==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-AUG-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 22-MAR-11 3R73 . COMPND 2 MOLECULE: CYCLIN-DEPENDENT KINASE 2; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR S.BETZI,R.ALAM,H.HAN,A.BECKER,E.SCHONBRUNN . 294 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14921.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 184 62.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 38 12.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.7 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 . 22 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 36 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 75 25.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.7 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 3 1 0 1 0 1 1 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 0 1 1 0 1 2 1 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 1 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 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 A M 0 0 102 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 153.5 78.9 58.9 -12.6 2 2 A E - 0 0 174 1,-0.2 3,-0.0 3,-0.0 0, 0.0 0.772 360.0 -0.4 -66.0 -26.4 80.8 60.0 -15.8 3 3 A N S S+ 0 0 66 21,-0.0 21,-2.5 1,-0.0 22,-0.5 0.301 121.6 80.4-143.8 3.7 77.6 59.7 -17.8 4 4 A F E -A 23 0A 24 19,-0.2 2,-0.5 20,-0.1 19,-0.2 -0.874 52.0-158.7-121.7 152.3 75.0 58.5 -15.3 5 5 A Q E -A 22 0A 89 17,-1.6 17,-1.6 -2,-0.3 2,-0.1 -0.945 29.3-127.0-128.3 106.6 72.8 60.2 -12.7 6 6 A K E -A 21 0A 92 -2,-0.5 15,-0.3 15,-0.2 3,-0.1 -0.323 23.8-176.3 -57.4 122.9 71.5 57.8 -10.0 7 7 A V E - 0 0 64 13,-3.2 2,-0.3 1,-0.4 14,-0.2 0.809 63.1 -45.2 -88.2 -36.0 67.8 58.0 -9.7 8 8 A E E -A 20 0A 109 12,-1.5 12,-3.0 0, 0.0 2,-0.6 -0.951 62.2 -78.9 176.7 168.2 67.6 55.5 -6.8 9 9 A K E -A 19 0A 112 -2,-0.3 10,-0.3 10,-0.2 3,-0.1 -0.772 28.5-171.6 -90.3 117.7 68.8 52.2 -5.4 10 10 A I E - 0 0 83 8,-1.9 2,-0.3 -2,-0.6 9,-0.2 0.800 56.7 -86.1 -76.0 -30.5 66.9 49.2 -6.9 11 11 A G E -A 18 0A 28 7,-1.6 7,-2.3 2,-0.0 2,-0.4 -0.996 46.6 -62.6 158.3-157.8 68.5 46.8 -4.5 12 12 A E E -A 17 0A 78 -2,-0.3 5,-0.3 5,-0.2 145,-0.1 -0.769 50.0-159.1-131.7 87.7 71.5 44.7 -3.8 13 13 A G - 0 0 22 3,-1.3 -2,-0.0 -2,-0.4 5,-0.0 0.125 37.0 -95.9 -57.1 175.3 71.9 41.9 -6.4 14 14 A T S S+ 0 0 31 1,-0.2 -1,-0.1 142,-0.1 140,-0.1 0.633 127.7 38.0 -70.1 -13.1 73.9 38.7 -6.0 15 15 A Y S S- 0 0 23 1,-0.4 21,-1.9 21,-0.1 2,-0.3 0.729 128.5 -55.0-106.7 -33.2 76.8 40.5 -7.7 16 16 A G S S- 0 0 2 19,-0.2 -3,-1.3 20,-0.1 -1,-0.4 -0.978 74.9 -36.9 177.5-169.4 76.5 44.0 -6.3 17 17 A V E -A 12 0A 15 -2,-0.3 17,-2.5 -5,-0.3 2,-0.4 -0.487 50.1-151.5 -76.1 145.6 74.4 47.0 -5.7 18 18 A V E -AB 11 33A 20 -7,-2.3 -8,-1.9 15,-0.2 -7,-1.6 -0.976 11.6-171.9-123.5 132.8 72.0 48.0 -8.5 19 19 A Y E -AB 9 32A 43 13,-2.7 13,-3.4 -2,-0.4 2,-0.6 -0.895 27.0-128.1-122.1 150.1 70.8 51.5 -9.2 20 20 A K E +AB 8 31A 39 -12,-3.0 -13,-3.2 -2,-0.3 -12,-1.5 -0.861 47.0 176.0 -90.6 127.5 68.1 52.9 -11.5 21 21 A A E -AB 6 30A 0 9,-2.9 9,-3.1 -2,-0.6 2,-0.5 -0.942 29.7-133.9-137.2 159.5 70.1 55.5 -13.4 22 22 A R E -AB 5 29A 89 -17,-1.6 -17,-1.6 -2,-0.3 2,-0.8 -0.952 23.2-125.5-115.7 132.0 69.6 58.0 -16.3 23 23 A N E > -A 4 0A 33 5,-3.5 4,-3.1 -2,-0.5 -19,-0.2 -0.655 20.3-148.6 -73.4 112.4 72.2 58.4 -19.1 24 24 A K T 4 S+ 0 0 126 -21,-2.5 -1,-0.2 -2,-0.8 -20,-0.1 0.761 93.0 41.1 -55.6 -27.3 72.8 62.1 -18.9 25 25 A L T 4 S+ 0 0 143 -22,-0.5 -1,-0.2 3,-0.1 -21,-0.1 0.923 126.6 27.6 -87.5 -52.1 73.4 62.3 -22.6 26 26 A T T 4 S- 0 0 91 2,-0.1 -2,-0.2 1,-0.0 3,-0.1 0.732 93.5-133.0 -82.7 -24.5 70.7 60.0 -24.1 27 27 A G < + 0 0 30 -4,-3.1 -3,-0.1 1,-0.3 2,-0.1 0.470 53.8 153.5 82.6 0.6 68.3 60.6 -21.3 28 28 A E - 0 0 88 -5,-0.2 -5,-3.5 -6,-0.1 2,-0.5 -0.389 41.4-137.7 -65.7 137.6 67.9 56.8 -21.3 29 29 A V E +B 22 0A 48 -7,-0.2 50,-0.7 -3,-0.1 2,-0.3 -0.872 36.3 162.2-100.4 127.5 66.8 55.2 -18.0 30 30 A V E -BC 21 78A 2 -9,-3.1 -9,-2.9 -2,-0.5 2,-0.5 -0.833 43.6-106.7-137.9 173.2 68.7 52.0 -17.2 31 31 A A E -BC 20 77A 15 46,-2.5 46,-2.9 -2,-0.3 2,-0.6 -0.938 33.9-160.5-105.2 125.3 69.6 49.6 -14.4 32 32 A L E -BC 19 76A 2 -13,-3.4 -13,-2.7 -2,-0.5 2,-0.6 -0.937 4.2-166.2-112.1 118.8 73.2 50.0 -13.5 33 33 A K E -BC 18 75A 12 42,-3.0 42,-2.7 -2,-0.6 2,-0.5 -0.923 10.3-149.7-110.4 122.1 74.8 47.1 -11.6 34 34 A K E - C 0 74A 66 -17,-2.5 2,-0.4 -2,-0.6 40,-0.2 -0.783 22.3-136.2 -86.4 123.2 78.1 47.6 -9.9 35 35 A I E C 0 73A 26 38,-3.3 38,-0.5 -2,-0.5 -19,-0.2 -0.713 360.0 360.0 -90.6 130.8 80.0 44.3 -9.9 36 36 A R 0 0 130 -21,-1.9 -1,-0.1 -2,-0.4 -20,-0.1 0.937 360.0 360.0 -51.9 360.0 81.8 43.1 -6.8 37 ! 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 38 41 A T 0 0 111 0, 0.0 2,-0.2 0, 0.0 -3,-0.0 0.000 360.0 360.0 360.0 -71.8 86.8 41.8 -5.6 39 42 A E + 0 0 189 0, 0.0 -3,-0.0 0, 0.0 32,-0.0 -0.647 360.0 18.7-144.4 82.5 90.4 42.8 -6.4 40 43 A G S S- 0 0 60 31,-0.3 31,-0.0 -2,-0.2 32,-0.0 -0.139 79.2-133.0 156.3 -51.4 91.5 42.2 -9.9 41 44 A V - 0 0 36 1,-0.1 5,-0.1 -5,-0.0 30,-0.0 0.970 30.6-111.4 65.7 89.4 88.6 41.7 -12.3 42 45 A P > - 0 0 82 0, 0.0 4,-1.4 0, 0.0 3,-0.1 -0.187 13.0-145.6 -51.6 132.2 89.3 38.6 -14.4 43 46 A S H > S+ 0 0 62 1,-0.2 4,-1.4 2,-0.2 5,-0.1 0.757 101.8 59.0 -71.4 -24.6 89.9 39.3 -18.1 44 47 A T H > S+ 0 0 86 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.852 103.0 53.4 -71.2 -33.6 88.2 36.1 -19.0 45 48 A A H > S+ 0 0 4 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.884 106.4 50.7 -68.3 -40.6 85.1 37.4 -17.2 46 49 A I H X S+ 0 0 36 -4,-1.4 4,-2.2 2,-0.2 -1,-0.2 0.853 110.6 49.4 -67.8 -33.6 85.0 40.6 -19.2 47 50 A R H X S+ 0 0 136 -4,-1.4 4,-1.5 2,-0.2 -2,-0.2 0.946 113.2 46.6 -69.1 -47.4 85.3 38.7 -22.5 48 51 A E H X S+ 0 0 49 -4,-2.1 4,-0.9 2,-0.2 3,-0.3 0.921 114.3 46.5 -59.4 -47.6 82.5 36.3 -21.6 49 52 A I H >< S+ 0 0 0 -4,-2.6 3,-1.1 1,-0.2 4,-0.5 0.927 107.5 57.8 -62.1 -44.4 80.2 39.1 -20.4 50 53 A S H >< S+ 0 0 48 -4,-2.2 3,-1.2 1,-0.3 -1,-0.2 0.829 99.3 59.7 -55.3 -33.7 80.9 41.1 -23.5 51 54 A L H >< S+ 0 0 121 -4,-1.5 3,-1.8 -3,-0.3 -1,-0.3 0.851 95.0 63.9 -63.6 -34.3 79.6 38.2 -25.6 52 55 A L G X< S+ 0 0 20 -3,-1.1 3,-1.1 -4,-0.9 11,-0.4 0.646 82.0 77.4 -65.7 -16.2 76.3 38.5 -23.9 53 56 A K G < S+ 0 0 48 -3,-1.2 -1,-0.3 -4,-0.5 -2,-0.2 0.720 94.5 52.1 -65.9 -18.5 75.8 41.9 -25.4 54 57 A E G < S+ 0 0 135 -3,-1.8 2,-1.9 -4,-0.2 -1,-0.3 0.576 81.9 98.4 -91.6 -11.6 74.9 40.1 -28.6 55 58 A L < + 0 0 16 -3,-1.1 2,-0.5 -4,-0.3 8,-0.2 -0.547 54.6 164.8 -80.0 79.7 72.3 37.9 -26.9 56 59 A N + 0 0 79 -2,-1.9 5,-0.1 6,-0.1 -3,-0.0 -0.879 5.5 140.8-108.1 125.4 69.2 39.9 -27.9 57 60 A H > - 0 0 41 -2,-0.5 3,-1.9 3,-0.4 5,-0.1 -0.976 57.7-112.2-154.9 148.1 65.6 38.5 -27.7 58 61 A P T 3 S+ 0 0 91 0, 0.0 4,-0.1 0, 0.0 53,-0.1 0.718 117.6 47.4 -59.9 -20.6 62.3 40.1 -26.6 59 62 A N T 3 S+ 0 0 8 80,-0.1 81,-2.8 48,-0.1 2,-0.4 0.136 98.6 81.2-107.7 20.6 62.1 38.0 -23.5 60 63 A I B < S-e 140 0B 8 -3,-1.9 -3,-0.4 79,-0.3 2,-0.4 -0.994 87.2-114.9-125.6 127.2 65.7 38.6 -22.4 61 64 A V - 0 0 9 79,-3.0 81,-0.2 -2,-0.4 82,-0.1 -0.457 41.9-115.6 -62.1 118.0 66.7 41.7 -20.5 62 65 A K - 0 0 51 -2,-0.4 16,-2.2 1,-0.1 2,-1.0 -0.305 13.6-142.2 -61.8 129.4 69.1 43.6 -22.9 63 66 A L E -D 77 0A 8 -11,-0.4 14,-0.2 -8,-0.2 3,-0.1 -0.844 23.3-178.8 -91.0 105.7 72.7 44.0 -21.7 64 67 A L E - 0 0 40 12,-2.0 2,-0.3 -2,-1.0 13,-0.2 0.875 57.2 -2.7 -75.8 -41.2 73.3 47.5 -23.0 65 68 A D E -D 76 0A 84 11,-1.6 11,-2.7 -3,-0.1 2,-0.6 -0.999 44.2-148.5-156.2 153.9 76.9 47.9 -22.0 66 69 A V E -D 75 0A 25 -2,-0.3 2,-0.7 9,-0.2 9,-0.2 -0.964 28.0-164.2-121.4 103.8 79.8 46.3 -20.1 67 70 A I E +D 74 0A 44 7,-2.6 7,-2.4 -2,-0.6 2,-0.6 -0.846 13.5 178.0-101.3 116.0 81.8 49.2 -18.7 68 71 A H E +D 73 0A 86 -2,-0.7 2,-0.3 5,-0.2 5,-0.2 -0.844 27.7 135.0-116.9 90.3 85.3 48.4 -17.5 69 72 A T E > +D 72 0A 69 3,-1.2 3,-2.7 -2,-0.6 -2,-0.0 -0.948 63.5 16.5-135.1 154.7 86.9 51.6 -16.2 70 73 A E T 3 S- 0 0 152 -2,-0.3 -1,-0.1 1,-0.3 3,-0.1 0.783 127.5 -71.1 53.2 26.2 88.9 52.5 -13.1 71 74 A N T 3 S+ 0 0 127 1,-0.3 2,-0.3 -3,-0.1 -1,-0.3 0.803 111.7 121.2 59.5 29.0 89.4 48.8 -12.9 72 75 A K E < - D 0 69A 113 -3,-2.7 -3,-1.2 2,-0.0 2,-0.5 -0.865 56.7-138.3-118.7 153.7 85.7 48.6 -11.9 73 76 A L E +CD 35 68A 9 -38,-0.5 -38,-3.3 -2,-0.3 2,-0.4 -0.959 20.9 176.1-121.9 122.0 83.0 46.7 -13.7 74 77 A Y E -CD 34 67A 45 -7,-2.4 -7,-2.6 -2,-0.5 2,-0.5 -0.956 15.7-153.3-121.3 139.6 79.5 48.0 -14.3 75 78 A L E -CD 33 66A 0 -42,-2.7 -42,-3.0 -2,-0.4 2,-0.6 -0.952 7.8-156.0-113.0 128.9 76.8 46.3 -16.2 76 79 A V E +CD 32 65A 5 -11,-2.7 -12,-2.0 -2,-0.5 -11,-1.6 -0.943 18.3 179.9-108.3 121.0 74.2 48.5 -17.9 77 80 A F E -CD 31 63A 19 -46,-2.9 -46,-2.5 -2,-0.6 -14,-0.2 -0.830 36.5 -95.2-118.5 157.2 70.8 46.7 -18.5 78 81 A E E -C 30 0A 47 -16,-2.2 2,-0.4 -2,-0.3 -48,-0.2 -0.382 50.7-116.8 -64.7 150.0 67.6 47.8 -20.0 79 82 A F - 0 0 43 -50,-0.7 2,-0.4 -49,-0.0 -1,-0.1 -0.777 31.3-179.1 -99.0 136.2 65.2 48.9 -17.3 80 83 A L - 0 0 17 -2,-0.4 53,-0.1 53,-0.1 52,-0.0 -0.976 27.3-131.5-128.3 144.5 61.9 47.3 -16.4 81 84 A H S S+ 0 0 107 -2,-0.4 2,-0.3 51,-0.2 52,-0.1 0.634 77.6 20.6 -73.2 -20.6 59.6 48.6 -13.6 82 85 A Q E -F 132 0B 14 50,-1.2 50,-2.8 4,-0.0 2,-0.3 -0.996 60.9-137.2-151.2 154.7 58.8 45.5 -11.6 83 86 A D E > -F 131 0B 47 -2,-0.3 4,-2.0 48,-0.2 48,-0.2 -0.721 30.9-113.8-108.1 161.8 59.9 42.0 -10.9 84 87 A L H > S+ 0 0 0 46,-2.8 4,-2.8 43,-1.0 44,-0.2 0.777 112.3 61.9 -65.6 -29.2 57.8 38.8 -10.6 85 88 A K H > S+ 0 0 65 42,-0.8 4,-1.9 45,-0.3 -1,-0.2 0.957 108.9 41.5 -62.6 -48.3 58.5 38.4 -6.9 86 89 A K H > S+ 0 0 123 1,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.900 114.7 52.3 -65.4 -38.7 56.9 41.7 -6.1 87 90 A F H X S+ 0 0 9 -4,-2.0 4,-1.3 1,-0.2 -2,-0.2 0.897 108.6 50.1 -64.8 -40.3 54.0 41.1 -8.6 88 91 A M H < S+ 0 0 18 -4,-2.8 -1,-0.2 2,-0.2 -2,-0.2 0.900 111.0 49.2 -65.4 -37.9 53.3 37.7 -7.0 89 92 A D H >< S+ 0 0 91 -4,-1.9 3,-1.2 1,-0.2 4,-0.2 0.901 111.3 49.4 -66.6 -39.8 53.2 39.3 -3.6 90 93 A A H 3< S+ 0 0 77 -4,-2.3 3,-0.3 1,-0.3 -1,-0.2 0.733 113.6 47.0 -69.5 -23.1 50.9 42.0 -4.9 91 94 A S T 3X S+ 0 0 16 -4,-1.3 4,-2.9 -5,-0.2 -1,-0.3 0.200 80.4 109.0-102.4 12.8 48.6 39.3 -6.4 92 95 A A T <4 S+ 0 0 49 -3,-1.2 -1,-0.2 1,-0.2 -2,-0.1 0.823 73.1 53.4 -59.3 -37.6 48.6 37.2 -3.3 93 96 A L T 4 S+ 0 0 170 -3,-0.3 -1,-0.2 -4,-0.2 -2,-0.1 0.907 129.3 12.6 -66.8 -45.0 45.0 37.8 -2.4 94 97 A T T 4 S- 0 0 115 -3,-0.1 -2,-0.2 1,-0.1 -1,-0.1 0.607 104.0-127.7-108.4 -18.7 43.3 36.9 -5.7 95 98 A G < - 0 0 6 -4,-2.9 -3,-0.1 -7,-0.2 99,-0.1 0.114 34.1 -67.6 85.4 155.6 46.2 35.2 -7.5 96 99 A I - 0 0 12 97,-0.6 5,-0.1 1,-0.1 -8,-0.0 -0.689 63.5-106.6 -78.8 130.1 47.6 35.8 -10.9 97 100 A P >> - 0 0 79 0, 0.0 4,-2.2 0, 0.0 3,-1.0 -0.278 24.4-118.2 -58.7 143.4 44.9 34.8 -13.5 98 101 A L H 3> S+ 0 0 65 1,-0.3 4,-3.0 2,-0.2 5,-0.2 0.852 112.4 57.8 -52.4 -40.4 45.7 31.5 -15.3 99 102 A P H 3> S+ 0 0 70 0, 0.0 4,-2.0 0, 0.0 188,-0.4 0.884 110.7 43.2 -60.0 -35.5 45.8 33.3 -18.7 100 103 A L H <> S+ 0 0 4 -3,-1.0 4,-2.7 2,-0.2 -2,-0.2 0.845 111.7 52.9 -76.9 -36.4 48.5 35.6 -17.5 101 104 A I H X S+ 0 0 5 -4,-2.2 4,-2.9 2,-0.2 5,-0.2 0.956 112.5 46.5 -61.0 -47.1 50.4 32.7 -15.7 102 105 A K H X S+ 0 0 12 -4,-3.0 4,-2.7 1,-0.2 -2,-0.2 0.915 111.6 50.5 -62.0 -43.6 50.3 30.8 -19.0 103 106 A S H X S+ 0 0 4 -4,-2.0 4,-2.6 -5,-0.2 -1,-0.2 0.943 112.9 46.6 -59.9 -47.3 51.4 33.9 -21.0 104 107 A Y H X S+ 0 0 0 -4,-2.7 4,-2.6 2,-0.2 5,-0.2 0.933 112.9 48.3 -62.0 -47.2 54.3 34.5 -18.7 105 108 A L H X S+ 0 0 0 -4,-2.9 4,-2.3 -5,-0.2 -1,-0.2 0.931 112.0 50.3 -59.0 -44.1 55.4 30.8 -18.7 106 109 A F H X S+ 0 0 54 -4,-2.7 4,-1.8 -5,-0.2 -2,-0.2 0.924 112.7 46.0 -60.0 -45.3 55.2 30.7 -22.5 107 110 A Q H X S+ 0 0 14 -4,-2.6 4,-2.1 1,-0.2 -1,-0.2 0.888 111.5 51.4 -66.2 -40.2 57.3 33.9 -22.9 108 111 A L H X S+ 0 0 0 -4,-2.6 4,-2.7 1,-0.2 -1,-0.2 0.886 109.1 51.3 -64.7 -38.2 59.9 32.6 -20.3 109 112 A L H X S+ 0 0 0 -4,-2.3 4,-3.0 -5,-0.2 -1,-0.2 0.869 108.1 51.9 -66.9 -35.5 60.2 29.3 -22.2 110 113 A Q H X S+ 0 0 67 -4,-1.8 4,-2.2 2,-0.2 -2,-0.2 0.908 110.7 49.1 -64.8 -40.7 60.8 31.3 -25.5 111 114 A G H X S+ 0 0 0 -4,-2.1 4,-2.5 2,-0.2 -2,-0.2 0.926 113.6 45.1 -63.3 -46.5 63.5 33.2 -23.7 112 115 A L H X S+ 0 0 0 -4,-2.7 4,-3.3 2,-0.2 5,-0.3 0.929 110.0 54.8 -64.2 -44.3 65.1 30.0 -22.4 113 116 A A H X S+ 0 0 25 -4,-3.0 4,-2.0 1,-0.2 -1,-0.2 0.924 110.9 46.8 -55.0 -43.5 64.8 28.3 -25.8 114 117 A F H X S+ 0 0 42 -4,-2.2 4,-1.0 2,-0.2 -2,-0.2 0.958 115.0 44.4 -63.2 -51.6 66.7 31.2 -27.4 115 118 A C H ><>S+ 0 0 0 -4,-2.5 5,-2.7 1,-0.2 3,-0.7 0.922 114.3 49.3 -60.7 -44.1 69.4 31.3 -24.7 116 119 A H H ><5S+ 0 0 30 -4,-3.3 3,-1.5 1,-0.3 -1,-0.2 0.844 106.2 55.6 -65.7 -33.4 69.8 27.5 -24.7 117 120 A S H 3<5S+ 0 0 85 -4,-2.0 -1,-0.3 -5,-0.3 -2,-0.2 0.743 109.6 48.2 -70.8 -21.1 70.1 27.4 -28.5 118 121 A H T <<5S- 0 0 92 -4,-1.0 -1,-0.3 -3,-0.7 -2,-0.2 0.175 121.5-111.3-100.7 14.1 73.0 29.9 -28.2 119 122 A R T < 5S+ 0 0 219 -3,-1.5 2,-0.5 1,-0.2 -3,-0.2 0.838 73.8 134.9 59.8 38.2 74.5 27.7 -25.4 120 123 A V < - 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