==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-MAR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER PHOTOSYNTHESIS 14-DEC-11 4AC5 . COMPND 2 MOLECULE: PHOTOSYNTHETIC REACTION CENTER CYTOCHROME C SUBUN . SOURCE 2 ORGANISM_SCIENTIFIC: BLASTOCHLORIS VIRIDIS; . AUTHOR L.C.JOHANSSON,D.ARNLUND,T.A.WHITE,G.KATONA,D.P.DEPONTE,U.WEI . 1171 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 47386.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 724 61.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 9 0.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 81 6.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 5 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 7 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 47 4.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 101 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 406 34.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 30 2.6 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 9 1 3 1 1 0 0 4 1 0 2 1 1 1 1 2 1 0 0 2 0 2 1 1 1 0 0 RESIDUES PER ALPHA HELIX . 3 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 0 0 PARALLEL BRIDGES PER LADDER . 13 9 4 0 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 ANTIPARALLEL BRIDGES PER LADDER . 8 1 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 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 C C 0 0 123 0, 0.0 2,-0.3 0, 0.0 842,-0.1 0.000 360.0 360.0 360.0 -50.2 -18.8 30.8 -60.8 2 2 C F - 0 0 126 831,-0.0 831,-0.2 829,-0.0 830,-0.1 -0.997 360.0-137.6-140.9 143.7 -19.9 27.1 -61.4 3 3 C E - 0 0 8 829,-3.4 827,-0.0 -2,-0.3 0, 0.0 -0.884 38.1-121.9-101.5 106.5 -20.8 24.9 -64.4 4 4 C P - 0 0 65 0, 0.0 828,-0.1 0, 0.0 829,-0.0 -0.044 44.7 -65.1 -54.0 142.0 -23.8 22.8 -63.5 5 5 C P S S+ 0 0 69 0, 0.0 2,-0.1 0, 0.0 712,-0.1 -0.308 93.2 53.2 -67.4 154.3 -23.7 19.0 -63.6 6 6 C P - 0 0 86 0, 0.0 2,-0.4 0, 0.0 711,-0.1 0.577 59.6-165.2 -89.8-174.0 -23.3 16.8 -65.5 7 7 C A - 0 0 9 709,-0.2 2,-0.5 710,-0.2 17,-0.2 -0.998 20.8-124.6-134.1 135.7 -20.2 17.1 -67.7 8 8 C T E +A 23 0A 81 15,-1.1 15,-2.1 -2,-0.4 2,-0.3 -0.683 36.6 179.0 -81.7 120.5 -19.3 15.2 -70.9 9 9 C T E -A 22 0A 35 -2,-0.5 2,-0.2 13,-0.2 13,-0.2 -0.912 10.2-162.1-125.8 151.0 -15.9 13.5 -70.6 10 10 C T - 0 0 60 11,-1.3 2,-0.5 -2,-0.3 13,-0.0 -0.688 19.8-117.2-123.4 174.6 -13.8 11.3 -72.9 11 11 C Q + 0 0 34 -2,-0.2 9,-0.3 9,-0.1 4,-0.1 -0.975 32.2 160.9-119.7 121.4 -10.9 8.9 -72.7 12 12 C T + 0 0 10 7,-1.2 1149,-0.5 -2,-0.5 2,-0.2 0.383 65.9 33.7-116.4 -1.5 -7.6 9.7 -74.5 13 13 C G S S- 0 0 5 6,-0.6 3,-0.1 1147,-0.1 5,-0.1 -0.796 101.4 -51.4-140.9-177.5 -5.3 7.3 -72.6 14 14 C F S > S- 0 0 44 1144,-0.3 3,-1.8 -2,-0.2 5,-0.3 -0.353 75.7 -85.6 -60.2 136.7 -5.0 3.9 -70.9 15 15 C R T 3 S+ 0 0 29 1,-0.2 -1,-0.1 2,-0.1 633,-0.1 -0.136 115.8 30.3 -49.2 131.8 -7.8 3.4 -68.3 16 16 C G T 3 S+ 0 0 3 705,-0.5 -1,-0.2 631,-0.2 -2,-0.1 0.291 92.1 95.0 99.0 -8.2 -6.9 4.9 -64.9 17 17 C L S < S- 0 0 5 -3,-1.8 720,-0.3 707,-0.1 721,-0.2 0.604 86.0-133.6 -84.7 -14.1 -4.7 7.7 -66.3 18 18 C S + 0 0 9 703,-0.4 2,-0.3 1,-0.2 227,-0.1 0.778 48.5 159.7 60.5 30.6 -7.7 10.1 -66.2 19 19 C M + 0 0 7 -5,-0.3 -7,-1.2 226,-0.1 -6,-0.6 -0.668 22.1 76.8 -83.5 135.3 -6.8 11.3 -69.7 20 20 C G S S- 0 0 0 -2,-0.3 225,-0.2 -9,-0.3 226,-0.2 -0.764 76.9 -56.2 147.8 169.2 -9.5 13.0 -71.8 21 21 C E - 0 0 24 -2,-0.2 -11,-1.3 224,-0.1 2,-0.6 -0.467 32.8-151.8 -76.6 143.7 -11.6 16.1 -72.4 22 22 C V E +A 9 0A 11 719,-0.3 2,-0.3 -13,-0.2 -13,-0.2 -0.952 30.5 171.7-115.6 108.3 -13.6 17.8 -69.7 23 23 C L E -A 8 0A 35 -15,-2.1 -15,-1.1 -2,-0.6 810,-0.1 -0.865 33.7-133.4-125.4 150.6 -16.5 19.6 -71.4 24 24 C H >> - 0 0 20 -2,-0.3 4,-2.0 -17,-0.2 3,-0.6 -0.913 16.8-142.6-103.5 124.2 -19.7 21.5 -70.4 25 25 C P H 3> S+ 0 0 52 0, 0.0 4,-0.8 0, 0.0 -1,-0.1 0.629 100.6 50.5 -63.9 -17.5 -22.8 20.4 -72.4 26 26 C A H 3> S+ 0 0 63 2,-0.2 4,-1.0 3,-0.1 5,-0.1 0.814 109.4 49.5 -85.4 -36.4 -24.2 24.0 -72.5 27 27 C T H <> S+ 0 0 42 -3,-0.6 4,-1.0 2,-0.2 -1,-0.1 0.895 112.1 47.1 -69.6 -43.0 -20.9 25.5 -73.8 28 28 C V H X S+ 0 0 40 -4,-2.0 4,-2.4 1,-0.2 3,-0.2 0.883 110.8 51.2 -67.8 -40.8 -20.5 23.0 -76.7 29 29 C K H X S+ 0 0 148 -4,-0.8 4,-1.3 1,-0.2 -1,-0.2 0.754 108.4 53.1 -69.6 -24.9 -24.1 23.3 -77.8 30 30 C A H X S+ 0 0 63 -4,-1.0 4,-0.5 2,-0.2 -1,-0.2 0.751 110.6 48.5 -75.0 -27.5 -23.5 27.1 -77.9 31 31 C K H X S+ 0 0 43 -4,-1.0 4,-1.9 -3,-0.2 -2,-0.2 0.851 109.2 50.7 -79.7 -39.3 -20.5 26.4 -80.1 32 32 C K H X S+ 0 0 122 -4,-2.4 4,-1.9 1,-0.2 -2,-0.2 0.873 107.7 53.0 -65.7 -39.8 -22.3 24.1 -82.5 33 33 C E H < S+ 0 0 139 -4,-1.3 -1,-0.2 1,-0.2 -2,-0.2 0.730 111.9 46.9 -69.3 -23.7 -25.2 26.5 -83.1 34 34 C R H >< S+ 0 0 62 -4,-0.5 3,-0.6 2,-0.1 -2,-0.2 0.833 115.6 44.6 -80.1 -38.5 -22.6 29.2 -83.9 35 35 C D H >< S+ 0 0 5 -4,-1.9 3,-1.0 1,-0.2 -2,-0.2 0.675 100.8 67.7 -81.1 -20.1 -20.7 26.8 -86.3 36 36 C A T 3< S+ 0 0 76 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.1 0.645 76.3 85.2 -73.0 -15.8 -23.9 25.5 -87.9 37 37 C Q T < + 0 0 130 -3,-0.6 -1,-0.3 -4,-0.2 -2,-0.1 0.447 62.0 130.5 -64.2 -0.1 -24.3 29.0 -89.4 38 38 C Y < - 0 0 15 -3,-1.0 42,-0.1 1,-0.1 -3,-0.0 -0.426 66.8-119.3 -55.4 116.9 -22.0 27.5 -92.1 39 39 C P - 0 0 24 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.461 30.2-117.6 -64.6 130.0 -23.6 28.3 -95.5 40 40 C P - 0 0 101 0, 0.0 281,-0.0 0, 0.0 2,-0.0 -0.198 40.4 -79.6 -65.4 160.9 -24.5 25.1 -97.4 41 41 C A - 0 0 37 1,-0.1 3,-0.1 284,-0.0 2,-0.0 -0.298 47.5-110.7 -66.5 142.2 -22.9 24.3 -100.8 42 42 C L - 0 0 53 1,-0.1 3,-0.1 -3,-0.1 -1,-0.1 -0.319 45.3 -81.7 -71.1 155.1 -24.2 26.0 -104.0 43 43 C A - 0 0 80 1,-0.1 2,-0.2 -2,-0.0 -1,-0.1 -0.143 54.0 -89.5 -59.7 149.7 -26.1 24.0 -106.6 44 44 C A - 0 0 104 -3,-0.1 2,-0.2 1,-0.1 -1,-0.1 -0.408 48.2-157.1 -64.9 128.2 -24.2 21.9 -109.2 45 45 C V - 0 0 64 -2,-0.2 2,-0.2 -3,-0.1 24,-0.1 -0.522 26.7 -79.4-104.8 170.6 -23.4 23.9 -112.4 46 46 C K - 0 0 64 -2,-0.2 22,-0.3 1,-0.1 23,-0.2 -0.500 27.7-164.4 -72.8 134.5 -22.6 23.0 -116.0 47 47 C A + 0 0 79 -2,-0.2 2,-0.5 21,-0.1 -1,-0.1 0.470 60.7 101.4 -95.9 -5.7 -19.0 21.9 -116.7 48 48 C E + 0 0 96 18,-0.0 20,-0.1 2,-0.0 -2,-0.1 -0.724 58.5 67.1 -87.0 122.7 -19.3 22.4 -120.5 49 49 C G S S- 0 0 46 -2,-0.5 17,-0.0 17,-0.1 0, 0.0 -0.738 83.4 -59.5 149.0 163.7 -17.7 25.5 -121.8 50 50 C P - 0 0 75 0, 0.0 17,-0.6 0, 0.0 5,-0.0 -0.405 60.2 -98.8 -70.6 146.1 -14.4 27.4 -122.4 51 51 C P B >> -B 66 0B 42 0, 0.0 3,-1.3 0, 0.0 4,-1.0 -0.288 31.9-113.3 -62.6 151.2 -12.1 28.2 -119.4 52 52 C V H 3> S+ 0 0 0 13,-2.8 4,-2.4 10,-0.3 12,-0.2 0.499 106.9 79.2 -70.0 -4.9 -12.3 31.7 -118.0 53 53 C S H 34 S+ 0 0 69 10,-1.5 -1,-0.3 12,-0.2 6,-0.1 0.910 104.8 33.3 -64.2 -43.5 -8.7 32.5 -119.2 54 54 C Q H <4 S+ 0 0 159 -3,-1.3 -2,-0.2 9,-0.2 -1,-0.2 0.774 121.8 51.6 -79.2 -29.9 -10.1 33.1 -122.7 55 55 C V H < S+ 0 0 55 -4,-1.0 -2,-0.2 -5,-0.0 -3,-0.1 0.951 107.8 42.2 -75.8 -53.1 -13.4 34.5 -121.5 56 56 C Y < - 0 0 89 -4,-2.4 3,-0.2 7,-0.1 41,-0.0 -0.276 68.8-128.8-100.3-179.2 -12.4 37.2 -119.0 57 57 C K S S+ 0 0 176 1,-0.2 2,-0.3 -2,-0.1 -1,-0.1 0.855 92.8 27.7 -97.5 -44.4 -9.8 40.0 -118.7 58 58 C N S S+ 0 0 25 40,-0.0 2,-0.4 38,-0.0 -1,-0.2 -0.684 75.0 124.3-131.9 77.8 -8.0 39.6 -115.4 59 59 C V + 0 0 34 -2,-0.3 -3,-0.0 -3,-0.2 38,-0.0 -0.984 12.3 154.9-134.9 123.7 -7.9 36.0 -114.0 60 60 C K S S+ 0 0 155 -2,-0.4 -1,-0.1 3,-0.0 -7,-0.0 0.513 74.8 34.1-124.4 -13.3 -4.6 34.4 -113.1 61 61 C V S S+ 0 0 22 2,-0.0 3,-0.4 1,-0.0 -2,-0.1 0.808 121.2 36.8-109.9 -55.8 -5.4 31.7 -110.5 62 62 C L S > S+ 0 0 4 1,-0.2 3,-1.1 2,-0.1 -10,-0.3 0.029 79.7 125.4 -90.6 27.9 -8.9 30.2 -111.3 63 63 C G T 3 + 0 0 12 1,-0.2 -10,-1.5 -11,-0.1 -9,-0.2 0.708 62.6 59.7 -62.3 -27.1 -8.2 30.4 -115.1 64 64 C N T 3 S+ 0 0 120 -3,-0.4 -1,-0.2 -13,-0.2 -2,-0.1 0.741 87.2 94.9 -74.9 -25.3 -9.0 26.8 -115.8 65 65 C L S < S- 0 0 12 -3,-1.1 -13,-2.8 -14,-0.1 -12,-0.2 -0.224 77.8-110.4 -70.0 155.8 -12.6 26.9 -114.5 66 66 C T B > -B 51 0B 11 -15,-0.2 4,-2.4 -14,-0.1 5,-0.2 -0.338 30.1-107.1 -77.8 165.7 -15.7 27.4 -116.6 67 67 C E H > S+ 0 0 88 -17,-0.6 4,-1.9 1,-0.2 5,-0.2 0.813 121.2 54.1 -64.2 -32.5 -17.8 30.6 -116.5 68 68 C A H > S+ 0 0 37 -22,-0.3 4,-1.2 2,-0.2 -1,-0.2 0.866 113.3 41.7 -68.0 -39.1 -20.5 28.7 -114.6 69 69 C E H > S+ 0 0 50 -23,-0.2 4,-2.1 2,-0.2 -2,-0.2 0.830 113.0 54.1 -76.1 -34.6 -18.0 27.5 -112.0 70 70 C F H X S+ 0 0 27 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.885 109.6 45.6 -69.2 -42.9 -16.3 30.9 -111.7 71 71 C L H X S+ 0 0 90 -4,-1.9 4,-2.0 2,-0.2 -1,-0.2 0.868 112.8 52.2 -66.8 -38.4 -19.5 32.8 -111.0 72 72 C R H X S+ 0 0 27 -4,-1.2 4,-2.0 2,-0.2 -2,-0.2 0.891 109.0 50.4 -61.4 -43.0 -20.5 30.1 -108.5 73 73 C T H X S+ 0 0 4 -4,-2.1 4,-2.7 2,-0.2 -2,-0.2 0.928 112.3 46.2 -60.2 -47.1 -17.1 30.5 -106.8 74 74 C M H X S+ 0 0 55 -4,-2.2 4,-1.6 1,-0.2 -2,-0.2 0.795 111.2 52.2 -68.6 -30.5 -17.6 34.3 -106.6 75 75 C T H X S+ 0 0 74 -4,-2.0 4,-1.0 2,-0.2 -1,-0.2 0.848 113.9 44.1 -70.3 -36.5 -21.1 33.9 -105.3 76 76 C A H X S+ 0 0 0 -4,-2.0 4,-0.5 2,-0.2 -2,-0.2 0.868 109.8 55.4 -74.1 -39.7 -19.7 31.6 -102.6 77 77 C I H >X S+ 0 0 34 -4,-2.7 4,-2.2 1,-0.2 3,-1.1 0.897 106.8 50.5 -59.0 -44.1 -16.8 33.9 -101.8 78 78 C T H 3< S+ 0 0 38 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.844 104.9 58.1 -63.3 -35.6 -19.1 36.8 -101.2 79 79 C E H 3< S+ 0 0 86 -4,-1.0 -1,-0.2 1,-0.2 -2,-0.2 0.595 117.0 33.2 -71.7 -12.4 -21.2 34.6 -98.8 80 80 C W H << S+ 0 0 4 -3,-1.1 58,-1.7 -4,-0.5 59,-0.5 0.644 129.0 28.9-114.6 -25.7 -18.1 34.0 -96.6 81 81 C V S < S+ 0 0 29 -4,-2.2 -3,-0.2 57,-0.2 3,-0.2 0.871 130.3 1.9-101.5 -71.9 -16.1 37.2 -96.9 82 82 C S > + 0 0 6 -5,-0.3 4,-1.6 57,-0.2 3,-0.3 -0.675 64.9 143.9-128.2 78.1 -18.2 40.3 -97.5 83 83 C P T 4 + 0 0 54 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.691 69.1 66.8 -85.0 -19.7 -22.0 39.6 -97.6 84 84 C Q T 4 S+ 0 0 181 54,-0.2 -2,-0.1 -3,-0.2 -5,-0.0 0.638 119.6 20.3 -76.4 -16.1 -23.0 42.9 -95.9 85 85 C E T 4 S- 0 0 117 -3,-0.3 3,-0.4 1,-0.2 2,-0.3 0.668 99.0-156.2-118.9 -41.3 -21.8 44.9 -98.9 86 86 C G >< - 0 0 17 -4,-1.6 3,-0.8 1,-0.2 4,-0.2 -0.775 53.4 -15.0 107.5-143.2 -21.7 42.4 -101.7 87 87 C C G >> S+ 0 0 84 -2,-0.3 4,-1.2 1,-0.2 3,-1.2 0.832 125.4 65.5 -68.7 -35.1 -19.8 42.3 -105.0 88 88 C T G 34 S+ 0 0 45 -3,-0.4 -1,-0.2 1,-0.3 5,-0.1 0.450 79.2 81.5 -74.6 -2.6 -18.7 45.9 -104.8 89 89 C Y G <4 S+ 0 0 33 -3,-0.8 -1,-0.3 -7,-0.2 -2,-0.1 0.844 115.4 13.6 -68.7 -33.9 -16.6 45.4 -101.6 90 90 C C T <4 S+ 0 0 23 -3,-1.2 11,-0.4 -4,-0.2 2,-0.3 0.472 127.6 62.3-118.4 -11.3 -13.7 44.2 -103.7 91 91 C H S < S- 0 0 35 -4,-1.2 2,-0.4 9,-0.1 5,-0.2 -0.812 77.1-121.6-115.5 154.5 -14.9 45.3 -107.2 92 92 C D - 0 0 70 3,-1.3 6,-0.1 6,-0.3 -3,-0.1 -0.789 32.6-125.6 -85.0 141.5 -15.8 48.5 -108.9 93 93 C E S S+ 0 0 155 -2,-0.4 3,-0.1 1,-0.2 -1,-0.1 0.835 106.7 34.4 -61.6 -37.8 -19.4 48.4 -110.0 94 94 C N S S+ 0 0 156 1,-0.2 2,-0.5 2,-0.0 -1,-0.2 0.694 122.8 46.6 -89.0 -22.9 -18.7 49.3 -113.7 95 95 C N + 0 0 68 1,-0.1 -3,-1.3 3,-0.0 -1,-0.2 -0.936 50.8 172.3-130.3 107.7 -15.4 47.4 -113.9 96 96 C L S S+ 0 0 109 -2,-0.5 -1,-0.1 -5,-0.2 -3,-0.1 0.552 82.5 55.1 -88.6 -9.9 -15.0 43.9 -112.5 97 97 C A S S+ 0 0 17 -40,-0.0 -1,-0.2 -6,-0.0 -2,-0.0 0.778 86.8 92.5 -92.0 -32.7 -11.4 43.5 -114.0 98 98 C S - 0 0 49 1,-0.1 -6,-0.3 -6,-0.1 3,-0.2 -0.269 65.3-146.1 -67.1 150.6 -9.8 46.6 -112.4 99 99 C E + 0 0 72 1,-0.2 6,-0.2 -8,-0.1 -1,-0.1 -0.259 51.8 133.9-111.7 43.0 -8.0 46.3 -109.1 100 100 C A + 0 0 79 4,-0.1 2,-0.3 -10,-0.0 -1,-0.2 0.735 59.5 62.1 -67.9 -27.0 -8.9 49.8 -107.8 101 101 C K S >> S- 0 0 85 -11,-0.4 3,-1.1 -3,-0.2 4,-0.6 -0.778 81.0-128.6-106.0 150.5 -9.9 48.6 -104.3 102 102 C Y H 3> S+ 0 0 84 -2,-0.3 4,-1.4 1,-0.2 5,-0.2 0.771 100.1 66.2 -68.7 -31.3 -7.7 47.0 -101.7 103 103 C P H 34 S+ 0 0 15 0, 0.0 4,-0.5 0, 0.0 -1,-0.2 0.467 96.1 62.1 -73.9 3.5 -9.9 43.9 -100.9 104 104 C Y H <> S+ 0 0 30 -3,-1.1 4,-1.6 2,-0.1 -2,-0.2 0.893 104.8 41.2 -86.6 -50.9 -9.3 42.7 -104.5 105 105 C V H X S+ 0 0 50 -4,-0.6 4,-1.0 1,-0.2 -3,-0.1 0.812 116.7 49.3 -69.8 -33.3 -5.5 42.2 -104.4 106 106 C V H X S+ 0 0 17 -4,-1.4 4,-2.1 2,-0.2 -1,-0.2 0.889 108.1 55.6 -70.2 -40.7 -5.5 40.7 -100.8 107 107 C A H > S+ 0 0 40 -4,-0.5 4,-1.4 1,-0.2 -2,-0.2 0.856 105.2 51.1 -60.1 -39.8 -8.3 38.3 -101.9 108 108 C R H X S+ 0 0 52 -4,-1.6 4,-1.3 2,-0.2 -1,-0.2 0.816 111.6 47.4 -70.2 -31.9 -6.2 37.0 -104.8 109 109 C R H X S+ 0 0 79 -4,-1.0 4,-0.9 2,-0.2 -2,-0.2 0.816 110.3 53.3 -73.7 -33.1 -3.3 36.4 -102.4 110 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