==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER CREATINASE 19-JUL-93 1CHM . COMPND 2 MOLECULE: CREATINE AMIDINOHYDROLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS PUTIDA; . AUTHOR H.W.HOEFFKEN,S.H.KNOF,P.A.BARTLETT,R.HUBER,H.MOELLERING, . 802 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27715.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 584 72.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 35 4.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 132 16.5 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 8 1.0 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 . 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 . 64 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 80 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 234 29.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 0.5 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 2 2 0 0 4 2 2 0 0 1 0 1 0 1 1 2 2 0 0 0 2 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 3 1 2 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 PARALLEL BRIDGES PER LADDER . 16 8 2 8 0 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 ANTIPARALLEL BRIDGES PER LADDER . 3 3 2 3 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 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 2 A Q 0 0 137 0, 0.0 3,-0.1 0, 0.0 101,-0.1 0.000 360.0 360.0 360.0 -22.9 57.7 90.6 35.8 2 3 A M - 0 0 53 1,-0.5 97,-0.0 715,-0.0 715,-0.0 -0.081 360.0 -39.8-122.0-150.6 59.4 89.2 38.9 3 4 A P - 0 0 73 0, 0.0 -1,-0.5 0, 0.0 98,-0.3 -0.314 45.8-151.9 -71.6 169.6 60.5 85.6 38.3 4 5 A K S S+ 0 0 79 1,-0.4 95,-2.4 -3,-0.1 2,-0.3 0.742 78.8 14.6-101.3 -35.3 58.4 83.1 36.4 5 6 A T E +A 98 0A 29 93,-0.2 -1,-0.4 103,-0.1 2,-0.3 -0.860 66.0 159.7-138.8 148.6 59.6 79.9 38.0 6 7 A L E -A 97 0A 54 91,-1.6 91,-2.9 -2,-0.3 2,-0.4 -0.962 33.2-116.0-149.8 177.1 61.5 79.2 41.3 7 8 A R - 0 0 116 -2,-0.3 2,-0.5 89,-0.2 89,-0.1 -0.992 17.8-167.0-121.7 144.0 62.1 76.3 43.6 8 9 A I + 0 0 16 -2,-0.4 2,-1.0 75,-0.2 79,-0.3 -0.936 8.1 178.3-125.9 112.6 61.1 76.3 47.3 9 10 A R + 0 0 99 -2,-0.5 2,-0.7 78,-0.1 75,-0.1 -0.715 21.3 169.2-104.5 70.6 62.6 73.5 49.3 10 11 A N - 0 0 7 -2,-1.0 2,-0.2 74,-0.1 78,-0.2 -0.886 48.4 -28.2 -97.3 125.5 61.0 74.5 52.4 11 12 A G S S- 0 0 26 -2,-0.7 2,-0.4 755,-0.1 74,-0.0 -0.496 95.4 -36.8 74.1-160.1 61.2 72.1 55.3 12 13 A D - 0 0 142 -2,-0.2 76,-0.1 1,-0.1 -2,-0.0 -0.919 57.8 -99.4-103.3 145.5 61.5 68.2 55.2 13 14 A K - 0 0 96 -2,-0.4 76,-0.2 1,-0.1 75,-0.1 -0.030 45.1-123.0 -58.4 125.5 60.0 65.6 52.9 14 15 A V - 0 0 44 74,-2.4 2,-0.5 1,-0.1 -1,-0.1 -0.435 26.9 -94.8 -72.4 169.5 57.1 64.0 54.5 15 16 A R - 0 0 102 1,-0.1 -1,-0.1 -2,-0.1 73,-0.0 -0.682 53.9-124.6 -79.1 107.6 56.7 60.3 55.1 16 17 A S - 0 0 26 -2,-0.5 194,-0.1 2,-0.1 -1,-0.1 -0.081 6.5-116.8 -66.8 161.9 54.8 59.0 52.2 17 18 A T S S+ 0 0 29 2,-0.1 2,-0.2 237,-0.1 -1,-0.1 0.954 97.2 25.7 -51.3 -52.7 51.6 57.1 51.9 18 19 A F S S- 0 0 9 1,-0.2 -2,-0.1 2,-0.0 5,-0.1 -0.715 99.7 -77.9-101.6 179.8 53.1 54.1 50.3 19 20 A S > - 0 0 41 -2,-0.2 4,-1.5 1,-0.1 -1,-0.2 -0.049 37.2-116.5 -78.9 151.3 56.6 52.5 50.4 20 21 A A H > S+ 0 0 80 1,-0.2 4,-2.7 2,-0.2 -1,-0.1 0.722 120.8 55.2 -52.3 -36.8 59.3 54.0 48.2 21 22 A Q H > S+ 0 0 118 2,-0.2 4,-2.1 1,-0.2 5,-0.2 0.884 101.9 55.1 -67.4 -37.4 59.2 50.6 46.5 22 23 A E H > S+ 0 0 10 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.954 113.0 43.0 -56.8 -42.1 55.4 51.0 45.8 23 24 A Y H X S+ 0 0 2 -4,-1.5 4,-2.9 1,-0.2 5,-0.3 0.952 113.3 51.3 -73.7 -40.3 56.2 54.4 44.0 24 25 A A H X S+ 0 0 48 -4,-2.7 4,-2.4 2,-0.2 -1,-0.2 0.853 110.8 50.1 -59.9 -36.8 59.3 52.9 42.2 25 26 A N H X S+ 0 0 52 -4,-2.1 4,-2.3 2,-0.2 5,-0.2 0.994 113.7 44.7 -73.4 -44.7 56.9 50.0 40.9 26 27 A R H X S+ 0 0 2 -4,-2.2 4,-2.0 1,-0.2 -2,-0.2 0.878 116.1 44.8 -62.5 -56.0 54.3 52.4 39.6 27 28 A Q H X S+ 0 0 18 -4,-2.9 4,-2.5 2,-0.2 -1,-0.2 0.909 111.5 55.6 -66.0 -22.5 56.8 54.8 38.0 28 29 A A H X S+ 0 0 57 -4,-2.4 4,-1.7 -5,-0.3 -2,-0.2 0.916 109.9 44.5 -75.6 -31.3 58.6 51.7 36.5 29 30 A R H X S+ 0 0 131 -4,-2.3 4,-2.8 1,-0.2 -1,-0.2 0.858 111.9 52.2 -79.7 -29.5 55.5 50.4 34.8 30 31 A L H X S+ 0 0 0 -4,-2.0 4,-2.3 -5,-0.2 -1,-0.2 0.934 111.1 48.6 -65.4 -44.5 54.6 53.8 33.5 31 32 A R H X S+ 0 0 52 -4,-2.5 4,-2.2 2,-0.2 5,-0.3 0.846 108.4 53.4 -70.8 -23.2 58.0 54.2 32.0 32 33 A A H X S+ 0 0 63 -4,-1.7 4,-2.4 -5,-0.2 5,-0.2 0.989 109.9 48.8 -75.5 -37.8 57.8 50.7 30.4 33 34 A H H X S+ 0 0 52 -4,-2.8 4,-1.7 1,-0.2 6,-0.2 0.926 111.9 48.1 -58.3 -42.1 54.6 51.8 28.9 34 35 A L H <>S+ 0 0 0 -4,-2.3 5,-2.7 1,-0.2 -1,-0.2 0.849 112.4 48.3 -73.7 -38.1 56.0 55.1 27.6 35 36 A A H ><5S+ 0 0 49 -4,-2.2 3,-1.3 3,-0.2 -1,-0.2 0.928 109.4 51.9 -68.2 -36.3 59.1 53.5 26.1 36 37 A A H 3<5S+ 0 0 67 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.812 116.9 41.0 -66.9 -19.6 57.1 50.8 24.3 37 38 A E T 3<5S- 0 0 101 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.369 110.6-125.8-100.1 -1.8 54.9 53.7 22.9 38 39 A N T < 5 + 0 0 117 -3,-1.3 2,-0.4 1,-0.2 -3,-0.2 0.756 53.6 157.8 49.2 41.1 58.0 55.8 22.2 39 40 A I < - 0 0 5 -5,-2.7 -1,-0.2 -6,-0.2 81,-0.2 -0.783 35.8-151.9 -95.2 121.3 56.5 58.6 24.2 40 41 A D S S- 0 0 63 79,-2.0 31,-0.5 -2,-0.4 2,-0.3 0.701 72.4 -8.9 -64.4 -41.0 59.3 61.0 25.4 41 42 A A E -b 120 0A 0 78,-0.9 80,-2.6 29,-0.1 2,-0.4 -0.907 59.5-133.7-152.5 154.1 57.4 62.3 28.6 42 43 A A E -bC 121 69A 0 27,-2.4 27,-2.6 -2,-0.3 2,-0.6 -0.851 15.3-157.1-102.4 141.1 54.0 62.0 30.1 43 44 A I E -bC 122 68A 2 78,-3.2 80,-0.5 -2,-0.4 2,-0.4 -0.841 10.6-165.4-111.0 106.0 52.4 65.2 31.4 44 45 A F E + C 0 67A 0 23,-2.5 23,-1.5 -2,-0.6 78,-0.0 -0.672 21.3 164.8 -86.2 138.1 49.8 64.5 34.0 45 46 A T + 0 0 9 -2,-0.4 20,-0.3 21,-0.2 -1,-0.1 0.380 45.7 105.6-121.6 -9.4 47.4 67.3 35.0 46 47 A S S > S- 0 0 0 1,-0.1 4,-2.2 21,-0.1 5,-0.3 -0.495 71.8-130.8 -80.0 150.2 44.7 65.2 36.7 47 48 A Y H > S+ 0 0 17 1,-0.2 4,-1.5 2,-0.2 11,-0.2 0.773 108.5 46.1 -49.7 -54.0 44.3 65.1 40.6 48 49 A H H > S+ 0 0 17 2,-0.2 4,-2.3 3,-0.1 -1,-0.2 0.868 112.3 44.3 -62.8 -46.7 44.3 61.3 40.4 49 50 A N H > S+ 0 0 1 2,-0.2 4,-2.2 3,-0.2 5,-0.2 0.892 115.6 49.0 -74.7 -37.0 47.3 60.6 38.1 50 51 A I H X S+ 0 0 0 -4,-2.2 4,-2.1 1,-0.2 6,-0.5 0.971 114.7 45.3 -67.6 -41.0 49.5 63.1 39.9 51 52 A N H X S+ 0 0 2 -4,-1.5 4,-2.4 -5,-0.3 -2,-0.2 0.904 112.3 54.0 -60.9 -46.9 48.5 61.6 43.3 52 53 A Y H < S+ 0 0 6 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.905 118.1 32.5 -56.2 -47.0 49.0 58.1 42.0 53 54 A Y H < S+ 0 0 0 -4,-2.2 -1,-0.2 1,-0.1 -2,-0.2 0.701 134.7 17.3 -89.2 -22.2 52.4 58.7 40.8 54 55 A S H < S- 0 0 0 -4,-2.1 37,-2.0 2,-0.2 -3,-0.2 0.457 88.4-118.3-137.7 -5.8 53.9 61.2 43.3 55 56 A D S < S+ 0 0 1 -4,-2.4 2,-0.4 -5,-0.4 -4,-0.2 0.453 73.0 126.5 72.5 12.9 51.8 61.3 46.4 56 57 A F - 0 0 2 -6,-0.5 2,-0.6 35,-0.1 -1,-0.3 -0.762 39.9-169.5-110.0 118.3 50.9 65.0 45.9 57 58 A L - 0 0 8 -2,-0.4 -10,-0.1 -3,-0.1 -9,-0.1 -0.958 20.2-149.9-105.2 99.8 47.2 65.8 45.9 58 59 A Y - 0 0 12 -2,-0.6 2,-0.5 -11,-0.2 20,-0.0 -0.208 14.8-134.6 -90.8 168.6 46.7 69.4 44.7 59 60 A C - 0 0 12 1,-0.2 4,-0.1 576,-0.0 674,-0.1 -1.000 17.5-164.5-115.9 109.2 44.2 72.1 45.3 60 61 A S > + 0 0 24 -2,-0.5 3,-2.8 672,-0.2 673,-0.2 0.975 16.4 171.8 -68.9 -67.1 43.2 73.7 42.1 61 62 A F T 3 S- 0 0 2 671,-3.7 672,-0.1 1,-0.3 671,-0.1 0.822 93.0 -55.0 50.9 34.1 41.5 77.1 43.0 62 63 A G T 3 S+ 0 0 47 670,-0.5 -1,-0.3 1,-0.3 -2,-0.1 0.517 115.2 120.5 74.0 17.5 41.5 77.7 39.3 63 64 A R < - 0 0 13 -3,-2.8 2,-0.3 -4,-0.1 -1,-0.3 -0.772 60.3-121.8-106.2 141.1 45.5 77.1 38.9 64 65 A P - 0 0 26 0, 0.0 2,-0.3 0, 0.0 -19,-0.0 -0.643 25.9-168.9 -79.7 148.8 46.9 74.4 36.8 65 66 A Y - 0 0 3 -2,-0.3 2,-0.3 -20,-0.3 13,-0.2 -0.861 2.4-170.4-133.6 165.2 49.2 71.7 38.0 66 67 A A E - D 0 77A 0 11,-1.4 11,-1.8 -2,-0.3 2,-0.4 -0.975 20.8-156.5-146.8 157.7 51.4 69.0 36.3 67 68 A L E -CD 44 76A 0 -23,-1.5 -23,-2.5 -2,-0.3 2,-0.5 -0.955 20.6-160.1-129.5 115.1 53.5 65.9 36.9 68 69 A V E -CD 43 75A 0 7,-3.1 7,-2.5 -2,-0.4 2,-0.5 -0.810 8.4-169.9 -98.5 123.0 56.1 65.5 34.2 69 70 A V E +CD 42 74A 1 -27,-2.6 -27,-2.4 -2,-0.5 5,-0.2 -0.978 11.5 165.6-120.4 118.9 57.4 61.9 34.0 70 71 A T - 0 0 18 3,-3.1 -29,-0.1 -2,-0.5 -39,-0.1 -0.717 58.1 -90.6-109.3-173.7 60.4 61.0 31.8 71 72 A E S S+ 0 0 79 -31,-0.5 -40,-0.1 -2,-0.2 -30,-0.1 0.837 129.8 22.9 -60.7 -28.0 62.5 57.9 31.7 72 73 A D S S+ 0 0 133 1,-0.1 2,-0.4 21,-0.0 -1,-0.2 0.693 118.5 60.9-109.7 -34.0 64.8 59.8 34.3 73 74 A D - 0 0 58 19,-0.1 -3,-3.1 40,-0.1 2,-0.4 -0.865 40.4-176.6 -97.8 157.6 62.6 62.3 35.9 74 75 A V E +D 69 0A 1 -2,-0.4 20,-1.5 -5,-0.2 19,-1.3 -0.921 28.1 172.0-135.8 106.2 59.5 62.7 38.0 75 76 A I E -De 68 94A 7 -7,-2.5 -7,-3.1 -2,-0.4 20,-0.3 -0.921 21.6-151.5-118.5 118.6 58.9 66.5 38.4 76 77 A S E -De 67 95A 0 18,-2.0 20,-2.5 -2,-0.5 2,-0.4 -0.353 5.5-152.4 -83.2 154.1 55.8 68.1 39.9 77 78 A I E +De 66 96A 0 -11,-1.8 -11,-1.4 18,-0.2 2,-0.3 -0.960 28.3 165.6-126.4 97.6 54.7 71.7 38.7 78 79 A S E - e 0 97A 0 18,-1.6 20,-1.9 -2,-0.4 2,-0.1 -0.851 36.6 -95.9-124.7 161.9 52.9 73.4 41.5 79 80 A A E > - e 0 98A 0 -2,-0.3 3,-1.7 18,-0.2 20,-0.2 -0.499 27.5-116.8 -83.6 155.9 51.9 77.0 42.0 80 81 A N G > S+ 0 0 7 18,-2.1 3,-2.1 1,-0.3 641,-0.1 0.808 109.1 69.4 -60.1 -25.6 53.9 79.7 44.1 81 82 A I G 3 S+ 0 0 3 1,-0.3 551,-2.9 550,-0.1 552,-0.3 0.694 93.4 55.8 -61.0 -19.1 50.9 80.0 46.6 82 83 A D G X S- 0 0 4 -3,-1.7 3,-1.7 549,-0.3 -1,-0.3 0.332 86.4-173.4 -95.3 0.7 51.5 76.5 47.9 83 84 A G T < - 0 0 0 -3,-2.1 -1,-0.3 1,-0.2 4,-0.2 -0.106 62.6 -11.8 39.4-121.3 55.1 77.3 48.8 84 85 A G T 3> S+ 0 0 0 543,-0.2 4,-2.0 1,-0.1 -1,-0.2 0.424 110.1 91.9 -84.5 -9.7 57.0 74.3 50.0 85 86 A Q H <> S+ 0 0 10 -3,-1.7 4,-1.3 1,-0.3 5,-0.2 0.931 82.5 52.4 -64.2 -42.8 54.1 71.8 50.4 86 87 A P H > S+ 0 0 0 0, 0.0 4,-1.9 0, 0.0 3,-0.3 0.816 111.0 47.0 -58.0 -47.4 54.2 70.2 47.0 87 88 A W H 4 S+ 0 0 39 -79,-0.3 -2,-0.2 -4,-0.2 5,-0.1 0.844 105.7 58.2 -68.2 -38.1 57.9 69.4 47.2 88 89 A R H < S+ 0 0 15 -4,-2.0 -74,-2.4 -3,-0.2 -1,-0.2 0.825 115.9 37.6 -59.7 -23.0 57.6 68.0 50.6 89 90 A R H < S+ 0 0 13 -4,-1.3 2,-0.4 -3,-0.3 -2,-0.2 0.702 88.2 109.8 -96.3 -30.8 55.0 65.4 49.1 90 91 A T < - 0 0 4 -4,-1.9 2,-1.2 -5,-0.2 -35,-0.2 -0.451 51.3-160.8 -63.7 114.0 56.5 64.7 45.8 91 92 A V + 0 0 35 -37,-2.0 2,-0.3 -2,-0.4 -35,-0.1 -0.804 65.8 80.3 -78.5 85.6 57.9 61.2 45.4 92 93 A G S S- 0 0 20 -2,-1.2 -17,-0.2 -5,-0.1 3,-0.1 -0.966 91.9 -87.2-169.6-166.0 60.0 62.3 42.4 93 94 A T S S+ 0 0 85 -19,-1.3 2,-0.3 -2,-0.3 -18,-0.2 0.482 94.9 6.6-104.2 -13.9 63.2 64.1 41.3 94 95 A D E - e 0 75A 33 -20,-1.5 -18,-2.0 2,-0.0 2,-0.3 -0.954 47.0-154.6-166.8 154.0 62.1 67.7 41.2 95 96 A N E - e 0 76A 0 -2,-0.3 2,-0.4 -20,-0.3 -18,-0.2 -0.993 14.3-164.2-131.9 127.7 59.5 70.2 41.9 96 97 A I E - e 0 77A 2 -20,-2.5 -18,-1.6 -2,-0.3 2,-0.3 -0.966 8.8-147.8-116.1 137.0 59.3 73.4 39.9 97 98 A V E -Ae 6 78A 0 -91,-2.9 -91,-1.6 -2,-0.4 2,-0.3 -0.795 7.6-158.5-101.7 125.0 57.1 76.5 41.2 98 99 A Y E -Ae 5 79A 9 -20,-1.9 -18,-2.1 -2,-0.3 2,-0.3 -0.843 12.7-135.5-105.2 151.6 55.4 78.9 38.8 99 100 A T > - 0 0 1 -95,-2.4 3,-0.5 -2,-0.3 6,-0.3 -0.795 12.2-131.7-106.3 160.6 54.4 82.3 39.8 100 101 A D T 3 S+ 0 0 5 -2,-0.3 644,-0.1 620,-0.2 -96,-0.1 0.162 82.6 98.2 -72.6 -4.3 51.1 84.5 39.2 101 102 A W T 3 S+ 0 0 10 -98,-0.3 2,-0.3 1,-0.1 -1,-0.2 0.808 90.5 20.5 -87.6 -15.0 53.1 87.5 38.1 102 103 A Q S X S- 0 0 45 -3,-0.5 3,-0.9 -99,-0.1 2,-0.2 -0.954 95.0 -91.7-144.2 158.3 52.7 86.9 34.5 103 104 A R T 3 S+ 0 0 97 -2,-0.3 -3,-0.1 1,-0.2 -2,-0.0 -0.499 102.2 7.9 -68.5 132.3 50.1 84.9 32.5 104 105 A D T >> + 0 0 40 -2,-0.2 3,-0.9 1,-0.1 4,-0.9 0.649 69.4 145.1 68.2 43.0 50.9 81.2 31.7 105 106 A N H <> + 0 0 4 -3,-0.9 4,-2.8 -6,-0.3 5,-0.2 0.729 65.9 73.6 -62.9 -31.0 54.0 80.9 33.7 106 107 A Y H 3> S+ 0 0 8 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.908 97.1 48.3 -50.8 -35.2 52.8 77.4 34.3 107 108 A F H <> S+ 0 0 2 -3,-0.9 4,-2.3 2,-0.2 -1,-0.2 0.835 105.2 56.8 -80.8 -29.9 53.8 76.7 30.6 108 109 A A H X S+ 0 0 23 -4,-0.9 4,-2.2 1,-0.2 -2,-0.2 0.903 107.1 49.4 -67.2 -41.2 57.1 78.3 31.2 109 110 A A H X S+ 0 0 0 -4,-2.8 4,-1.7 2,-0.2 -2,-0.2 0.890 109.8 50.8 -67.2 -39.0 57.8 75.8 34.1 110 111 A I H X S+ 0 0 1 -4,-1.9 4,-1.9 2,-0.2 -1,-0.2 0.924 109.9 49.6 -65.2 -45.2 56.8 72.8 31.9 111 112 A Q H < S+ 0 0 81 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.939 110.9 53.0 -63.8 -21.7 59.2 73.9 29.1 112 113 A Q H < S+ 0 0 80 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.837 111.6 41.4 -73.2 -40.1 61.6 74.2 31.9 113 114 A A H < S+ 0 0 11 -4,-1.7 -1,-0.2 1,-0.3 -2,-0.2 0.674 130.4 29.2 -74.0 -30.0 61.0 70.6 33.1 114 115 A L < + 0 0 9 -4,-1.9 -1,-0.3 -5,-0.2 3,-0.1 -0.755 66.2 177.1-147.6 90.5 60.9 69.3 29.5 115 116 A P S S+ 0 0 108 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.581 70.3 7.9 -72.9 -28.6 62.9 71.2 27.2 116 117 A K + 0 0 123 -76,-0.0 2,-0.3 23,-0.0 23,-0.1 -0.916 63.3 161.5-153.1 143.4 62.3 69.2 24.0 117 118 A A - 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