==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=15-FEB-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/PROTEIN BINDING 01-DEC-10 2Y0B . COMPND 2 MOLECULE: CASPASE-3 SUBUNIT P17; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.BARANDUN,T.SCHROEDER,P.MITTL,M.G.GRUTTER . 708 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28217.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 509 71.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 68 9.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 46 6.5 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 . 8 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.6 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 . 64 9.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 76 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 204 28.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 17 2.4 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 1 2 3 3 6 1 1 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 0 0 2 4 0 2 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 6 1 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 4 2 0 0 0 0 0 0 0 0 1 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 34 A D 0 0 149 0, 0.0 4,-0.1 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 165.7 22.4 13.6 29.1 2 35 A N + 0 0 55 228,-0.1 229,-3.2 2,-0.1 2,-0.4 0.615 360.0 56.4 -88.3 -16.4 23.2 10.1 27.7 3 36 A S B S-a 231 0A 16 227,-0.2 229,-0.2 229,-0.0 2,-0.1 -0.925 85.8-107.0-124.2 142.6 23.8 11.1 24.1 4 37 A Y - 0 0 5 227,-2.6 2,-0.5 -2,-0.4 229,-0.3 -0.370 42.8-104.9 -60.3 140.7 26.2 13.5 22.4 5 38 A K + 0 0 107 1,-0.1 3,-0.2 74,-0.1 -1,-0.1 -0.600 46.7 168.1 -66.7 117.8 24.5 16.7 21.0 6 39 A M + 0 0 7 -2,-0.5 73,-0.2 1,-0.1 -1,-0.1 0.182 51.3 89.0-121.3 15.8 24.3 16.1 17.2 7 40 A D + 0 0 109 72,-0.1 -1,-0.1 71,-0.1 4,-0.1 -0.009 51.8 129.0-107.8 28.1 22.0 18.9 16.2 8 41 A Y S S- 0 0 74 2,-0.2 71,-0.2 -3,-0.2 69,-0.1 -0.373 81.3 -96.7 -65.5 161.0 24.7 21.6 15.7 9 42 A P S S+ 0 0 105 0, 0.0 2,-0.4 0, 0.0 69,-0.2 0.832 110.0 35.9 -53.1 -32.7 24.3 23.3 12.2 10 43 A E E -b 78 0B 81 67,-2.3 69,-2.6 1,-0.1 -2,-0.2 -0.942 68.0-142.4-127.0 144.9 27.0 20.9 10.9 11 44 A M E - 0 0 23 38,-0.7 69,-1.5 -2,-0.4 2,-0.2 0.885 60.6-116.0 -67.4 -38.7 27.8 17.3 11.5 12 45 A G E -b 80 0B 1 37,-0.4 39,-2.8 67,-0.2 -1,-0.2 -0.725 36.4 -41.9 130.8-179.7 31.6 18.1 11.2 13 46 A L E -bc 81 51B 0 67,-0.6 69,-2.6 -2,-0.2 2,-0.4 -0.533 33.4-160.8 -80.4 146.7 34.7 17.5 9.2 14 47 A C E -bc 82 52B 0 37,-2.4 39,-2.6 -2,-0.2 2,-0.6 -0.884 13.8-167.4-124.5 97.2 35.7 14.1 7.8 15 48 A I E -bc 83 53B 0 67,-2.8 69,-3.7 -2,-0.4 2,-0.6 -0.774 1.9-168.0 -87.5 119.6 39.4 14.3 7.0 16 49 A I E -bc 84 54B 0 37,-2.8 39,-3.3 -2,-0.6 2,-0.7 -0.943 7.1-165.2-111.9 117.3 40.6 11.3 5.0 17 50 A I E -bc 85 55B 2 67,-3.0 69,-2.7 -2,-0.6 2,-0.7 -0.903 9.8-171.7-102.1 112.3 44.4 10.8 4.6 18 51 A N E -bc 86 56B 2 37,-3.6 39,-2.4 -2,-0.7 2,-0.8 -0.831 5.0-177.4-112.5 93.1 44.9 8.3 1.7 19 52 A N + 0 0 0 67,-2.7 3,-0.1 -2,-0.7 76,-0.1 -0.817 20.2 148.2 -96.6 108.3 48.5 7.2 1.3 20 53 A K + 0 0 60 -2,-0.8 11,-2.4 1,-0.2 2,-0.4 0.804 60.1 48.4-102.9 -44.9 48.9 4.9 -1.7 21 54 A N - 0 0 79 9,-0.2 2,-0.3 10,-0.1 -1,-0.2 -0.873 66.0-164.6-113.4 136.0 52.5 5.5 -2.9 22 55 A F - 0 0 25 6,-0.4 76,-0.2 -2,-0.4 75,-0.1 -0.876 30.1 -92.5-124.6 148.1 55.6 5.7 -0.8 23 56 A H >>> - 0 0 91 74,-2.4 3,-1.3 -2,-0.3 4,-0.8 -0.229 32.8-123.6 -57.2 141.4 59.1 7.0 -1.4 24 57 A K G >45S+ 0 0 209 1,-0.3 3,-1.2 2,-0.2 -1,-0.1 0.886 109.4 64.3 -52.5 -43.0 61.6 4.4 -2.6 25 58 A S G 345S+ 0 0 110 1,-0.3 -1,-0.3 2,-0.1 73,-0.1 0.773 98.5 54.1 -53.6 -32.7 63.9 5.1 0.4 26 59 A T G <45S- 0 0 42 -3,-1.3 -1,-0.3 71,-0.2 -2,-0.2 0.788 97.0-141.0 -72.5 -29.5 61.2 3.7 2.8 27 60 A G T <<5 + 0 0 25 -3,-1.2 2,-0.4 -4,-0.8 -3,-0.1 0.721 48.7 149.6 71.3 23.8 61.0 0.4 0.8 28 61 A M < - 0 0 42 -5,-0.7 -6,-0.4 69,-0.2 -1,-0.3 -0.758 43.5-121.7 -96.5 134.1 57.2 0.5 1.4 29 62 A T - 0 0 46 -2,-0.4 2,-0.1 1,-0.1 -1,-0.1 -0.221 31.3 -92.3 -71.5 157.4 54.8 -1.1 -1.2 30 63 A S - 0 0 53 -9,-0.1 2,-1.2 1,-0.1 -9,-0.2 -0.459 35.9-128.2 -64.2 137.8 52.0 0.6 -3.1 31 64 A R > - 0 0 0 -11,-2.4 3,-1.9 -2,-0.1 4,-0.2 -0.528 28.3-163.0 -96.3 69.4 48.7 0.2 -1.2 32 65 A S T 3 S+ 0 0 45 -2,-1.2 137,-0.1 1,-0.2 139,-0.1 -0.208 72.7 26.0 -51.1 133.3 46.5 -1.1 -4.0 33 66 A G T 3> S+ 0 0 11 135,-0.1 4,-1.3 136,-0.1 139,-0.3 0.322 84.9 111.1 93.3 -5.9 42.8 -0.8 -3.2 34 67 A T H <> S+ 0 0 0 -3,-1.9 4,-2.6 1,-0.2 -2,-0.1 0.805 73.4 59.1 -71.2 -28.5 43.2 2.2 -0.9 35 68 A D H > S+ 0 0 78 -4,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.842 101.8 55.1 -64.8 -35.4 41.4 4.4 -3.5 36 69 A V H > S+ 0 0 58 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.906 109.8 46.7 -62.5 -42.6 38.4 2.1 -3.2 37 70 A D H X S+ 0 0 0 -4,-1.3 4,-3.0 2,-0.2 -2,-0.2 0.951 111.9 50.2 -60.5 -50.7 38.5 2.7 0.6 38 71 A A H X S+ 0 0 7 -4,-2.6 4,-2.0 1,-0.2 -2,-0.2 0.883 114.1 43.8 -59.2 -43.7 38.8 6.5 0.1 39 72 A A H X S+ 0 0 64 -4,-2.5 4,-2.2 2,-0.2 -1,-0.2 0.888 114.0 51.1 -67.6 -41.3 35.9 6.7 -2.4 40 73 A N H X S+ 0 0 39 -4,-2.3 4,-2.3 -5,-0.2 -2,-0.2 0.898 111.4 48.1 -61.0 -43.4 33.8 4.4 -0.2 41 74 A L H X S+ 0 0 0 -4,-3.0 4,-2.8 2,-0.2 5,-0.3 0.885 110.0 51.0 -66.2 -42.1 34.5 6.5 2.9 42 75 A R H X S+ 0 0 124 -4,-2.0 4,-2.4 -5,-0.2 5,-0.3 0.939 112.7 46.1 -61.8 -48.0 33.6 9.8 1.1 43 76 A E H X S+ 0 0 87 -4,-2.2 4,-1.6 2,-0.2 -2,-0.2 0.931 115.6 46.9 -58.0 -47.8 30.3 8.4 -0.1 44 77 A T H X S+ 0 0 3 -4,-2.3 4,-0.7 1,-0.2 -2,-0.2 0.924 118.0 39.2 -63.6 -47.9 29.5 7.0 3.3 45 78 A F H <>S+ 0 0 0 -4,-2.8 5,-2.8 2,-0.2 -1,-0.2 0.788 111.5 55.8 -79.0 -28.0 30.3 10.1 5.4 46 79 A R H ><5S+ 0 0 116 -4,-2.4 3,-1.4 -5,-0.3 -1,-0.2 0.867 106.3 53.1 -69.1 -33.7 28.9 12.6 2.9 47 80 A N H 3<5S+ 0 0 83 -4,-1.6 -1,-0.2 1,-0.3 -2,-0.2 0.745 104.3 55.4 -69.0 -25.3 25.6 10.7 3.2 48 81 A L T 3<5S- 0 0 28 -4,-0.7 -1,-0.3 -5,-0.1 -2,-0.2 0.279 126.3-108.5 -85.3 7.6 26.0 11.2 6.9 49 82 A K T < 5 + 0 0 163 -3,-1.4 -38,-0.7 1,-0.2 -37,-0.4 0.640 68.5 149.7 73.5 20.3 26.2 14.9 6.2 50 83 A Y < - 0 0 9 -5,-2.8 2,-1.0 -39,-0.2 -1,-0.2 -0.534 54.9-118.4 -78.3 147.4 30.0 15.2 7.0 51 84 A E E -c 13 0B 82 -39,-2.8 -37,-2.4 -2,-0.2 2,-0.4 -0.796 39.0-150.9 -86.0 101.4 32.1 17.7 5.2 52 85 A V E -c 14 0B 32 -2,-1.0 2,-0.5 -39,-0.2 -37,-0.2 -0.628 19.9-178.3 -88.6 127.7 34.5 15.3 3.5 53 86 A R E -c 15 0B 62 -39,-2.6 -37,-2.8 -2,-0.4 2,-0.4 -0.954 10.1-160.9-126.1 108.9 38.1 16.4 2.7 54 87 A N E -c 16 0B 64 -2,-0.5 2,-0.4 -39,-0.2 -37,-0.2 -0.777 5.8-171.7 -93.1 129.8 40.3 13.8 1.0 55 88 A K E -c 17 0B 78 -39,-3.3 -37,-3.6 -2,-0.4 2,-0.4 -0.986 9.5-153.7-122.4 128.7 44.1 14.2 1.0 56 89 A N E -c 18 0B 90 -2,-0.4 -37,-0.2 1,-0.2 -39,-0.0 -0.825 60.9 -10.7-106.1 139.9 46.3 11.9 -1.1 57 90 A D S S- 0 0 55 -39,-2.4 2,-0.4 -2,-0.4 -1,-0.2 0.877 75.6-177.0 47.9 62.2 49.9 10.8 -0.6 58 91 A L - 0 0 23 -3,-0.2 39,-2.0 1,-0.1 -1,-0.2 -0.737 21.4-128.4 -94.2 137.2 51.0 13.1 2.3 59 92 A T > - 0 0 25 -2,-0.4 4,-2.4 37,-0.3 5,-0.2 -0.225 34.5-100.4 -67.4 166.5 54.5 13.1 3.7 60 93 A R H > S+ 0 0 101 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.865 126.6 48.6 -56.6 -38.2 55.0 12.8 7.5 61 94 A E H > S+ 0 0 104 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.865 109.7 51.5 -71.1 -38.5 55.4 16.6 7.7 62 95 A E H > S+ 0 0 82 2,-0.2 4,-2.9 1,-0.2 -2,-0.2 0.886 107.4 52.8 -65.9 -40.6 52.3 17.2 5.6 63 96 A I H X S+ 0 0 0 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.943 112.9 44.1 -59.4 -48.5 50.2 15.0 7.9 64 97 A V H X S+ 0 0 13 -4,-1.7 4,-2.6 2,-0.2 -2,-0.2 0.938 114.9 48.7 -62.5 -48.0 51.3 16.9 11.0 65 98 A E H X S+ 0 0 100 -4,-2.6 4,-2.7 1,-0.2 -2,-0.2 0.914 111.8 49.7 -59.0 -46.4 50.8 20.3 9.3 66 99 A L H X S+ 0 0 22 -4,-2.9 4,-2.8 1,-0.2 -1,-0.2 0.923 113.0 45.8 -56.7 -48.7 47.3 19.3 8.1 67 100 A M H X S+ 0 0 0 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.864 112.2 50.5 -68.4 -38.6 46.2 18.1 11.5 68 101 A R H X S+ 0 0 96 -4,-2.6 4,-0.9 2,-0.2 -1,-0.2 0.952 114.0 45.6 -59.7 -50.5 47.7 21.1 13.3 69 102 A D H >< S+ 0 0 83 -4,-2.7 3,-0.5 1,-0.2 4,-0.3 0.894 112.9 49.4 -59.6 -45.3 45.8 23.4 10.8 70 103 A V H >< S+ 0 0 0 -4,-2.8 3,-1.3 1,-0.2 -1,-0.2 0.897 108.9 52.7 -64.0 -40.9 42.5 21.5 11.1 71 104 A S H 3< S+ 0 0 9 -4,-2.2 -1,-0.2 1,-0.2 46,-0.2 0.704 106.0 55.6 -66.1 -21.4 42.7 21.6 14.9 72 105 A K T << S+ 0 0 162 -4,-0.9 -1,-0.2 -3,-0.5 -2,-0.2 0.426 88.6 101.8 -93.5 -0.1 43.1 25.3 14.7 73 106 A E S < S- 0 0 55 -3,-1.3 2,-0.8 -4,-0.3 44,-0.2 -0.360 88.3 -95.5 -74.7 161.8 39.9 25.8 12.7 74 107 A D + 0 0 108 1,-0.1 3,-0.2 -2,-0.1 -1,-0.1 -0.738 46.9 166.9 -80.3 108.6 36.6 27.0 14.2 75 108 A H > + 0 0 0 -2,-0.8 3,-2.0 -4,-0.1 -1,-0.1 0.167 40.2 113.7-103.5 14.5 34.6 23.8 15.0 76 109 A S T 3 S+ 0 0 57 1,-0.3 -1,-0.1 -68,-0.0 -2,-0.0 0.775 79.2 45.4 -64.3 -26.9 32.0 25.6 17.1 77 110 A K T 3 S+ 0 0 126 -3,-0.2 -67,-2.3 -69,-0.1 2,-0.4 0.331 98.5 95.3 -94.5 6.9 29.2 25.0 14.7 78 111 A R E < -b 10 0B 30 -3,-2.0 -67,-0.2 39,-0.2 -66,-0.2 -0.823 61.5-153.9-106.5 137.4 30.2 21.3 14.2 79 112 A S E S- 0 0 1 -69,-2.6 2,-0.3 -2,-0.4 -67,-0.2 0.790 74.1 -13.9 -73.8 -31.9 28.8 18.4 16.2 80 113 A S E -b 12 0B 0 -69,-1.5 -67,-0.6 -70,-0.2 2,-0.3 -0.866 59.7-117.9-156.3-179.8 31.8 16.1 15.9 81 114 A F E -bd 13 123B 0 41,-2.0 43,-3.3 -2,-0.3 2,-0.4 -0.991 19.4-169.5-138.6 133.6 35.1 15.4 14.2 82 115 A V E +bd 14 124B 0 -69,-2.6 -67,-2.8 -2,-0.3 2,-0.4 -0.983 5.2 179.3-122.2 132.6 36.2 12.5 12.0 83 116 A C E -bd 15 125B 0 41,-2.9 43,-2.9 -2,-0.4 2,-0.5 -0.992 8.4-164.9-128.4 125.0 39.7 11.6 10.8 84 117 A V E -bd 16 126B 0 -69,-3.7 -67,-3.0 -2,-0.4 2,-0.6 -0.944 3.7-161.8-110.8 124.7 40.3 8.5 8.7 85 118 A L E +bd 17 127B 0 41,-3.2 43,-2.9 -2,-0.5 2,-0.6 -0.925 9.9 179.0-110.8 119.0 43.9 7.3 8.3 86 119 A L E +bd 18 128B 0 -69,-2.7 -67,-2.7 -2,-0.6 2,-0.3 -0.929 38.9 93.5-120.4 103.1 44.7 5.0 5.4 87 120 A S S S- 0 0 2 41,-2.0 43,-0.3 -2,-0.6 2,-0.1 -0.930 77.2 -64.4-163.7-178.4 48.4 4.0 5.3 88 121 A H + 0 0 8 -2,-0.3 7,-2.2 7,-0.2 2,-0.3 -0.471 60.9 179.7 -72.0 161.6 51.0 1.5 6.3 89 122 A G E -M 94 0C 8 5,-0.2 43,-0.3 -2,-0.1 2,-0.3 -0.967 30.4-157.9-156.4 171.3 51.6 1.4 10.1 90 123 A E E > -M 93 0C 100 3,-1.4 3,-2.6 -2,-0.3 42,-0.2 -0.850 62.8 -54.1-138.5 174.4 53.3 -0.0 13.1 91 124 A E T 3 S- 0 0 89 40,-0.4 40,-0.1 1,-0.3 3,-0.1 -0.368 129.6 -4.1 -55.5 118.2 52.1 -0.1 16.8 92 125 A G T 3 S+ 0 0 25 1,-0.2 11,-2.3 -2,-0.2 12,-0.5 0.580 120.0 104.2 75.9 12.4 51.2 3.5 17.6 93 126 A I E < -MN 90 102C 43 -3,-2.6 -3,-1.4 9,-0.2 2,-0.4 -0.969 47.9-170.2-135.6 137.1 52.5 4.7 14.2 94 127 A I E -MN 89 101C 2 7,-2.6 7,-3.4 -2,-0.4 2,-0.5 -0.960 28.8-123.6-119.4 144.1 51.0 5.8 10.9 95 128 A F E - 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0 0 0 -2,-0.3 4,-1.6 -6,-0.2 3,-0.8 -0.535 37.0 -98.8 -94.1 166.1 61.2 10.5 47.8 664 83 H P H 3> S+ 0 0 0 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.841 125.0 60.4 -53.1 -34.1 61.5 13.4 50.3 665 84 H L H 3> S+ 0 0 0 -11,-0.4 4,-1.8 2,-0.2 5,-0.1 0.850 101.6 52.2 -61.5 -38.7 65.2 13.4 49.3 666 85 H H H <> S+ 0 0 2 -3,-0.8 4,-1.9 2,-0.2 -1,-0.2 0.939 111.6 46.3 -59.7 -48.6 64.3 14.2 45.6 667 86 H L H X S+ 0 0 2 -4,-1.6 4,-1.4 1,-0.2 -2,-0.2 0.848 111.1 50.8 -66.3 -38.6 62.1 17.1 46.7 668 87 H A H X>S+ 0 0 0 -4,-2.2 5,-2.0 1,-0.2 4,-1.4 0.855 110.3 51.1 -66.9 -37.1 64.7 18.6 49.0 669 88 H A H <5S+ 0 0 0 -4,-1.8 -2,-0.2 3,-0.2 -1,-0.2 0.868 103.3 60.1 -65.5 -39.0 67.3 18.3 46.2 670 89 H T H <5S+ 0 0 72 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.921 114.9 32.4 -57.3 -49.7 65.0 20.2 43.8 671 90 H V H <5S- 0 0 100 -4,-1.4 -1,-0.2 -35,-0.1 -2,-0.2 0.717 111.2-124.0 -81.9 -22.2 64.7 23.3 45.9 672 91 H G T <5 + 0 0 20 -4,-1.4 2,-1.0 1,-0.2 -3,-0.2 0.881 43.6 169.1 82.2 42.3 68.3 22.8 47.2 673 92 H H >< - 0 0 42 -5,-2.0 4,-1.9 1,-0.2 -1,-0.2 -0.770 13.9-169.4 -88.3 101.4 67.8 22.8 50.9 674 93 H L H > S+ 0 0 52 -2,-1.0 4,-2.3 1,-0.2 -1,-0.2 0.892 79.9 49.4 -58.0 -48.6 71.2 21.6 52.2 675 94 H E H > S+ 0 0 92 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.864 110.4 49.5 -64.7 -41.4 70.3 21.0 55.9 676 95 H I H > S+ 0 0 0 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.908 110.4 51.6 -64.1 -43.9 67.2 19.0 55.1 677 96 H V H X S+ 0 0 0 -4,-1.9 4,-2.3 2,-0.2 -2,-0.2 0.942 110.3 49.3 -55.1 -50.2 69.2 16.8 52.7 678 97 H E H X S+ 0 0 96 -4,-2.3 4,-1.2 1,-0.2 -2,-0.2 0.905 112.4 46.8 -57.5 -45.8 71.8 16.2 55.4 679 98 H V H X S+ 0 0 12 -4,-2.3 4,-1.3 1,-0.2 -1,-0.2 0.879 111.2 51.5 -66.5 -40.5 69.2 15.2 58.0 680 99 H L H <>S+ 0 0 0 -4,-2.6 5,-1.6 1,-0.2 3,-0.3 0.904 108.3 52.1 -60.8 -43.0 67.4 12.9 55.5 681 100 H L H ><5S+ 0 0 46 -4,-2.3 3,-0.9 1,-0.2 -1,-0.2 0.780 105.0 56.1 -65.0 -29.5 70.7 11.1 54.7 682 101 H E H 3<5S+ 0 0 148 -4,-1.2 -1,-0.2 1,-0.2 -2,-0.2 0.825 103.7 53.8 -71.2 -33.2 71.3 10.6 58.5 683 102 H Y T 3<5S- 0 0 112 -4,-1.3 -1,-0.2 -3,-0.3 -29,-0.2 0.246 131.0 -93.5 -86.3 11.3 68.0 8.8 58.8 684 103 H G T < 5 + 0 0 47 -3,-0.9 -3,-0.2 1,-0.2 2,-0.2 0.821 58.7 176.2 84.1 35.2 69.0 6.4 56.0 685 104 H A < - 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0 0 16 -2,-0.4 4,-1.6 -6,-0.2 5,-0.1 -0.533 36.4-104.7 -95.4 169.6 68.2 10.1 41.5 697 116 H A H > S+ 0 0 1 -10,-0.6 4,-1.6 -8,-0.3 -9,-0.1 0.869 125.4 53.9 -59.4 -38.6 68.7 12.9 44.1 698 117 H F H > S+ 0 0 88 -11,-0.6 4,-1.2 1,-0.2 -1,-0.2 0.849 104.5 54.6 -62.6 -38.0 72.3 13.3 42.6 699 118 H D H > S+ 0 0 52 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.851 107.2 49.9 -65.4 -36.5 70.8 13.6 39.1 700 119 H I H X S+ 0 0 20 -4,-1.6 4,-2.2 1,-0.2 6,-0.2 0.868 105.5 57.0 -69.4 -38.3 68.6 16.5 40.2 701 120 H S H <>S+ 0 0 0 -4,-1.6 5,-1.8 1,-0.2 4,-0.3 0.804 108.8 46.1 -64.4 -32.9 71.5 18.4 41.8 702 121 H I H ><5S+ 0 0 95 -4,-1.2 3,-0.7 3,-0.2 -1,-0.2 0.905 111.3 51.6 -73.5 -44.5 73.5 18.3 38.5 703 122 H D H 3<5S+ 0 0 102 -4,-1.7 -2,-0.2 1,-0.3 -1,-0.1 0.832 112.7 45.6 -61.7 -36.2 70.4 19.5 36.5 704 123 H N T 3<5S- 0 0 84 -4,-2.2 -1,-0.3 -5,-0.1 -2,-0.2 0.589 110.0-126.3 -80.0 -13.3 69.9 22.4 39.0 705 124 H G T < 5 + 0 0 53 -3,-0.7 2,-1.2 -4,-0.3 -3,-0.2 0.697 49.3 163.3 72.7 21.4 73.6 23.2 38.8 706 125 H N >>< + 0 0 44 -5,-1.8 4,-1.3 -6,-0.2 3,-1.1 -0.603 14.9 179.8 -77.2 96.1 73.8 23.0 42.6 707 126 H E T 34 S+ 0 0 171 -2,-1.2 4,-0.3 1,-0.2 -1,-0.2 0.562 79.3 54.9 -76.9 -9.8 77.6 22.6 43.2 708 127 H D T 34 S+ 0 0 119 2,-0.1 -1,-0.2 -7,-0.1 4,-0.1 0.441 111.3 44.6 -97.8 -2.5 77.2 22.5 47.0 709 128 H L T <> S+ 0 0 0 -3,-1.1 4,-1.5 -8,-0.2 -2,-0.2 0.675 97.2 68.5-112.2 -27.6 74.7 19.6 46.8 710 129 H A T < S+ 0 0 17 -4,-1.3 -3,-0.1 1,-0.2 -2,-0.1 0.816 99.1 49.8 -67.2 -34.8 76.3 17.2 44.3 711 130 H E T 4 S+ 0 0 181 -4,-0.3 -1,-0.2 1,-0.2 -2,-0.1 0.749 107.2 53.9 -79.7 -26.3 79.3 16.2 46.6 712 131 H I T 4 0 0 63 -3,-0.2 -1,-0.2 -4,-0.1 -2,-0.2 0.871 360.0 360.0 -69.0 -38.4 77.1 15.5 49.6 713 132 H L < 0 0 36 -4,-1.5 -26,-0.0 -16,-0.1 -3,-0.0 -0.171 360.0 360.0 -80.5 360.0 75.1 13.2 47.3