==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-MAR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 19-MAR-09 3GON . COMPND 2 MOLECULE: PHOSPHOMEVALONATE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS PNEUMONIAE; . AUTHOR J.L.ANDREASSI,P.W.BILDER,M.W.VETTING,S.L.RODERICK,T.S.LEYH . 329 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14324.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 230 69.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 5 1.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 56 17.0 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 22 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 18 5.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 118 35.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.8 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 1 0 3 0 1 0 0 1 1 0 2 0 1 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 PARALLEL BRIDGES PER LADDER . 1 1 0 2 1 3 0 0 0 1 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 0 1 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 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 0 131 0, 0.0 2,-0.4 0, 0.0 38,-0.2 0.000 360.0 360.0 360.0 148.8 32.0 49.3 -9.8 2 2 A I E -A 38 0A 68 36,-2.5 36,-2.4 115,-0.0 2,-0.4 -0.959 360.0-155.6-119.0 136.4 32.8 46.6 -7.3 3 3 A A E +A 37 0A 58 -2,-0.4 2,-0.3 34,-0.2 34,-0.2 -0.920 14.4 173.6-116.6 140.5 31.4 43.1 -7.7 4 4 A V E -A 36 0A 22 32,-1.9 32,-2.6 -2,-0.4 2,-0.3 -0.871 9.6-159.6-134.3 168.0 30.8 40.5 -5.0 5 5 A K E -A 35 0A 82 -2,-0.3 2,-0.3 30,-0.2 30,-0.2 -0.988 4.3-158.8-149.6 156.2 29.2 37.1 -4.8 6 6 A T E -A 34 0A 2 28,-2.4 28,-2.7 -2,-0.3 149,-0.1 -0.988 17.0-131.5-136.9 145.8 27.7 34.7 -2.3 7 7 A C E - 0 0 0 147,-0.4 2,-0.2 -2,-0.3 26,-0.1 -0.120 19.5-116.1 -85.4-174.6 27.1 30.9 -2.5 8 8 A G E -A 30 0A 0 22,-2.9 22,-2.1 145,-0.1 2,-0.3 -0.464 25.2-137.0-111.9-173.9 24.0 28.8 -1.7 9 9 A K E -A 29 0A 21 95,-2.6 2,-0.3 20,-0.3 20,-0.2 -0.995 14.4-169.2-150.2 155.5 23.4 26.2 0.9 10 10 A L E -A 28 0A 2 18,-2.1 18,-2.6 -2,-0.3 2,-0.1 -0.950 26.0-126.9-147.3 121.4 21.9 22.7 1.6 11 11 A Y E -A 27 0A 22 -2,-0.3 16,-0.2 16,-0.2 3,-0.1 -0.403 18.7-175.8 -65.7 141.1 21.4 21.0 4.9 12 12 A W E S- 0 0 4 14,-3.2 2,-0.3 1,-0.5 15,-0.2 0.706 70.8 -14.5-103.8 -36.0 22.8 17.6 5.3 13 13 A A E S+A 26 0A 1 13,-1.6 13,-2.6 245,-0.0 -1,-0.5 -0.982 106.5 58.0-163.9 156.3 21.4 17.0 8.8 14 14 A G > + 0 0 5 -2,-0.3 4,-2.2 11,-0.2 13,-0.1 0.417 59.3 163.2 100.8 0.1 19.9 18.7 11.7 15 15 A E T 4 + 0 0 5 1,-0.2 2,-2.4 2,-0.2 -1,-0.2 -0.187 68.4 1.3 -54.8 145.5 16.9 20.3 10.0 16 16 A Y T >4 S+ 0 0 9 1,-0.2 3,-1.8 208,-0.0 4,-0.3 -0.293 122.6 70.5 70.5 -51.8 14.0 21.5 12.3 17 17 A A G >4 S+ 0 0 0 -2,-2.4 3,-2.2 1,-0.3 -1,-0.2 0.893 87.1 67.5 -58.4 -37.1 15.9 20.6 15.4 18 18 A I G 3< S+ 0 0 4 -4,-2.2 -1,-0.3 1,-0.3 5,-0.2 0.642 82.2 75.8 -58.8 -15.2 18.3 23.4 14.7 19 19 A L G < S+ 0 0 14 -3,-1.8 -1,-0.3 2,-0.1 148,-0.2 0.774 82.0 78.8 -68.4 -25.6 15.4 25.8 15.4 20 20 A E S X S- 0 0 77 -3,-2.2 3,-1.6 -4,-0.3 144,-0.2 -0.695 98.9-102.2 -85.5 134.8 15.9 25.2 19.1 21 21 A P T 3 S+ 0 0 61 0, 0.0 144,-0.2 0, 0.0 145,-0.1 -0.252 104.3 23.4 -56.9 138.0 18.9 27.1 20.7 22 22 A G T 3 S+ 0 0 26 142,-2.1 143,-0.1 1,-0.3 -4,-0.1 0.386 92.9 129.2 88.5 -4.7 22.0 25.0 21.2 23 23 A Q < - 0 0 15 -3,-1.6 141,-1.6 -5,-0.2 2,-0.3 -0.232 51.6-123.0 -78.8 172.1 21.1 22.4 18.6 24 24 A L E + B 0 163A 18 139,-0.2 2,-0.3 -3,-0.1 139,-0.2 -0.906 24.7 176.3-122.5 148.7 23.4 21.2 15.8 25 25 A A E - B 0 162A 0 137,-1.8 137,-3.0 -2,-0.3 2,-0.6 -0.991 23.6-140.9-146.7 146.3 23.2 21.1 12.1 26 26 A L E -AB 13 161A 0 -13,-2.6 -14,-3.2 -2,-0.3 -13,-1.6 -0.960 29.4-176.0-110.2 116.1 25.6 20.0 9.3 27 27 A I E -AB 11 160A 0 133,-2.6 133,-2.9 -2,-0.6 2,-0.4 -0.961 13.0-149.2-123.8 130.4 25.2 22.4 6.4 28 28 A K E -A 10 0A 8 -18,-2.6 -18,-2.1 -2,-0.4 131,-0.2 -0.803 14.1-129.6-102.1 133.7 26.9 22.2 3.0 29 29 A D E -A 9 0A 20 -2,-0.4 -20,-0.3 -20,-0.2 130,-0.1 -0.503 17.4-153.8 -77.4 144.1 27.9 25.2 0.8 30 30 A I E -A 8 0A 1 -22,-2.1 -22,-2.9 -2,-0.2 2,-2.4 -0.974 13.0-138.8-121.8 118.8 26.8 25.1 -2.9 31 31 A P E + 0 0 44 0, 0.0 2,-0.5 0, 0.0 -24,-0.1 -0.284 65.6 117.2 -76.9 58.0 28.9 27.1 -5.4 32 32 A I E - 0 0 44 -2,-2.4 2,-0.3 72,-0.1 -2,-0.2 -1.000 61.5-139.5-119.2 119.5 25.9 28.4 -7.4 33 33 A Y E - 0 0 50 -2,-0.5 2,-0.4 -26,-0.1 -26,-0.2 -0.678 27.9-156.5-104.0 145.0 26.2 32.1 -6.9 34 34 A M E -A 6 0A 4 -28,-2.7 -28,-2.4 -2,-0.3 2,-0.3 -0.850 34.9-159.6 -97.5 139.3 24.0 35.2 -6.3 35 35 A R E -AC 5 92A 97 57,-3.2 57,-2.8 -2,-0.4 2,-0.3 -0.925 12.8-166.4-127.9 154.2 26.0 38.2 -7.6 36 36 A A E -AC 4 91A 0 -32,-2.6 -32,-1.9 -2,-0.3 2,-0.4 -0.981 10.4-161.2-139.9 150.6 26.1 41.9 -7.0 37 37 A E E +AC 3 90A 78 53,-2.3 53,-2.8 -2,-0.3 2,-0.3 -0.993 20.1 178.9-127.3 133.8 27.5 45.1 -8.6 38 38 A I E +AC 2 89A 1 -36,-2.4 -36,-2.5 -2,-0.4 2,-0.3 -0.995 9.4 157.7-141.9 145.0 27.7 48.2 -6.5 39 39 A A E - C 0 88A 30 49,-1.6 49,-3.0 -2,-0.3 2,-0.1 -0.975 44.7 -97.7-159.9 150.5 29.0 51.8 -7.1 40 40 A F E + C 0 87A 74 -2,-0.3 47,-0.3 47,-0.3 2,-0.2 -0.445 51.8 163.7 -69.7 149.5 28.4 55.2 -5.6 41 41 A S - 0 0 48 45,-2.0 3,-0.1 -2,-0.1 -1,-0.0 -0.803 50.8 -91.9-149.9-170.8 25.9 57.3 -7.7 42 42 A D S S+ 0 0 152 -2,-0.2 2,-0.3 1,-0.1 45,-0.1 0.538 105.3 19.0 -94.4 -5.2 23.7 60.4 -7.4 43 43 A S S S- 0 0 69 42,-0.1 2,-0.4 2,-0.0 -1,-0.1 -0.972 90.9 -93.0-154.5 157.0 20.6 58.6 -6.2 44 44 A Y + 0 0 48 -2,-0.3 2,-0.4 42,-0.2 44,-0.2 -0.628 45.8 172.0 -77.7 124.9 19.8 55.2 -4.6 45 45 A R E -d 88 0A 145 42,-2.0 44,-3.1 -2,-0.4 2,-0.4 -0.997 7.9-177.3-136.4 130.2 18.9 52.6 -7.1 46 46 A I E +dE 89 55A 0 9,-2.8 9,-2.1 -2,-0.4 2,-0.4 -0.991 3.7 175.2-131.3 125.9 18.4 48.9 -6.3 47 47 A Y E -d 90 0A 86 42,-2.6 44,-3.3 -2,-0.4 2,-0.4 -0.993 7.8-177.1-134.7 131.5 17.6 46.2 -8.9 48 48 A S E > -d 91 0A 8 5,-0.5 3,-2.3 -2,-0.4 5,-0.3 -0.989 29.6-134.1-123.0 132.5 17.3 42.5 -8.4 49 49 A D T 3 S+ 0 0 41 42,-2.5 43,-0.1 -2,-0.4 -1,-0.0 0.486 98.4 80.8 -68.5 4.6 16.7 40.2 -11.4 50 50 A M T 3 S+ 0 0 103 41,-0.2 -1,-0.3 2,-0.0 2,-0.2 0.708 100.0 42.6 -76.7 -19.0 14.1 38.4 -9.4 51 51 A F S < S- 0 0 32 -3,-2.3 3,-0.0 2,-0.1 -4,-0.0 -0.669 77.8-129.1-121.1 173.7 11.8 41.3 -10.3 52 52 A D S S+ 0 0 145 -2,-0.2 2,-0.3 2,-0.0 -3,-0.1 0.047 86.8 48.4-113.5 26.9 11.0 43.5 -13.3 53 53 A F S S- 0 0 73 -5,-0.3 -5,-0.5 2,-0.0 2,-0.2 -0.979 70.1-131.9-158.1 156.9 11.4 46.9 -11.8 54 54 A A - 0 0 24 -2,-0.3 2,-0.3 -7,-0.1 -7,-0.2 -0.708 19.6-165.4-110.1 163.8 14.0 48.8 -9.6 55 55 A V B -E 46 0A 21 -9,-2.1 -9,-2.8 -2,-0.2 2,-0.1 -0.830 13.0-137.2-138.9 173.4 13.4 50.9 -6.5 56 56 A D - 0 0 52 2,-0.3 -11,-0.1 -2,-0.3 4,-0.1 -0.170 58.4 -65.3-111.6-148.6 15.2 53.4 -4.4 57 57 A L S S+ 0 0 62 -13,-0.2 3,-0.1 -2,-0.1 -12,-0.1 0.598 98.0 110.5 -82.3 -9.0 15.3 53.4 -0.5 58 58 A R S S- 0 0 180 1,-0.1 -2,-0.3 0, 0.0 9,-0.0 -0.506 87.6 -88.3 -67.4 126.8 11.6 54.2 -0.2 59 59 A P + 0 0 126 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.026 52.9 169.8 -39.7 131.0 9.9 51.0 1.2 60 60 A N > - 0 0 39 -3,-0.1 4,-0.6 1,-0.1 3,-0.2 -0.973 33.0-136.9-145.7 129.4 8.7 48.4 -1.2 61 61 A P T >4 S+ 0 0 110 0, 0.0 3,-0.8 0, 0.0 4,-0.4 0.873 102.9 54.2 -56.9 -42.5 7.5 44.9 -0.2 62 62 A D T 34 S+ 0 0 81 1,-0.2 3,-0.3 2,-0.1 4,-0.2 0.917 120.5 34.0 -57.7 -42.2 9.3 43.0 -3.0 63 63 A Y T 3> S+ 0 0 0 -3,-0.2 4,-3.0 1,-0.2 3,-0.4 0.327 84.1 110.6 -96.2 6.2 12.6 44.6 -1.9 64 64 A S H S+ 0 0 26 -4,-0.4 4,-1.5 -3,-0.3 -1,-0.2 0.928 114.7 42.5 -62.8 -42.9 14.6 42.2 2.7 66 66 A I H > S+ 0 0 8 -3,-0.4 4,-2.2 2,-0.2 -2,-0.2 0.912 115.9 48.6 -68.7 -43.5 17.3 44.1 0.7 67 67 A Q H X S+ 0 0 20 -4,-3.0 4,-2.2 1,-0.2 -2,-0.2 0.883 110.4 51.0 -66.0 -37.4 16.2 47.5 1.9 68 68 A E H X S+ 0 0 70 -4,-2.7 4,-2.4 -5,-0.3 -1,-0.2 0.848 108.9 52.5 -67.3 -33.1 16.2 46.3 5.5 69 69 A T H X S+ 0 0 0 -4,-1.5 4,-2.4 -5,-0.2 -2,-0.2 0.927 109.7 48.0 -67.3 -44.5 19.7 44.9 5.0 70 70 A I H X S+ 0 0 2 -4,-2.2 4,-1.8 1,-0.2 -2,-0.2 0.891 110.5 53.3 -61.5 -40.2 20.9 48.3 3.7 71 71 A A H X S+ 0 0 57 -4,-2.2 4,-1.4 2,-0.2 -2,-0.2 0.931 109.3 46.7 -62.7 -47.0 19.2 50.0 6.7 72 72 A L H X S+ 0 0 5 -4,-2.4 4,-2.1 1,-0.2 3,-0.3 0.917 111.3 52.5 -62.0 -40.9 21.0 47.8 9.2 73 73 A M H X S+ 0 0 0 -4,-2.4 4,-3.2 1,-0.2 5,-0.3 0.827 100.6 61.8 -64.9 -29.5 24.3 48.4 7.3 74 74 A G H X S+ 0 0 15 -4,-1.8 4,-1.6 1,-0.2 -1,-0.2 0.917 107.2 45.2 -61.1 -39.9 23.7 52.1 7.5 75 75 A D H X S+ 0 0 87 -4,-1.4 4,-2.1 -3,-0.3 -2,-0.2 0.917 112.6 50.4 -69.4 -41.6 23.8 51.7 11.3 76 76 A F H X S+ 0 0 2 -4,-2.1 4,-1.9 1,-0.2 -2,-0.2 0.954 109.6 49.9 -60.2 -51.3 26.9 49.5 11.2 77 77 A L H <>S+ 0 0 0 -4,-3.2 5,-3.9 1,-0.2 -1,-0.2 0.870 107.9 55.3 -56.1 -36.9 28.8 52.0 9.0 78 78 A A H ><5S+ 0 0 55 -4,-1.6 3,-2.4 -5,-0.3 -1,-0.2 0.939 104.7 52.2 -61.5 -46.1 27.8 54.7 11.4 79 79 A V H 3<5S+ 0 0 73 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.880 110.6 49.5 -55.8 -38.7 29.4 52.7 14.2 80 80 A R T 3<5S- 0 0 105 -4,-1.9 -1,-0.3 2,-0.2 -2,-0.2 0.171 126.5-103.1 -88.0 18.1 32.5 52.5 12.1 81 81 A G T < 5S+ 0 0 56 -3,-2.4 2,-0.3 1,-0.2 -3,-0.2 0.626 83.0 121.4 73.3 15.0 32.4 56.3 11.4 82 82 A Q < - 0 0 83 -5,-3.9 2,-0.4 -6,-0.2 -1,-0.2 -0.860 51.2-142.9-114.5 147.5 31.0 56.1 7.9 83 83 A N - 0 0 132 -2,-0.3 2,-0.1 -3,-0.1 -8,-0.1 -0.893 25.4-112.5-109.1 135.7 27.8 57.6 6.5 84 84 A L - 0 0 46 -2,-0.4 -10,-0.0 -10,-0.2 3,-0.0 -0.404 39.2-173.5 -63.6 137.0 25.6 55.8 3.9 85 85 A R - 0 0 127 -2,-0.1 -42,-0.1 -42,-0.0 -43,-0.1 -0.929 37.2 -72.9-130.6 155.8 25.7 57.6 0.6 86 86 A P + 0 0 43 0, 0.0 -45,-2.0 0, 0.0 2,-0.3 -0.168 59.4 167.5 -50.8 133.7 23.7 57.1 -2.7 87 87 A F E -C 40 0A 0 -47,-0.3 -42,-2.0 -45,-0.1 2,-0.5 -0.962 34.7-126.6-145.5 158.7 24.8 54.0 -4.5 88 88 A S E -Cd 39 45A 46 -49,-3.0 -49,-1.6 -2,-0.3 2,-0.4 -0.946 28.6-169.6-109.0 129.7 23.4 51.9 -7.4 89 89 A L E -Cd 38 46A 2 -44,-3.1 -42,-2.6 -2,-0.5 2,-0.5 -0.984 7.9-171.0-126.8 127.3 23.1 48.2 -6.6 90 90 A A E -Cd 37 47A 26 -53,-2.8 -53,-2.3 -2,-0.4 2,-0.5 -0.972 3.0-169.8-118.9 129.8 22.4 45.4 -9.0 91 91 A I E +Cd 36 48A 2 -44,-3.3 -42,-2.5 -2,-0.5 2,-0.3 -0.976 18.2 156.6-120.7 125.1 21.7 41.8 -7.8 92 92 A Y E +C 35 0A 89 -57,-2.8 -57,-3.2 -2,-0.5 3,-0.1 -0.917 36.0 72.9-143.5 170.0 21.6 39.0 -10.3 93 93 A G - 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0 0 6 129,-0.5 129,-2.9 -2,-0.2 2,-0.5 -0.930 44.5-115.8-174.3 150.5 32.7 10.5 -2.2 201 201 A D E -HI 303 328C 41 102,-2.3 102,-2.8 -2,-0.3 2,-0.6 -0.813 23.4-154.0 -95.7 131.8 30.4 12.0 -4.7 202 202 A F E -HI 302 327C 0 125,-3.3 125,-2.1 -2,-0.5 2,-0.4 -0.940 16.6-171.7-107.7 120.3 27.8 14.6 -3.4 203 203 A L E -HI 301 326C 0 98,-2.3 98,-2.1 -2,-0.6 2,-0.5 -0.906 14.3-155.0-117.6 144.3 24.7 14.8 -5.6 204 204 A V E -HI 300 325C 0 121,-2.4 120,-1.9 -2,-0.4 121,-0.9 -0.966 8.3-164.3-119.6 118.6 21.8 17.3 -5.5 205 205 A G E -HI 299 323C 0 94,-2.3 94,-2.1 -2,-0.5 2,-0.5 -0.904 6.7-154.2-106.7 118.5 18.4 16.2 -6.9 206 206 A W E -HI 298 322C 3 116,-3.4 116,-2.4 -2,-0.6 92,-0.2 -0.792 8.5-166.0 -94.2 126.3 15.9 18.9 -7.5 207 207 A T - 0 0 8 90,-2.5 -1,-0.1 -2,-0.5 91,-0.1 0.501 30.8-133.6 -86.6 -4.8 12.3 17.9 -7.5 208 208 A K + 0 0 98 89,-0.2 2,-0.5 1,-0.2 90,-0.1 0.730 68.6 119.8 58.1 25.2 11.1 21.1 -9.1 209 209 A E - 0 0 65 88,-0.3 88,-2.8 -107,-0.1 -1,-0.2 -0.959 64.7-128.7-121.9 108.7 8.3 21.5 -6.6 210 210 A V - 0 0 68 -2,-0.5 2,-0.5 86,-0.2 -108,-0.1 -0.343 22.8-167.8 -64.0 128.7 8.7 24.8 -4.7 211 211 A A - 0 0 5 -2,-0.1 2,-0.7 -110,-0.1 82,-0.1 -0.973 16.0-139.1-121.7 121.7 8.6 24.6 -0.9 212 212 A V > - 0 0 61 -2,-0.5 4,-2.2 1,-0.2 3,-0.4 -0.692 9.6-153.3 -82.1 113.2 8.2 27.8 1.3 213 213 A S H > S+ 0 0 64 -2,-0.7 4,-2.7 1,-0.2 5,-0.2 0.887 92.2 49.8 -52.1 -50.3 10.6 27.5 4.3 214 214 A S H > S+ 0 0 46 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.854 111.5 50.7 -62.0 -33.2 8.6 29.8 6.6 215 215 A H H > S+ 0 0 116 -3,-0.4 4,-1.7 2,-0.2 -1,-0.2 0.909 111.1 47.0 -70.1 -43.4 5.4 27.9 5.8 216 216 A M H X S+ 0 0 28 -4,-2.2 4,-2.3 2,-0.2 5,-0.2 0.937 115.5 46.1 -63.5 -46.5 6.9 24.5 6.5 217 217 A V H X S+ 0 0 15 -4,-2.7 4,-2.7 1,-0.2 5,-0.2 0.938 109.1 54.8 -62.0 -48.0 8.4 25.7 9.8 218 218 A Q H < S+ 0 0 95 -4,-2.5 4,-0.3 -5,-0.2 -1,-0.2 0.862 116.9 36.9 -54.9 -38.1 5.2 27.4 10.9 219 219 A Q H < S+ 0 0 127 -4,-1.7 -1,-0.2 -5,-0.1 -2,-0.2 0.790 123.3 39.3 -87.1 -29.1 3.2 24.2 10.5 220 220 A I H >< S+ 0 0 2 -4,-2.3 3,-1.9 -5,-0.2 4,-0.4 0.707 91.1 82.6 -96.3 -21.3 5.8 21.6 11.7 221 221 A K G >< S+ 0 0 87 -4,-2.7 3,-1.5 1,-0.3 -1,-0.1 0.835 86.0 60.9 -54.4 -34.4 7.5 23.4 14.6 222 222 A Q G 3 S+ 0 0 162 -4,-0.3 -1,-0.3 1,-0.3 -2,-0.1 0.741 96.3 61.8 -65.8 -21.1 4.7 22.3 17.0 223 223 A N G < S+ 0 0 73 -3,-1.9 2,-0.3 -4,-0.1 -1,-0.3 0.604 78.3 111.7 -79.0 -12.2 5.5 18.7 16.2 224 224 A I < + 0 0 27 -3,-1.5 2,-0.3 -4,-0.4 -208,-0.0 -0.479 43.5 172.0 -68.5 122.0 9.0 19.1 17.7 225 225 A N > - 0 0 89 -2,-0.3 4,-1.9 1,-0.0 3,-0.4 -0.825 45.4-101.5-125.7 168.7 9.5 17.2 20.9 226 226 A Q H > S+ 0 0 112 -2,-0.3 4,-2.9 1,-0.2 5,-0.3 0.838 116.9 59.7 -60.2 -37.0 12.5 16.4 23.1 227 227 A N H > S+ 0 0 129 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.927 109.1 46.0 -57.2 -43.6 13.0 12.9 21.9 228 228 A F H > S+ 0 0 14 -3,-0.4 4,-2.9 2,-0.2 5,-0.2 0.921 112.4 49.9 -64.0 -46.6 13.5 14.3 18.4 229 229 A L H X S+ 0 0 15 -4,-1.9 4,-2.3 2,-0.2 -2,-0.2 0.935 113.7 44.4 -59.4 -48.3 15.8 17.1 19.6 230 230 A T H X S+ 0 0 60 -4,-2.9 4,-2.3 1,-0.2 5,-0.2 0.951 116.1 46.5 -62.6 -49.6 18.1 14.7 21.5 231 231 A S H X S+ 0 0 41 -4,-2.4 4,-2.2 -5,-0.3 -2,-0.2 0.892 112.1 51.0 -61.1 -41.3 18.2 12.1 18.8 232 232 A S H X S+ 0 0 7 -4,-2.9 4,-2.6 2,-0.2 -1,-0.2 0.941 109.5 49.8 -62.1 -47.7 18.8 14.7 16.1 233 233 A K H X S+ 0 0 93 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.926 112.3 47.4 -57.6 -47.1 21.8 16.2 18.0 234 234 A E H X S+ 0 0 116 -4,-2.3 4,-2.9 1,-0.2 -1,-0.2 0.886 111.8 51.6 -61.5 -39.5 23.4 12.8 18.6 235 235 A T H X S+ 0 0 8 -4,-2.2 4,-2.3 2,-0.2 -1,-0.2 0.877 108.6 49.7 -66.8 -39.7 22.9 12.0 14.9 236 236 A V H X S+ 0 0 1 -4,-2.6 4,-2.5 2,-0.2 5,-0.2 0.943 113.1 47.1 -65.1 -44.8 24.5 15.2 13.7 237 237 A V H X S+ 0 0 54 -4,-2.3 4,-2.6 1,-0.2 -2,-0.2 0.947 114.3 46.7 -60.3 -48.7 27.5 14.5 16.0 238 238 A S H X S+ 0 0 45 -4,-2.9 4,-2.2 1,-0.2 -1,-0.2 0.854 112.2 50.6 -63.1 -35.5 27.8 10.9 14.9 239 239 A L H X S+ 0 0 2 -4,-2.3 4,-2.1 2,-0.2 -1,-0.2 0.904 110.7 48.8 -68.5 -41.5 27.5 11.9 11.2 240 240 A V H X S+ 0 0 9 -4,-2.5 4,-2.6 1,-0.2 5,-0.2 0.933 112.3 48.6 -63.5 -45.1 30.2 14.5 11.6 241 241 A E H X S+ 0 0 91 -4,-2.6 4,-2.1 1,-0.2 -2,-0.2 0.902 110.1 52.1 -61.8 -39.2 32.5 12.0 13.4 242 242 A A H X>S+ 0 0 4 -4,-2.2 5,-2.4 2,-0.2 4,-0.7 0.879 111.6 46.4 -65.0 -38.0 31.8 9.4 10.6 243 243 A L H <5S+ 0 0 1 -4,-2.1 -46,-2.8 3,-0.2 3,-0.3 0.906 114.9 46.2 -69.7 -42.7 32.8 11.9 7.9 244 244 A E H <5S+ 0 0 88 -4,-2.6 -2,-0.2 -48,-0.3 -1,-0.2 0.781 115.8 45.7 -71.6 -26.9 35.9 13.0 9.8 245 245 A Q H <5S- 0 0 107 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.556 109.6-127.2 -90.6 -9.8 36.8 9.4 10.4 246 246 A G T <5 + 0 0 24 -4,-0.7 2,-0.7 -3,-0.3 -3,-0.2 0.881 52.5 152.6 67.7 41.8 36.1 8.5 6.8 247 247 A K >< - 0 0 87 -5,-2.4 4,-1.9 1,-0.2 3,-0.4 -0.854 26.0-170.8-109.1 101.0 33.7 5.6 7.5 248 248 A S H > S+ 0 0 30 -2,-0.7 4,-2.7 1,-0.2 5,-0.2 0.903 84.9 52.8 -53.4 -49.2 31.2 5.1 4.6 249 249 A E H > S+ 0 0 98 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.847 110.2 47.2 -60.9 -34.6 29.1 2.6 6.4 250 250 A K H > S+ 0 0 98 -3,-0.4 4,-2.6 2,-0.2 -1,-0.2 0.839 110.7 53.2 -75.6 -31.3 28.6 4.8 9.5 251 251 A I H X S+ 0 0 0 -4,-1.9 4,-2.5 2,-0.2 5,-0.3 0.934 109.1 48.6 -66.2 -45.8 27.8 7.8 7.2 252 252 A I H X S+ 0 0 27 -4,-2.7 4,-1.9 1,-0.2 -2,-0.2 0.923 112.4 50.7 -59.2 -43.4 25.1 5.7 5.5 253 253 A E H X S+ 0 0 92 -4,-1.8 4,-1.9 -5,-0.2 -2,-0.2 0.950 112.6 43.1 -60.7 -51.5 23.8 4.7 8.9 254 254 A Q H X S+ 0 0 23 -4,-2.6 4,-2.8 2,-0.2 -1,-0.2 0.851 111.0 53.6 -67.9 -35.1 23.6 8.2 10.3 255 255 A V H X S+ 0 0 4 -4,-2.5 4,-2.5 1,-0.2 -1,-0.2 0.905 110.1 50.3 -65.6 -36.6 22.1 9.8 7.2 256 256 A E H X S+ 0 0 70 -4,-1.9 4,-2.3 -5,-0.3 -2,-0.2 0.883 110.1 49.0 -67.6 -36.7 19.4 7.1 7.4 257 257 A V H X S+ 0 0 50 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.940 110.8 50.9 -65.7 -45.6 18.7 7.9 11.1 258 258 A A H X S+ 0 0 8 -4,-2.8 4,-1.9 1,-0.2 -2,-0.2 0.924 111.2 48.7 -55.9 -46.8 18.5 11.6 10.2 259 259 A S H X S+ 0 0 4 -4,-2.5 4,-2.5 1,-0.2 -1,-0.2 0.925 110.2 50.2 -60.9 -45.8 16.0 10.8 7.5 260 260 A K H X S+ 0 0 143 -4,-2.3 4,-1.9 1,-0.2 -1,-0.2 0.834 107.5 54.5 -63.1 -33.2 13.9 8.6 9.7 261 261 A L H X S+ 0 0 35 -4,-2.1 4,-1.7 2,-0.2 -1,-0.2 0.905 110.0 47.2 -66.7 -40.4 13.8 11.3 12.4 262 262 A L H X S+ 0 0 5 -4,-1.9 4,-1.9 2,-0.2 7,-0.2 0.914 110.4 51.5 -66.1 -42.9 12.5 13.8 9.8 263 263 A E H < S+ 0 0 67 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.860 111.4 48.4 -62.4 -36.0 9.9 11.3 8.5 264 264 A G H < S+ 0 0 70 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.820 106.3 57.9 -73.5 -31.0 8.7 10.8 12.1 265 265 A L H < S- 0 0 12 -4,-1.7 2,-0.3 1,-0.3 -2,-0.2 0.910 124.9 -9.2 -65.7 -44.9 8.5 14.5 12.7 266 266 A S >X - 0 0 8 -4,-1.9 3,-1.1 -5,-0.1 4,-0.5 -0.948 44.1-143.7-160.8 138.1 6.1 15.2 9.9 267 267 A T T 34 S+ 0 0 121 -2,-0.3 -4,-0.1 1,-0.2 -1,-0.1 0.559 101.0 69.6 -74.2 -8.5 4.5 13.5 6.9 268 268 A D T 34 S+ 0 0 99 1,-0.2 -1,-0.2 -52,-0.1 27,-0.1 0.649 84.4 68.3 -83.9 -16.9 4.7 16.8 5.1 269 269 A I T <4 S+ 0 0 0 -3,-1.1 26,-2.9 -7,-0.2 2,-0.8 0.946 94.6 57.0 -69.3 -47.5 8.5 16.7 4.8 270 270 A Y < - 0 0 10 -4,-0.5 -1,-0.2 24,-0.2 24,-0.0 -0.759 69.1-170.1 -92.8 110.8 8.7 13.8 2.4 271 271 A T > - 0 0 21 -2,-0.8 4,-2.5 25,-0.1 5,-0.2 -0.519 43.3 -99.6 -85.7 162.7 6.8 14.4 -0.8 272 272 A P H > S+ 0 0 104 0, 0.0 4,-2.3 0, 0.0 5,-0.1 0.881 125.7 47.4 -52.6 -39.2 6.4 11.3 -3.1 273 273 A L H > S+ 0 0 26 2,-0.2 4,-2.0 1,-0.2 5,-0.1 0.873 110.5 49.6 -73.4 -34.9 9.3 12.6 -5.2 274 274 A L H > S+ 0 0 0 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.878 112.4 50.1 -68.8 -33.7 11.6 13.3 -2.3 275 275 A R H X S+ 0 0 81 -4,-2.5 4,-2.0 2,-0.2 -2,-0.2 0.924 110.5 48.3 -68.5 -44.2 10.8 9.8 -1.0 276 276 A Q H X S+ 0 0 92 -4,-2.3 4,-1.6 -5,-0.2 -1,-0.2 0.853 106.2 60.4 -62.8 -35.4 11.5 8.3 -4.4 277 277 A L H < S+ 0 0 0 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.911 111.1 37.7 -60.0 -43.4 14.8 10.3 -4.5 278 278 A K H >< S+ 0 0 27 -4,-1.6 3,-1.2 1,-0.2 10,-0.3 0.791 110.3 60.5 -80.8 -26.2 16.1 8.6 -1.3 279 279 A E H >< S+ 0 0 81 -4,-2.0 3,-1.6 1,-0.2 4,-0.3 0.821 89.9 72.0 -69.0 -28.6 14.7 5.1 -2.2 280 280 A A T 3< S+ 0 0 9 -4,-1.6 -1,-0.2 1,-0.3 -2,-0.1 0.602 99.9 47.0 -61.7 -11.1 16.8 5.1 -5.3 281 281 A S T X S+ 0 0 4 -3,-1.2 3,-1.9 1,-0.1 5,-0.5 0.417 77.2 105.7-112.1 0.6 19.9 4.6 -3.1 282 282 A Q T < S+ 0 0 97 -3,-1.6 -2,-0.1 1,-0.3 -1,-0.1 0.732 88.3 36.9 -54.9 -29.3 18.6 1.8 -0.8 283 283 A D T 3 S+ 0 0 105 -4,-0.3 -1,-0.3 -3,-0.1 2,-0.2 0.223 105.9 88.7-109.8 16.0 20.7 -1.0 -2.4 284 284 A L S < S- 0 0 23 -3,-1.9 2,-2.0 2,-0.3 -3,-0.1 -0.626 88.8-108.4-111.8 167.2 23.8 1.1 -3.2 285 285 A Q S S+ 0 0 101 -2,-0.2 19,-3.3 20,-0.1 20,-0.4 -0.511 101.2 75.4 -87.5 63.2 27.0 2.1 -1.4 286 286 A A E -J 303 0C 2 -2,-2.0 2,-0.3 -5,-0.5 -2,-0.3 -0.947 66.5-150.2-162.2 168.1 25.4 5.5 -1.2 287 287 A V E -J 302 0C 5 15,-2.0 15,-2.3 -2,-0.3 2,-0.3 -0.997 9.6-171.7-151.5 149.5 22.7 7.2 0.8 288 288 A A E +J 301 0C 6 -10,-0.3 2,-0.3 -2,-0.3 13,-0.2 -0.937 7.9 164.3-142.0 163.5 20.1 10.0 0.3 289 289 A K E -J 300 0C 0 11,-2.0 11,-2.8 -2,-0.3 -33,-0.1 -0.974 44.9 -75.8-166.9 166.1 17.6 12.1 2.1 290 290 A S E -J 299 0C 0 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.334 45.3-142.2 -64.3 154.0 15.5 15.2 1.9 291 291 A S > - 0 0 4 7,-1.9 3,-0.5 -278,-0.0 7,-0.4 -0.980 56.0 -12.7-128.3 122.5 17.4 18.5 2.4 292 292 A G T 3 S- 0 0 14 -2,-0.4 3,-0.1 1,-0.2 -277,-0.1 -0.707 124.0 -16.1 97.2-146.5 16.0 21.5 4.3 293 293 A A T 3 S- 0 0 16 -2,-0.3 -1,-0.2 1,-0.2 -81,-0.1 0.670 86.9-149.2 -71.5 -14.5 12.4 22.0 5.3 294 294 A G < + 0 0 1 -3,-0.5 -1,-0.2 4,-0.2 -24,-0.2 -0.367 61.2 114.9 72.5-162.0 11.4 19.2 2.8 295 295 A G S S- 0 0 20 -26,-2.9 2,-0.3 -27,-0.1 -83,-0.1 0.561 101.0 -32.5 76.6 7.0 8.0 19.6 1.2 296 296 A G S S+ 0 0 0 -27,-0.4 -86,-0.2 2,-0.1 -2,-0.1 -0.990 101.0 86.5 147.1-148.3 9.7 20.1 -2.2 297 297 A D S S- 0 0 10 -88,-2.8 -90,-2.5 -2,-0.3 -88,-0.3 -0.252 86.0 -15.8 56.0-135.1 13.0 21.6 -3.3 298 298 A C E -H 206 0C 1 -7,-0.4 -7,-1.9 -92,-0.2 2,-0.3 -0.619 41.0-156.5-109.7 164.6 16.0 19.3 -3.2 299 299 A G E -HJ 205 290C 0 -94,-2.1 -94,-2.3 -9,-0.2 2,-0.3 -0.830 21.7-142.9-124.1 159.2 17.2 16.0 -1.8 300 300 A I E -HJ 204 289C 2 -11,-2.8 -11,-2.0 -2,-0.3 2,-0.3 -0.910 12.4-167.6-127.2 156.6 20.9 15.2 -1.3 301 301 A A E -HJ 203 288C 0 -98,-2.1 -98,-2.3 -2,-0.3 2,-0.4 -0.991 13.1-157.2-143.3 150.3 23.0 12.1 -1.7 302 302 A L E -HJ 202 287C 3 -15,-2.3 -15,-2.0 -2,-0.3 2,-0.4 -0.995 18.2-167.3-127.3 120.2 26.5 10.9 -0.8 303 303 A S E -HJ 201 286C 0 -102,-2.8 -102,-2.3 -2,-0.4 -17,-0.3 -0.923 12.6-162.1-114.2 136.6 27.9 8.0 -2.9 304 304 A F + 0 0 35 -19,-3.3 2,-0.3 -2,-0.4 -18,-0.1 0.415 68.3 29.3-101.7 1.1 30.9 6.0 -2.0 305 305 A D S > S- 0 0 67 -20,-0.4 4,-2.0 1,-0.1 3,-0.2 -0.987 78.4-109.0-154.9 156.1 31.9 4.3 -5.3 306 306 A A H > S+ 0 0 82 -2,-0.3 4,-2.2 1,-0.2 5,-0.2 0.865 115.0 51.7 -51.1 -44.8 31.8 4.9 -9.0 307 307 A Q H > S+ 0 0 108 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.905 108.5 50.4 -63.0 -42.8 29.2 2.2 -9.7 308 308 A S H > S+ 0 0 6 -3,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.909 110.8 50.0 -63.0 -40.4 26.8 3.5 -7.0 309 309 A T H X S+ 0 0 7 -4,-2.0 4,-2.4 2,-0.2 -1,-0.2 0.914 110.8 49.2 -65.4 -41.6 27.0 7.0 -8.4 310 310 A K H X S+ 0 0 114 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.953 114.6 43.7 -63.1 -49.6 26.3 5.9 -11.9 311 311 A T H X S+ 0 0 33 -4,-2.5 4,-2.6 1,-0.2 5,-0.2 0.917 113.0 52.0 -62.0 -44.5 23.2 3.8 -10.9 312 312 A L H X S+ 0 0 0 -4,-2.7 4,-2.6 -5,-0.2 5,-0.2 0.924 110.3 49.1 -58.7 -44.4 21.9 6.5 -8.6 313 313 A K H X S+ 0 0 69 -4,-2.4 4,-2.5 -5,-0.2 -1,-0.2 0.914 110.6 50.2 -61.5 -43.1 22.2 9.1 -11.4 314 314 A N H X S+ 0 0 89 -4,-2.2 4,-2.3 2,-0.2 -1,-0.2 0.915 111.9 48.0 -62.3 -43.2 20.4 6.8 -13.8 315 315 A R H X S+ 0 0 82 -4,-2.6 4,-1.3 2,-0.2 -2,-0.2 0.920 112.4 47.4 -64.0 -45.4 17.6 6.2 -11.4 316 316 A W H <>S+ 0 0 3 -4,-2.6 5,-2.0 2,-0.2 4,-0.5 0.897 110.1 55.6 -61.9 -38.9 17.1 9.9 -10.6 317 317 A A H ><5S+ 0 0 66 -4,-2.5 3,-1.2 1,-0.2 -2,-0.2 0.948 110.3 43.4 -57.2 -51.4 17.2 10.5 -14.3 318 318 A D H 3<5S+ 0 0 145 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.694 107.9 62.7 -68.2 -20.1 14.3 8.1 -14.9 319 319 A L T 3<5S- 0 0 46 -4,-1.3 -1,-0.2 -5,-0.2 -2,-0.2 0.506 114.2-110.5 -85.4 -5.0 12.5 9.5 -11.9 320 320 A G T < 5S+ 0 0 57 -3,-1.2 2,-0.4 -4,-0.5 -3,-0.2 0.590 72.2 141.3 86.1 8.4 12.1 13.0 -13.3 321 321 A I < - 0 0 9 -5,-2.0 2,-0.5 -6,-0.2 -1,-0.3 -0.726 48.1-134.3 -87.4 131.9 14.6 14.3 -10.7 322 322 A E E -I 206 0C 43 -116,-2.4 -116,-3.4 -2,-0.4 2,-1.4 -0.753 9.6-133.6 -90.2 125.9 16.9 17.0 -12.0 323 323 A L E +I 205 0C 59 -2,-0.5 -118,-0.2 -118,-0.2 3,-0.1 -0.646 32.8 174.5 -77.4 98.1 20.6 16.6 -11.1 324 324 A L E - 0 0 22 -120,-1.9 2,-0.3 -2,-1.4 -1,-0.2 0.842 59.4 -0.1 -75.5 -36.9 21.1 20.2 -10.0 325 325 A Y E -I 204 0C 43 -121,-0.9 -121,-2.4 -3,-0.2 2,-0.3 -0.995 57.1-171.6-155.4 149.6 24.7 19.9 -8.7 326 326 A Q E +I 203 0C 100 -2,-0.3 2,-0.3 -123,-0.2 -123,-0.2 -0.996 9.3 173.5-145.3 146.6 27.4 17.4 -8.3 327 327 A E E -I 202 0C 51 -125,-2.1 -125,-3.3 -2,-0.3 2,-0.8 -0.996 33.5-127.8-154.5 146.3 30.7 17.5 -6.5 328 328 A R E I 201 0C 188 -2,-0.3 -127,-0.2 -127,-0.2 -129,-0.0 -0.889 360.0 360.0 -94.6 110.8 33.6 15.2 -5.6 329 329 A I 0 0 35 -129,-2.9 -129,-0.5 -2,-0.8 -2,-0.0 -0.328 360.0 360.0 -59.2 360.0 34.0 15.8 -1.8