==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 09-MAR-04 1SMQ . COMPND 2 MOLECULE: RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE SMALL CHAIN . SOURCE 2 ORGANISM_SCIENTIFIC: SACCHAROMYCES CEREVISIAE; . AUTHOR M.SOMMERHALTER,W.C.VOEGTLI,D.L.PERLSTEIN,J.GE,J.STUBBE, . 1294 10 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 58549.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1044 80.7 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 . 50 3.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 206 15.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 733 56.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 48 3.7 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 4 0 1 0 6 4 4 4 7 8 4 0 0 0 0 9 0 0 1 0 0 0 0 4 4 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 26 A L >> 0 0 174 0, 0.0 4,-1.3 0, 0.0 3,-0.7 0.000 360.0 360.0 360.0-170.0 6.0 17.5 1.1 2 27 A N H 3> + 0 0 112 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.689 360.0 81.8 -57.7 -16.0 8.9 15.1 1.1 3 28 A K H 3> S+ 0 0 143 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.974 93.1 38.6 -53.8 -63.7 9.1 16.3 -2.5 4 29 A E H <> S+ 0 0 86 -3,-0.7 4,-3.5 1,-0.3 5,-0.2 0.906 113.0 57.5 -55.4 -44.9 11.0 19.5 -1.7 5 30 A L H X S+ 0 0 23 -4,-1.3 4,-2.8 1,-0.2 5,-0.3 0.936 108.5 47.9 -51.2 -46.2 13.0 17.6 0.9 6 31 A E H X S+ 0 0 119 -4,-2.9 4,-2.9 2,-0.2 -2,-0.2 0.930 110.5 49.4 -61.7 -47.3 14.0 15.3 -1.9 7 32 A T H X S+ 0 0 82 -4,-2.4 4,-2.5 1,-0.2 -2,-0.2 0.960 114.1 48.3 -55.7 -49.7 14.9 18.1 -4.3 8 33 A L H X S+ 0 0 9 -4,-3.5 4,-0.8 2,-0.2 -2,-0.2 0.859 112.6 44.2 -58.2 -45.9 17.0 19.6 -1.4 9 34 A R H >< S+ 0 0 81 -4,-2.8 3,-0.7 -5,-0.2 -1,-0.2 0.908 112.3 57.8 -67.3 -37.1 18.9 16.4 -0.5 10 35 A E H >X S+ 0 0 116 -4,-2.9 3,-2.2 -5,-0.3 4,-0.6 0.920 98.1 55.9 -56.8 -51.4 19.3 16.0 -4.3 11 36 A E H 3< S+ 0 0 122 -4,-2.5 -1,-0.3 1,-0.3 4,-0.3 0.811 121.1 34.0 -52.8 -28.0 21.1 19.3 -4.8 12 37 A N T << S+ 0 0 27 -4,-0.8 4,-0.5 -3,-0.7 -1,-0.3 -0.256 88.8 99.1-123.1 43.1 23.4 17.9 -2.2 13 38 A R T <> S+ 0 0 131 -3,-2.2 4,-2.4 2,-0.1 5,-0.2 0.816 84.8 49.8 -92.1 -40.6 23.4 14.2 -3.0 14 39 A V H X S+ 0 0 119 -4,-0.6 4,-2.0 1,-0.2 5,-0.2 0.963 114.5 41.8 -61.7 -56.0 26.6 14.5 -4.9 15 40 A K H > S+ 0 0 76 -4,-0.3 4,-1.9 2,-0.2 -1,-0.2 0.886 113.0 56.8 -59.4 -40.6 28.6 16.3 -2.2 16 41 A S H > S+ 0 0 4 -4,-0.5 4,-3.0 267,-0.3 3,-0.4 0.970 109.8 42.0 -54.2 -61.6 27.0 14.1 0.5 17 42 A D H X S+ 0 0 44 -4,-2.4 4,-3.5 2,-0.3 5,-0.4 0.830 104.8 65.3 -57.2 -36.4 28.2 10.8 -1.1 18 43 A M H X S+ 0 0 92 -4,-2.0 4,-1.8 1,-0.2 -1,-0.2 0.955 116.0 32.4 -54.1 -40.4 31.6 12.4 -1.8 19 44 A L H X S+ 0 0 4 -4,-1.9 4,-2.1 -3,-0.4 -2,-0.3 0.917 112.0 61.2 -76.6 -46.1 31.8 12.5 1.9 20 45 A K H X S+ 0 0 99 -4,-3.0 4,-0.8 1,-0.3 -2,-0.2 0.880 114.9 38.7 -53.3 -31.7 29.8 9.4 2.6 21 46 A E H X S+ 0 0 111 -4,-3.5 4,-1.0 -5,-0.2 3,-0.4 0.904 108.0 62.3 -77.9 -47.5 32.5 7.6 0.7 22 47 A K H < S+ 0 0 82 -4,-1.8 -2,-0.2 -5,-0.4 -1,-0.2 0.679 108.6 44.5 -62.5 -12.7 35.4 9.7 2.2 23 48 A L H >< S+ 0 0 6 -4,-2.1 3,-1.0 253,-0.1 4,-0.3 0.817 98.6 69.7 -89.1 -44.6 34.6 8.4 5.6 24 49 A S H >X S+ 0 0 61 -4,-0.8 2,-3.2 -3,-0.4 3,-2.5 0.965 94.5 53.3 -47.4 -54.1 34.0 4.6 4.9 25 50 A K H 3X S+ 0 0 133 -4,-1.0 4,-0.6 1,-0.3 -1,-0.3 0.065 92.5 79.6 -76.9 39.6 37.6 3.8 4.1 26 51 A D H <> S+ 0 0 6 -2,-3.2 4,-0.8 -3,-1.0 -1,-0.3 0.529 80.8 62.1-114.5 -23.2 38.5 5.3 7.5 27 52 A A H <> S+ 0 0 26 -3,-2.5 4,-1.0 -4,-0.3 -2,-0.2 0.769 117.0 34.3 -72.1 -26.2 37.4 2.3 9.5 28 53 A E H X S+ 0 0 116 -4,-0.5 4,-3.0 2,-0.2 5,-0.2 0.908 109.0 59.6 -90.9 -58.2 40.2 0.6 7.5 29 54 A N H X S+ 0 0 79 -4,-0.6 4,-1.8 1,-0.2 -2,-0.2 0.759 110.3 51.4 -42.1 -25.1 42.8 3.3 7.1 30 55 A H H X S+ 0 0 21 -4,-0.8 4,-2.2 2,-0.2 5,-0.4 0.965 105.5 48.4 -78.6 -59.2 42.7 3.2 10.9 31 56 A K H X S+ 0 0 133 -4,-1.0 4,-2.6 1,-0.2 -2,-0.2 0.917 113.3 53.8 -45.1 -45.3 43.2 -0.6 11.4 32 57 A A H X S+ 0 0 54 -4,-3.0 4,-1.5 2,-0.2 -1,-0.2 0.956 110.7 43.1 -52.9 -60.0 46.0 -0.1 8.9 33 58 A Y H >< S+ 0 0 62 -4,-1.8 3,-0.8 -5,-0.2 4,-0.5 0.958 115.9 45.5 -52.3 -63.3 47.7 2.7 10.9 34 59 A L H >X S+ 0 0 33 -4,-2.2 3,-2.2 1,-0.2 4,-0.7 0.914 106.5 62.8 -48.7 -48.6 47.4 1.2 14.4 35 60 A K H >< S+ 0 0 149 -4,-2.6 3,-0.5 -5,-0.4 -1,-0.2 0.853 108.9 39.3 -45.6 -46.0 48.5 -2.1 13.0 36 61 A S T << S+ 0 0 90 -4,-1.5 -1,-0.3 -3,-0.8 -2,-0.2 0.346 117.3 49.4 -91.2 7.0 52.0 -0.7 12.1 37 62 A H T <> + 0 0 59 -3,-2.2 4,-2.4 -4,-0.5 5,-0.4 0.252 67.2 119.0-125.8 9.4 52.4 1.4 15.2 38 63 A Q T << S+ 0 0 126 -4,-0.7 4,-0.5 -3,-0.5 -2,-0.1 0.852 83.1 45.4 -42.1 -41.3 51.5 -1.2 17.8 39 64 A V T > S+ 0 0 111 2,-0.2 4,-1.2 1,-0.1 3,-0.3 0.905 112.8 46.5 -73.9 -44.0 55.0 -0.6 19.1 40 65 A H H >> S+ 0 0 95 1,-0.2 4,-1.8 2,-0.2 3,-0.7 0.948 109.4 51.9 -64.0 -53.0 55.2 3.2 19.1 41 66 A R H 3X S+ 0 0 8 -4,-2.4 4,-2.2 1,-0.3 -1,-0.2 0.672 104.2 61.5 -58.4 -19.5 51.8 3.8 20.7 42 67 A H H 3> S+ 0 0 102 -4,-0.5 4,-1.3 -5,-0.4 -1,-0.3 0.910 103.0 48.7 -72.7 -44.6 52.9 1.5 23.5 43 68 A K H X S+ 0 0 43 -4,-1.8 4,-2.0 2,-0.2 3,-0.7 0.987 113.7 47.4 -61.7 -62.0 53.5 6.8 24.4 45 70 A K H 3< S+ 0 0 57 -4,-2.2 4,-0.4 1,-0.3 -1,-0.2 0.710 113.8 51.9 -51.3 -22.4 50.6 5.2 26.4 46 71 A E H >< S+ 0 0 103 -4,-1.3 3,-0.7 2,-0.2 -1,-0.3 0.843 109.4 46.3 -84.5 -36.3 53.4 4.0 28.7 47 72 A M H X< S+ 0 0 60 -4,-2.1 3,-2.7 -3,-0.7 -2,-0.2 0.694 92.3 84.2 -75.9 -18.9 54.9 7.4 29.2 48 73 A E G >< S+ 0 0 26 -4,-2.0 3,-2.3 1,-0.3 -1,-0.2 0.885 76.2 69.5 -48.0 -41.5 51.3 8.6 29.7 49 74 A K G < S+ 0 0 146 -3,-0.7 -1,-0.3 -4,-0.4 -2,-0.1 0.443 97.6 54.5 -59.5 3.7 51.8 7.5 33.3 50 75 A E G < S+ 0 0 131 -3,-2.7 -1,-0.3 5,-0.0 -2,-0.2 0.284 72.1 114.9-122.9 8.4 54.2 10.5 33.5 51 76 A E X - 0 0 7 -3,-2.3 3,-2.5 1,-0.2 4,-0.3 -0.707 65.1-137.6 -80.7 125.9 52.1 13.4 32.4 52 77 A P G > S+ 0 0 59 0, 0.0 3,-2.3 0, 0.0 80,-0.2 0.924 103.2 62.5 -50.7 -46.3 51.7 15.8 35.4 53 78 A L G 3 S+ 0 0 1 1,-0.3 79,-2.2 204,-0.2 80,-0.4 0.696 106.2 49.2 -53.5 -16.2 48.0 16.3 34.5 54 79 A L G < S+ 0 0 22 -3,-2.5 2,-0.4 77,-0.2 -1,-0.3 0.370 98.9 71.8-109.2 7.6 47.7 12.5 35.1 55 80 A N S < S- 0 0 77 -3,-2.3 -1,-0.1 -4,-0.3 77,-0.0 -0.979 77.9-114.6-134.2 129.8 49.4 11.9 38.5 56 81 A E - 0 0 118 -2,-0.4 2,-1.0 1,-0.1 77,-0.1 -0.250 16.3-146.4 -55.3 130.7 48.4 12.8 42.1 57 82 A D > - 0 0 71 75,-0.5 3,-0.6 1,-0.1 -1,-0.1 -0.584 17.3-175.8 -99.1 69.9 50.7 15.3 43.8 58 83 A K T 3 S+ 0 0 171 -2,-1.0 -1,-0.1 1,-0.3 -2,-0.1 0.502 72.4 82.2 -47.0 -4.4 50.4 13.8 47.3 59 84 A E T 3 S+ 0 0 150 2,-0.0 2,-0.3 1,-0.0 -1,-0.3 0.093 89.7 71.6 -86.3 23.7 52.6 16.7 48.5 60 85 A R < + 0 0 31 -3,-0.6 -3,-0.1 1,-0.1 -1,-0.0 -0.975 31.1 127.6-149.5 128.9 49.3 18.6 48.4 61 86 A T + 0 0 51 -2,-0.3 -1,-0.1 1067,-0.0 -3,-0.1 0.292 58.7 95.3-148.9 -16.8 46.0 18.6 50.5 62 87 A V S S- 0 0 28 1,-0.2 1070,-0.1 2,-0.0 1069,-0.1 0.884 73.8-158.7 -47.7 -37.3 45.8 22.3 51.3 63 88 A L + 0 0 58 1,-0.2 -1,-0.2 2,-0.1 1065,-0.1 0.486 68.3 59.7 66.6 13.2 43.6 22.2 48.3 64 89 A F + 0 0 50 1064,-0.1 3,-0.3 2,-0.1 -1,-0.2 0.471 51.3 108.8-130.4 -72.0 44.1 25.8 47.6 65 90 A P S S- 0 0 49 0, 0.0 2,-0.8 0, 0.0 -2,-0.1 0.437 79.3-123.0 -15.5 106.2 47.5 27.3 46.9 66 91 A I + 0 0 45 1,-0.2 3,-0.3 2,-0.0 -2,-0.1 -0.601 47.7 162.7 -76.3 108.9 46.6 27.8 43.3 67 92 A K S S+ 0 0 98 -2,-0.8 2,-0.8 -3,-0.3 -1,-0.2 0.873 73.8 43.2 -88.0 -46.1 49.2 25.9 41.3 68 93 A Y > + 0 0 52 1,-0.2 4,-2.6 2,-0.1 3,-0.3 -0.603 64.6 163.9-103.2 71.4 47.3 25.9 38.0 69 94 A H H > S+ 0 0 112 -2,-0.8 4,-3.5 -3,-0.3 5,-0.3 0.877 73.3 58.2 -52.6 -46.0 45.8 29.4 37.7 70 95 A E H > S+ 0 0 82 2,-0.2 4,-0.8 -3,-0.2 -1,-0.2 0.924 113.1 39.7 -54.2 -46.6 45.1 29.1 34.0 71 96 A I H >> S+ 0 0 0 -3,-0.3 3,-2.4 2,-0.2 4,-1.4 0.992 115.5 49.8 -65.4 -63.7 42.8 26.1 34.7 72 97 A W H >X S+ 0 0 34 -4,-2.6 4,-2.3 1,-0.3 3,-1.4 0.905 105.6 58.1 -37.5 -58.7 41.3 27.5 37.9 73 98 A Q H 3X S+ 0 0 118 -4,-3.5 4,-2.1 1,-0.3 -1,-0.3 0.818 104.8 52.7 -44.6 -33.8 40.5 30.7 36.1 74 99 A A H < S+ 0 0 6 -4,-1.9 3,-1.1 1,-0.2 -2,-0.2 0.815 104.6 56.7 -76.7 -30.8 31.2 28.8 38.0 80 105 A A T 3< S+ 0 0 89 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.528 99.8 60.5 -76.2 -6.1 30.2 32.4 37.6 81 106 A S T 3 S+ 0 0 31 -3,-0.4 -1,-0.2 -5,-0.1 -2,-0.2 0.312 70.2 148.6-105.9 8.4 27.9 31.5 34.6 82 107 A F < + 0 0 44 -3,-1.1 2,-0.3 -4,-0.0 -3,-0.1 -0.010 16.9 164.2 -44.1 141.6 25.6 29.1 36.4 83 108 A W - 0 0 3 63,-0.0 2,-0.2 156,-0.0 66,-0.1 -0.965 23.4-142.4-161.2 149.7 22.0 29.1 34.9 84 109 A T > - 0 0 22 -2,-0.3 3,-1.1 1,-0.1 4,-0.1 -0.680 29.1-112.5-113.8 168.8 18.9 26.9 35.1 85 110 A A G > S+ 0 0 1 1,-0.3 3,-1.3 -2,-0.2 -1,-0.1 0.762 109.8 70.6 -70.2 -21.9 16.3 25.9 32.6 86 111 A E G 3 S+ 0 0 117 1,-0.2 -1,-0.3 3,-0.0 0, 0.0 0.226 84.2 66.9 -80.9 16.1 13.7 27.9 34.6 87 112 A E G < S+ 0 0 107 -3,-1.1 2,-0.8 2,-0.1 -1,-0.2 0.397 78.0 103.9-107.8 -5.5 15.2 31.3 33.5 88 113 A I < - 0 0 15 -3,-1.3 2,-0.7 -4,-0.1 144,-0.1 -0.702 66.6-147.4 -83.7 109.8 14.1 30.6 30.0 89 114 A D + 0 0 114 -2,-0.8 2,-0.2 1,-0.1 146,-0.1 -0.670 19.6 178.3 -79.1 114.8 11.0 32.6 29.1 90 115 A L + 0 0 32 -2,-0.7 4,-0.3 142,-0.1 -1,-0.1 -0.435 46.2 98.4-115.0 57.3 9.1 30.4 26.7 91 116 A S S > S+ 0 0 70 -2,-0.2 4,-1.2 2,-0.1 3,-0.5 0.826 81.0 40.1-105.9 -67.2 6.0 32.5 26.0 92 117 A K H > S+ 0 0 86 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.800 110.0 71.0 -54.6 -23.6 6.3 34.5 22.7 93 118 A D H > S+ 0 0 0 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.961 91.9 49.5 -56.8 -59.7 7.9 31.2 21.5 94 119 A I H > S+ 0 0 57 -3,-0.5 4,-0.7 -4,-0.3 -1,-0.2 0.878 113.4 51.5 -50.6 -37.5 4.8 29.1 21.4 95 120 A H H >X S+ 0 0 92 -4,-1.2 4,-2.4 1,-0.2 3,-1.7 0.981 109.2 45.9 -63.7 -58.2 3.2 32.0 19.5 96 121 A D H 3X>S+ 0 0 0 -4,-2.7 5,-1.9 1,-0.3 4,-1.0 0.712 102.8 68.6 -58.1 -22.4 5.9 32.3 16.8 97 122 A W H 3<5S+ 0 0 15 -4,-2.1 -1,-0.3 -5,-0.2 -2,-0.2 0.778 115.9 22.0 -69.2 -25.8 5.9 28.5 16.4 98 123 A N H <<5S+ 0 0 92 -3,-1.7 -2,-0.2 -4,-0.7 -1,-0.1 0.765 131.3 36.1-110.8 -34.7 2.4 28.6 14.9 99 124 A N H <5S+ 0 0 115 -4,-2.4 -3,-0.2 -5,-0.2 -2,-0.1 0.237 127.4 24.2-108.4 14.9 1.9 32.1 13.5 100 125 A R T <5S+ 0 0 117 -4,-1.0 2,-0.4 1,-0.3 -3,-0.2 0.498 102.3 75.8-143.5 -34.5 5.3 33.1 12.2 101 126 A M S - 0 0 73 -2,-0.4 4,-2.3 -3,-0.1 5,-0.2 -0.043 32.6 -89.0 -79.7-171.8 6.3 28.3 8.2 103 128 A E H > S+ 0 0 134 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.908 126.5 52.1 -66.3 -44.1 6.0 24.6 7.6 104 129 A N H > S+ 0 0 48 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.878 112.8 45.0 -58.8 -41.9 9.7 24.3 6.5 105 130 A E H > S+ 0 0 13 2,-0.2 4,-2.4 1,-0.2 5,-0.4 0.938 107.3 55.8 -71.5 -45.2 10.9 26.0 9.6 106 131 A R H X S+ 0 0 59 -4,-2.3 4,-1.1 1,-0.2 -2,-0.2 0.841 113.7 46.7 -60.1 -25.8 8.7 24.1 12.1 107 132 A F H X S+ 0 0 54 -4,-1.7 4,-2.4 -5,-0.2 5,-0.3 0.989 109.1 48.1 -76.0 -64.6 10.3 21.1 10.5 108 133 A F H X S+ 0 0 0 -4,-2.5 4,-2.5 1,-0.2 5,-0.2 0.918 117.1 44.4 -40.7 -53.0 14.1 22.1 10.5 109 134 A I H X S+ 0 0 0 -4,-2.4 4,-1.6 2,-0.2 -1,-0.2 0.907 107.7 55.4 -67.5 -42.1 13.9 23.1 14.1 110 135 A S H >X S+ 0 0 15 -4,-1.1 4,-2.3 -5,-0.4 3,-0.8 0.964 112.2 44.9 -54.7 -46.3 11.9 20.2 15.4 111 136 A R H 3X S+ 0 0 54 -4,-2.4 4,-2.8 1,-0.3 -1,-0.2 0.917 108.9 55.5 -66.2 -43.5 14.5 17.9 14.1 112 137 A V H 3X S+ 0 0 1 -4,-2.5 4,-1.5 -5,-0.3 -1,-0.3 0.739 109.1 48.6 -62.0 -22.4 17.4 19.9 15.3 113 138 A L H > 0 0 160 0, 0.0 4,-2.3 0, 0.0 5,-0.5 0.000 360.0 360.0 360.0 -47.5 29.9 8.6 30.2 122 151 A N H >5 + 0 0 37 1,-0.2 4,-1.7 3,-0.2 5,-0.5 0.961 360.0 49.2 -69.9 -48.2 32.8 10.1 28.5 123 152 A L H 4>S+ 0 0 21 1,-0.2 5,-3.3 3,-0.2 -1,-0.2 0.864 125.7 26.6 -59.4 -41.5 33.2 13.2 30.4 124 153 A V H 4>S+ 0 0 19 3,-0.2 5,-1.9 4,-0.2 -1,-0.2 0.897 124.9 39.8 -81.8 -52.6 33.1 11.5 33.7 125 154 A E H <5S+ 0 0 87 -4,-2.3 -3,-0.2 3,-0.2 -2,-0.2 0.592 127.5 30.4 -83.1 -19.0 34.3 7.9 33.2 126 155 A N T <> - 0 0 4 -80,-0.4 4,-2.0 1,-0.2 3,-0.6 -0.954 63.2-146.7-120.2 126.0 44.7 18.1 39.5 134 163 A P H 3> S+ 0 0 31 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.855 97.3 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104.1 50.3 -52.2 -58.1 94.9 78.0 33.1 485 183 B Y H X S+ 0 0 14 -4,-2.2 4,-2.4 1,-0.2 -1,-0.2 0.822 114.5 45.8 -54.8 -31.9 96.6 77.6 36.5 486 184 B S H X S+ 0 0 1 -4,-1.3 4,-3.7 -3,-0.4 -1,-0.2 0.913 109.9 52.3 -80.0 -41.7 99.6 79.4 35.2 487 185 B L H X S+ 0 0 43 -4,-2.8 4,-0.9 2,-0.2 -2,-0.2 0.976 114.3 45.8 -52.1 -55.4 97.6 82.2 33.6 488 186 B L H >X S+ 0 0 0 -4,-3.1 4,-2.3 2,-0.2 3,-1.5 0.929 113.3 46.5 -51.4 -58.3 95.9 82.5 37.0 489 187 B I H 3X S+ 0 0 4 -4,-2.4 4,-2.4 1,-0.3 -1,-0.2 0.939 114.4 50.5 -48.9 -49.8 99.1 82.5 39.0 490 188 B D H 3< S+ 0 0 84 -4,-3.7 -1,-0.3 1,-0.2 -2,-0.2 0.575 111.1 48.7 -66.1 -15.4 100.5 85.0 36.4 491 189 B T H << S+ 0 0 22 -3,-1.5 -1,-0.2 -4,-0.9 -2,-0.2 0.852 117.0 36.4 -92.7 -43.7 97.5 87.3 36.8 492 190 B Y H < S+ 0 0 9 -4,-2.3 2,-0.8 1,-0.2 -2,-0.2 0.868 116.9 51.5 -77.8 -41.3 97.2 87.6 40.5 493 191 B I < + 0 0 18 -4,-2.4 -1,-0.2 -5,-0.4 0, 0.0 -0.867 59.3 164.9-102.6 105.5 100.9 87.6 41.3 494 192 B K + 0 0 147 -2,-0.8 -1,-0.1 1,-0.1 3,-0.1 0.516 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0.676 81.4 61.5-105.3 -24.0 115.5 50.5 -1.6 689 52 C A H <> S+ 0 0 24 -3,-2.2 4,-1.1 -4,-0.3 -2,-0.2 0.773 117.5 34.1 -71.1 -26.6 115.1 47.8 1.1 690 53 C E H > S+ 0 0 116 -4,-0.5 4,-3.0 2,-0.2 -2,-0.2 0.910 109.2 59.6 -91.2 -57.5 118.7 46.9 0.1 691 54 C N H < S+ 0 0 88 -4,-1.0 -2,-0.2 1,-0.2 -3,-0.1 0.761 110.3 51.4 -42.4 -25.7 120.2 50.3 -0.8 692 55 C H H < S+ 0 0 75 -4,-0.9 -1,-0.2 2,-0.2 -2,-0.2 0.966 105.6 48.3 -77.6 -59.7 119.2 51.0 2.8 693 56 C K H < 0 0 163 -4,-1.1 -2,-0.2 1,-0.2 -3,-0.1 0.915 360.0 360.0 -45.0 -45.1 120.9 48.0 4.5 694 57 C A < 0 0 107 -4,-3.0 -1,-0.2 -5,-0.0 -2,-0.2 0.952 360.0 360.0 -53.2 360.0 123.9 49.1 2.4 695 ! 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 0.0 696 69 C L >> 0 0 127 0, 0.0 4,-2.0 0, 0.0 3,-0.7 0.000 360.0 360.0 360.0 -61.4 124.6 61.7 15.9 697 70 C K T 34 + 0 0 67 1,-0.3 4,-0.4 2,-0.2 152,-0.1 0.710 360.0 51.6 -52.6 -22.1 122.1 59.5 17.9 698 71 C E T >4 S+ 0 0 155 2,-0.2 3,-0.7 1,-0.2 -1,-0.3 0.835 109.6 46.3 -84.7 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113.8 68.9 30.2 709 82 C D > - 0 0 70 75,-0.5 3,-0.6 1,-0.1 -1,-0.1 -0.584 17.5-176.3-100.1 69.5 114.6 72.4 31.3 710 83 C K T 3 S+ 0 0 168 -2,-1.0 -1,-0.1 1,-0.3 -2,-0.1 0.485 72.1 82.4 -46.7 -4.4 114.0 71.8 35.1 711 84 C E T 3 S+ 0 0 151 1,-0.1 2,-0.4 2,-0.1 -1,-0.3 0.097 89.5 72.0 -86.2 22.8 114.7 75.5 35.6 712 85 C R < + 0 0 29 -3,-0.6 -3,-0.1 1,-0.1 -1,-0.1 -0.948 30.9 128.4-147.4 123.0 111.0 75.8 34.6 713 86 C T + 0 0 73 -2,-0.4 -1,-0.1 0, 0.0 -2,-0.1 0.472 59.2 94.9-131.9 -33.8 107.7 75.0 36.2 714 87 C V S S- 0 0 39 1,-0.2 -224,-0.1 2,-0.0 -225,-0.1 0.772 73.1-159.3 -26.5 -42.5 106.0 78.4 35.7 715 88 C L + 0 0 60 1,-0.2 -1,-0.2 2,-0.1 -229,-0.1 0.516 68.1 58.5 66.8 18.7 104.7 76.7 32.6 716 89 C F + 0 0 38 -230,-0.1 3,-0.3 2,-0.1 -1,-0.2 0.352 51.6 109.5-134.6 -76.5 104.0 80.0 31.0 717 90 C P S S- 0 0 51 0, 0.0 2,-0.5 0, 0.0 -2,-0.1 0.594 79.2-124.8 -12.9 102.7 106.7 82.4 30.4 718 91 C I + 0 0 51 1,-0.2 3,-0.2 2,-0.0 -2,-0.1 -0.557 46.5 164.2 -73.1 116.7 106.5 81.7 26.7 719 92 C K 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5,-0.2 0.817 109.5 69.9 -61.7 -30.1 72.7 66.8 0.1 745 118 C D H > S+ 0 0 0 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.928 92.7 50.4 -50.4 -62.8 75.5 64.3 0.1 746 119 C I H > S+ 0 0 56 -4,-0.4 4,-0.6 1,-0.2 -1,-0.2 0.869 113.6 50.1 -50.6 -38.2 73.3 61.1 0.3 747 120 C H H >X S+ 0 0 97 -4,-1.0 4,-2.5 1,-0.2 3,-1.9 0.983 109.8 46.4 -64.8 -57.8 71.3 62.6 -2.6 748 121 C D H 3X>S+ 0 0 9 -4,-2.8 5,-2.0 1,-0.3 4,-1.0 0.720 102.5 68.2 -58.3 -22.4 74.3 63.4 -4.9 749 122 C W H 3<5S+ 0 0 14 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.774 116.1 22.3 -69.8 -25.1 75.6 59.9 -4.2 750 123 C N H <<5S+ 0 0 95 -3,-1.9 -2,-0.2 -4,-0.6 -1,-0.1 0.759 131.2 35.8-111.1 -34.9 72.8 58.3 -6.1 751 124 C N H <5S+ 0 0 115 -4,-2.5 -3,-0.2 -5,-0.2 -2,-0.1 0.240 127.5 24.2-108.5 15.2 71.4 60.9 -8.5 752 125 C R T <5S+ 0 0 128 -4,-1.0 2,-0.4 1,-0.3 -3,-0.2 0.508 102.2 76.0-143.7 -34.7 74.5 62.8 -9.6 753 126 C M S - 0 0 74 -2,-0.4 4,-2.3 -3,-0.1 5,-0.2 -0.039 32.7 -89.2 -79.4-171.6 78.0 58.0 -11.8 755 128 C E H > S+ 0 0 135 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.904 126.5 52.5 -66.4 -44.4 79.3 54.5 -11.3 756 129 C N H > S+ 0 0 48 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.867 112.3 45.9 -58.6 -41.3 82.9 55.4 -11.8 757 130 C E H > S+ 0 0 13 2,-0.2 4,-2.4 1,-0.2 5,-0.4 0.928 106.5 55.5 -71.9 -45.4 82.6 58.2 -9.2 758 131 C R H X S+ 0 0 58 -4,-2.3 4,-1.9 1,-0.2 -2,-0.2 0.921 113.1 48.0 -57.1 -35.7 80.8 56.2 -6.5 759 132 C F H X S+ 0 0 54 -4,-2.0 4,-2.4 -5,-0.2 5,-0.3 0.968 109.3 45.9 -66.3 -58.7 83.7 53.8 -6.9 760 133 C F H X S+ 0 0 0 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.918 117.2 45.2 -57.9 -40.8 86.7 56.1 -6.7 761 134 C I H X S+ 0 0 0 -4,-2.4 4,-1.6 2,-0.2 -1,-0.2 0.923 109.1 55.4 -68.6 -42.6 85.4 58.0 -3.8 762 135 C S H >X S+ 0 0 15 -4,-1.9 4,-2.3 -5,-0.4 3,-1.0 0.973 111.7 44.2 -52.7 -53.9 84.3 54.8 -1.9 763 136 C R H 3X S+ 0 0 50 -4,-2.4 4,-2.8 1,-0.3 -1,-0.2 0.898 109.1 56.3 -58.3 -44.2 87.8 53.4 -2.1 764 137 C V H 3X S+ 0 0 0 -4,-2.3 4,-1.6 -5,-0.3 -1,-0.3 0.757 108.2 49.2 -65.2 -19.6 89.4 56.7 -1.2 765 138 C L H > 0 0 157 0, 0.0 4,-2.2 0, 0.0 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D R H 3X S+ 0 0 53 -4,-2.3 4,-2.8 1,-0.3 -1,-0.2 0.897 109.1 56.7 -58.5 -44.1 42.1 20.9 63.7 1085 137 D V H 3X S+ 0 0 0 -4,-2.3 4,-1.6 -5,-0.3 -1,-0.3 0.751 108.5 48.5 -62.7 -23.4 38.4 20.5 62.8 1086 138 D L H > 0 0 182 0, 0.0 4,-2.4 0, 0.0 5,-0.8 0.000 360.0 360.0 360.0 -46.9 36.0 8.8 43.8 1095 151 D N H >> + 0 0 34 1,-0.2 4,-1.5 3,-0.2 5,-1.3 0.980 360.0 52.4 -69.0 -49.4 33.1 7.1 45.5 1096 152 D L H 4>S+ 0 0 30 1,-0.2 5,-3.0 3,-0.2 -1,-0.2 0.813 125.9 22.9 -56.4 -38.5 30.4 9.4 44.6 1097 153 D V H 4>S+ 0 0 16 3,-0.2 5,-2.0 4,-0.2 -1,-0.2 0.883 123.5 44.6 -90.2 -50.3 31.2 9.1 41.0 1098 154 D E H <5S+ 0 0 83 -4,-2.4 -3,-0.2 1,-0.2 -2,-0.1 0.839 127.0 28.5 -70.1 -41.2 33.1 6.0 40.2 1099 155 D N T < - 0 0 7 -80,-0.6 4,-2.6 1,-0.2 3,-0.4 -0.650 61.0-149.3-107.2 128.3 17.9 6.8 36.0 1107 163 D P H > S+ 0 0 32 0, 0.0 4,-2.7 0, 0.0 5,-0.3 0.943 96.6 62.3 -60.0 -43.7 18.4 10.2 34.7 1108 164 D E H > S+ 0 0 5 1,-0.2 4,-1.4 2,-0.2 -60,-0.1 0.878 111.0 40.5 -43.3 -45.2 16.5 11.8 37.6 1109 165 D A H 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175 D I H X S+ 0 0 5 -4,-3.2 4,-1.2 1,-0.2 -1,-0.2 0.790 107.7 56.9 -71.7 -25.8 28.5 21.1 45.0 1120 176 D E H X S+ 0 0 34 -4,-1.7 4,-2.1 -5,-0.2 -1,-0.2 0.767 100.6 59.0 -74.7 -25.6 30.9 19.0 47.1 1121 177 D N H X S+ 0 0 44 -4,-1.0 4,-1.7 -3,-0.3 -1,-0.2 0.794 103.0 51.9 -73.1 -26.1 33.8 20.5 45.1 1122 178 D I H X S+ 0 0 0 -4,-0.8 4,-2.5 2,-0.2 -1,-0.2 0.844 106.1 55.1 -76.8 -34.4 32.7 24.0 46.3 1123 179 D H H X S+ 0 0 5 -4,-1.2 4,-2.4 2,-0.2 5,-0.3 0.982 106.9 50.4 -57.5 -56.2 32.7 22.6 49.9 1124 180 D S H X S+ 0 0 37 -4,-2.1 4,-1.4 1,-0.2 -2,-0.2 0.892 110.6 48.5 -48.3 -48.4 36.3 21.5 49.4 1125 181 D E H X S+ 0 0 14 -4,-1.7 4,-2.9 1,-0.2 3,-0.3 0.941 110.3 54.2 -57.2 -48.2 37.3 25.0 48.1 1126 182 D T H X S+ 0 0 0 -4,-2.5 4,-3.1 1,-0.2 -2,-0.2 0.927 104.5 50.5 -52.6 -57.0 35.5 26.5 51.1 1127 183 D Y H X S+ 0 0 15 -4,-2.4 4,-2.6 1,-0.2 -1,-0.2 0.834 114.5 45.5 -54.8 -34.3 37.3 24.6 53.9 1128 184 D S H X S+ 0 0 0 -4,-1.4 4,-3.5 -3,-0.3 -1,-0.2 0.904 110.0 52.6 -77.6 -40.9 40.7 25.5 52.3 1129 185 D L H X S+ 0 0 40 -4,-2.9 4,-0.8 2,-0.2 -2,-0.2 0.978 114.2 45.7 -53.1 -55.6 39.7 29.1 51.9 1130 186 D L H >X S+ 0 0 0 -4,-3.1 4,-2.3 2,-0.2 3,-1.6 0.928 113.3 46.5 -50.6 -59.5 38.8 29.1 55.5 1131 187 D I H 3X S+ 0 0 2 -4,-2.6 4,-2.4 1,-0.3 -1,-0.2 0.939 114.5 50.8 -47.8 -50.3 42.0 27.3 56.7 1132 188 D D H 3< S+ 0 0 71 -4,-3.5 -1,-0.3 1,-0.2 -2,-0.2 0.564 111.1 48.3 -65.9 -14.5 43.9 29.8 54.5 1133 189 D T H << S+ 0 0 22 -3,-1.6 -1,-0.2 -4,-0.8 -2,-0.2 0.852 117.2 36.4 -93.8 -44.0 42.1 32.8 56.0 1134 190 D Y H < S+ 0 0 10 -4,-2.3 2,-0.8 1,-0.2 -2,-0.2 0.874 116.9 51.8 -77.6 -41.6 42.5 32.0 59.7 1135 191 D I < + 0 0 14 -4,-2.4 -1,-0.2 -5,-0.4 0, 0.0 -0.859 59.3 164.6-102.1 105.1 46.0 30.4 59.6 1136 192 D K + 0 0 145 -2,-0.8 -1,-0.1 1,-0.1 3,-0.1 0.521 56.3 79.3 -98.1 -7.7 48.3 32.8 57.7 1137 193 D D >> - 0 0 64 1,-0.2 3,-3.1 2,-0.0 4,-1.4 -0.770 59.5-167.0-104.2 90.8 51.6 31.3 58.7 1138 194 D P H 3> S+ 0 0 84 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.732 86.2 75.4 -45.2 -23.3 52.1 28.2 56.5 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