==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER STRUCTURAL PROTEIN 01-NOV-09 2WX3 . COMPND 2 MOLECULE: MRNA-DECAPPING ENZYME 1A; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR F.TRITSCHLER,C.MOTZ,O.WEICHENRIEDER . 132 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8092.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 94 71.2 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 . 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 . 5 3.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 4 3.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 81 61.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 3.0 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 0 0 0 0 0 0 0 0 1 2 1 0 0 1 0 0 1 0 0 0 0 0 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 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 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 1 532 A G 0 0 103 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 154.2 26.0 45.7 7.4 2 533 A P - 0 0 129 0, 0.0 2,-0.3 0, 0.0 0, 0.0 -0.033 360.0-144.9 -67.6 164.7 23.5 43.1 6.1 3 534 A H - 0 0 151 98,-0.0 2,-0.2 99,-0.0 95,-0.1 -0.777 26.4 -89.7-124.7 169.9 23.2 39.5 7.4 4 535 A M - 0 0 35 -2,-0.3 2,-0.2 94,-0.1 94,-0.0 -0.600 48.7-117.5 -75.6 146.6 22.3 36.1 5.9 5 536 A A >> - 0 0 63 -2,-0.2 4,-1.7 1,-0.1 3,-0.8 -0.468 28.0-100.1 -82.7 159.8 18.6 35.3 5.9 6 537 A D H 3> S+ 0 0 117 1,-0.2 4,-3.1 2,-0.2 5,-0.2 0.778 116.8 61.7 -52.7 -33.8 17.1 32.4 7.9 7 538 A L H 3> S+ 0 0 112 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.934 106.9 43.7 -63.0 -45.0 16.8 30.1 4.9 8 539 A S H <> S+ 0 0 29 -3,-0.8 4,-2.1 2,-0.2 -1,-0.2 0.897 114.3 50.9 -64.0 -42.6 20.6 30.1 4.2 9 540 A I H X S+ 0 0 18 -4,-1.7 4,-2.1 1,-0.2 -2,-0.2 0.944 110.6 48.7 -61.0 -49.8 21.3 29.6 7.8 10 541 A I H < S+ 0 0 113 -4,-3.1 4,-0.4 1,-0.2 -1,-0.2 0.874 114.7 44.0 -61.3 -37.8 18.9 26.7 8.1 11 542 A L H < S+ 0 0 44 -4,-2.1 4,-0.3 -5,-0.2 81,-0.2 0.777 118.5 44.7 -79.0 -26.8 20.3 24.9 5.0 12 543 A S H >X S+ 0 0 0 -4,-2.1 4,-1.6 -5,-0.2 3,-0.9 0.732 87.3 93.0 -80.7 -29.3 24.0 25.6 6.0 13 544 A K H 3X S+ 0 0 56 -4,-2.1 4,-2.4 1,-0.2 3,-0.3 0.816 84.6 46.1 -40.9 -51.0 23.7 24.6 9.7 14 545 A S H 3> S+ 0 0 67 -4,-0.4 4,-2.5 1,-0.2 -1,-0.2 0.866 112.5 49.1 -77.0 -25.7 24.7 21.0 9.6 15 546 A Q H <> S+ 0 0 19 -3,-0.9 4,-1.5 -4,-0.3 -1,-0.2 0.805 112.6 49.4 -71.7 -30.8 27.7 21.5 7.3 16 547 A L H X S+ 0 0 1 -4,-1.6 4,-2.0 -3,-0.3 5,-0.2 0.872 110.9 49.7 -74.6 -40.0 28.9 24.3 9.5 17 548 A Q H X S+ 0 0 37 -4,-2.4 4,-3.2 -5,-0.3 5,-0.2 0.985 113.1 46.2 -60.4 -57.4 28.4 22.0 12.5 18 549 A D H X S+ 0 0 81 -4,-2.5 4,-2.4 1,-0.2 -1,-0.2 0.787 108.9 56.6 -53.4 -35.0 30.4 19.2 10.8 19 550 A T H X S+ 0 0 3 -4,-1.5 4,-2.2 2,-0.2 -1,-0.2 0.972 112.9 39.2 -64.8 -52.6 33.1 21.6 9.8 20 551 A L H X S+ 0 0 0 -4,-2.0 4,-2.4 1,-0.2 -2,-0.2 0.902 116.2 52.3 -64.0 -42.4 33.8 22.7 13.4 21 552 A I H X S+ 0 0 29 -4,-3.2 4,-2.1 -5,-0.2 5,-0.3 0.893 106.9 52.5 -60.4 -38.4 33.4 19.2 14.6 22 553 A H H X S+ 0 0 85 -4,-2.4 4,-2.7 -5,-0.2 5,-0.3 0.969 112.7 45.3 -61.2 -48.8 35.9 18.0 12.1 23 554 A L H X S+ 0 0 3 -4,-2.2 4,-1.7 1,-0.2 7,-0.3 0.862 111.6 51.4 -62.4 -39.3 38.4 20.6 13.3 24 555 A I H < S+ 0 0 5 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.879 118.5 37.0 -68.3 -38.8 37.8 20.0 17.0 25 556 A K H < S+ 0 0 129 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.843 128.4 29.6 -78.9 -35.1 38.3 16.2 16.6 26 557 A N H < S+ 0 0 110 -4,-2.7 2,-0.5 -5,-0.3 -3,-0.2 0.488 106.5 65.3-114.4 -1.1 41.1 16.1 14.1 27 558 A D >X + 0 0 58 -4,-1.7 4,-1.3 -5,-0.3 3,-1.1 -0.830 45.5 179.6-129.0 94.6 43.2 19.2 14.4 28 559 A S H 3> S+ 0 0 56 -2,-0.5 4,-1.8 1,-0.3 -1,-0.1 0.820 88.4 59.5 -58.6 -30.6 45.1 19.5 17.8 29 560 A S H 3> S+ 0 0 39 2,-0.2 4,-1.5 1,-0.2 -1,-0.3 0.728 97.6 58.3 -67.9 -28.1 46.5 22.8 16.4 30 561 A F H <> S+ 0 0 9 -3,-1.1 4,-1.6 -7,-0.3 -2,-0.2 0.936 109.4 43.0 -70.0 -44.6 42.9 24.2 16.1 31 562 A L H X S+ 0 0 2 -4,-1.3 4,-2.5 -8,-0.3 -2,-0.2 0.852 108.9 59.4 -69.9 -33.2 42.3 23.7 19.8 32 563 A S H X S+ 0 0 27 -4,-1.8 4,-2.9 1,-0.2 -1,-0.2 0.897 105.5 49.8 -53.5 -45.4 45.8 25.0 20.6 33 564 A T H X S+ 0 0 36 -4,-1.5 4,-2.6 2,-0.2 5,-0.3 0.903 109.2 49.9 -66.6 -41.5 44.8 28.3 18.9 34 565 A L H X S+ 0 0 0 -4,-1.6 4,-2.7 1,-0.2 -2,-0.2 0.956 114.0 46.3 -62.5 -46.8 41.5 28.6 20.8 35 566 A H H X S+ 0 0 9 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.896 114.5 46.7 -62.7 -43.9 43.4 28.0 24.1 36 567 A E H X S+ 0 0 123 -4,-2.9 4,-3.9 2,-0.2 5,-0.4 0.954 114.0 46.4 -63.0 -53.4 46.1 30.4 23.3 37 568 A V H X>S+ 0 0 20 -4,-2.6 4,-2.2 1,-0.2 5,-1.9 0.897 111.9 51.3 -60.3 -40.0 43.8 33.2 22.1 38 569 A Y H <>S+ 0 0 49 -4,-2.7 5,-1.9 -5,-0.3 -1,-0.2 0.965 119.0 37.4 -60.1 -48.1 41.6 32.8 25.1 39 570 A L H <5S+ 0 0 92 -4,-2.2 -2,-0.2 -5,-0.2 -3,-0.2 0.956 126.3 35.8 -63.3 -52.3 44.6 33.0 27.5 40 571 A Q H <5S+ 0 0 151 -4,-3.9 -3,-0.2 -5,-0.2 -2,-0.2 0.890 134.3 15.2 -75.4 -42.1 46.5 35.6 25.6 41 572 A V T <5S+ 0 0 85 -4,-2.2 -3,-0.2 -5,-0.4 -4,-0.1 0.899 122.5 43.4-101.6 -60.2 43.7 37.9 24.2 42 573 A L T < 0 0 58 -5,-1.9 -3,-0.2 14,-0.1 -4,-0.1 0.780 360.0 360.0 -70.1 -33.8 40.3 37.3 25.8 43 574 A T < 0 0 108 -5,-1.9 -4,-0.0 -6,-0.2 0, 0.0 -0.441 360.0 360.0 -63.6 360.0 41.1 37.1 29.6 44 !* 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 45 535 B M 0 0 132 0, 0.0 3,-0.1 0, 0.0 -14,-0.1 0.000 360.0 360.0 360.0 104.1 50.5 20.1 19.4 46 536 B A + 0 0 102 1,-0.1 2,-0.4 2,-0.0 84,-0.0 0.797 360.0 7.0 -56.4 -54.9 51.3 17.5 22.1 47 537 B D - 0 0 39 82,-0.1 2,-0.7 -19,-0.0 -1,-0.1 -0.985 51.7-153.1-146.3 131.8 48.9 17.8 25.1 48 538 B L + 0 0 31 -2,-0.4 80,-0.0 1,-0.2 82,-0.0 -0.895 25.1 156.6-110.8 111.3 45.9 19.9 26.0 49 539 B S + 0 0 88 -2,-0.7 -1,-0.2 80,-0.1 2,-0.1 0.659 49.4 92.3-100.5 -25.8 45.3 20.6 29.7 50 540 B I - 0 0 63 1,-0.0 2,-0.4 75,-0.0 -15,-0.1 -0.424 55.3-165.8 -70.9 147.2 43.1 23.8 29.4 51 541 B I - 0 0 95 -2,-0.1 2,-0.2 -16,-0.1 71,-0.0 -0.922 7.4-151.3-136.8 108.2 39.4 23.3 29.3 52 542 B L - 0 0 2 -2,-0.4 2,-0.1 1,-0.1 -17,-0.0 -0.533 15.7-124.8 -81.3 148.3 37.3 26.2 28.2 53 543 B S > - 0 0 48 -2,-0.2 4,-2.7 1,-0.1 5,-0.3 -0.360 37.4 -93.9 -75.8 171.2 33.7 26.5 29.5 54 544 B K H > S+ 0 0 84 1,-0.2 4,-2.5 2,-0.2 5,-0.1 0.913 127.2 42.5 -53.7 -46.4 30.9 26.8 27.0 55 545 B S H > S+ 0 0 65 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.776 111.4 54.8 -79.2 -22.8 30.9 30.6 27.1 56 546 B Q H > S+ 0 0 55 2,-0.2 4,-2.1 3,-0.1 -2,-0.2 0.947 111.4 45.8 -66.6 -44.9 34.7 30.8 27.0 57 547 B L H X S+ 0 0 1 -4,-2.7 4,-3.2 2,-0.2 5,-0.3 0.944 113.9 49.1 -58.2 -50.1 34.6 28.6 23.8 58 548 B Q H X S+ 0 0 41 -4,-2.5 4,-2.6 -5,-0.3 5,-0.3 0.959 112.0 47.7 -54.1 -55.5 31.8 30.7 22.3 59 549 B D H X S+ 0 0 80 -4,-2.2 4,-1.9 1,-0.2 -1,-0.2 0.872 115.3 45.5 -57.1 -39.2 33.6 34.0 23.0 60 550 B T H X S+ 0 0 0 -4,-2.1 4,-2.5 2,-0.2 5,-0.2 0.933 110.6 51.4 -75.5 -43.9 36.9 32.7 21.6 61 551 B L H X S+ 0 0 1 -4,-3.2 4,-2.8 1,-0.2 5,-0.2 0.941 112.9 47.1 -55.8 -44.7 35.3 31.2 18.5 62 552 B I H X S+ 0 0 30 -4,-2.6 4,-2.5 -5,-0.3 5,-0.2 0.884 109.5 53.1 -68.8 -37.7 33.6 34.5 17.7 63 553 B H H X S+ 0 0 60 -4,-1.9 4,-2.7 -5,-0.3 5,-0.4 0.943 113.9 42.7 -60.5 -45.2 36.7 36.6 18.3 64 554 B L H X S+ 0 0 2 -4,-2.5 4,-2.6 2,-0.2 8,-0.3 0.947 113.2 50.5 -70.2 -44.7 38.7 34.5 15.9 65 555 B I H < S+ 0 0 1 -4,-2.8 -1,-0.2 -5,-0.2 -2,-0.2 0.895 117.8 42.0 -59.7 -36.9 35.9 34.3 13.3 66 556 B K H < S+ 0 0 130 -4,-2.5 -2,-0.2 -5,-0.2 -1,-0.2 0.941 132.6 15.1 -70.2 -47.1 35.5 38.1 13.4 67 557 B N H < S+ 0 0 104 -4,-2.7 2,-0.8 -5,-0.2 -3,-0.2 0.649 99.0 86.4-115.1 -18.4 39.2 39.1 13.6 68 558 B D X - 0 0 49 -4,-2.6 4,-2.1 -5,-0.4 3,-0.3 -0.754 51.0-166.7-104.8 112.0 41.6 36.3 12.6 69 559 B S H > S+ 0 0 92 -2,-0.8 4,-1.3 1,-0.3 -1,-0.2 0.823 85.0 40.7 -66.8 -44.4 42.2 36.2 8.9 70 560 B S H > S+ 0 0 74 2,-0.2 4,-2.5 1,-0.2 -1,-0.3 0.734 109.2 61.2 -74.0 -27.6 43.9 32.8 8.5 71 561 B F H > S+ 0 0 12 -3,-0.3 4,-2.0 2,-0.2 -2,-0.2 0.936 106.1 47.1 -63.0 -47.1 41.6 31.2 11.0 72 562 B L H X S+ 0 0 16 -4,-2.1 4,-2.9 -8,-0.3 -2,-0.2 0.876 109.7 53.5 -58.5 -41.6 38.7 32.0 8.7 73 563 B S H X S+ 0 0 35 -4,-1.3 4,-2.9 1,-0.2 -2,-0.2 0.928 108.9 50.0 -61.6 -45.4 40.6 30.7 5.6 74 564 B T H X S+ 0 0 55 -4,-2.5 4,-1.7 2,-0.2 -1,-0.2 0.862 111.4 47.1 -58.9 -42.5 41.1 27.5 7.5 75 565 B L H X S+ 0 0 1 -4,-2.0 4,-2.7 2,-0.2 -2,-0.2 0.948 113.0 50.6 -63.1 -45.0 37.4 27.2 8.3 76 566 B H H X S+ 0 0 37 -4,-2.9 4,-2.5 1,-0.2 -2,-0.2 0.929 109.1 49.9 -60.3 -50.7 36.5 28.0 4.7 77 567 B E H X S+ 0 0 128 -4,-2.9 4,-1.8 1,-0.2 -1,-0.2 0.858 113.9 44.6 -51.8 -44.6 38.9 25.4 3.3 78 568 B V H X S+ 0 0 15 -4,-1.7 4,-2.9 1,-0.2 -1,-0.2 0.895 111.2 54.9 -74.4 -36.7 37.5 22.6 5.6 79 569 B Y H X S+ 0 0 0 -4,-2.7 4,-2.9 2,-0.2 -2,-0.2 0.906 107.5 48.3 -56.7 -45.9 34.0 23.7 4.9 80 570 B L H X S+ 0 0 55 -4,-2.5 4,-2.4 1,-0.2 6,-0.2 0.924 111.6 51.2 -66.4 -37.9 34.4 23.4 1.1 81 571 B Q H <>S+ 0 0 114 -4,-1.8 5,-1.7 -5,-0.2 -2,-0.2 0.903 113.2 45.0 -61.4 -42.4 35.9 20.0 1.8 82 572 B V H ><5S+ 0 0 35 -4,-2.9 3,-1.2 3,-0.2 -2,-0.2 0.927 114.5 49.0 -64.1 -43.1 32.9 19.1 3.9 83 573 B L H 3<5S+ 0 0 26 -4,-2.9 -2,-0.2 1,-0.3 -3,-0.2 0.935 111.8 45.5 -64.9 -52.9 30.4 20.5 1.4 84 574 B T T 3<5S- 0 0 89 -4,-2.4 -1,-0.3 -5,-0.2 -2,-0.2 0.258 107.1-124.4 -75.6 12.9 31.8 18.8 -1.7 85 575 B K T < 5 0 0 180 -3,-1.2 -3,-0.2 1,-0.2 -2,-0.1 0.836 360.0 360.0 41.3 40.1 32.0 15.4 0.2 86 576 B N < 0 0 162 -5,-1.7 -1,-0.2 -6,-0.2 -2,-0.2 -0.991 360.0 360.0-124.4 360.0 35.8 15.4 -0.7 87 !* 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 88 536 C A 0 0 157 0, 0.0 2,-1.5 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 38.4 14.0 17.0 -0.2 89 537 C D + 0 0 160 2,-0.0 2,-0.2 1,-0.0 0, 0.0 -0.427 360.0 178.9 -91.8 69.0 17.8 17.2 0.8 90 538 C L - 0 0 115 -2,-1.5 2,-0.3 1,-0.0 -1,-0.0 -0.432 10.8-172.6 -83.4 132.5 19.1 20.6 -0.4 91 539 C S - 0 0 57 -2,-0.2 2,-0.3 -76,-0.0 -79,-0.1 -0.902 3.4-166.2-113.3 150.5 22.6 22.0 0.1 92 540 C I - 0 0 46 -2,-0.3 2,-0.5 -81,-0.2 -9,-0.0 -0.874 19.7-121.9-128.1 162.6 23.8 25.5 -0.7 93 541 C I - 0 0 115 -2,-0.3 2,-0.3 -10,-0.0 -81,-0.0 -0.934 21.0-156.8-108.4 126.3 27.3 27.0 -1.0 94 542 C L - 0 0 1 -2,-0.5 2,-0.1 1,-0.1 -2,-0.0 -0.749 16.6-127.7 -91.3 142.8 28.2 29.9 1.2 95 543 C S > - 0 0 55 -2,-0.3 4,-2.1 1,-0.1 5,-0.1 -0.298 37.3 -97.1 -70.2 175.3 31.0 32.3 0.1 96 544 C K H > S+ 0 0 74 2,-0.2 4,-2.6 1,-0.2 5,-0.1 0.913 126.4 47.5 -62.4 -44.2 33.7 32.9 2.7 97 545 C S H > S+ 0 0 86 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.852 112.9 48.2 -61.3 -38.3 32.1 36.2 3.9 98 546 C Q H > S+ 0 0 76 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.808 110.7 52.0 -73.9 -30.6 28.7 34.5 4.1 99 547 C L H X S+ 0 0 2 -4,-2.1 4,-2.7 2,-0.2 5,-0.3 0.941 108.3 51.6 -65.9 -46.8 30.3 31.6 6.1 100 548 C Q H X S+ 0 0 54 -4,-2.6 4,-1.9 1,-0.2 -2,-0.2 0.938 114.1 43.4 -52.7 -52.0 31.8 34.2 8.5 101 549 C D H X S+ 0 0 39 -4,-2.1 4,-2.3 2,-0.2 -1,-0.2 0.931 115.3 48.0 -60.4 -49.0 28.4 35.8 9.1 102 550 C T H X S+ 0 0 0 -4,-2.3 4,-2.7 2,-0.2 -2,-0.2 0.936 111.0 49.1 -61.4 -51.8 26.5 32.5 9.4 103 551 C L H X S+ 0 0 4 -4,-2.7 4,-2.5 1,-0.2 5,-0.3 0.894 111.2 51.4 -55.8 -41.5 29.0 30.9 11.9 104 552 C I H X S+ 0 0 36 -4,-1.9 4,-2.4 -5,-0.3 5,-0.3 0.938 110.0 49.2 -64.1 -39.9 28.8 34.0 14.0 105 553 C H H X>S+ 0 0 71 -4,-2.3 4,-2.8 1,-0.2 5,-0.6 0.939 113.6 46.7 -59.8 -45.2 25.1 33.9 14.0 106 554 C L H X5S+ 0 0 1 -4,-2.7 4,-1.6 1,-0.2 8,-0.4 0.891 115.6 42.7 -71.7 -37.0 25.1 30.2 15.0 107 555 C I H <5S+ 0 0 1 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.893 120.0 43.3 -74.0 -42.0 27.6 30.4 17.8 108 556 C K H <5S+ 0 0 137 -4,-2.4 -2,-0.2 -5,-0.3 -3,-0.2 0.906 132.9 15.7 -63.7 -43.9 26.2 33.6 19.2 109 557 C N H <5S+ 0 0 103 -4,-2.8 2,-1.1 -5,-0.3 -3,-0.2 0.690 103.4 77.9-115.2 -27.1 22.4 32.6 19.0 110 558 C D X< + 0 0 44 -4,-1.6 4,-2.3 -5,-0.6 3,-0.5 -0.726 50.4 179.9 -93.7 96.5 21.9 28.9 18.4 111 559 C S H > S+ 0 0 89 -2,-1.1 4,-2.4 1,-0.3 -1,-0.2 0.833 81.8 54.8 -70.7 -28.4 22.5 27.4 21.9 112 560 C S H > S+ 0 0 71 2,-0.2 4,-1.5 1,-0.2 -1,-0.3 0.819 107.8 49.7 -69.7 -31.4 21.8 23.9 20.6 113 561 C F H > S+ 0 0 0 -3,-0.5 4,-1.8 -7,-0.2 -2,-0.2 0.920 113.6 46.0 -69.0 -49.2 24.5 24.3 17.9 114 562 C L H X S+ 0 0 10 -4,-2.3 4,-2.4 -8,-0.4 -2,-0.2 0.819 109.0 55.1 -58.6 -41.1 27.0 25.6 20.6 115 563 C S H X S+ 0 0 34 -4,-2.4 4,-2.9 2,-0.2 5,-0.2 0.911 107.2 51.3 -61.9 -40.9 26.1 22.7 23.1 116 564 C T H X S+ 0 0 45 -4,-1.5 4,-2.0 2,-0.2 5,-0.2 0.949 111.3 46.5 -61.5 -50.6 26.9 20.2 20.4 117 565 C L H X S+ 0 0 0 -4,-1.8 4,-3.0 1,-0.2 -2,-0.2 0.948 115.9 46.1 -53.3 -49.1 30.4 21.8 19.8 118 566 C H H X S+ 0 0 16 -4,-2.4 4,-3.0 1,-0.2 -2,-0.2 0.899 109.6 52.4 -69.9 -38.3 31.1 22.1 23.5 119 567 C E H X S+ 0 0 116 -4,-2.9 4,-1.9 2,-0.2 -1,-0.2 0.900 114.0 44.2 -60.5 -44.0 30.1 18.5 24.3 120 568 C V H X S+ 0 0 28 -4,-2.0 4,-2.3 -5,-0.2 -2,-0.2 0.891 111.5 53.5 -66.6 -42.4 32.3 17.2 21.5 121 569 C Y H X S+ 0 0 0 -4,-3.0 4,-2.4 -5,-0.2 -2,-0.2 0.961 109.8 48.6 -55.1 -48.7 35.1 19.6 22.7 122 570 C L H X S+ 0 0 45 -4,-3.0 4,-2.5 1,-0.2 5,-0.3 0.920 110.0 52.3 -55.8 -45.3 34.8 18.2 26.2 123 571 C Q H X S+ 0 0 118 -4,-1.9 4,-1.9 1,-0.2 -1,-0.2 0.906 109.7 47.8 -59.5 -47.4 34.9 14.6 24.9 124 572 C V H X S+ 0 0 18 -4,-2.3 4,-2.2 2,-0.2 -1,-0.2 0.906 112.9 47.9 -61.0 -45.5 38.1 15.2 22.9 125 573 C L H X S+ 0 0 10 -4,-2.4 4,-1.1 -5,-0.2 -2,-0.2 0.943 114.4 44.3 -66.1 -48.0 40.0 16.9 25.8 126 574 C T H < S+ 0 0 94 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.856 116.4 47.6 -64.3 -34.9 39.1 14.3 28.4 127 575 C K H < S+ 0 0 155 -4,-1.9 -1,-0.2 -5,-0.3 -2,-0.2 0.882 116.4 42.3 -73.2 -38.1 39.9 11.4 26.1 128 576 C N H < S+ 0 0 100 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.531 78.6 125.2 -90.6 -8.0 43.2 12.8 24.8 129 577 C K < - 0 0 71 -4,-1.1 2,-0.1 -5,-0.1 -80,-0.1 -0.335 61.8-127.2 -57.0 117.7 44.7 14.0 28.2 130 578 C D - 0 0 72 1,-0.1 -1,-0.1 -2,-0.1 -2,-0.1 -0.460 9.1-129.2 -61.4 142.2 48.1 12.4 28.6 131 579 C N S S+ 0 0 158 -2,-0.1 2,-0.3 1,-0.1 -1,-0.1 0.867 90.0 25.3 -58.6 -38.9 48.6 10.6 31.9 132 580 C H - 0 0 162 -3,-0.0 2,-0.2 2,-0.0 -1,-0.1 -0.948 63.4-160.7-129.8 149.3 51.8 12.4 32.5 133 581 C N 0 0 103 -2,-0.3 -2,-0.0 1,-0.1 0, 0.0 -0.694 360.0 360.0-112.8 176.5 53.4 15.7 31.5 134 582 C L 0 0 253 -2,-0.2 -1,-0.1 0, 0.0 -2,-0.0 0.857 360.0 360.0 -76.2 360.0 57.1 16.6 31.6