==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-MAY-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 28-JAN-13 4IY1 . COMPND 2 MOLECULE: HALOHYDRIN DEHALOGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: RHIZOBIUM RADIOBACTER; . AUTHOR R.J.FLOOR,M.SCHALLMEY,B.HAUER,M.BREUER,P.A JEKEL,H.J.WIJMA, . 499 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21751.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 368 73.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 62 12.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 0 0.0 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 . 37 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 53 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 178 35.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 2.8 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 2 0 0 0 0 0 6 3 3 0 0 0 0 2 0 0 0 2 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 2 2 6 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 . 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 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 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 S 0 0 78 0, 0.0 25,-3.0 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 120.7 97.2 29.7 1.3 2 3 A T E -a 26 0A 6 23,-0.2 72,-2.2 25,-0.1 71,-2.0 -0.936 360.0-171.9-111.3 133.7 93.8 28.9 -0.3 3 4 A A E -ab 27 74A 0 23,-2.9 25,-3.0 -2,-0.4 2,-0.5 -0.921 13.1-152.8-120.6 143.0 90.6 29.3 1.7 4 5 A I E -ab 28 75A 0 70,-2.6 72,-2.6 -2,-0.4 2,-0.5 -0.984 9.0-170.3-110.4 125.7 87.0 28.3 0.9 5 6 A V E -ab 29 76A 0 23,-2.1 25,-2.8 -2,-0.5 3,-0.4 -0.966 14.7-148.4-107.9 124.0 84.1 30.2 2.5 6 7 A T S S+ 0 0 4 70,-1.9 4,-0.2 -2,-0.5 25,-0.1 -0.414 74.5 12.3 -86.5 164.1 80.6 28.7 2.0 7 8 A N S > S- 0 0 14 1,-0.1 3,-2.2 -2,-0.1 6,-0.3 0.847 76.7-178.7 38.3 56.2 77.4 30.6 1.7 8 9 A V T 3 + 0 0 0 22,-3.2 9,-0.2 -3,-0.4 23,-0.1 0.767 68.1 60.6 -65.0 -22.3 79.4 33.8 1.3 9 10 A K T 3 S+ 0 0 68 21,-0.2 -1,-0.3 4,-0.2 2,-0.2 0.535 103.2 59.2 -79.5 -2.6 76.4 36.2 1.1 10 11 A H S X S- 0 0 47 -3,-2.2 3,-3.4 -4,-0.2 4,-0.2 -0.718 99.6 -19.8-129.6 164.0 75.1 35.3 4.5 11 12 A F T 3 S- 0 0 12 173,-1.3 3,-0.4 1,-0.3 4,-0.3 -0.023 129.2 -8.6 48.3-119.1 75.7 35.2 8.3 12 13 A G T 3> S+ 0 0 0 1,-0.2 4,-1.5 67,-0.1 -1,-0.3 0.243 109.8 103.6 -91.1 16.0 79.5 35.2 8.8 13 14 A G H <> S+ 0 0 0 -3,-3.4 4,-2.1 -6,-0.3 5,-0.2 0.872 78.6 40.2 -80.3 -39.0 80.3 34.9 5.1 14 15 A M H > S+ 0 0 35 -3,-0.4 4,-2.3 -4,-0.2 5,-0.3 0.891 113.3 53.7 -82.0 -40.7 81.3 38.3 4.0 15 16 A G H > S+ 0 0 3 -4,-0.3 4,-1.9 1,-0.2 5,-0.2 0.886 114.0 44.9 -53.3 -41.9 83.3 39.2 7.1 16 17 A S H X S+ 0 0 0 -4,-1.5 4,-2.5 2,-0.2 5,-0.3 0.946 114.6 43.7 -73.2 -49.3 85.3 36.0 6.6 17 18 A A H X S+ 0 0 0 -4,-2.1 4,-2.4 1,-0.2 -2,-0.2 0.924 118.2 45.5 -65.9 -40.5 86.0 36.1 2.9 18 19 A L H X S+ 0 0 52 -4,-2.3 4,-2.8 2,-0.2 -1,-0.2 0.916 115.1 44.7 -70.6 -45.5 86.9 39.8 3.0 19 20 A R H X S+ 0 0 58 -4,-1.9 4,-0.8 -5,-0.3 -1,-0.2 0.880 114.3 50.0 -71.7 -35.2 89.1 39.7 6.0 20 21 A L H ><>S+ 0 0 0 -4,-2.5 5,-1.7 -5,-0.2 3,-1.0 0.951 112.6 47.9 -62.3 -49.5 90.9 36.5 4.8 21 22 A S H ><5S+ 0 0 22 -4,-2.4 3,-2.9 -5,-0.3 -2,-0.2 0.963 106.7 55.9 -54.8 -53.0 91.5 38.2 1.4 22 23 A E H 3<5S+ 0 0 135 -4,-2.8 -1,-0.3 1,-0.3 -2,-0.2 0.718 106.2 53.1 -57.3 -19.8 92.8 41.3 3.0 23 24 A A T <<5S- 0 0 62 -3,-1.0 -1,-0.3 -4,-0.8 -2,-0.2 0.379 126.9 -94.0 -93.3 -7.3 95.4 39.2 4.9 24 25 A G T < 5S+ 0 0 63 -3,-2.9 -3,-0.2 1,-0.4 -2,-0.1 0.285 78.4 133.8 116.7 -14.5 96.8 37.5 1.7 25 26 A H < - 0 0 22 -5,-1.7 2,-0.7 1,-0.1 -1,-0.4 -0.430 58.9-122.0 -68.5 149.4 94.8 34.3 1.4 26 27 A T E -a 2 0A 59 -25,-3.0 -23,-2.9 -2,-0.1 2,-0.7 -0.848 34.5-153.1 -86.9 120.8 93.4 33.3 -1.9 27 28 A V E -a 3 0A 0 -2,-0.7 24,-2.2 22,-0.4 2,-0.5 -0.841 16.3-168.5-111.6 108.9 89.6 33.0 -1.2 28 29 A A E -ac 4 51A 0 -25,-3.0 -23,-2.1 -2,-0.7 2,-0.4 -0.824 20.1-154.0 -84.5 130.6 87.2 30.8 -3.2 29 30 A C E -ac 5 52A 0 22,-1.3 24,-3.0 -2,-0.5 2,-0.3 -0.879 9.4-161.7-115.6 138.2 83.6 31.5 -2.3 30 31 A H + 0 0 11 -25,-2.8 -22,-3.2 -2,-0.4 2,-0.3 -0.806 17.3 158.9-112.6 150.5 80.5 29.3 -2.5 31 32 A D - 0 0 3 24,-0.4 9,-0.0 22,-0.3 -2,-0.0 -0.945 46.9-121.0-166.6 151.8 76.9 30.4 -2.5 32 33 A E S > S+ 0 0 140 -2,-0.3 3,-1.4 1,-0.2 -1,-0.1 0.939 114.0 55.8 -63.9 -38.5 73.5 29.0 -3.5 33 34 A S G > S+ 0 0 24 1,-0.3 3,-3.2 2,-0.2 7,-0.3 0.866 85.3 78.8 -63.5 -34.0 73.0 31.9 -5.9 34 35 A F G 3 + 0 0 1 1,-0.3 -1,-0.3 5,-0.2 -2,-0.1 0.463 68.9 89.1 -59.7 5.1 76.3 31.2 -7.7 35 36 A K G < S+ 0 0 148 -3,-1.4 2,-0.5 1,-0.1 -1,-0.3 0.722 82.8 69.3 -68.0 -16.0 74.3 28.5 -9.4 36 37 A H S <> S- 0 0 96 -3,-3.2 4,-3.2 1,-0.2 5,-0.2 -0.885 76.4-147.7-112.0 120.4 73.6 31.4 -11.8 37 38 A Q H > S+ 0 0 148 -2,-0.5 4,-3.2 1,-0.2 5,-0.3 0.912 103.0 51.8 -44.3 -51.5 76.2 32.9 -14.1 38 39 A D H > S+ 0 0 111 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.924 112.7 43.4 -55.2 -47.9 74.6 36.3 -13.8 39 40 A E H > S+ 0 0 84 -6,-0.3 4,-1.8 1,-0.2 -1,-0.2 0.917 115.4 51.7 -65.4 -40.8 74.6 36.2 -10.0 40 41 A L H X S+ 0 0 34 -4,-3.2 4,-2.9 -7,-0.3 -2,-0.2 0.936 111.2 44.7 -56.9 -50.5 78.1 34.8 -10.0 41 42 A E H X S+ 0 0 107 -4,-3.2 4,-3.6 1,-0.2 5,-0.3 0.940 107.2 57.2 -76.2 -35.4 79.5 37.5 -12.3 42 43 A A H X S+ 0 0 49 -4,-2.3 4,-2.6 -5,-0.3 -1,-0.2 0.927 112.0 45.0 -52.7 -46.6 77.8 40.4 -10.5 43 44 A F H X S+ 0 0 11 -4,-1.8 4,-1.8 2,-0.2 -2,-0.2 0.969 112.1 50.2 -59.9 -57.9 79.6 39.1 -7.3 44 45 A A H >< S+ 0 0 35 -4,-2.9 3,-0.6 1,-0.2 -2,-0.2 0.936 113.4 47.6 -45.4 -51.3 83.0 38.6 -9.2 45 46 A E H 3< S+ 0 0 158 -4,-3.6 -1,-0.2 1,-0.2 -2,-0.2 0.906 113.3 45.7 -59.5 -46.8 82.6 42.2 -10.5 46 47 A T H 3< S+ 0 0 90 -4,-2.6 -1,-0.2 -5,-0.3 -2,-0.2 0.744 126.0 32.6 -68.6 -17.2 81.8 43.7 -7.2 47 48 A Y X< + 0 0 73 -4,-1.8 3,-0.6 -3,-0.6 -1,-0.3 -0.736 64.0 169.8-146.2 76.5 84.6 41.8 -5.5 48 49 A P T 3 S+ 0 0 111 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.711 78.6 59.9 -74.0 -19.0 87.6 41.3 -7.8 49 50 A Q T 3 S+ 0 0 95 2,-0.0 -22,-0.4 -5,-0.0 2,-0.1 0.806 97.3 71.9 -75.7 -28.5 89.8 40.0 -5.0 50 51 A L S < S- 0 0 6 -3,-0.6 -22,-0.2 -6,-0.2 -3,-0.1 -0.448 73.6-142.5 -86.8 158.5 87.4 37.0 -4.3 51 52 A I E -c 28 0A 63 -24,-2.2 -22,-1.3 -2,-0.1 -2,-0.0 -0.736 16.3-156.5-125.3 82.8 86.9 34.0 -6.6 52 53 A P E -c 29 0A 17 0, 0.0 2,-0.3 0, 0.0 -22,-0.2 -0.332 9.2-156.4 -59.1 131.1 83.2 32.9 -6.6 53 54 A M - 0 0 22 -24,-3.0 -22,-0.3 2,-0.1 -19,-0.1 -0.750 15.0-148.4-103.5 164.4 82.7 29.3 -7.6 54 55 A S + 0 0 60 -2,-0.3 -1,-0.1 -24,-0.1 -23,-0.1 0.782 61.4 109.1-104.6 -31.2 79.6 27.7 -9.1 55 56 A E - 0 0 54 5,-0.1 -24,-0.4 1,-0.1 -2,-0.1 -0.025 43.8-171.5 -47.3 154.2 79.8 24.2 -7.6 56 57 A Q + 0 0 26 -26,-0.1 -1,-0.1 1,-0.1 -21,-0.0 0.697 54.3 70.9-128.6 -24.8 77.2 23.3 -5.0 57 58 A E S > S- 0 0 111 1,-0.1 4,-3.5 53,-0.0 5,-0.3 -0.713 79.3-115.6-116.3 147.5 78.1 20.0 -3.4 58 59 A P H > S+ 0 0 15 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.823 109.0 40.8 -52.7 -56.1 81.0 19.2 -1.1 59 60 A V H > S+ 0 0 86 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.960 120.6 45.7 -62.6 -40.0 83.0 16.7 -3.0 60 61 A E H > S+ 0 0 88 1,-0.2 4,-3.1 2,-0.2 5,-0.2 0.920 113.6 48.5 -71.4 -41.6 82.6 18.7 -6.2 61 62 A L H X S+ 0 0 2 -4,-3.5 4,-2.4 2,-0.2 5,-0.2 0.938 111.4 49.7 -61.6 -47.3 83.3 22.1 -4.6 62 63 A I H X S+ 0 0 5 -4,-2.7 4,-2.4 -5,-0.3 -2,-0.2 0.948 115.4 43.8 -57.3 -44.4 86.5 20.8 -2.9 63 64 A E H X S+ 0 0 119 -4,-2.5 4,-2.1 2,-0.2 -2,-0.2 0.912 110.0 54.4 -72.7 -41.1 87.7 19.3 -6.2 64 65 A A H X S+ 0 0 17 -4,-3.1 4,-2.5 1,-0.2 5,-0.2 0.952 114.0 43.3 -50.8 -51.4 86.8 22.4 -8.3 65 66 A V H X S+ 0 0 0 -4,-2.4 4,-2.6 1,-0.2 5,-0.5 0.896 109.8 55.2 -64.6 -40.7 88.9 24.5 -5.8 66 67 A T H X S+ 0 0 40 -4,-2.4 4,-1.2 -5,-0.2 -1,-0.2 0.845 113.7 43.0 -66.5 -28.7 91.7 22.0 -5.7 67 68 A S H < S+ 0 0 101 -4,-2.1 -2,-0.2 -3,-0.2 -1,-0.2 0.976 116.2 44.2 -74.7 -66.5 92.0 22.2 -9.5 68 69 A A H < S+ 0 0 68 -4,-2.5 -2,-0.2 1,-0.2 -3,-0.2 0.865 135.0 16.9 -39.1 -47.2 91.6 25.9 -10.0 69 70 A L H < S- 0 0 47 -4,-2.6 -1,-0.2 -5,-0.2 -3,-0.2 0.468 99.6-116.2-127.5 -5.1 94.0 26.7 -7.1 70 71 A G S < S+ 0 0 44 -4,-1.2 2,-0.3 -5,-0.5 -4,-0.2 0.056 78.9 1.9 102.5 -26.0 96.0 23.6 -6.3 71 72 A H - 0 0 74 -6,-0.4 2,-0.6 -68,-0.0 47,-0.0 -0.947 63.2-113.6-179.4 161.1 94.9 22.8 -2.8 72 73 A V + 0 0 0 -2,-0.3 -69,-0.2 1,-0.1 3,-0.1 -0.962 31.9 163.0-115.4 113.6 92.6 23.7 0.2 73 74 A D + 0 0 26 -71,-2.0 52,-2.1 -2,-0.6 2,-0.4 0.780 68.2 39.9 -90.1 -36.9 94.4 24.9 3.3 74 75 A I E -bd 3 125A 0 -72,-2.2 -70,-2.6 50,-0.2 2,-0.6 -0.974 59.4-169.0-129.5 119.9 91.4 26.6 5.0 75 76 A L E -bd 4 126A 0 50,-2.5 52,-3.5 -2,-0.4 2,-0.6 -0.949 3.6-178.0-106.9 120.2 87.8 25.5 5.3 76 77 A V E -bd 5 127A 0 -72,-2.6 -70,-1.9 -2,-0.6 2,-1.2 -0.951 9.6-164.0-115.5 101.9 85.2 28.0 6.7 77 78 A S E - d 0 128A 0 50,-2.9 52,-2.5 -2,-0.6 2,-1.2 -0.798 5.8-173.3 -90.2 97.2 81.9 26.2 6.8 78 79 A N E - d 0 129A 0 -2,-1.2 2,-0.3 50,-0.2 -68,-0.1 -0.744 15.0-170.4 -95.3 83.9 79.5 29.1 7.2 79 80 A D - 0 0 4 -2,-1.2 2,-0.3 50,-1.0 -67,-0.1 -0.656 8.2-178.8 -92.5 144.6 76.4 27.1 7.7 80 81 A I + 0 0 28 -2,-0.3 -73,-0.0 22,-0.2 104,-0.0 -0.962 9.6 168.4-138.8 140.5 72.8 28.6 7.7 81 82 A A - 0 0 5 -2,-0.3 2,-0.2 22,-0.1 18,-0.0 -0.968 46.3 -88.1-143.6 159.7 69.3 27.5 8.3 82 83 A P - 0 0 91 0, 0.0 2,-1.2 0, 0.0 102,-0.0 -0.445 35.9-142.1 -63.0 122.6 65.9 29.3 8.8 83 84 A V + 0 0 50 -2,-0.2 2,-0.6 2,-0.0 102,-0.0 -0.776 32.4 170.1 -90.6 87.4 65.4 29.9 12.5 84 85 A E - 0 0 105 -2,-1.2 2,-0.5 2,-0.0 60,-0.1 -0.919 26.5-139.9-109.8 117.4 61.7 29.2 12.9 85 86 A W + 0 0 130 -2,-0.6 56,-0.2 56,-0.1 55,-0.1 -0.578 36.2 149.2 -76.7 115.0 60.1 29.0 16.4 86 87 A R - 0 0 81 54,-0.6 56,-0.3 -2,-0.5 2,-0.1 -0.961 53.2 -98.6-131.7 150.9 57.4 26.3 16.8 87 88 A P >> - 0 0 31 0, 0.0 3,-1.4 0, 0.0 4,-0.5 -0.520 45.4-105.7 -62.0 153.0 56.5 24.3 19.9 88 89 A I G >4 S+ 0 0 0 1,-0.3 3,-0.9 2,-0.2 274,-0.1 0.799 121.1 48.3 -54.2 -37.4 58.2 20.9 19.8 89 90 A D G 34 S+ 0 0 34 1,-0.2 -1,-0.3 272,-0.1 277,-0.1 0.775 100.4 66.7 -79.3 -21.4 55.0 19.0 18.9 90 91 A K G <4 S+ 0 0 126 -3,-1.4 -1,-0.2 2,-0.1 2,-0.2 0.576 91.8 84.1 -69.4 -11.3 54.2 21.5 16.1 91 92 A Y S << S- 0 0 18 -3,-0.9 2,-0.4 -4,-0.5 3,-0.0 -0.613 75.4-132.4 -85.6 160.2 57.2 20.3 14.2 92 93 A A >> - 0 0 48 -2,-0.2 3,-1.6 1,-0.1 4,-0.9 -0.834 24.2-121.3-101.1 149.1 57.5 17.3 12.0 93 94 A V H >> S+ 0 0 31 -2,-0.4 4,-2.3 1,-0.3 3,-1.0 0.871 113.4 62.7 -56.7 -35.5 60.5 15.0 12.5 94 95 A E H 3> S+ 0 0 103 1,-0.3 4,-1.8 2,-0.2 -1,-0.3 0.786 96.3 58.4 -61.1 -28.6 61.5 15.7 8.9 95 96 A D H <> S+ 0 0 50 -3,-1.6 4,-1.7 2,-0.2 -1,-0.3 0.762 106.1 48.7 -67.2 -36.3 62.0 19.4 9.8 96 97 A Y H S+ 0 0 4 -4,-3.0 5,-2.2 1,-0.2 4,-1.8 0.878 110.4 52.9 -63.7 -32.2 70.4 18.7 11.0 101 102 A E H <>S+ 0 0 71 -4,-2.1 5,-1.4 -5,-0.2 -1,-0.2 0.929 114.7 40.7 -71.0 -41.3 71.2 18.2 7.4 102 103 A A H <5S+ 0 0 34 -4,-2.4 -22,-0.2 1,-0.2 -2,-0.2 0.859 127.0 30.5 -73.1 -37.9 71.9 21.9 6.9 103 104 A L H <5S+ 0 0 0 -4,-2.5 -2,-0.2 -5,-0.2 -1,-0.2 0.547 134.0 16.2-102.3 -11.2 73.7 22.6 10.2 104 105 A Q T X5S+ 0 0 0 -4,-1.8 4,-1.5 -5,-0.2 -3,-0.2 0.638 122.1 46.2-136.7 -51.4 75.5 19.4 11.0 105 106 A I H > S+ 0 0 0 0, 0.0 4,-3.1 0, 0.0 5,-0.2 0.919 114.2 55.0 -63.5 -36.5 80.0 20.7 7.7 108 109 A F H X S+ 0 0 0 -4,-1.5 4,-3.0 2,-0.2 -2,-0.2 0.946 109.0 49.0 -51.3 -46.1 80.8 17.1 8.4 109 110 A A H X S+ 0 0 10 -4,-2.6 4,-1.9 2,-0.2 -1,-0.2 0.915 112.3 46.7 -69.6 -39.4 80.7 16.5 4.5 110 111 A L H X S+ 0 0 5 -4,-2.5 4,-1.7 2,-0.2 5,-0.3 0.975 114.3 48.2 -63.3 -45.7 82.9 19.4 3.8 111 112 A A H X S+ 0 0 1 -4,-3.1 4,-1.8 1,-0.2 -2,-0.2 0.884 111.8 49.6 -59.4 -47.3 85.4 18.3 6.6 112 113 A N H X S+ 0 0 27 -4,-3.0 4,-0.5 -5,-0.2 -1,-0.2 0.847 109.8 52.3 -65.1 -27.2 85.4 14.7 5.2 113 114 A A H < S+ 0 0 22 -4,-1.9 4,-0.2 -5,-0.2 -2,-0.2 0.816 119.2 32.8 -77.2 -30.6 86.0 16.0 1.7 114 115 A V H X S+ 0 0 0 -4,-1.7 4,-1.8 -5,-0.1 3,-0.3 0.667 98.4 87.1-101.8 -15.3 89.1 18.1 2.6 115 116 A A H X S+ 0 0 0 -4,-1.8 4,-3.0 -5,-0.3 5,-0.2 0.868 82.9 50.8 -57.4 -52.8 90.4 15.9 5.4 116 117 A S H X S+ 0 0 51 -4,-0.5 4,-2.1 1,-0.2 -1,-0.2 0.887 111.6 49.2 -65.3 -30.3 92.6 13.4 3.6 117 118 A Q H > S+ 0 0 18 -3,-0.3 4,-1.5 -4,-0.2 -1,-0.2 0.879 113.1 45.8 -72.6 -40.0 94.5 16.1 1.6 118 119 A M H X>S+ 0 0 0 -4,-1.8 5,-2.2 2,-0.2 4,-0.7 0.899 112.4 52.7 -63.7 -43.8 95.1 18.2 4.8 119 120 A K H ><5S+ 0 0 27 -4,-3.0 3,-0.5 -5,-0.2 -2,-0.2 0.898 104.3 56.7 -59.6 -38.7 96.2 15.0 6.6 120 121 A R H 3<5S+ 0 0 183 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.944 114.7 36.0 -59.6 -51.1 98.7 14.2 3.7 121 122 A R H 3<5S- 0 0 84 -4,-1.5 -1,-0.3 2,-0.2 -2,-0.2 0.519 106.4-126.5 -75.5 -7.8 100.6 17.5 4.1 122 123 A K T <<5S+ 0 0 101 -4,-0.7 2,-0.3 -3,-0.5 -3,-0.2 0.954 76.8 98.6 55.3 44.8 100.1 17.6 7.8 123 124 A S < + 0 0 40 -5,-2.2 2,-0.2 -6,-0.1 -2,-0.2 -0.933 36.1 90.8-163.0 149.2 98.6 21.0 7.5 124 125 A G - 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