==== 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 16-JAN-04 1S4Q . COMPND 2 MOLECULE: GUANYLATE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR S.CHAN,M.R.SAWAYA,L.J.PERRY,D.EISENBERG,TB STRUCTURAL GENOMI . 183 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10196.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 130 71.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 23 12.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 11 6.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.5 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 . 1 0.5 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 . 14 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 15 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 64 35.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.6 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 0 0 0 2 2 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 2 0 3 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 PARALLEL BRIDGES PER LADDER . 0 1 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 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 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 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 20 A V 0 0 162 0, 0.0 91,-0.2 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 126.4 -15.0 41.9 15.4 2 21 A G - 0 0 9 89,-3.1 2,-0.2 88,-0.2 93,-0.2 -0.405 360.0-118.4 -58.9 138.4 -11.7 42.5 17.3 3 22 A R - 0 0 108 178,-0.5 94,-2.5 91,-0.2 2,-0.5 -0.598 20.2-147.8 -72.5 140.6 -8.5 42.7 15.4 4 23 A V E -a 97 0A 7 111,-0.4 113,-3.0 -2,-0.2 2,-0.4 -0.970 15.2-172.6-116.2 121.3 -5.8 40.1 16.0 5 24 A V E -ab 98 117A 1 92,-2.9 94,-2.1 -2,-0.5 2,-0.6 -0.944 11.2-156.8-118.8 129.0 -2.2 41.3 15.7 6 25 A V E -ab 99 118A 0 111,-3.0 113,-2.9 -2,-0.4 2,-0.5 -0.955 15.4-157.4-108.6 113.6 0.7 38.9 15.9 7 26 A L E +ab 100 119A 0 92,-2.9 94,-2.0 -2,-0.6 2,-0.2 -0.848 27.6 137.2-103.1 127.1 3.9 40.7 16.9 8 27 A S E + b 0 120A 0 111,-2.7 113,-3.1 -2,-0.5 94,-0.1 -0.755 6.9 140.6-147.7-174.6 7.3 39.4 16.1 9 28 A G - 0 0 2 111,-0.3 94,-0.3 -2,-0.2 113,-0.1 -0.914 56.5 -19.8 157.6-169.4 10.7 40.4 14.8 10 29 A P S > S- 0 0 2 0, 0.0 3,-1.7 0, 0.0 5,-0.2 -0.157 72.7 -94.4 -56.5 145.4 14.5 39.6 15.5 11 30 A S T 3 S+ 0 0 73 1,-0.2 143,-0.0 2,-0.1 -3,-0.0 -0.452 116.1 11.3 -47.8 132.2 15.6 38.1 18.7 12 31 A A T 3 S+ 0 0 67 1,-0.1 -1,-0.2 -3,-0.1 120,-0.0 0.631 81.9 130.9 63.8 23.0 16.6 41.2 20.8 13 32 A V S < S- 0 0 1 -3,-1.7 -1,-0.1 108,-0.1 -2,-0.1 0.669 87.7 -95.5 -68.2 -11.7 15.1 44.0 18.5 14 33 A G S > S+ 0 0 26 -4,-0.2 4,-0.8 109,-0.1 3,-0.3 0.786 70.2 154.9 94.4 41.1 13.4 45.5 21.6 15 34 A K H > + 0 0 37 -5,-0.2 4,-1.9 1,-0.2 3,-0.5 0.901 63.5 55.7 -66.7 -44.8 9.9 43.8 21.4 16 35 A S H > S+ 0 0 80 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.676 98.5 61.1 -72.1 -24.0 8.9 43.9 25.2 17 36 A T H > S+ 0 0 75 -3,-0.3 4,-1.3 2,-0.2 -1,-0.2 0.917 110.3 43.6 -54.1 -51.5 9.3 47.7 25.6 18 37 A V H X S+ 0 0 0 -4,-0.8 4,-2.5 -3,-0.5 3,-0.3 0.928 108.5 57.8 -65.1 -46.5 6.6 48.0 22.9 19 38 A V H X S+ 0 0 9 -4,-1.9 4,-1.9 1,-0.3 -1,-0.2 0.857 106.6 47.6 -58.6 -39.0 4.4 45.3 24.3 20 39 A R H X S+ 0 0 155 -4,-1.5 4,-1.5 2,-0.2 -1,-0.3 0.853 108.6 53.6 -76.5 -29.8 4.0 47.0 27.7 21 40 A a H X S+ 0 0 10 -4,-1.3 4,-2.1 -3,-0.3 3,-0.5 0.948 108.3 52.8 -61.9 -44.1 3.3 50.4 26.0 22 41 A L H X S+ 0 0 0 -4,-2.5 4,-2.0 1,-0.2 -2,-0.2 0.913 106.8 51.2 -58.1 -39.2 0.5 48.6 24.1 23 42 A R H < S+ 0 0 135 -4,-1.9 -1,-0.2 1,-0.2 6,-0.2 0.798 111.8 46.2 -77.1 -24.6 -1.0 47.2 27.3 24 43 A E H < S+ 0 0 129 -4,-1.5 -1,-0.2 -3,-0.5 -2,-0.2 0.808 114.5 47.0 -79.5 -32.5 -1.1 50.6 29.0 25 44 A R H < S+ 0 0 125 -4,-2.1 -2,-0.2 1,-0.2 -3,-0.1 0.802 112.1 48.8 -83.3 -28.0 -2.6 52.5 26.0 26 45 A I S >< S- 0 0 8 -4,-2.0 3,-1.5 -5,-0.2 -1,-0.2 -0.927 71.2-166.2-116.6 103.3 -5.4 49.9 25.2 27 46 A P T 3 S+ 0 0 130 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.826 86.3 36.9 -67.1 -33.7 -7.2 49.1 28.4 28 47 A N T 3 S+ 0 0 91 2,-0.1 2,-0.1 0, 0.0 -5,-0.1 0.070 80.2 143.8-100.7 21.8 -9.1 46.1 27.2 29 48 A L < - 0 0 18 -3,-1.5 2,-0.9 -6,-0.2 68,-0.2 -0.440 47.2-138.0 -63.2 123.6 -6.3 44.7 25.0 30 49 A H E -c 97 0A 56 66,-3.1 68,-2.2 -2,-0.1 2,-0.6 -0.851 14.2-159.3 -83.7 108.9 -6.4 40.9 25.2 31 50 A F E -c 98 0A 44 -2,-0.9 68,-0.2 66,-0.2 66,-0.0 -0.750 30.2-112.3 -87.3 114.0 -2.8 39.7 25.5 32 51 A S - 0 0 13 66,-2.7 2,-0.7 -2,-0.6 68,-0.2 -0.306 24.2-142.0 -53.3 135.4 -2.9 36.1 24.4 33 52 A V - 0 0 21 50,-0.1 50,-0.4 14,-0.1 17,-0.1 -0.899 19.8-134.6-104.7 110.2 -2.1 33.7 27.3 34 53 A S - 0 0 31 -2,-0.7 17,-2.3 15,-0.3 2,-0.3 -0.247 9.0-125.6 -66.0 145.7 -0.0 30.7 26.1 35 54 A A E -eF 51 81B 0 46,-3.1 46,-1.7 15,-0.2 2,-0.3 -0.643 35.0-177.9 -79.1 144.9 -0.7 27.2 27.0 36 55 A T E -eF 52 80B 0 15,-2.8 17,-3.0 -2,-0.3 44,-0.3 -0.997 34.8-150.3-143.4 152.8 2.2 25.4 28.5 37 56 A T S S+ 0 0 23 42,-2.9 43,-0.1 -2,-0.3 15,-0.1 0.452 72.4 97.9 -95.3 -2.1 3.1 21.9 29.8 38 57 A R S S- 0 0 39 41,-0.5 15,-0.2 1,-0.1 -2,-0.1 -0.334 82.5 -99.3 -72.9 167.9 5.6 23.2 32.4 39 58 A A - 0 0 72 1,-0.1 -1,-0.1 13,-0.1 -2,-0.1 -0.585 41.6 -92.6 -83.7 155.2 4.6 23.7 36.0 40 59 A P - 0 0 77 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.367 31.5-139.9 -60.8 134.8 3.6 27.0 37.6 41 60 A R > - 0 0 157 1,-0.1 3,-2.0 -2,-0.1 2,-0.0 -0.623 46.6 -76.6 -80.0 152.8 6.2 29.0 39.3 42 61 A P T 3 S+ 0 0 138 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.348 122.2 25.2 -51.4 135.5 5.1 30.7 42.6 43 62 A G T 3 S+ 0 0 78 1,-0.4 2,-0.2 -3,-0.1 0, 0.0 0.346 92.1 122.8 87.3 -6.1 2.9 33.7 41.9 44 63 A E < - 0 0 38 -3,-2.0 2,-0.5 4,-0.0 -1,-0.4 -0.606 49.9-149.7 -88.7 149.5 1.8 32.5 38.4 45 64 A V >>> - 0 0 77 -2,-0.2 4,-2.6 -3,-0.1 3,-2.1 -0.991 15.5-122.1-126.4 125.0 -1.9 32.2 37.9 46 65 A D B 345S+h 50 0C 100 -2,-0.5 5,-0.2 1,-0.3 0, 0.0 -0.489 103.6 26.1 -60.8 125.9 -3.5 29.7 35.6 47 66 A G T 345S+ 0 0 32 3,-2.6 -1,-0.3 -2,-0.2 4,-0.2 0.103 126.6 50.1 104.4 -16.8 -5.6 31.7 33.1 48 67 A V T <45S+ 0 0 95 -3,-2.1 -2,-0.2 2,-0.5 3,-0.1 0.769 120.2 20.1-123.7 -55.2 -3.4 34.8 33.4 49 68 A D T <5S- 0 0 71 -4,-2.6 -15,-0.3 1,-0.4 2,-0.3 0.892 134.8 -22.5 -85.8 -44.0 0.3 34.0 33.1 50 69 A Y B < -h 46 0C 71 -5,-0.9 -3,-2.6 -17,-0.1 2,-0.7 -0.948 56.9-111.7-149.7 166.9 -0.3 30.7 31.3 51 70 A H E -e 35 0B 52 -17,-2.3 -15,-2.8 -2,-0.3 2,-0.7 -0.970 41.6-149.6 -98.0 109.0 -2.8 28.0 30.7 52 71 A F E +e 36 0B 35 -2,-0.7 2,-0.3 -17,-0.2 -15,-0.2 -0.734 28.7 161.3 -86.9 112.3 -1.1 25.1 32.6 53 72 A I - 0 0 34 -17,-3.0 -2,-0.0 -2,-0.7 0, 0.0 -0.923 38.7-105.0-127.9 161.5 -1.9 21.8 31.0 54 73 A D > - 0 0 89 -2,-0.3 4,-2.9 1,-0.1 5,-0.2 -0.508 34.4-110.3 -81.0 154.5 -0.5 18.3 31.0 55 74 A P H > S+ 0 0 79 0, 0.0 4,-2.1 0, 0.0 5,-0.1 0.777 116.8 51.4 -46.9 -40.6 1.5 16.9 28.0 56 75 A T H > S+ 0 0 96 2,-0.2 4,-2.2 1,-0.2 5,-0.1 0.941 112.2 45.2 -70.9 -47.4 -1.2 14.4 27.2 57 76 A R H > S+ 0 0 105 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.902 112.3 53.3 -62.8 -37.2 -3.9 17.1 27.1 58 77 A F H X S+ 0 0 0 -4,-2.9 4,-2.4 1,-0.2 -1,-0.2 0.854 107.0 51.7 -63.3 -40.6 -1.6 19.3 25.1 59 78 A Q H X S+ 0 0 68 -4,-2.1 4,-2.9 2,-0.2 -2,-0.2 0.887 106.6 53.8 -62.2 -40.0 -1.1 16.4 22.6 60 79 A Q H X S+ 0 0 77 -4,-2.2 4,-2.7 2,-0.2 -2,-0.2 0.954 109.4 48.9 -57.0 -44.2 -4.9 16.2 22.3 61 80 A L H <>S+ 0 0 15 -4,-1.9 5,-2.4 1,-0.2 6,-0.4 0.923 111.8 47.9 -67.3 -42.7 -5.0 19.9 21.5 62 81 A I H ><5S+ 0 0 32 -4,-2.4 3,-2.5 1,-0.2 5,-0.2 0.980 112.6 49.3 -53.8 -56.5 -2.3 19.6 18.9 63 82 A D H 3<5S+ 0 0 112 -4,-2.9 -2,-0.2 1,-0.3 -1,-0.2 0.836 110.6 50.7 -57.9 -37.7 -4.1 16.6 17.4 64 83 A Q T 3<5S- 0 0 119 -4,-2.7 -1,-0.3 -5,-0.2 -2,-0.2 0.241 114.2-113.4 -85.1 14.0 -7.4 18.4 17.2 65 84 A G T < 5S+ 0 0 60 -3,-2.5 -3,-0.2 -4,-0.1 -2,-0.1 0.814 75.2 133.2 59.7 33.7 -6.0 21.6 15.5 66 85 A E < + 0 0 60 -5,-2.4 18,-2.3 -6,-0.2 2,-0.5 0.337 48.7 77.0 -96.1 2.9 -6.7 23.7 18.6 67 86 A L E -G 83 0B 12 -6,-0.4 16,-0.2 16,-0.2 3,-0.2 -0.966 60.9-159.2-114.1 130.3 -3.2 25.4 18.7 68 87 A L E S- 0 0 6 14,-2.9 44,-0.4 -2,-0.5 2,-0.3 0.845 85.4 -10.4 -74.2 -33.3 -2.5 28.3 16.3 69 88 A E E +G 82 0B 17 13,-0.9 13,-2.0 -3,-0.1 -1,-0.4 -0.974 68.4 179.9-156.6 156.8 1.1 27.6 16.9 70 89 A W E -G 81 0B 96 -2,-0.3 2,-0.3 11,-0.2 11,-0.3 -0.986 4.5-167.8-154.6 157.1 3.2 25.5 19.3 71 90 A A E -G 80 0B 34 9,-2.6 9,-1.8 -2,-0.3 2,-0.4 -0.973 29.0-111.3-145.3 157.5 6.9 24.7 20.0 72 91 A E E -G 79 0B 90 -2,-0.3 2,-0.4 7,-0.2 3,-0.3 -0.774 39.2-146.7 -79.2 132.2 9.2 22.4 21.9 73 92 A I E >>>S-G 78 0B 48 5,-2.7 5,-1.5 -2,-0.4 4,-1.4 -0.911 70.1 -0.7-110.4 135.2 10.9 24.4 24.6 74 93 A H G >45S- 0 0 157 -2,-0.4 3,-0.9 1,-0.2 -1,-0.2 0.949 136.6 -48.3 56.7 54.1 14.5 23.8 25.8 75 94 A G G 345S- 0 0 87 -3,-0.3 -1,-0.2 1,-0.2 -2,-0.1 0.617 115.7 -44.1 63.3 19.7 14.9 20.9 23.4 76 95 A G G <45S+ 0 0 36 -3,-0.6 -1,-0.2 2,-0.3 -2,-0.2 0.607 94.1 135.1 94.4 16.7 11.5 19.3 24.4 77 96 A L T <<5S- 0 0 133 -4,-1.4 2,-0.3 -3,-0.9 -3,-0.2 0.927 88.9 -30.1 -52.5 -42.3 11.8 19.7 28.2 78 97 A H E - G 0 67B 26 -2,-0.6 4,-0.8 -50,-0.4 -16,-0.2 -0.540 6.5-149.8 -74.9 134.2 -4.6 28.4 21.9 84 103 A A H > S+ 0 0 6 -18,-2.3 4,-2.3 -2,-0.3 3,-0.4 0.913 85.1 61.4 -70.7 -41.3 -7.0 29.3 19.1 85 104 A Q H > S+ 0 0 135 -19,-0.4 4,-2.5 1,-0.3 5,-0.2 0.836 100.0 49.3 -68.3 -41.0 -10.2 29.4 21.0 86 105 A P H > S+ 0 0 43 0, 0.0 4,-2.4 0, 0.0 -1,-0.3 0.888 112.8 50.2 -61.2 -36.6 -9.5 32.2 23.4 87 106 A V H X S+ 0 0 0 -4,-0.8 4,-3.1 -3,-0.4 -2,-0.2 0.954 112.4 46.4 -66.3 -45.0 -8.3 34.4 20.6 88 107 A R H X S+ 0 0 100 -4,-2.3 4,-2.6 1,-0.2 -1,-0.2 0.886 113.8 48.6 -68.8 -35.2 -11.4 33.7 18.5 89 108 A A H X S+ 0 0 49 -4,-2.5 4,-1.4 -5,-0.2 -1,-0.2 0.906 111.8 48.2 -70.1 -44.3 -13.7 34.3 21.4 90 109 A A H >X>S+ 0 0 12 -4,-2.4 5,-1.9 -5,-0.2 3,-0.7 0.971 114.1 46.8 -57.4 -55.1 -11.9 37.6 22.3 91 110 A A H ><5S+ 0 0 6 -4,-3.1 -89,-3.1 1,-0.2 3,-1.6 0.920 110.4 52.9 -58.0 -38.9 -12.1 38.8 18.7 92 111 A A H 3<5S+ 0 0 78 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.799 105.8 55.3 -67.9 -24.8 -15.8 37.7 18.4 93 112 A T H <<5S- 0 0 110 -4,-1.4 -1,-0.3 -3,-0.7 -2,-0.2 0.595 121.5-109.5 -82.2 -10.0 -16.5 39.8 21.5 94 113 A G T <<5S+ 0 0 42 -3,-1.6 -3,-0.2 -4,-0.6 -91,-0.2 0.525 74.7 134.1 95.6 2.2 -15.0 42.8 19.8 95 114 A V < - 0 0 36 -5,-1.9 -1,-0.3 -6,-0.2 -93,-0.2 -0.669 57.7-116.9 -91.3 139.0 -11.8 43.0 22.0 96 115 A P - 0 0 10 0, 0.0 -66,-3.1 0, 0.0 2,-0.4 -0.499 28.9-149.4 -70.3 148.6 -8.5 43.5 20.3 97 116 A V E -ac 4 30A 0 -94,-2.5 -92,-2.9 -68,-0.2 2,-0.4 -0.988 13.1-169.7-126.7 131.8 -5.9 40.7 20.6 98 117 A L E -ac 5 31A 0 -68,-2.2 -66,-2.7 -2,-0.4 2,-0.5 -0.967 3.2-173.7-118.2 132.7 -2.2 40.8 20.7 99 118 A I E -a 6 0A 2 -94,-2.1 -92,-2.9 -2,-0.4 2,-0.5 -0.994 9.1-158.1-126.2 123.7 -0.1 37.6 20.4 100 119 A E E +a 7 0A 64 -2,-0.5 2,-0.3 -68,-0.2 -92,-0.2 -0.901 30.4 143.5-105.6 121.9 3.7 38.0 20.8 101 120 A V - 0 0 15 -94,-2.0 -92,-0.2 -2,-0.5 -2,-0.1 -0.982 48.3 -92.3-149.9 165.5 5.7 35.1 19.3 102 121 A D > - 0 0 96 -2,-0.3 4,-2.4 -94,-0.1 5,-0.1 -0.168 52.5 -91.7 -73.4 174.8 8.9 34.4 17.5 103 122 A L H > S+ 0 0 26 -94,-0.3 4,-2.2 1,-0.2 5,-0.2 0.859 126.4 50.0 -62.6 -42.7 9.2 34.3 13.7 104 123 A A H > S+ 0 0 71 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.912 112.0 49.9 -60.4 -45.5 8.4 30.6 13.4 105 124 A G H > S+ 0 0 4 2,-0.2 4,-1.8 1,-0.2 -2,-0.2 0.894 109.5 50.9 -59.4 -40.0 5.4 31.1 15.6 106 125 A A H X S+ 0 0 0 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.950 109.7 49.7 -66.5 -45.8 4.2 34.0 13.6 107 126 A R H X S+ 0 0 117 -4,-2.2 4,-1.2 1,-0.2 -2,-0.2 0.922 110.6 50.7 -54.7 -43.6 4.5 32.0 10.3 108 127 A A H X S+ 0 0 37 -4,-2.2 4,-2.0 1,-0.2 3,-0.2 0.880 108.8 51.4 -66.6 -34.5 2.5 29.1 11.8 109 128 A I H X S+ 0 0 0 -4,-1.8 4,-3.1 1,-0.2 -1,-0.2 0.850 101.7 60.1 -72.5 -34.1 -0.3 31.5 13.0 110 129 A K H < S+ 0 0 65 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.870 109.3 44.7 -61.7 -30.7 -0.6 33.0 9.5 111 130 A K H < S+ 0 0 164 -4,-1.2 -2,-0.2 -3,-0.2 -1,-0.2 0.887 120.1 38.3 -75.2 -44.5 -1.5 29.4 8.2 112 131 A T H < S+ 0 0 62 -4,-2.0 -2,-0.2 -44,-0.4 -3,-0.2 0.774 133.3 24.0 -81.4 -24.7 -3.9 28.5 11.0 113 132 A M >< + 0 0 4 -4,-3.1 3,-2.4 -5,-0.2 -1,-0.2 -0.581 65.9 174.4-139.9 77.7 -5.5 32.1 11.3 114 133 A P T 3 S+ 0 0 78 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.707 76.8 63.6 -59.3 -25.6 -5.0 33.9 8.0 115 134 A E T 3 S+ 0 0 119 2,-0.1 -111,-0.4 -112,-0.0 2,-0.2 0.498 79.9 103.1 -77.8 -3.6 -7.1 36.9 9.1 116 135 A A S < S- 0 0 0 -3,-2.4 2,-0.6 -7,-0.2 -111,-0.2 -0.539 75.9-127.6 -72.7 143.7 -4.5 37.7 11.9 117 136 A V E -b 5 0A 19 -113,-3.0 -111,-3.0 -2,-0.2 2,-0.4 -0.887 20.1-149.9 -96.9 118.6 -2.3 40.6 10.9 118 137 A T E -b 6 0A 5 -2,-0.6 45,-2.2 -113,-0.2 2,-0.4 -0.744 13.9-169.2 -89.8 133.6 1.4 39.7 11.3 119 138 A V E -bd 7 163A 0 -113,-2.9 -111,-2.7 -2,-0.4 2,-0.6 -0.987 11.9-152.9-129.3 133.1 3.7 42.5 12.1 120 139 A F E -bd 8 164A 0 43,-2.5 45,-2.7 -2,-0.4 2,-1.0 -0.899 11.7-145.5-106.1 117.6 7.5 42.6 12.1 121 140 A L E - d 0 165A 0 -113,-3.1 45,-0.2 -2,-0.6 -108,-0.1 -0.788 26.5-166.3 -84.2 98.4 9.1 45.0 14.5 122 141 A A E - d 0 166A 4 43,-2.5 45,-3.5 -2,-1.0 -113,-0.0 -0.651 20.7-115.0 -85.4 147.1 12.2 46.1 12.5 123 142 A P - 0 0 13 0, 0.0 45,-0.2 0, 0.0 3,-0.1 -0.398 29.1-116.3 -69.8 156.9 15.3 47.9 13.9 124 143 A P S S- 0 0 51 0, 0.0 2,-0.3 0, 0.0 44,-0.1 0.801 91.7 -7.5 -69.0 -23.4 15.8 51.4 12.4 125 144 A S > - 0 0 52 1,-0.1 4,-1.8 43,-0.0 3,-0.2 -0.984 68.9-106.5-159.5 162.5 19.1 50.3 10.9 126 145 A W H > S+ 0 0 65 -2,-0.3 4,-2.9 1,-0.2 5,-0.2 0.947 119.6 56.2 -52.2 -48.7 21.5 47.4 10.8 127 146 A Q H > S+ 0 0 154 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.835 103.9 51.9 -58.2 -32.4 23.9 49.5 13.0 128 147 A D H > S+ 0 0 61 -3,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.928 113.4 43.5 -69.2 -49.2 21.3 50.0 15.7 129 148 A L H X S+ 0 0 0 -4,-1.8 4,-2.0 2,-0.2 -2,-0.2 0.923 113.8 51.6 -59.9 -46.0 20.6 46.3 16.0 130 149 A Q H X S+ 0 0 60 -4,-2.9 4,-2.5 1,-0.2 5,-0.3 0.911 105.7 54.2 -62.2 -41.8 24.3 45.4 15.8 131 150 A A H X S+ 0 0 61 -4,-2.3 4,-2.7 1,-0.2 -1,-0.2 0.884 110.5 47.6 -58.8 -38.3 25.2 47.8 18.6 132 151 A R H < S+ 0 0 90 -4,-1.4 -1,-0.2 2,-0.2 -2,-0.2 0.810 109.8 51.4 -74.6 -31.3 22.6 46.1 20.8 133 152 A L H < S+ 0 0 17 -4,-2.0 -2,-0.2 1,-0.1 -1,-0.2 0.877 115.6 42.2 -68.4 -39.4 23.9 42.6 19.9 134 153 A I H >< S+ 0 0 70 -4,-2.5 3,-2.2 -5,-0.2 5,-0.3 0.946 89.1 149.6 -71.7 -46.0 27.4 43.6 20.8 135 154 A G T 3< S- 0 0 48 -4,-2.7 -1,-0.1 -5,-0.3 -2,-0.1 -0.265 73.2 -10.9 58.7-134.2 26.1 45.5 23.8 136 155 A R T 3 S- 0 0 236 -4,-0.2 -1,-0.3 -3,-0.1 -2,-0.1 0.425 94.1-115.0 -78.2 0.7 28.5 45.6 26.8 137 156 A G S < S+ 0 0 47 -3,-2.2 -2,-0.1 -4,-0.1 -3,-0.1 0.813 71.7 138.4 71.8 30.7 30.7 43.1 25.1 138 157 A T + 0 0 128 -4,-0.3 2,-0.2 2,-0.1 -3,-0.1 0.545 52.4 75.3 -82.1 -13.8 30.2 40.4 27.8 139 158 A E S S- 0 0 73 -5,-0.3 2,-0.1 1,-0.1 0, 0.0 -0.572 87.8 -98.7-103.0 165.1 29.9 37.6 25.2 140 159 A T > - 0 0 83 -2,-0.2 4,-2.5 1,-0.1 5,-0.2 -0.350 32.3-110.2 -79.5 164.7 32.6 35.8 23.2 141 160 A A H > S+ 0 0 77 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.855 119.5 53.6 -57.3 -42.8 33.4 36.6 19.6 142 161 A D H > S+ 0 0 140 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.913 110.2 46.7 -63.8 -43.5 31.9 33.3 18.4 143 162 A V H > S+ 0 0 57 2,-0.2 4,-2.8 1,-0.2 -2,-0.2 0.967 113.7 47.7 -62.7 -45.1 28.6 34.1 20.2 144 163 A I H X S+ 0 0 31 -4,-2.5 4,-2.8 1,-0.2 -2,-0.2 0.927 111.1 51.7 -61.3 -46.2 28.4 37.6 18.8 145 164 A Q H X S+ 0 0 99 -4,-2.8 4,-2.5 1,-0.2 5,-0.2 0.905 109.7 49.4 -57.1 -45.4 29.2 36.4 15.3 146 165 A R H X S+ 0 0 184 -4,-2.1 4,-2.7 -5,-0.2 -1,-0.2 0.931 110.2 51.6 -60.6 -42.3 26.4 33.8 15.7 147 166 A R H X S+ 0 0 103 -4,-2.8 4,-2.2 1,-0.2 -2,-0.2 0.929 109.9 49.1 -59.2 -39.6 24.1 36.6 16.8 148 167 A L H X S+ 0 0 18 -4,-2.8 4,-2.0 1,-0.2 -1,-0.2 0.914 112.4 46.0 -70.8 -40.8 24.9 38.8 13.9 149 168 A D H X S+ 0 0 78 -4,-2.5 4,-1.9 1,-0.2 -1,-0.2 0.882 112.1 52.3 -66.8 -42.1 24.4 36.0 11.4 150 169 A T H X S+ 0 0 51 -4,-2.7 4,-2.8 -5,-0.2 -2,-0.2 0.937 109.5 50.8 -55.8 -40.0 21.1 35.1 13.1 151 170 A A H X S+ 0 0 3 -4,-2.2 4,-2.8 1,-0.2 -2,-0.2 0.896 107.7 50.7 -71.1 -40.6 20.0 38.7 12.9 152 171 A R H X S+ 0 0 120 -4,-2.0 4,-1.3 2,-0.2 -1,-0.2 0.904 112.6 47.4 -62.8 -42.4 20.7 39.0 9.2 153 172 A I H X S+ 0 0 129 -4,-1.9 4,-0.6 2,-0.2 3,-0.4 0.949 112.8 48.6 -62.4 -46.1 18.7 35.8 8.5 154 173 A E H >< S+ 0 0 30 -4,-2.8 3,-1.6 1,-0.2 4,-0.2 0.926 106.8 57.6 -62.1 -39.5 15.8 37.0 10.7 155 174 A L H >< S+ 0 0 30 -4,-2.8 3,-1.4 1,-0.3 -1,-0.2 0.816 97.5 60.6 -61.2 -34.3 15.8 40.3 8.9 156 175 A A H 3< S+ 0 0 84 -4,-1.3 3,-0.5 -3,-0.4 -1,-0.3 0.655 94.1 65.9 -69.1 -14.7 15.3 38.7 5.6 157 176 A A T X< S+ 0 0 15 -3,-1.6 3,-1.6 -4,-0.6 4,-0.3 0.604 76.4 90.3 -71.4 -12.6 12.0 37.2 6.9 158 177 A Q G X S+ 0 0 63 -3,-1.4 3,-1.4 1,-0.3 -1,-0.2 0.804 74.0 63.2 -67.5 -29.6 10.4 40.7 7.1 159 178 A G G 3 S+ 0 0 69 -3,-0.5 -1,-0.3 1,-0.3 -2,-0.1 0.672 96.0 61.3 -64.9 -21.6 9.0 40.7 3.6 160 179 A D G < S+ 0 0 99 -3,-1.6 -1,-0.3 -4,-0.1 -2,-0.2 0.599 86.0 92.0 -77.5 -15.7 6.7 37.8 4.4 161 180 A F S < S- 0 0 22 -3,-1.4 -42,-0.1 -4,-0.3 3,-0.1 -0.457 82.0-124.9 -79.4 154.3 4.8 39.6 7.2 162 181 A D S S+ 0 0 66 -44,-0.3 2,-0.3 1,-0.2 -43,-0.2 0.874 92.7 12.2 -64.2 -37.1 1.6 41.6 6.5 163 182 A K E -d 119 0A 95 -45,-2.2 -43,-2.5 2,-0.0 2,-0.4 -0.976 62.1-150.3-141.9 154.9 3.1 44.7 8.0 164 183 A V E -d 120 0A 57 -2,-0.3 2,-0.5 -45,-0.2 -43,-0.2 -0.984 9.1-165.1-123.4 128.2 6.5 46.1 9.1 165 184 A V E -d 121 0A 3 -45,-2.7 -43,-2.5 -2,-0.4 2,-0.5 -0.986 17.4-139.1-114.9 129.4 6.8 48.6 11.9 166 185 A V E -d 122 0A 32 -2,-0.5 2,-1.9 -45,-0.2 3,-0.4 -0.781 7.8-139.9 -91.2 125.6 10.2 50.3 12.2 167 186 A N + 0 0 28 -45,-3.5 3,-0.2 -2,-0.5 -1,-0.1 -0.384 52.9 138.0 -84.7 58.6 11.3 50.8 15.7 168 187 A R S S+ 0 0 179 -2,-1.9 2,-0.3 1,-0.3 -1,-0.2 0.814 78.3 3.1 -71.7 -29.5 12.7 54.2 15.2 169 188 A R > - 0 0 149 -3,-0.4 4,-2.0 1,-0.2 5,-0.3 -0.954 68.6-126.8-161.0 133.6 11.3 55.4 18.5 170 189 A L H > S+ 0 0 63 -2,-0.3 4,-2.7 1,-0.2 3,-0.4 0.918 106.1 51.0 -49.5 -51.9 9.4 53.8 21.3 171 190 A E H > S+ 0 0 84 1,-0.3 4,-2.1 2,-0.2 -1,-0.2 0.869 116.1 40.1 -66.6 -36.8 6.4 56.2 21.4 172 191 A S H > S+ 0 0 50 -3,-0.2 4,-2.2 2,-0.2 -1,-0.3 0.747 112.3 53.3 -80.7 -26.8 5.8 56.0 17.6 173 192 A A H X S+ 0 0 0 -4,-2.0 4,-2.0 -3,-0.4 -2,-0.2 0.914 114.1 45.6 -70.0 -42.0 6.3 52.3 17.2 174 193 A a H X S+ 0 0 0 -4,-2.7 4,-2.5 -5,-0.3 -2,-0.2 0.951 111.6 52.2 -60.4 -47.3 3.8 51.9 20.0 175 194 A A H X S+ 0 0 43 -4,-2.1 4,-2.3 -5,-0.3 -2,-0.2 0.897 107.3 51.7 -57.2 -47.5 1.5 54.5 18.3 176 195 A E H X S+ 0 0 85 -4,-2.2 4,-1.9 1,-0.2 -1,-0.2 0.903 111.0 48.5 -58.1 -41.2 1.6 52.7 15.0 177 196 A L H X S+ 0 0 0 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.884 107.0 55.4 -67.9 -38.5 0.6 49.4 16.7 178 197 A V H X S+ 0 0 34 -4,-2.5 4,-2.5 2,-0.2 -2,-0.2 0.954 108.6 48.9 -53.0 -48.5 -2.2 51.1 18.6 179 198 A S H < S+ 0 0 76 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.880 111.5 49.2 -64.1 -37.8 -3.7 52.2 15.3 180 199 A L H >< S+ 0 0 32 -4,-1.9 3,-0.9 -5,-0.2 -1,-0.2 0.906 112.4 48.5 -62.2 -39.9 -3.3 48.7 13.9 181 200 A L H 3< S+ 0 0 3 -4,-2.3 -178,-0.5 1,-0.3 -2,-0.2 0.839 120.5 33.6 -77.2 -37.2 -5.0 47.2 16.9 182 201 A V T 3< 0 0 86 -4,-2.5 -1,-0.3 1,-0.2 -2,-0.2 -0.091 360.0 360.0-106.4 37.4 -8.0 49.5 17.1 183 202 A G < 0 0 72 -3,-0.9 -1,-0.2 -5,-0.1 -2,-0.1 0.287 360.0 360.0 45.9 360.0 -8.4 50.1 13.3