 A Q E +bc 10 211A 0 -36,-2.8 -34,-2.7 -2,-0.5 2,-0.3 -0.847 14.3 173.3-100.4 134.1 55.1 18.8 73.0 46 46 A V - 0 0 0 165,-2.6 -34,-0.1 -2,-0.5 3,-0.1 -0.780 28.1-118.2-125.4 168.9 57.1 21.9 72.0 47 47 A L - 0 0 1 -2,-0.3 166,-0.2 1,-0.2 -36,-0.0 -0.461 62.1 -52.7 -96.6 175.4 56.4 25.7 72.2 48 48 A P - 0 0 12 0, 0.0 -1,-0.2 0, 0.0 166,-0.1 -0.223 48.5-149.8 -52.2 142.2 56.1 28.0 69.1 49 49 A L + 0 0 10 164,-0.2 19,-3.0 -3,-0.1 22,-0.1 0.151 51.3 118.3-106.5 16.9 59.2 27.6 66.9 50 50 A G S S- 0 0 8 8,-0.3 18,-0.2 17,-0.3 17,-0.2 -0.257 74.1 -74.8 -81.8 171.6 59.5 31.1 65.3 51 51 A P - 0 0 2 0, 0.0 11,-1.7 0, 0.0 12,-0.4 -0.422 51.0-144.0 -69.3 135.9 62.3 33.7 65.5 52 52 A T B -H 61 0B 19 9,-0.2 9,-0.1 -2,-0.1 2,-0.1 -0.644 16.1-172.2-104.3 155.6 62.5 35.5 68.8 53 53 A G > - 0 0 18 7,-0.6 3,-2.1 4,-0.3 2,-0.1 -0.153 58.0 -11.0-115.5-145.3 63.3 39.1 69.8 54 54 A Y T 3 S+ 0 0 210 1,-0.3 3,-0.3 2,-0.1 -1,-0.3 -0.362 133.1 27.3 -62.5 129.2 63.9 40.8 73.1 55 55 A G T 3 S- 0 0 15 1,-0.2 -1,-0.3 -2,-0.1 416,-0.2 0.010 104.2-118.4 100.6 -25.8 62.8 38.6 76.0 56 56 A D < + 0 0 43 -3,-2.1 -1,-0.2 1,-0.2 -2,-0.1 0.671 57.7 161.1 67.0 21.9 63.5 35.5 73.9 57 57 A S > - 0 0 24 -3,-0.3 3,-1.3 3,-0.1 -4,-0.3 -0.597 43.5-149.8 -80.3 127.4 59.9 34.4 74.0 58 58 A P T 3 S+ 0 0 6 0, 0.0 -8,-0.3 0, 0.0 3,-0.3 0.708 97.8 64.6 -54.6 -23.2 58.4 31.9 71.5 59 59 A Y T 3 S+ 0 0 25 1,-0.2 2,-0.2 155,-0.1 158,-0.1 0.375 99.5 49.5 -92.4 4.1 55.1 33.7 72.0 60 60 A Q S < S+ 0 0 93 -3,-1.3 -7,-0.6 -10,-0.1 -1,-0.2 -0.632 80.6 167.7-138.5 76.0 56.2 37.1 70.6 61 61 A S B -H 52 0B 16 -3,-0.3 158,-0.5 -2,-0.2 -9,-0.2 -0.623 48.0-125.6 -98.7 150.9 57.9 36.2 67.3 62 62 A F S S+ 0 0 34 -11,-1.7 161,-2.7 -2,-0.2 2,-0.3 0.583 100.2 23.9 -64.6 -12.2 59.0 38.3 64.3 63 63 A S - 0 0 3 -12,-0.4 -1,-0.2 159,-0.2 -3,-0.0 -0.959 58.8-147.3-155.9 140.2 56.8 36.0 62.2 64 64 A A S S+ 0 0 32 -2,-0.3 -1,-0.1 1,-0.1 -2,-0.0 0.535 108.0 34.4 -75.2 -8.5 53.8 33.7 62.5 65 65 A F S S+ 0 0 10 72,-0.1 -1,-0.1 2,-0.1 73,-0.1 0.656 95.3 95.0-118.1 -26.1 55.3 31.6 59.8 66 66 A A - 0 0 8 71,-0.1 2,-0.3 -15,-0.1 -3,-0.1 -0.248 65.7-126.7 -74.4 157.4 59.1 31.7 60.1 67 67 A G - 0 0 0 -17,-0.2 -17,-0.3 -19,-0.0 125,-0.1 -0.748 31.8 -97.2-100.3 153.7 61.2 29.2 62.0 68 68 A N > - 0 0 7 -19,-3.0 3,-1.7 -2,-0.3 4,-0.2 -0.559 23.5-156.3 -72.5 111.3 63.8 30.0 64.7 69 69 A P G > S+ 0 0 0 0, 0.0 3,-1.6 0, 0.0 -1,-0.2 0.766 91.0 69.0 -59.9 -22.8 67.3 30.2 63.2 70 70 A Y G 3 S+ 0 0 12 1,-0.3 -48,-0.0 -46,-0.0 -2,-0.0 0.769 92.9 59.4 -64.6 -25.4 68.7 29.5 66.7 71 71 A L G < S+ 0 0 0 -3,-1.7 -46,-2.3 -22,-0.1 2,-0.3 0.502 80.5 114.3 -78.9 -5.4 67.3 26.0 66.3 72 72 A I < - 0 0 0 -3,-1.6 2,-0.5 -4,-0.2 120,-0.1 -0.528 67.9-132.7 -71.6 125.6 69.4 25.4 63.2 73 73 A D - 0 0 10 -2,-0.3 4,-0.3 -48,-0.2 -2,-0.1 -0.673 17.5-168.2 -74.6 125.1 72.1 22.7 63.7 74 74 A L S > S+ 0 0 4 -2,-0.5 4,-1.9 1,-0.1 3,-0.5 0.654 70.1 82.1 -90.1 -18.8 75.3 24.2 62.3 75 75 A R H > S+ 0 0 59 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.890 87.9 52.4 -57.2 -45.8 77.2 20.8 62.3 76 76 A P H > S+ 0 0 46 0, 0.0 4,-0.8 0, 0.0 -1,-0.2 0.851 111.4 49.0 -57.8 -34.4 75.8 19.6 59.0 77 77 A L H 4>S+ 0 0 8 -3,-0.5 5,-2.1 -4,-0.3 6,-0.5 0.829 109.0 52.1 -72.3 -34.8 76.9 22.9 57.4 78 78 A A H ><5S+ 0 0 33 -4,-1.9 3,-1.9 1,-0.2 -1,-0.2 0.892 103.6 58.1 -67.1 -41.0 80.4 22.5 59.0 79 79 A E H 3<5S+ 0 0 175 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.806 105.3 50.7 -56.1 -33.9 80.7 19.0 57.5 80 80 A R T 3<5S- 0 0 133 -4,-0.8 -1,-0.3 -5,-0.2 -2,-0.2 0.327 119.5-112.2 -87.7 6.1 80.2 20.5 54.0 81 81 A G T < 5S+ 0 0 32 -3,-1.9 -3,-0.2 2,-0.2 -2,-0.1 0.602 82.0 124.1 75.9 13.3 82.9 23.2 54.7 82 82 A Y S - 0 0 54 -2,-0.5 4,-2.6 -75,-0.4 5,-0.2 -0.884 12.7-174.0 -94.3 98.0 72.9 32.4 77.3 97 97 A Y H > S+ 0 0 23 -2,-0.9 4,-2.4 2,-0.2 -1,-0.2 0.784 78.6 57.7 -68.8 -29.1 70.9 34.3 74.7 98 98 A G H > S+ 0 0 50 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.966 113.3 38.1 -62.8 -51.1 73.3 37.3 74.7 99 99 A L H > S+ 0 0 48 2,-0.2 4,-2.1 1,-0.2 5,-0.3 0.872 115.4 54.2 -69.9 -37.6 76.2 35.1 73.8 100 100 A L H X>S+ 0 0 0 -4,-2.6 4,-2.9 2,-0.2 5,-0.6 0.905 109.8 48.2 -59.3 -44.9 74.1 33.0 71.4 101 101 A Y H X5S+ 0 0 145 -4,-2.4 4,-0.8 1,-0.2 -2,-0.2 0.924 114.0 46.5 -58.7 -47.6 73.0 36.2 69.7 102 102 A A H <5S+ 0 0 60 -4,-2.1 -2,-0.2 -5,-0.1 -1,-0.2 0.801 125.9 28.0 -67.2 -30.7 76.7 37.3 69.4 103 103 A W H X5S+ 0 0 41 -4,-2.1 4,-1.6 -5,-0.1 -2,-0.2 0.824 116.5 51.3-103.0 -38.4 78.0 34.0 68.1 104 104 A K H X5S+ 0 0 2 -4,-2.9 4,-2.5 -5,-0.3 -3,-0.2 0.902 105.0 52.9 -78.2 -39.5 75.2 32.2 66.2 105 105 A W H X S+ 0 0 63 0, 0.0 4,-2.6 0, 0.0 -1,-0.2 0.887 113.0 52.9 -57.3 -38.9 77.7 35.6 62.6 107 107 A A H X S+ 0 0 6 -4,-1.6 4,-1.9 2,-0.2 -2,-0.2 0.884 110.3 47.7 -64.1 -37.6 78.2 31.8 62.3 108 108 A L H X S+ 0 0 0 -4,-2.5 4,-1.7 2,-0.2 -1,-0.2 0.907 112.4 48.4 -67.7 -43.8 75.0 31.5 60.3 109 109 A K H X S+ 0 0 84 -4,-2.5 4,-1.9 2,-0.2 -2,-0.2 0.878 110.7 51.5 -63.0 -39.5 76.1 34.4 58.0 110 110 A E H X S+ 0 0 88 -4,-2.6 4,-2.4 1,-0.2 -2,-0.2 0.897 109.1 51.0 -63.9 -40.9 79.5 32.7 57.6 111 111 A A H X S+ 0 0 0 -4,-1.9 4,-1.8 1,-0.2 -2,-0.2 0.839 108.3 52.9 -62.3 -37.0 77.7 29.5 56.6 112 112 A F H X S+ 0 0 4 -4,-1.7 4,-2.4 2,-0.2 -2,-0.2 0.884 110.1 46.1 -67.4 -41.8 75.6 31.4 54.0 113 113 A R H X S+ 0 0 130 -4,-1.9 4,-1.4 2,-0.2 -2,-0.2 0.916 113.7 49.7 -68.2 -41.7 78.7 32.9 52.4 114 114 A G H X S+ 0 0 5 -4,-2.4 4,-2.9 -32,-0.5 5,-0.2 0.835 110.1 52.3 -60.8 -34.9 80.4 29.5 52.4 115 115 A F H X S+ 0 0 6 -4,-1.8 4,-2.5 2,-0.2 -2,-0.2 0.940 107.9 48.9 -67.7 -50.0 77.2 28.0 50.9 116 116 A K H < S+ 0 0 103 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.799 117.9 45.1 -57.8 -28.6 77.2 30.5 48.0 117 117 A E H < S+ 0 0 140 -4,-1.4 -2,-0.2 -5,-0.2 -1,-0.2 0.956 129.8 15.2 -77.9 -54.1 80.9 29.7 47.5 118 118 A K H < S+ 0 0 119 -4,-2.9 -3,-0.2 -5,-0.1 -2,-0.2 0.408 86.7 124.4-111.1 -2.8 80.9 25.8 47.7 119 119 A A < - 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0 0 66 -3,-1.9 -3,-0.2 -5,-0.2 -2,-0.1 0.908 34.5-167.8 54.3 51.6 55.0 49.5 52.1 167 167 A E >< - 0 0 98 -5,-2.8 4,-2.7 -6,-0.2 5,-0.2 -0.439 25.6-123.4 -67.6 144.6 55.1 51.8 49.1 168 168 A E H > S+ 0 0 165 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.887 108.1 41.0 -61.4 -46.5 55.8 49.9 45.9 169 169 A K H > S+ 0 0 133 2,-0.2 4,-3.0 1,-0.2 5,-0.3 0.938 114.2 52.4 -69.3 -48.2 58.9 51.8 44.8 170 170 A A H > S+ 0 0 21 1,-0.2 4,-2.4 2,-0.2 -2,-0.2 0.927 113.2 45.3 -51.2 -49.4 60.4 51.9 48.3 171 171 A L H X S+ 0 0 30 -4,-2.7 4,-2.7 -9,-0.2 -1,-0.2 0.888 112.8 50.3 -61.3 -43.2 59.9 48.1 48.6 172 172 A R H X S+ 0 0 136 -4,-2.0 4,-1.7 -5,-0.2 -2,-0.2 0.918 113.1 45.5 -64.4 -46.2 61.4 47.4 45.2 173 173 A E H X S+ 0 0 80 -4,-3.0 4,-3.3 2,-0.2 5,-0.2 0.912 113.8 50.0 -61.4 -45.4 64.5 49.5 45.9 174 174 A A H X S+ 0 0 10 -4,-2.4 4,-3.0 -5,-0.3 -2,-0.2 0.936 109.1 50.5 -61.5 -46.9 64.9 47.9 49.3 175 175 A K H < S+ 0 0 91 -4,-2.7 -1,-0.2 2,-0.2 -2,-0.2 0.848 115.2 45.0 -60.3 -36.0 64.6 44.4 48.0 176 176 A S H >< S+ 0 0 88 -4,-1.7 3,-1.3 -5,-0.2 -2,-0.2 0.956 116.2 43.7 -71.2 -53.0 67.2 45.3 45.3 177 177 A A H 3< S+ 0 0 81 -4,-3.3 3,-0.3 1,-0.3 -2,-0.2 0.837 122.3 39.1 -61.3 -35.5 69.6 47.1 47.7 178 178 A L T 3X S+ 0 0 26 -4,-3.0 4,-3.1 -5,-0.2 5,-0.3 -0.000 76.8 127.5-105.5 28.7 69.3 44.4 50.4 179 179 A A H <> S+ 0 0 52 -3,-1.3 4,-2.1 1,-0.2 -1,-0.2 0.884 75.2 46.0 -54.8 -45.7 69.2 41.4 48.0 180 180 A E H > S+ 0 0 92 -3,-0.3 4,-1.7 2,-0.2 -1,-0.2 0.872 114.5 46.4 -65.2 -42.8 72.0 39.6 49.9 181 181 A E H > S+ 0 0 84 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.894 112.2 51.6 -67.4 -41.7 70.5 40.2 53.4 182 182 A V H X S+ 0 0 5 -4,-3.1 4,-1.9 1,-0.2 -2,-0.2 0.900 110.6 49.6 -58.1 -42.5 67.1 39.1 52.1 183 183 A A H X S+ 0 0 12 -4,-2.1 4,-2.2 -5,-0.3 -2,-0.2 0.822 106.9 54.7 -68.2 -35.3 68.7 35.9 50.7 184 184 A F H X S+ 0 0 11 -4,-1.7 4,-2.0 2,-0.2 -2,-0.2 0.925 108.9 46.7 -65.5 -45.9 70.5 35.2 54.0 185 185 A H H X S+ 0 0 20 -4,-2.1 4,-1.5 2,-0.2 -2,-0.2 0.916 111.4 52.2 -63.4 -38.9 67.2 35.3 55.9 186 186 A A H X S+ 0 0 1 -4,-1.9 4,-2.2 1,-0.2 -2,-0.2 0.904 108.1 52.8 -58.2 -43.5 65.6 33.1 53.2 187 187 A F H X S+ 0 0 0 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.856 104.3 54.2 -60.4 -40.9 68.6 30.6 53.7 188 188 A T H X S+ 0 0 0 -4,-2.0 4,-1.9 1,-0.2 -1,-0.2 0.857 111.0 47.8 -62.0 -35.8 68.0 30.4 57.5 189 189 A Q H X S+ 0 0 0 -4,-1.5 4,-2.6 2,-0.2 5,-0.3 0.890 108.5 52.4 -71.8 -43.2 64.4 29.5 56.8 190 190 A W H X S+ 0 0 15 -4,-2.2 4,-2.0 1,-0.2 5,-0.2 0.933 112.9 45.9 -57.1 -47.7 65.3 26.8 54.2 191 191 A L H X S+ 0 0 8 -4,-2.3 4,-2.4 2,-0.2 5,-0.2 0.900 112.3 51.0 -63.0 -43.2 67.7 25.2 56.7 192 192 A F H X S+ 0 0 0 -4,-1.9 4,-2.7 2,-0.2 -2,-0.2 0.943 113.9 42.5 -60.0 -50.2 65.1 25.4 59.5 193 193 A F H X S+ 0 0 29 -4,-2.6 4,-2.3 2,-0.2 -1,-0.2 0.828 114.5 50.4 -73.6 -30.2 62.3 23.7 57.5 194 194 A R H X S+ 0 0 123 -4,-2.0 4,-2.3 -5,-0.3 -1,-0.2 0.937 114.9 43.7 -65.3 -49.1 64.6 21.1 56.0 195 195 A Q H X S+ 0 0 20 -4,-2.4 4,-1.9 -5,-0.2 -2,-0.2 0.869 116.2 47.5 -67.5 -37.6 66.0 20.2 59.4 196 196 A W H X S+ 0 0 1 -4,-2.7 4,-2.8 -5,-0.2 5,-0.2 0.937 110.3 51.6 -67.0 -47.9 62.6 20.2 61.1 197 197 A G H X S+ 0 0 37 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.899 110.1 50.1 -54.7 -44.7 61.0 18.1 58.3 198 198 A A H X S+ 0 0 64 -4,-2.3 4,-1.8 2,-0.2 -1,-0.2 0.919 112.4 47.0 -56.1 -47.1 63.8 15.6 58.7 199 199 A L H X S+ 0 0 6 -4,-1.9 4,-2.2 1,-0.2 -2,-0.2 0.837 109.5 53.9 -68.0 -32.8 63.1 15.5 62.5 200 200 A K H X S+ 0 0 32 -4,-2.8 4,-2.3 2,-0.2 -1,-0.2 0.898 107.5 50.7 -66.0 -41.1 59.4 15.2 61.9 201 201 A A H X S+ 0 0 53 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.865 108.9 52.1 -63.9 -38.8 60.0 12.1 59.7 202 202 A E H X S+ 0 0 54 -4,-1.8 4,-1.6 2,-0.2 -2,-0.2 0.933 109.3 48.9 -61.7 -47.8 62.2 10.7 62.4 203 203 A A H <>S+ 0 0 0 -4,-2.2 5,-3.0 1,-0.2 3,-0.3 0.924 110.9 51.6 -55.4 -46.0 59.3 11.2 65.0 204 204 A E H ><5S+ 0 0 90 -4,-2.3 3,-1.4 1,-0.2 -1,-0.2 0.882 106.4 52.3 -62.8 -40.6 56.9 9.6 62.6 205 205 A A H 3<5S+ 0 0 83 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.826 110.7 49.7 -63.1 -32.6 59.1 6.5 62.1 206 206 A L T 3<5S- 0 0 29 -4,-1.6 -1,-0.3 -3,-0.3 -2,-0.2 0.277 119.3-109.1 -91.1 10.3 59.2 6.1 65.9 207 207 A G T < 5S+ 0 0 45 -3,-1.4 2,-0.4 1,-0.2 -3,-0.2 0.791 72.5 141.3 69.8 29.0 55.5 6.4 66.3 208 208 A I < - 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0 0 7 -2,-0.4 2,-0.2 43,-0.2 -156,-0.1 -0.328 33.3 -83.2 -87.3 174.8 50.7 37.7 66.9 219 219 A A - 0 0 6 -158,-0.5 6,-0.3 41,-0.2 3,-0.2 -0.561 23.1-132.0 -89.7 144.2 53.5 40.1 67.8 220 220 A E S S+ 0 0 63 1,-0.3 2,-1.5 -2,-0.2 -1,-0.1 0.928 105.7 51.1 -55.6 -52.6 53.4 43.9 67.2 221 221 A D S S+ 0 0 35 -65,-0.1 2,-0.3 4,-0.1 -1,-0.3 -0.649 89.7 121.7 -88.5 77.7 56.8 44.0 65.6 222 222 A S S > S- 0 0 1 -2,-1.5 4,-2.2 -3,-0.2 3,-0.3 -0.987 70.7-118.7-140.7 153.7 56.2 41.2 63.1 223 223 A A H > S+ 0 0 0 -161,-2.7 4,-2.3 -2,-0.3 -160,-0.1 0.820 112.0 50.8 -57.8 -37.6 56.4 40.8 59.3 224 224 A E H > S+ 0 0 12 2,-0.2 4,-1.6 -162,-0.2 -1,-0.2 0.825 109.3 50.2 -76.2 -32.7 52.6 39.9 58.9 225 225 A V H 4 S+ 0 0 0 -3,-0.3 -2,-0.2 -6,-0.3 -1,-0.2 0.925 112.7 48.0 -66.4 -45.7 51.5 42.9 60.9 226 226 A W H < S+ 0 0 0 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.898 115.2 45.4 -57.4 -44.4 53.7 45.1 58.8 227 227 A A H < S+ 0 0 13 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.761 126.2 28.7 -72.6 -27.3 52.3 43.5 55.6 228 228 A H >< + 0 0 62 -4,-1.6 3,-1.9 1,-0.1 -1,-0.2 -0.396 63.3 154.4-134.2 59.9 48.6 43.6 56.7 229 229 A P G > S+ 0 0 46 0, 0.0 3,-1.9 0, 0.0 5,-0.3 0.802 70.8 68.3 -61.1 -28.0 48.1 46.6 59.1 230 230 A E G 3 S+ 0 0 101 1,-0.3 37,-0.1 -3,-0.1 -5,-0.1 0.706 90.0 64.7 -62.0 -23.4 44.4 46.8 58.2 231 231 A W G < S+ 0 0 14 -3,-1.9 33,-2.5 -6,-0.2 2,-0.3 0.486 102.8 57.6 -75.4 -4.0 43.9 43.5 60.0 232 232 A F B < S-J 263 0D 0 -3,-1.9 2,-1.8 31,-0.3 31,-0.2 -0.863 91.8-103.7-131.5 159.0 44.8 45.1 63.3 233 233 A H + 0 0 36 29,-2.2 8,-1.9 -2,-0.3 9,-0.8 -0.596 65.5 145.2 -81.6 79.6 43.8 48.0 65.6 234 234 A L B -K 240 0E 15 -2,-1.8 2,-0.0 -5,-0.3 -2,-0.0 -0.865 43.7-126.0-116.3 152.2 46.6 50.3 64.7 235 235 A D > - 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0 0 91 -2,-0.5 2,-0.3 -3,-0.1 -8,-0.0 -0.885 8.9-175.4-127.9 157.5 51.9 8.1 98.7 424 425 A F - 0 0 43 -2,-0.3 3,-0.1 1,-0.1 6,-0.0 -0.979 17.2-164.6-148.6 156.1 55.3 9.8 99.0 425 426 A R S S+ 0 0 177 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.759 75.4 48.2-107.3 -43.2 57.9 10.4 101.7 426 427 A E S > S- 0 0 110 1,-0.1 3,-1.9 0, 0.0 4,-0.3 -0.783 75.7-128.0-107.1 146.4 60.1 13.1 100.4 427 428 A E G > S+ 0 0 72 -2,-0.3 3,-1.6 1,-0.3 -1,-0.1 0.832 110.5 64.9 -59.8 -32.5 59.1 16.4 98.7 428 429 A E G 3 S+ 0 0 86 1,-0.3 4,-0.3 2,-0.1 -1,-0.3 0.678 96.1 59.3 -61.1 -20.7 61.4 15.5 95.8 429 430 A E G <> S+ 0 0 80 -3,-1.9 4,-2.4 1,-0.2 -1,-0.3 0.563 81.3 86.8 -83.2 -11.0 59.0 12.7 95.2 430 431 A V H <> S+ 0 0 0 -3,-1.6 4,-2.7 -4,-0.3 5,-0.2 0.873 81.9 56.8 -60.2 -43.0 56.0 15.0 94.7 431 432 A P H > S+ 0 0 0 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.916 112.8 41.3 -53.2 -46.7 56.6 15.6 90.9 432 433 A W H > S+ 0 0 24 -4,-0.3 4,-2.4 2,-0.2 -2,-0.2 0.868 112.0 55.3 -70.5 -36.4 56.4 11.8 90.3 433 434 A A H X S+ 0 0 7 -4,-2.4 4,-2.2 2,-0.2 -1,-0.2 0.934 112.3 43.6 -60.3 -43.6 53.5 11.4 92.7 434 435 A L H X S+ 0 0 0 -4,-2.7 4,-2.3 2,-0.2 -2,-0.2 0.843 111.3 53.4 -71.5 -35.0 51.6 14.0 90.6 435 436 A M H X S+ 0 0 0 -4,-2.0 4,-2.0 -5,-0.2 -1,-0.2 0.873 109.4 50.3 -62.2 -37.6 52.7 12.5 87.3 436 437 A H H X S+ 0 0 53 -4,-2.4 4,-1.9 2,-0.2 -2,-0.2 0.932 108.9 51.1 -65.2 -46.8 51.3 9.2 88.6 437 438 A L H X S+ 0 0 0 -4,-2.2 4,-1.2 1,-0.2 -2,-0.2 0.904 109.9 49.8 -55.0 -46.8 48.0 10.9 89.6 438 439 A G H < S+ 0 0 0 -4,-2.3 3,-0.4 1,-0.2 5,-0.3 0.909 111.5 48.6 -60.5 -42.2 47.7 12.4 86.1 439 440 A M H < S+ 0 0 0 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.791 108.0 54.6 -69.3 -27.6 48.4 9.0 84.5 440 441 A K H < S+ 0 0 74 -4,-1.9 -1,-0.2 -5,-0.1 -2,-0.2 0.760 96.1 90.5 -74.5 -25.9 45.8 7.3 86.7 441 442 A S S < S- 0 0 2 -4,-1.2 -63,-0.1 -3,-0.4 -53,-0.0 0.003 91.6-108.2 -67.9 174.6 43.1 9.8 85.6 442 443 A V S S+ 0 0 62 -65,-0.4 -56,-0.1 -437,-0.0 2,-0.1 0.515 75.1 125.7 -84.4 -7.2 40.7 9.5 82.7 443 444 A A - 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0 0 31 -2,-1.2 4,-1.8 1,-0.1 3,-0.3 -0.326 39.2-108.4 -95.1 162.8 68.8 8.7 81.8 483 484 A P H > S+ 0 0 119 0, 0.0 4,-2.1 0, 0.0 5,-0.1 0.823 120.6 58.2 -52.7 -32.0 67.7 5.2 80.8 484 485 A E H > S+ 0 0 137 2,-0.2 4,-2.0 1,-0.2 5,-0.2 0.880 102.4 51.7 -69.2 -38.3 66.4 4.8 84.3 485 486 A H H > S+ 0 0 33 -3,-0.3 4,-1.9 2,-0.2 -1,-0.2 0.918 111.4 48.9 -59.0 -44.4 64.1 7.8 83.9 486 487 A G H X S+ 0 0 5 -4,-1.8 4,-2.4 1,-0.2 -2,-0.2 0.886 109.3 51.0 -62.3 -42.2 62.8 6.2 80.8 487 488 A A H X S+ 0 0 61 -4,-2.1 4,-2.3 1,-0.2 -1,-0.2 0.854 110.6 49.8 -65.8 -36.4 62.2 2.9 82.4 488 489 A R H X S+ 0 0 100 -4,-2.0 4,-1.7 2,-0.2 -1,-0.2 0.836 111.0 48.5 -70.1 -36.4 60.3 4.6 85.3 489 490 A L H X S+ 0 0 0 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.907 112.1 50.5 -66.9 -41.8 58.1 6.4 82.8 490 491 A R H X S+ 0 0 90 -4,-2.4 4,-2.7 1,-0.2 -2,-0.2 0.916 108.7 50.1 -64.2 -45.3 57.5 3.2 80.9 491 492 A A H X S+ 0 0 54 -4,-2.3 4,-2.3 1,-0.2 -1,-0.2 0.892 111.7 49.2 -57.9 -41.9 56.5 1.3 84.1 492 493 A M H < S+ 0 0 19 -4,-1.7 4,-0.4 2,-0.2 -2,-0.2 0.877 111.8 47.5 -67.3 -40.4 54.0 4.1 85.0 493 494 A A H ><>S+ 0 0 0 -4,-2.2 5,-2.9 -454,-0.2 3,-0.9 0.900 113.1 49.1 -67.3 -41.4 52.5 4.1 81.5 494 495 A E H ><5S+ 0 0 111 -4,-2.7 3,-1.1 1,-0.2 -2,-0.2 0.909 110.0 52.1 -60.6 -40.7 52.2 0.3 81.6 495 496 A A T 3<5S+ 0 0 77 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.538 114.3 42.6 -75.7 -6.6 50.6 0.5 85.1 496 497 A T T < 5S- 0 0 9 -3,-0.9 -1,-0.2 -4,-0.4 -2,-0.2 0.069 114.8-104.3-129.6 24.1 48.0 3.0 83.9 497 498 A E T < 5S+ 0 0 158 -3,-1.1 -3,-0.2 1,-0.1 -2,-0.1 0.877 87.5 118.7 55.6 44.0 46.9 1.6 80.5 498 499 A R < 0 0 0 -5,-2.9 -491,-0.5 -8,-0.1 -4,-0.2 0.272 360.0 360.0-120.4 6.6 48.9 4.2 78.6 499 500 A L 0 0 94 -6,-0.6 -5,-0.1 -5,-0.1 -492,-0.1 0.828 360.0 360.0-104.1 360.0 51.3 2.0 76.7