==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-JUL-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSCRIPTION 17-APR-09 3H3U . COMPND 2 MOLECULE: PROBABLE TRANSCRIPTIONAL REGULATORY PROTEIN (PROB . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR P.KUMAR,D.C.JOSHI,M.AKIF,Y.AKHTER,S.E.HASNAIN,S.C.MANDE . 430 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 22104.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 327 76.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 99 23.0 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 . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.9 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 . 31 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 143 33.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 0.9 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 1 0 0 5 0 1 0 0 2 0 0 2 0 0 0 0 0 0 0 0 0 2 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 PARALLEL BRIDGES PER LADDER . 0 7 1 8 0 4 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 . 2 0 6 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 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 2 A D 0 0 162 0, 0.0 4,-0.4 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 -46.9 27.3 -5.1 28.9 2 3 A E > + 0 0 122 1,-0.2 4,-0.6 2,-0.2 3,-0.3 0.677 360.0 68.2 -79.3 -19.4 23.5 -5.3 28.6 3 4 A I H >> S+ 0 0 44 1,-0.2 3,-1.1 2,-0.2 4,-0.5 0.875 90.5 59.2 -67.8 -39.5 23.2 -1.9 30.1 4 5 A L H >4 S+ 0 0 54 1,-0.3 3,-1.0 2,-0.2 6,-0.3 0.813 97.4 61.4 -60.2 -32.2 24.8 -0.1 27.1 5 6 A A H 34 S+ 0 0 51 -4,-0.4 -1,-0.3 -3,-0.3 -2,-0.2 0.788 97.3 58.4 -66.4 -28.3 22.0 -1.5 24.8 6 7 A R H << S+ 0 0 129 -3,-1.1 -1,-0.2 -4,-0.6 -2,-0.2 0.641 80.8 113.8 -77.8 -15.2 19.4 0.4 26.9 7 8 A A S << S- 0 0 0 -3,-1.0 4,-0.3 -4,-0.5 3,-0.2 -0.168 80.1-116.4 -52.9 151.5 21.1 3.7 26.1 8 9 A G S > S+ 0 0 17 61,-0.4 3,-1.0 1,-0.2 -1,-0.1 0.883 112.2 55.1 -60.8 -42.0 19.0 6.0 24.0 9 10 A I T 3 S+ 0 0 16 1,-0.3 -1,-0.2 2,-0.1 3,-0.2 0.865 116.6 35.8 -59.9 -39.8 21.5 6.0 21.1 10 11 A F T 3 S+ 0 0 68 -6,-0.3 -1,-0.3 -3,-0.2 -2,-0.2 0.270 89.1 98.8 -99.6 9.9 21.5 2.2 20.8 11 12 A Q < 0 0 108 -3,-1.0 -1,-0.2 -4,-0.3 -2,-0.1 -0.035 360.0 360.0 -89.1 32.8 17.8 1.9 21.7 12 13 A G 0 0 80 -3,-0.2 -2,-0.1 0, 0.0 101,-0.1 -0.400 360.0 360.0-151.9 360.0 16.9 1.6 18.0 13 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 14 18 A A > 0 0 129 0, 0.0 3,-1.3 0, 0.0 4,-0.0 0.000 360.0 360.0 360.0 147.1 24.5 -6.1 16.9 15 19 A I G > + 0 0 73 1,-0.3 3,-0.7 2,-0.1 0, 0.0 0.485 360.0 79.6 -73.7 -1.1 26.2 -3.3 14.8 16 20 A A G > + 0 0 40 1,-0.2 3,-1.2 2,-0.1 -1,-0.3 0.483 64.9 90.1 -83.7 -3.0 26.5 -1.4 18.1 17 21 A A G < + 0 0 85 -3,-1.3 -1,-0.2 1,-0.3 -2,-0.1 0.576 60.2 87.7 -72.0 -8.9 29.5 -3.5 19.1 18 22 A L G < 0 0 64 -3,-0.7 -1,-0.3 -4,-0.0 -2,-0.1 0.530 360.0 360.0 -67.5 -4.2 31.8 -0.9 17.4 19 23 A T < 0 0 107 -3,-1.2 -3,-0.0 2,-0.0 0, 0.0 -0.250 360.0 360.0 -63.7 360.0 31.7 0.9 20.8 20 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 21 27 A Q 0 0 74 0, 0.0 76,-1.3 0, 0.0 74,-0.1 0.000 360.0 360.0 360.0 114.3 36.4 5.3 26.0 22 28 A P E +A 96 0A 87 0, 0.0 2,-0.3 0, 0.0 74,-0.2 -0.355 360.0 172.5 -64.1 138.0 35.6 3.6 29.4 23 29 A V E -A 95 0A 52 72,-2.8 72,-2.4 -2,-0.1 2,-0.5 -0.989 25.5-141.6-147.4 151.6 36.4 5.6 32.5 24 30 A D E -A 94 0A 71 -2,-0.3 70,-0.2 70,-0.2 68,-0.0 -0.960 16.9-168.0-121.0 117.4 35.8 5.2 36.3 25 31 A F E -A 93 0A 34 68,-3.1 68,-2.7 -2,-0.5 3,-0.1 -0.798 15.4-131.5-101.8 144.8 35.0 8.3 38.4 26 32 A P > - 0 0 70 0, 0.0 3,-1.1 0, 0.0 63,-0.1 -0.211 42.9 -69.7 -79.3 177.0 35.0 8.4 42.2 27 33 A R T 3 S+ 0 0 201 1,-0.2 63,-0.2 65,-0.1 64,-0.2 -0.300 117.2 16.5 -63.9 152.2 32.2 9.8 44.5 28 34 A G T 3 S+ 0 0 50 61,-2.0 2,-0.2 1,-0.2 -1,-0.2 0.575 88.1 149.5 61.9 10.4 31.7 13.6 44.5 29 35 A H < - 0 0 76 -3,-1.1 60,-3.0 60,-0.2 2,-0.9 -0.553 45.7-135.0 -75.9 138.4 33.7 14.0 41.3 30 36 A T E -D 88 0B 74 -2,-0.2 58,-0.2 58,-0.2 3,-0.1 -0.833 17.1-171.8 -96.2 102.1 32.7 16.8 39.0 31 37 A V E S- 0 0 20 56,-1.8 2,-0.3 -2,-0.9 -1,-0.2 0.978 73.3 -11.0 -54.9 -62.3 32.6 15.5 35.5 32 38 A F E -D 87 0B 8 55,-0.7 55,-2.6 -3,-0.1 2,-0.4 -0.975 69.3-130.3-138.0 157.1 32.1 19.0 34.0 33 39 A A > - 0 0 22 -2,-0.3 3,-1.9 53,-0.2 50,-0.3 -0.845 35.7 -93.7-110.1 144.0 31.3 22.4 35.5 34 40 A E T 3 S+ 0 0 40 -2,-0.4 50,-0.2 1,-0.2 52,-0.1 -0.329 113.0 17.7 -53.7 113.1 28.6 24.9 34.4 35 41 A G T 3 S+ 0 0 45 48,-1.5 -1,-0.2 1,-0.4 3,-0.1 -0.040 91.1 123.9 114.5 -30.8 30.3 27.2 31.9 36 42 A E S < S- 0 0 95 -3,-1.9 47,-2.5 46,-0.2 -1,-0.4 -0.101 81.0 -75.8 -54.2 159.5 33.4 25.2 31.0 37 43 A P E -G 82 0C 123 0, 0.0 2,-0.6 0, 0.0 -1,-0.2 -0.480 53.0-143.3 -59.9 123.7 34.0 24.4 27.3 38 44 A G E +G 81 0C 9 43,-2.0 43,-0.7 -2,-0.3 3,-0.0 -0.843 48.5 126.8-102.2 118.0 31.6 21.7 26.4 39 45 A D + 0 0 68 -2,-0.6 61,-0.5 41,-0.1 -1,-0.2 0.612 46.9 81.9-134.0 -39.8 32.7 19.0 24.0 40 46 A R E -B 99 0A 78 59,-0.2 2,-0.3 60,-0.1 36,-0.2 -0.249 55.1-145.3 -85.3 163.8 32.2 15.5 25.4 41 47 A L E -B 98 0A 7 57,-2.5 57,-1.3 35,-0.1 2,-0.4 -0.897 15.7-154.3-121.3 151.1 29.3 13.1 25.7 42 48 A Y E -BC 97 72A 25 30,-1.7 30,-2.5 -2,-0.3 2,-0.5 -0.979 14.8-177.1-138.7 128.0 28.6 10.7 28.6 43 49 A I E -BC 96 71A 16 53,-2.5 53,-2.4 -2,-0.4 2,-0.4 -0.984 24.9-136.1-119.7 126.1 26.8 7.4 29.0 44 50 A I E +B 95 0A 1 26,-2.6 25,-2.7 -2,-0.5 51,-0.2 -0.640 24.9 174.3 -86.2 130.9 26.6 5.8 32.5 45 51 A I E S- 0 0 36 49,-3.1 2,-0.3 1,-0.4 50,-0.2 0.837 76.6 -1.5 -93.4 -50.2 27.2 2.1 33.0 46 52 A S E S+B 94 0A 59 48,-1.7 48,-3.1 22,-0.1 -1,-0.4 -0.997 106.4 35.5-143.9 142.1 27.1 2.1 36.8 47 53 A G S S- 0 0 19 -2,-0.3 2,-0.4 46,-0.2 46,-0.2 -0.443 74.7 -83.3 108.9 176.3 26.6 4.8 39.4 48 54 A K - 0 0 29 44,-0.2 42,-1.8 43,-0.2 43,-0.9 -0.941 27.7-161.2-127.1 144.7 24.6 8.1 39.6 49 55 A V E -EF 66 89B 0 17,-3.3 17,-2.2 -2,-0.4 2,-0.5 -0.985 11.3-143.9-129.6 125.5 25.2 11.6 38.3 50 56 A K E -EF 65 88B 39 38,-3.8 38,-3.1 -2,-0.4 2,-0.5 -0.751 12.3-159.8 -85.0 127.9 23.5 14.8 39.5 51 57 A I E +EF 64 87B 13 13,-2.3 12,-2.5 -2,-0.5 13,-1.2 -0.948 23.5 165.6-107.4 124.3 22.9 17.4 36.7 52 58 A G E -EF 62 86B 3 34,-2.6 34,-3.4 -2,-0.5 2,-0.4 -0.940 27.5-157.2-139.4 160.0 22.4 20.9 38.0 53 59 A R E -E 61 0B 58 8,-2.6 8,-1.5 -2,-0.3 2,-0.2 -0.997 31.3-111.1-134.7 139.4 22.3 24.6 37.1 54 60 A R E -E 60 0B 129 -2,-0.4 6,-0.2 6,-0.2 5,-0.1 -0.471 30.6-126.2 -69.4 137.0 22.9 27.6 39.3 55 61 A A > - 0 0 6 4,-3.4 3,-2.3 -2,-0.2 -1,-0.1 -0.352 32.4 -99.9 -72.7 162.8 19.9 29.8 40.0 56 62 A P T 3 S+ 0 0 118 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.704 125.4 56.7 -58.6 -19.2 20.1 33.5 39.3 57 63 A D T 3 S- 0 0 103 2,-0.1 3,-0.1 0, 0.0 -3,-0.0 0.472 122.3-105.5 -91.3 -3.7 20.8 34.0 43.0 58 64 A G S < S+ 0 0 46 -3,-2.3 3,-0.1 1,-0.4 -4,-0.0 -0.022 75.6 135.6 106.1 -29.5 23.8 31.7 43.0 59 65 A R - 0 0 171 -5,-0.1 -4,-3.4 1,-0.1 2,-0.4 -0.223 62.5-113.6 -54.1 136.6 22.1 28.8 44.7 60 66 A E E -E 54 0B 121 -6,-0.2 2,-0.4 -3,-0.1 -6,-0.2 -0.615 36.1-162.1 -71.8 128.1 22.9 25.4 43.1 61 67 A N E -E 53 0B 14 -8,-1.5 -8,-2.6 -2,-0.4 2,-0.3 -0.964 12.9-129.1-120.6 129.2 19.6 24.0 41.7 62 68 A L E +E 52 0B 9 -2,-0.4 -10,-0.2 -10,-0.2 3,-0.1 -0.573 26.0 173.7 -80.7 133.1 19.1 20.4 40.7 63 69 A L E - 0 0 67 -12,-2.5 2,-0.3 1,-0.4 -11,-0.2 0.871 60.7 -15.5 -98.3 -66.4 17.7 19.6 37.2 64 70 A T E -E 51 0B 52 -13,-1.2 -13,-2.3 2,-0.0 2,-0.4 -0.978 51.8-137.4-143.8 152.1 17.7 15.8 36.7 65 71 A I E -E 50 0B 1 -2,-0.3 2,-0.4 -15,-0.2 -15,-0.2 -0.951 24.6-169.5-113.1 134.2 19.3 12.8 38.3 66 72 A M E +E 49 0B 23 -17,-2.2 -17,-3.3 -2,-0.4 3,-0.1 -0.969 11.3 168.1-130.9 139.7 20.7 10.1 36.0 67 73 A G > - 0 0 0 -2,-0.4 3,-1.4 1,-0.4 -23,-0.4 -0.164 51.0 -9.8-119.5-145.7 21.9 6.5 36.6 68 74 A P T 3 S+ 0 0 48 0, 0.0 -1,-0.4 0, 0.0 -23,-0.2 -0.091 125.2 13.5 -56.0 152.5 22.8 3.5 34.4 69 75 A S T 3 S+ 0 0 26 -25,-2.7 -61,-0.4 1,-0.2 2,-0.2 0.441 100.0 124.2 59.9 2.1 22.1 3.5 30.7 70 76 A D < - 0 0 35 -3,-1.4 -26,-2.6 -26,-0.2 2,-0.4 -0.620 50.1-146.2 -92.8 151.8 21.4 7.2 30.9 71 77 A M E +C 43 0A 14 -2,-0.2 2,-0.3 -28,-0.2 -28,-0.2 -0.940 17.3 175.6-123.0 139.4 23.2 9.8 28.8 72 78 A F E +C 42 0A 8 -30,-2.5 -30,-1.7 -2,-0.4 15,-0.0 -0.988 54.6 39.4-141.4 151.5 24.2 13.4 29.6 73 79 A G + 0 0 12 -2,-0.3 3,-0.3 -32,-0.2 4,-0.2 0.741 65.1 132.8 87.8 27.6 26.1 16.2 27.9 74 80 A E >> + 0 0 10 1,-0.2 3,-2.3 2,-0.2 4,-1.0 0.876 58.7 68.1 -77.5 -38.9 24.7 15.7 24.4 75 81 A L H 3> S+ 0 0 12 1,-0.3 4,-2.7 2,-0.2 -1,-0.2 0.779 89.0 68.2 -51.5 -30.1 23.9 19.4 23.7 76 82 A S H 34 S+ 0 0 5 -3,-0.3 -1,-0.3 -36,-0.2 5,-0.3 0.733 99.3 49.0 -65.5 -24.0 27.6 20.2 23.7 77 83 A I H <4 S+ 0 0 8 -3,-2.3 -1,-0.2 -4,-0.2 -2,-0.2 0.850 120.2 32.0 -83.8 -38.6 28.1 18.2 20.5 78 84 A F H < S+ 0 0 19 -4,-1.0 -2,-0.2 1,-0.2 -3,-0.1 0.837 132.1 29.9 -93.2 -37.6 25.2 19.6 18.4 79 85 A D S < S- 0 0 47 -4,-2.7 -1,-0.2 -5,-0.2 -2,-0.1 -0.645 91.3-156.4-118.3 72.0 25.1 23.2 19.8 80 86 A P + 0 0 57 0, 0.0 -3,-0.1 0, 0.0 -41,-0.1 -0.036 43.8 83.8 -50.4 147.9 28.8 23.6 20.7 81 87 A G E S-G 38 0C 28 -43,-0.7 -43,-2.0 -5,-0.3 3,-0.1 -0.976 78.5 -11.3 152.1-161.4 29.6 26.2 23.4 82 88 A P E S-G 37 0C 85 0, 0.0 2,-0.3 0, 0.0 -46,-0.2 -0.275 74.8 -97.2 -65.2 152.9 29.8 26.5 27.2 83 89 A R - 0 0 13 -47,-2.5 -48,-1.5 -50,-0.3 -47,-0.0 -0.599 26.6-154.8 -69.0 129.2 28.3 23.9 29.4 84 90 A T S S+ 0 0 30 -2,-0.3 2,-0.3 -50,-0.2 -1,-0.1 0.609 74.3 19.0 -79.8 -13.0 24.8 25.0 30.4 85 91 A S S S- 0 0 23 -52,-0.1 2,-0.4 -32,-0.1 -50,-0.3 -0.864 76.8-107.8-147.8 175.9 24.9 22.8 33.5 86 92 A S E - F 0 52B 13 -34,-3.4 -34,-2.6 -2,-0.3 2,-0.6 -0.918 20.6-150.6-115.2 141.9 27.2 21.0 36.0 87 93 A A E +DF 32 51B 0 -55,-2.6 -56,-1.8 -2,-0.4 -55,-0.7 -0.939 18.7 176.8-117.0 115.3 27.6 17.2 36.3 88 94 A T E -DF 30 50B 34 -38,-3.1 -38,-3.8 -2,-0.6 2,-0.6 -0.942 28.3-126.2-121.6 136.3 28.5 15.7 39.6 89 95 A T E - F 0 49B 2 -60,-3.0 -61,-2.0 -2,-0.4 -40,-0.3 -0.702 15.4-169.0 -82.7 119.7 28.8 12.0 40.6 90 96 A I S S+ 0 0 20 -42,-1.8 2,-0.2 -2,-0.6 -1,-0.2 0.927 76.6 2.1 -69.4 -48.0 26.7 11.1 43.6 91 97 A T S S- 0 0 60 -43,-0.9 -43,-0.2 -64,-0.2 -62,-0.1 -0.728 111.3 -50.4-127.4 178.0 28.4 7.7 44.0 92 98 A E - 0 0 115 -2,-0.2 2,-0.4 -45,-0.1 -44,-0.2 -0.273 63.9-158.1 -51.3 135.0 31.2 5.9 42.2 93 99 A V E -A 25 0A 2 -68,-2.7 -68,-3.1 -46,-0.2 2,-0.5 -0.964 21.5-165.3-128.4 136.1 30.5 6.0 38.5 94 100 A R E +AB 24 46A 99 -48,-3.1 -49,-3.1 -2,-0.4 -48,-1.7 -0.978 31.9 156.7-116.2 117.3 31.7 3.9 35.6 95 101 A A E -AB 23 44A 3 -72,-2.4 -72,-2.8 -2,-0.5 2,-0.4 -0.875 36.8-132.0-137.6 167.3 30.9 5.6 32.2 96 102 A V E -AB 22 43A 34 -53,-2.4 -53,-2.5 -2,-0.3 2,-0.2 -0.958 25.9-158.4-120.8 142.8 32.0 5.8 28.6 97 103 A S E - B 0 42A 18 -76,-1.3 2,-0.3 -2,-0.4 -55,-0.2 -0.742 11.5-174.9-121.2 166.2 32.6 9.1 26.7 98 104 A M E - B 0 41A 56 -57,-1.3 -57,-2.5 -2,-0.2 2,-0.2 -0.984 14.4-138.3-155.2 151.5 32.7 10.6 23.2 99 105 A D E > - B 0 40A 40 -2,-0.3 4,-2.6 -59,-0.2 5,-0.2 -0.690 30.0-106.9-111.3 167.0 33.6 13.9 21.5 100 106 A R H > S+ 0 0 68 -61,-0.5 4,-2.8 1,-0.2 5,-0.2 0.906 120.3 48.0 -56.4 -46.1 32.1 15.9 18.7 101 107 A D H > S+ 0 0 109 1,-0.2 4,-0.7 2,-0.2 -1,-0.2 0.822 114.5 47.0 -66.4 -31.7 34.8 15.0 16.2 102 108 A A H > S+ 0 0 33 2,-0.2 4,-1.1 -3,-0.1 -2,-0.2 0.842 115.8 44.1 -77.7 -35.4 34.5 11.3 17.2 103 109 A L H X S+ 0 0 7 -4,-2.6 4,-1.5 2,-0.2 -2,-0.2 0.883 109.2 55.4 -76.7 -41.1 30.8 11.3 16.9 104 110 A R H X S+ 0 0 139 -4,-2.8 4,-1.6 -5,-0.2 -1,-0.2 0.779 105.6 55.5 -61.7 -27.5 30.6 13.3 13.7 105 111 A S H X S+ 0 0 75 -4,-0.7 4,-1.5 -5,-0.2 -1,-0.2 0.903 105.7 48.6 -72.4 -42.1 32.9 10.6 12.2 106 112 A W H X S+ 0 0 67 -4,-1.1 4,-1.9 1,-0.2 7,-0.2 0.779 111.9 51.5 -70.1 -25.5 30.6 7.7 13.0 107 113 A I H < S+ 0 0 34 -4,-1.5 -1,-0.2 2,-0.2 -2,-0.2 0.854 103.9 55.8 -77.3 -38.2 27.7 9.7 11.5 108 114 A A H < S+ 0 0 83 -4,-1.6 -2,-0.2 1,-0.2 -1,-0.2 0.883 114.7 40.7 -59.8 -38.8 29.5 10.4 8.3 109 115 A D H < S+ 0 0 125 -4,-1.5 -2,-0.2 1,-0.3 -1,-0.2 0.863 130.8 24.8 -77.0 -39.9 30.0 6.6 7.9 110 116 A R >< - 0 0 80 -4,-1.9 3,-1.0 -5,-0.2 4,-0.3 -0.909 55.2-175.4-132.9 107.4 26.5 5.8 9.1 111 117 A P T >> S+ 0 0 83 0, 0.0 3,-0.6 0, 0.0 4,-0.6 0.520 73.8 89.6 -74.1 -4.9 23.6 8.3 8.8 112 118 A E H >> S+ 0 0 97 1,-0.2 3,-1.0 2,-0.2 4,-0.8 0.845 79.2 57.8 -60.7 -35.8 21.5 5.7 10.7 113 119 A I H <> S+ 0 0 10 -3,-1.0 4,-3.5 1,-0.3 3,-0.4 0.812 89.8 72.1 -65.7 -31.5 22.5 7.2 14.0 114 120 A S H <> S+ 0 0 4 -3,-0.6 4,-1.8 -4,-0.3 -1,-0.3 0.841 96.8 52.6 -53.4 -32.7 21.1 10.6 13.0 115 121 A E H - 0 0 72 -2,-0.5 4,-2.7 1,-0.1 5,-0.2 -0.119 31.0 -99.5 -69.7 171.2 0.1 21.6 42.4 140 146 A V H > S+ 0 0 30 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.915 123.1 44.0 -62.3 -49.1 3.1 21.0 44.7 141 147 A P H > S+ 0 0 34 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.903 114.0 53.5 -61.3 -39.9 2.0 17.7 46.3 142 148 A G H > S+ 0 0 0 1,-0.2 4,-2.0 2,-0.2 -2,-0.2 0.917 111.4 44.4 -57.7 -46.4 0.9 16.6 42.8 143 149 A R H X S+ 0 0 20 -4,-2.7 4,-2.1 2,-0.2 -1,-0.2 0.874 110.6 54.4 -67.1 -39.5 4.4 17.3 41.5 144 150 A V H X S+ 0 0 0 -4,-2.5 4,-2.0 2,-0.2 -2,-0.2 0.928 110.9 45.5 -59.5 -46.8 6.1 15.7 44.5 145 151 A A H X S+ 0 0 0 -4,-2.4 4,-2.1 1,-0.2 -1,-0.2 0.906 111.2 53.7 -62.0 -41.7 4.2 12.5 43.9 146 152 A K H X S+ 0 0 53 -4,-2.0 4,-1.3 1,-0.2 -1,-0.2 0.832 107.7 51.0 -64.1 -34.1 4.9 12.7 40.2 147 153 A Q H X S+ 0 0 32 -4,-2.1 4,-2.0 2,-0.2 -1,-0.2 0.916 109.4 49.0 -69.3 -45.4 8.7 13.0 40.9 148 154 A L H X S+ 0 0 3 -4,-2.0 4,-1.6 1,-0.2 -2,-0.2 0.881 110.6 51.7 -60.1 -39.9 8.7 9.9 43.2 149 155 A L H X S+ 0 0 38 -4,-2.1 4,-1.0 1,-0.2 -1,-0.2 0.821 109.9 49.0 -69.1 -31.3 6.8 7.9 40.6 150 156 A Q H X S+ 0 0 64 -4,-1.3 4,-0.6 2,-0.2 -1,-0.2 0.808 110.3 50.4 -77.3 -31.9 9.3 8.9 37.9 151 157 A L H X S+ 0 0 1 -4,-2.0 4,-2.5 1,-0.2 3,-0.3 0.794 107.2 55.9 -72.2 -29.3 12.2 7.9 40.2 152 158 A A H X S+ 0 0 14 -4,-1.6 4,-1.0 1,-0.2 -2,-0.2 0.797 99.8 59.1 -73.3 -29.6 10.5 4.6 40.8 153 159 A Q H < S+ 0 0 156 -4,-1.0 -1,-0.2 2,-0.2 -2,-0.2 0.771 119.5 27.9 -67.7 -26.1 10.4 3.8 37.1 154 160 A R H < S+ 0 0 95 -4,-0.6 -2,-0.2 -3,-0.3 -1,-0.2 0.760 136.5 22.5-108.1 -33.5 14.2 4.1 36.9 155 161 A F H < S+ 0 0 27 -4,-2.5 11,-1.2 -5,-0.1 2,-0.5 0.023 90.2 124.4-126.9 25.7 15.5 3.1 40.3 156 162 A G E < +H 165 0D 32 -4,-1.0 2,-0.4 9,-0.2 9,-0.2 -0.795 30.0 176.9 -99.0 125.1 12.7 1.1 41.7 157 163 A T E -H 164 0D 90 7,-2.1 7,-2.1 -2,-0.5 2,-0.2 -0.977 33.4-114.2-120.7 138.9 13.1 -2.5 43.0 158 164 A Q E +H 163 0D 128 -2,-0.4 5,-0.3 5,-0.3 2,-0.2 -0.469 31.9 179.2 -71.6 139.0 10.2 -4.5 44.6 159 165 A E E > -H 162 0D 103 3,-1.2 3,-1.1 -2,-0.2 2,-0.7 -0.724 59.9 -59.2-143.9 89.4 10.6 -5.3 48.2 160 166 A G T 3 S- 0 0 76 1,-0.3 3,-0.1 -2,-0.2 -2,-0.0 -0.659 118.5 -16.6 76.3-114.3 7.7 -7.2 49.7 161 167 A G T 3 S+ 0 0 69 -2,-0.7 2,-0.4 1,-0.1 -1,-0.3 0.742 134.0 53.5 -94.8 -29.2 4.6 -5.1 49.3 162 168 A A E < S-H 159 0D 14 -3,-1.1 -3,-1.2 47,-0.1 2,-0.5 -0.882 81.0-126.0-110.9 138.8 6.3 -1.8 48.6 163 169 A L E -HI 158 207D 37 44,-1.0 44,-1.8 -2,-0.4 2,-0.6 -0.727 24.4-133.9 -81.9 123.8 9.0 -1.1 45.9 164 170 A R E -HI 157 206D 44 -7,-2.1 -7,-2.1 -2,-0.5 2,-0.8 -0.683 17.6-163.1 -80.3 117.9 12.1 0.5 47.4 165 171 A V E -HI 156 205D 4 40,-2.9 40,-1.5 -2,-0.6 2,-0.5 -0.865 3.0-166.1-106.5 101.3 13.2 3.4 45.3 166 172 A T E + I 0 204D 49 -11,-1.2 38,-0.2 -2,-0.8 37,-0.0 -0.775 27.0 147.4 -88.6 126.0 16.8 4.3 46.1 167 173 A H - 0 0 2 36,-1.6 -1,-0.2 -2,-0.5 37,-0.1 0.522 47.7-135.4-131.3 -21.0 17.8 7.7 44.7 168 174 A D + 0 0 42 35,-1.7 2,-0.3 1,-0.2 36,-0.1 0.930 55.5 140.6 59.7 48.4 20.3 9.1 47.2 169 175 A L - 0 0 2 34,-0.5 -1,-0.2 33,-0.1 2,-0.2 -0.924 50.4-123.5-123.5 149.0 18.7 12.6 47.2 170 176 A T > - 0 0 49 -2,-0.3 4,-2.3 1,-0.1 5,-0.2 -0.489 28.9-114.4 -83.5 157.7 18.1 15.1 50.0 171 177 A Q H > S+ 0 0 70 1,-0.2 4,-0.8 2,-0.2 -1,-0.1 0.679 122.7 50.6 -67.0 -16.6 14.6 16.4 50.7 172 178 A E H > S+ 0 0 86 2,-0.2 4,-1.3 3,-0.1 -1,-0.2 0.821 106.6 52.7 -83.2 -38.1 15.9 19.7 49.6 173 179 A E H > S+ 0 0 28 1,-0.2 4,-1.6 2,-0.2 -2,-0.2 0.844 109.2 50.2 -65.6 -34.4 17.3 18.2 46.4 174 180 A I H X S+ 0 0 5 -4,-2.3 4,-2.3 2,-0.2 5,-0.2 0.890 105.4 56.9 -65.6 -40.9 13.9 16.8 45.7 175 181 A A H X>S+ 0 0 5 -4,-0.8 5,-1.9 1,-0.2 4,-1.4 0.797 106.9 49.9 -62.2 -28.3 12.4 20.2 46.3 176 182 A Q H <5S+ 0 0 52 -4,-1.3 -1,-0.2 2,-0.2 -2,-0.2 0.864 107.0 53.3 -77.0 -39.4 14.7 21.5 43.6 177 183 A L H <5S+ 0 0 23 -4,-1.6 -2,-0.2 1,-0.2 -1,-0.2 0.919 115.4 41.1 -58.9 -45.0 13.6 18.8 41.1 178 184 A V H <5S- 0 0 8 -4,-2.3 -1,-0.2 2,-0.1 -2,-0.2 0.802 106.5-130.7 -74.1 -31.2 10.0 19.8 41.7 179 185 A G T <5 + 0 0 8 -4,-1.4 2,-0.3 1,-0.3 -3,-0.2 0.860 65.0 112.6 80.4 38.8 10.8 23.5 41.7 180 186 A A S - 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