==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=27-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE (SERINE ESTERASE) 07-OCT-94 1ESD . COMPND 2 MOLECULE: ESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES SCABIEI; . AUTHOR Y.WEI,J.L.SCHOTTEL,U.DEREWENDA,L.SWENSON,S.PATKAR, . 302 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12876.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 204 67.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 21 7.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 13 4.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 14 4.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 47 15.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 84 27.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 2.3 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 3 0 0 0 1 0 1 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 1 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 2 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 PARALLEL BRIDGES PER LADDER . 2 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 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 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 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 4 A D 0 0 189 0, 0.0 51,-0.5 0, 0.0 2,-0.0 0.000 360.0 360.0 360.0 128.1 58.7 34.4 6.6 2 5 A P E -a 52 0A 65 0, 0.0 51,-0.2 0, 0.0 49,-0.0 -0.315 360.0-148.6 -63.9 151.0 58.9 32.8 3.2 3 6 A V E -a 53 0A 15 49,-1.2 51,-1.7 2,-0.0 90,-0.1 -0.901 23.1-131.5-116.3 90.3 58.5 28.9 3.4 4 7 A P E -a 54 0A 13 0, 0.0 90,-1.3 0, 0.0 91,-1.0 -0.237 36.5-172.5 -46.4 126.1 60.7 27.8 0.4 5 8 A T E -ab 55 95A 0 49,-2.2 51,-3.0 89,-0.2 52,-0.9 -0.991 23.4-163.4-129.8 143.1 58.4 25.3 -1.5 6 9 A V E -ab 57 96A 0 89,-2.2 91,-1.6 -2,-0.4 2,-0.4 -0.972 9.1-159.1-122.8 134.3 58.8 22.9 -4.4 7 10 A F E +ab 58 97A 2 50,-1.6 52,-2.4 -2,-0.4 2,-0.3 -0.888 22.9 163.5-110.5 132.7 55.7 21.6 -6.3 8 11 A F + 0 0 2 89,-1.8 52,-0.3 -2,-0.4 91,-0.3 -0.796 15.7 87.1-139.8 177.1 56.2 18.3 -8.2 9 12 A G - 0 0 0 50,-0.3 52,-1.6 -2,-0.3 91,-0.2 -0.824 58.9 -66.5 126.9-166.1 54.0 15.7 -9.7 10 13 A D S >> S- 0 0 2 89,-1.4 3,-2.6 -2,-0.3 4,-2.4 -0.128 74.3 -48.0-113.6-158.4 51.9 14.5 -12.7 11 14 A S H 3>>S+ 0 0 13 1,-0.3 5,-1.6 2,-0.2 4,-1.4 0.762 129.4 59.5 -59.7 -21.6 48.8 15.6 -14.7 12 15 A Y H 345S+ 0 0 24 2,-0.2 -1,-0.3 3,-0.2 26,-0.2 0.554 114.0 36.3 -82.3 -7.1 46.7 16.0 -11.5 13 16 A T H <45S+ 0 0 0 -3,-2.6 -2,-0.2 86,-0.2 25,-0.2 0.617 120.0 45.3-109.9 -39.0 49.2 18.6 -10.1 14 17 A A H <5S- 0 0 0 -4,-2.4 20,-2.3 23,-0.1 -2,-0.2 0.762 106.7-135.6 -71.8 -32.7 50.0 20.3 -13.4 15 18 A N T ><5 - 0 0 0 -4,-1.4 3,-2.3 -5,-0.3 -3,-0.2 0.965 14.6-147.6 67.8 64.3 46.2 20.3 -14.1 16 19 A F T 3 -E 34 0B 9 13,-0.3 3,-0.6 14,-0.1 13,-0.3 -0.512 14.0-119.1 -86.4 148.9 49.5 26.8 -19.9 22 25 A T T 3 S+ 0 0 30 11,-3.3 11,-0.3 1,-0.2 9,-0.2 -0.626 100.4 25.3 -88.4 159.2 52.8 28.1 -18.5 23 26 A N T > S+ 0 0 78 -2,-0.2 3,-2.9 2,-0.1 6,-0.3 0.729 74.6 167.2 52.9 34.7 55.8 27.9 -21.0 24 27 A Q T < S+ 0 0 124 -3,-0.6 -2,-0.1 1,-0.3 -1,-0.1 0.857 76.9 36.2 -35.3 -54.9 53.3 28.0 -24.0 25 28 A D T 3 S+ 0 0 163 4,-0.1 -1,-0.3 3,-0.1 2,-0.3 0.080 109.5 63.5 -94.0 15.5 56.2 28.5 -26.2 26 29 A S S X S- 0 0 67 -3,-2.9 3,-1.5 1,-0.0 4,-0.2 -0.746 99.3 -80.1-132.9-171.7 59.1 26.5 -24.8 27 30 A E G > S+ 0 0 92 -2,-0.3 3,-1.4 1,-0.3 53,-0.1 0.822 123.4 62.5 -61.0 -32.0 59.8 22.8 -24.3 28 31 A R G > >S+ 0 0 54 1,-0.3 3,-1.6 2,-0.2 5,-0.5 0.373 75.6 95.9 -78.7 10.5 57.8 22.6 -21.0 29 32 A G G X 5S+ 0 0 8 -3,-1.5 3,-1.2 1,-0.3 -1,-0.3 0.904 78.3 59.6 -60.9 -42.8 54.8 23.5 -23.2 30 33 A W G < 5S+ 0 0 82 -3,-1.4 -1,-0.3 1,-0.2 -2,-0.2 0.300 85.3 74.2 -75.8 10.1 54.2 19.7 -23.3 31 34 A a G < 5S- 0 0 1 -3,-1.6 31,-1.8 -9,-0.2 -1,-0.2 0.660 92.0-143.4 -89.6 -20.8 53.8 19.4 -19.6 32 35 A F T < 5 + 0 0 27 -3,-1.2 2,-0.8 -4,-0.4 -14,-0.3 0.944 33.9 173.4 54.1 48.8 50.4 21.1 -20.0 33 36 A Q < - 0 0 16 -5,-0.5 -11,-3.3 -11,-0.3 -1,-0.2 -0.762 26.2-137.0 -89.8 104.2 51.0 22.9 -16.7 34 37 A A B > -E 21 0B 0 -20,-2.3 3,-0.8 -2,-0.8 -13,-0.3 -0.350 9.6-131.8 -59.8 150.8 48.2 25.3 -16.2 35 38 A K T 3 S+ 0 0 103 -15,-3.3 2,-0.2 1,-0.3 -1,-0.2 0.849 109.5 47.1 -70.6 -34.1 49.2 28.8 -15.0 36 39 A E T 3 S+ 0 0 77 -16,-0.5 -1,-0.3 -21,-0.1 -2,-0.1 -0.306 80.0 147.8-107.9 54.8 46.4 28.3 -12.5 37 40 A N <> - 0 0 3 -3,-0.8 4,-2.0 -2,-0.2 3,-0.3 -0.251 69.7 -89.9 -77.4 168.0 47.0 24.7 -11.1 38 41 A Y H > S+ 0 0 0 1,-0.2 4,-3.5 2,-0.2 5,-0.4 0.939 129.1 59.8 -51.0 -48.3 46.1 23.8 -7.5 39 42 A P H > S+ 0 0 2 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.949 107.7 43.8 -45.7 -52.9 49.7 24.9 -6.5 40 43 A A H > S+ 0 0 22 -3,-0.3 4,-1.7 1,-0.2 -2,-0.2 0.977 117.8 44.3 -58.3 -51.7 49.1 28.5 -7.8 41 44 A V H X S+ 0 0 24 -4,-2.0 4,-2.7 2,-0.2 -1,-0.2 0.893 112.1 52.0 -63.8 -44.9 45.6 28.8 -6.2 42 45 A A H X S+ 0 0 0 -4,-3.5 4,-3.5 1,-0.2 5,-0.3 0.911 106.6 55.5 -61.2 -41.8 46.7 27.3 -2.9 43 46 A T H X S+ 0 0 38 -4,-2.1 4,-2.9 -5,-0.4 10,-0.2 0.936 111.3 42.9 -52.2 -51.5 49.6 29.8 -2.7 44 47 A R H X S+ 0 0 127 -4,-1.7 4,-2.3 2,-0.2 5,-0.3 0.969 113.4 50.4 -61.7 -60.5 47.2 32.7 -3.0 45 48 A S H < S+ 0 0 50 -4,-2.7 4,-0.3 1,-0.2 -1,-0.2 0.864 114.4 46.1 -46.4 -47.4 44.6 31.3 -0.6 46 49 A L H ><>S+ 0 0 0 -4,-3.5 5,-2.8 2,-0.2 3,-2.0 0.895 105.9 60.6 -62.7 -42.7 47.4 30.7 1.9 47 50 A A H ><5S+ 0 0 47 -4,-2.9 3,-2.8 1,-0.3 -2,-0.2 0.954 105.7 45.5 -52.2 -53.6 48.9 34.1 1.4 48 51 A D T 3<5S+ 0 0 140 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.611 107.0 57.3 -75.0 7.1 45.8 35.9 2.5 49 52 A K T < 5S- 0 0 120 -3,-2.0 -1,-0.3 -5,-0.3 -2,-0.2 0.194 127.9-109.2-105.3 12.0 45.5 33.5 5.5 50 53 A G T < 5S+ 0 0 60 -3,-2.8 2,-0.5 1,-0.2 -3,-0.3 0.442 78.9 132.3 76.9 9.6 49.0 35.0 6.0 51 54 A I < - 0 0 25 -5,-2.8 2,-0.7 -8,-0.1 -2,-0.3 -0.846 43.4-154.5 -93.7 126.0 51.1 31.9 5.1 52 55 A T E -a 2 0A 71 -51,-0.5 -49,-1.2 -2,-0.5 2,-0.3 -0.870 10.8-172.1-112.5 102.5 53.8 32.9 2.7 53 56 A L E -a 3 0A 17 -2,-0.7 2,-0.8 -51,-0.2 -6,-0.0 -0.703 13.3-153.8 -84.1 132.7 55.2 30.2 0.4 54 57 A D E -a 4 0A 77 -51,-1.7 -49,-2.2 -2,-0.3 2,-0.5 -0.911 22.6-145.6-113.0 94.0 58.3 31.2 -1.6 55 58 A V E -a 5 0A 58 -2,-0.8 -49,-0.2 -51,-0.2 3,-0.1 -0.522 22.5-179.0 -68.5 117.0 57.7 28.9 -4.5 56 59 A Q E - 0 0 57 -51,-3.0 2,-0.3 -2,-0.5 -50,-0.2 0.738 65.5 -11.6 -90.8 -32.5 61.1 27.7 -5.7 57 60 A A E -a 6 0A 26 -52,-0.9 -50,-1.6 -49,-0.0 2,-0.4 -0.890 42.8-159.2-164.9 154.5 59.9 25.5 -8.6 58 61 A D E +a 7 0A 33 -2,-0.3 -50,-0.2 -52,-0.2 -25,-0.0 -0.910 25.5 162.2-138.5 104.0 56.7 23.9 -9.9 59 62 A V + 0 0 20 -52,-2.4 -50,-0.3 -2,-0.4 -51,-0.2 -0.017 20.0 139.6-115.8 26.0 57.9 21.0 -12.1 60 63 A S + 0 0 0 -52,-0.3 2,-0.3 -47,-0.1 -50,-0.2 -0.354 28.1 175.1 -62.8 151.4 54.7 19.1 -12.2 61 64 A a > - 0 0 0 -52,-1.6 3,-1.2 -29,-0.1 -50,-0.2 -0.914 32.1-101.3-161.9 141.6 54.3 17.8 -15.7 62 65 A G T 3 S+ 0 0 14 -31,-1.8 3,-0.1 -2,-0.3 -30,-0.1 -0.213 103.2 22.7 -68.7 145.6 51.8 15.5 -17.5 63 66 A G T 3 S+ 0 0 16 1,-0.3 -1,-0.2 62,-0.1 2,-0.1 0.379 84.7 153.3 81.3 -3.3 52.6 11.9 -18.2 64 67 A A < - 0 0 0 -3,-1.2 39,-0.4 -55,-0.2 37,-0.4 -0.359 30.6-154.3 -60.9 125.8 55.2 11.9 -15.3 65 68 A L > - 0 0 33 38,-0.1 3,-0.9 -3,-0.1 4,-0.1 -0.452 31.4-103.3 -91.3 174.8 55.8 8.6 -13.8 66 69 A I G > S+ 0 0 0 1,-0.3 3,-1.7 -2,-0.2 4,-0.3 0.935 121.9 56.1 -64.3 -43.1 57.0 8.2 -10.2 67 70 A H G >> S+ 0 0 37 1,-0.3 3,-0.9 2,-0.2 4,-0.8 0.574 87.9 75.2 -72.6 -0.9 60.5 7.3 -11.4 68 71 A H G <4 S+ 0 0 27 -3,-0.9 17,-2.3 2,-0.3 -1,-0.3 0.453 78.4 75.7 -79.9 -3.7 60.7 10.6 -13.4 69 72 A F G <4 S+ 0 0 1 -3,-1.7 17,-2.7 15,-0.2 -1,-0.2 0.842 117.2 18.0 -71.4 -32.8 61.2 12.1 -9.9 70 73 A W T <4 S+ 0 0 34 -3,-0.9 2,-0.3 -4,-0.3 -2,-0.3 0.374 125.4 56.8-122.8 6.1 64.7 10.6 -10.5 71 74 A E S < S- 0 0 93 -4,-0.8 14,-0.4 12,-0.1 2,-0.2 -0.928 91.0 -86.4-129.3 159.9 65.0 10.0 -14.3 72 75 A K - 0 0 112 -2,-0.3 2,-0.5 12,-0.1 -3,-0.1 -0.478 37.9-134.6 -69.7 137.9 64.7 12.2 -17.4 73 76 A Q E -F 82 0C 15 9,-1.2 9,-4.1 -5,-0.2 2,-0.7 -0.740 10.0-147.5 -96.1 131.0 61.2 12.7 -18.8 74 77 A E E -F 81 0C 139 -2,-0.5 7,-0.2 7,-0.3 5,-0.0 -0.898 13.7-149.6-100.8 111.7 60.8 12.4 -22.5 75 78 A L E > > -F 80 0C 6 5,-3.0 3,-0.9 -2,-0.7 5,-0.5 -0.446 32.1 -83.7 -76.6 151.1 58.1 14.7 -23.8 76 79 A P G > 5S+ 0 0 63 0, 0.0 3,-1.5 0, 0.0 -1,-0.2 -0.057 102.5 12.9 -65.2 153.0 56.1 13.8 -26.9 77 80 A F G 3 5S- 0 0 170 1,-0.3 -2,-0.0 2,-0.1 0, 0.0 0.252 130.6 -59.5 66.3 2.9 57.1 14.3 -30.5 78 81 A G G < 5S+ 0 0 69 -3,-0.9 -1,-0.3 2,-0.2 3,-0.1 0.466 88.0 145.8 102.9 22.4 60.7 15.1 -29.7 79 82 A A T < 5 - 0 0 28 -3,-1.5 2,-0.3 -4,-0.3 -2,-0.1 0.918 64.9-110.7 -49.0 -55.3 59.8 18.0 -27.5 80 83 A G E < -F 75 0C 20 -5,-0.5 -5,-3.0 -53,-0.1 2,-0.5 -0.890 30.8 -60.9 148.6-171.7 62.8 16.9 -25.5 81 84 A E E -F 74 0C 82 -2,-0.3 -7,-0.3 -7,-0.2 -9,-0.1 -0.900 40.0-150.3-109.0 133.7 63.9 15.4 -22.2 82 85 A L E -F 73 0C 5 -9,-4.1 -9,-1.2 -2,-0.5 3,-0.1 -0.709 25.3-110.3 -99.9 153.0 63.2 17.1 -19.0 83 86 A P - 0 0 68 0, 0.0 -10,-0.1 0, 0.0 -12,-0.1 -0.451 49.9 -71.4 -78.5 161.5 65.6 16.7 -16.1 84 87 A P > - 0 0 21 0, 0.0 3,-1.3 0, 0.0 -15,-0.2 -0.106 36.4-130.5 -49.1 137.3 64.6 14.7 -13.0 85 88 A Q G > S+ 0 0 8 -17,-2.3 3,-2.4 -14,-0.4 4,-0.3 0.841 104.7 72.2 -62.2 -24.1 62.1 16.5 -10.9 86 89 A Q G > S+ 0 0 22 -17,-2.7 3,-1.5 1,-0.3 -1,-0.2 0.812 82.2 74.4 -61.5 -25.3 64.4 15.8 -7.8 87 90 A D G < S+ 0 0 102 -3,-1.3 -1,-0.3 1,-0.3 -2,-0.2 0.594 84.6 63.5 -59.3 -20.1 66.7 18.4 -9.3 88 91 A A G < S+ 0 0 22 -3,-2.4 -1,-0.3 -4,-0.2 -2,-0.2 0.559 82.0 97.0 -81.9 -19.7 64.3 21.2 -8.2 89 92 A L < - 0 0 16 -3,-1.5 2,-0.3 -4,-0.3 84,-0.0 -0.477 54.9-167.0 -72.0 148.1 64.8 20.5 -4.5 90 93 A K > - 0 0 121 -2,-0.2 3,-1.9 -86,-0.0 -2,-0.0 -0.912 34.5-112.8-127.4 157.5 67.3 22.6 -2.5 91 94 A Q T 3 S+ 0 0 156 -2,-0.3 84,-0.4 1,-0.3 85,-0.1 0.740 121.0 52.2 -59.0 -29.8 68.7 21.9 1.0 92 95 A D T 3 S+ 0 0 84 82,-0.1 2,-0.4 81,-0.1 -1,-0.3 0.327 80.9 119.1 -84.5 -2.8 66.9 24.9 2.3 93 96 A T < + 0 0 0 -3,-1.9 82,-0.5 79,-0.2 -88,-0.1 -0.582 38.2 178.7 -65.1 121.3 63.6 23.6 0.7 94 97 A Q + 0 0 86 -90,-1.3 83,-2.0 -2,-0.4 2,-0.3 0.472 60.1 38.5-105.7 -10.3 61.2 23.2 3.7 95 98 A L E -bc 5 177A 0 -91,-1.0 -89,-2.2 81,-0.3 2,-0.4 -0.960 56.1-174.9-148.2 124.1 57.9 22.0 2.0 96 99 A T E +bc 6 178A 0 81,-3.0 83,-2.3 -2,-0.3 2,-0.3 -0.999 10.1 174.9-124.7 127.7 57.4 19.6 -0.9 97 100 A V E +bc 7 179A 0 -91,-1.6 -89,-1.8 -2,-0.4 2,-0.3 -0.995 19.7 113.1-132.3 129.7 53.8 19.0 -2.4 98 101 A G E - c 0 180A 0 81,-1.5 83,-2.0 -2,-0.3 2,-0.4 -0.944 50.9-117.3 177.6 169.4 52.8 16.9 -5.4 99 102 A S + 0 0 1 -91,-0.3 -89,-1.4 -2,-0.3 2,-0.3 -0.973 35.4 165.1-125.2 126.3 50.9 13.7 -6.5 100 103 A L + 0 0 0 -2,-0.4 -35,-0.1 -91,-0.2 -2,-0.1 -0.923 42.6 61.3-144.6 146.9 52.8 11.0 -8.3 101 104 A G >> + 0 0 0 -37,-0.4 4,-3.3 -2,-0.3 3,-0.6 -0.107 63.4 95.7 134.2 -42.4 51.7 7.4 -8.9 102 105 A G H 3>>S+ 0 0 8 1,-0.2 4,-2.5 2,-0.2 5,-2.1 0.852 95.2 45.0 -51.1 -43.4 48.7 7.2 -11.1 103 106 A N H 345S+ 0 0 27 -39,-0.4 -1,-0.2 2,-0.3 -38,-0.1 0.656 109.7 52.9 -73.1 -26.3 50.9 6.7 -14.2 104 107 A T H <45S+ 0 0 0 -3,-0.6 -2,-0.2 -40,-0.2 -1,-0.2 0.946 113.0 44.1 -77.9 -41.9 53.2 4.2 -12.6 105 108 A L H <5S- 0 0 0 -4,-3.3 -2,-0.3 52,-0.1 -3,-0.2 0.971 116.3-134.7 -60.9 -44.9 50.1 2.3 -11.7 106 109 A G T >X5 + 0 0 0 -4,-2.5 4,-0.8 -5,-0.3 3,-0.6 0.887 41.3 168.5 94.0 52.8 49.2 3.2 -15.4 107 110 A F H 3> S+ 0 0 20 1,-0.2 4,-2.3 2,-0.2 -1,-0.3 0.890 101.4 49.7 -67.1 -41.2 45.9 5.7 -18.5 109 112 A R H <> S+ 0 0 66 -3,-0.6 4,-1.2 1,-0.2 20,-0.7 0.710 108.6 53.4 -68.7 -22.4 46.5 2.1 -19.8 110 113 A I H X S+ 0 0 0 -4,-0.8 4,-1.7 -3,-0.4 -1,-0.2 0.774 108.7 49.8 -80.3 -31.9 43.4 1.0 -17.8 111 114 A L H X S+ 0 0 6 -4,-1.5 4,-0.5 2,-0.2 3,-0.2 0.977 113.6 43.9 -68.9 -59.1 41.3 3.7 -19.5 112 115 A K H >< S+ 0 0 17 -4,-2.3 3,-0.9 1,-0.2 7,-0.3 0.849 109.7 58.5 -54.2 -34.5 42.5 2.8 -23.1 113 116 A Q H 3< S+ 0 0 0 -4,-1.2 -1,-0.2 1,-0.3 25,-0.2 0.962 110.7 41.8 -61.2 -51.8 42.0 -0.9 -22.2 114 117 A b H 3< S+ 0 0 0 -4,-1.7 2,-0.4 -3,-0.2 -1,-0.3 0.399 115.8 56.1 -77.9 4.7 38.3 -0.3 -21.5 115 118 A S 4 S+ 0 0 70 1,-0.2 3,-0.8 2,-0.2 -1,-0.2 0.875 109.9 43.7 -63.5 -37.2 37.5 5.4 -28.6 118 121 A L T 34 S+ 0 0 3 1,-0.2 -2,-0.3 -7,-0.2 -1,-0.2 0.806 100.6 70.3 -79.5 -24.5 40.5 5.9 -26.4 119 122 A R T 3< S+ 0 0 62 -4,-1.3 -1,-0.2 -7,-0.3 -2,-0.2 0.525 89.9 75.7 -69.8 -10.9 42.5 3.2 -28.3 120 123 A K S < S- 0 0 125 -3,-0.8 -3,-0.0 -4,-0.5 -8,-0.0 -0.521 109.0 -51.1 -90.3 169.6 42.6 5.6 -31.3 121 124 A P S S+ 0 0 139 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 -0.102 74.3 146.8 -50.3 125.3 45.0 8.6 -31.4 122 125 A S - 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