==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=31-MAY-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 15-MAY-11 3S1H . COMPND 2 MOLECULE: CYCLIN-DEPENDENT KINASE 2; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR S.BETZI,R.ALAM,H.HAN,A.BECKER,E.SCHONBRUNN . 277 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14485.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 178 64.3 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 . 40 14.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 19 6.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 12.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 74 26.7 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 2 1 0 1 0 0 2 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 0 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 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 54 0, 0.0 3,-0.7 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 165.8 106.5 91.8 -48.8 2 2 A E T 3 + 0 0 162 1,-0.2 22,-0.0 3,-0.1 0, 0.0 0.788 360.0 57.6 -73.0 -28.8 107.0 95.5 -49.7 3 3 A N T 3 S+ 0 0 61 20,-0.1 21,-1.6 21,-0.1 22,-0.5 0.509 106.1 61.7 -79.7 -5.6 105.0 94.9 -52.9 4 4 A F E < -A 23 0A 21 -3,-0.7 2,-0.7 19,-0.2 19,-0.2 -0.947 64.7-149.7-129.9 147.4 102.0 93.7 -50.9 5 5 A Q E -A 22 0A 63 17,-1.9 17,-1.5 -2,-0.4 -3,-0.1 -0.926 27.0-133.2-113.5 105.0 99.7 95.1 -48.3 6 6 A K E -A 21 0A 98 -2,-0.7 15,-0.3 15,-0.2 3,-0.1 -0.367 22.4-176.2 -56.3 128.2 98.5 92.4 -46.0 7 7 A V E - 0 0 51 13,-3.6 2,-0.3 1,-0.4 14,-0.2 0.865 64.2 -28.4 -92.1 -49.9 94.7 92.8 -45.6 8 8 A E E -A 20 0A 120 12,-1.3 12,-3.1 0, 0.0 2,-0.5 -0.979 60.8-103.3-161.3 160.3 94.2 90.0 -43.1 9 9 A K E +A 19 0A 130 -2,-0.3 10,-0.3 10,-0.2 3,-0.1 -0.801 36.6 177.7 -88.5 126.1 95.7 86.7 -42.0 10 10 A I E - 0 0 73 8,-2.5 2,-0.3 -2,-0.5 9,-0.2 0.434 52.8 -30.9-113.7 1.7 93.4 84.0 -43.4 11 11 A G E -A 18 0A 29 7,-1.2 7,-2.4 2,-0.0 2,-0.3 -0.972 47.9-128.8 167.8 177.8 95.1 80.8 -42.4 12 12 A E E -A 17 0A 145 -2,-0.3 5,-0.2 5,-0.3 2,-0.2 -0.994 10.1-163.7-154.6 151.7 98.2 78.8 -41.6 13 13 A G - 0 0 34 3,-3.6 -2,-0.0 -2,-0.3 132,-0.0 -0.560 46.5 -90.3-122.5-172.2 99.8 75.5 -42.5 14 14 A T S S+ 0 0 122 -2,-0.2 3,-0.1 1,-0.2 131,-0.0 0.011 128.5 26.1 -90.9 29.5 102.6 73.3 -41.0 15 15 A Y S S+ 0 0 157 1,-0.4 21,-0.6 19,-0.1 2,-0.3 0.342 124.6 15.6-162.3 -14.8 105.0 75.3 -43.1 16 16 A G E - B 0 35A 9 19,-0.2 -3,-3.6 20,-0.1 2,-0.4 -0.999 57.3-118.6-165.9 165.8 103.5 78.7 -43.8 17 17 A V E -AB 12 34A 30 17,-1.7 17,-2.9 -2,-0.3 2,-0.5 -0.878 26.2-146.1-109.9 141.6 101.0 81.5 -43.1 18 18 A V E -AB 11 33A 36 -7,-2.4 -8,-2.5 -2,-0.4 -7,-1.2 -0.918 15.7-172.7-114.0 133.2 98.5 82.7 -45.7 19 19 A Y E -AB 9 32A 27 13,-2.8 13,-3.1 -2,-0.5 2,-0.6 -0.898 29.1-126.0-121.5 151.1 97.3 86.3 -46.0 20 20 A K E +AB 8 31A 44 -12,-3.1 -13,-3.6 -2,-0.3 -12,-1.3 -0.843 49.8 176.5 -87.9 128.7 94.7 88.0 -48.0 21 21 A A E -AB 6 30A 0 9,-3.0 9,-3.0 -2,-0.6 2,-0.5 -0.941 30.7-135.8-138.9 162.0 96.8 90.7 -49.7 22 22 A R E -AB 5 29A 95 -17,-1.5 -17,-1.9 -2,-0.3 2,-1.0 -0.965 25.4-122.9-120.1 128.9 96.6 93.5 -52.2 23 23 A N E > -A 4 0A 22 5,-3.1 4,-3.7 -2,-0.5 -19,-0.2 -0.579 20.9-150.6 -69.6 103.1 99.2 94.1 -54.9 24 24 A K T 4 S+ 0 0 123 -21,-1.6 -1,-0.2 -2,-1.0 -20,-0.1 0.700 93.3 41.2 -48.9 -21.2 100.1 97.7 -54.0 25 25 A L T 4 S+ 0 0 141 -22,-0.5 -1,-0.2 3,-0.1 -21,-0.1 0.918 129.1 21.4 -92.9 -57.1 100.9 98.2 -57.7 26 26 A T T 4 S- 0 0 100 2,-0.1 -2,-0.2 1,-0.0 3,-0.1 0.664 91.4-133.3 -86.6 -19.5 98.1 96.5 -59.7 27 27 A G < + 0 0 39 -4,-3.7 -3,-0.1 1,-0.3 -1,-0.0 0.404 51.7 153.3 80.7 -4.1 95.6 96.5 -56.8 28 28 A E - 0 0 79 -5,-0.2 -5,-3.1 -6,-0.1 2,-0.5 -0.320 43.5-130.2 -61.0 138.5 94.9 92.8 -57.6 29 29 A V E +B 22 0A 60 -7,-0.2 46,-0.7 -3,-0.1 2,-0.3 -0.813 39.0 165.1 -94.1 129.2 93.6 90.9 -54.5 30 30 A V E -BC 21 74A 0 -9,-3.0 -9,-3.0 -2,-0.5 2,-0.5 -0.835 42.6-112.3-137.4 173.2 95.5 87.7 -53.9 31 31 A A E -BC 20 73A 14 42,-2.5 42,-3.3 -2,-0.3 2,-0.5 -0.961 36.1-162.7-107.9 126.1 96.2 85.0 -51.3 32 32 A L E -BC 19 72A 1 -13,-3.1 -13,-2.8 -2,-0.5 2,-0.6 -0.956 5.8-161.8-118.9 118.9 99.8 85.2 -50.3 33 33 A K E -BC 18 71A 26 38,-3.1 38,-2.6 -2,-0.5 2,-0.5 -0.881 6.8-160.1-102.3 126.4 101.5 82.2 -48.6 34 34 A K E -BC 17 70A 33 -17,-2.9 -17,-1.7 -2,-0.6 2,-0.4 -0.903 6.9-171.7-108.6 127.5 104.7 83.0 -46.7 35 35 A I E BC 16 69A 12 34,-2.9 34,-2.8 -2,-0.5 -19,-0.2 -0.974 360.0 360.0-121.3 131.3 107.2 80.2 -45.9 36 36 A R 0 0 222 -21,-0.6 -1,-0.1 -2,-0.4 -20,-0.1 0.868 360.0 360.0 -97.7 360.0 110.2 80.6 -43.7 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 45 A P > 0 0 121 0, 0.0 4,-1.6 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 110.1 115.8 73.8 -51.3 39 46 A S H > + 0 0 86 2,-0.2 4,-0.9 1,-0.2 5,-0.1 0.725 360.0 60.6 -82.0 -22.8 116.1 74.4 -55.0 40 47 A T H > S+ 0 0 110 2,-0.2 4,-1.2 1,-0.1 -1,-0.2 0.876 108.1 43.7 -70.0 -38.5 114.7 71.0 -55.7 41 48 A A H >> S+ 0 0 28 2,-0.2 4,-2.5 1,-0.2 3,-0.8 0.962 110.9 52.2 -70.5 -52.8 111.4 71.9 -54.0 42 49 A I H 3X S+ 0 0 46 -4,-1.6 4,-3.0 1,-0.3 -1,-0.2 0.743 108.7 53.4 -56.3 -23.3 111.1 75.3 -55.5 43 50 A R H 3X S+ 0 0 193 -4,-0.9 4,-0.9 2,-0.2 -1,-0.3 0.843 108.0 48.9 -78.8 -34.0 111.6 73.5 -58.9 44 51 A E H X S+ 0 0 6 -4,-2.5 3,-2.2 2,-0.2 4,-0.9 0.975 105.3 57.0 -70.4 -59.7 106.8 74.4 -57.0 46 53 A S H 3< S+ 0 0 50 -4,-3.0 4,-0.3 1,-0.3 3,-0.3 0.738 104.7 57.3 -44.7 -25.8 107.7 76.3 -60.1 47 54 A L H >< S+ 0 0 115 -4,-0.9 3,-1.6 1,-0.2 -1,-0.3 0.835 92.8 64.8 -76.6 -34.3 106.1 73.4 -62.0 48 55 A L H X< S+ 0 0 32 -3,-2.2 3,-1.9 -4,-0.7 11,-0.3 0.762 87.2 75.1 -59.3 -23.7 102.8 73.8 -60.2 49 56 A K T 3< S+ 0 0 55 -4,-0.9 -1,-0.3 1,-0.3 10,-0.2 0.822 90.6 54.0 -58.6 -34.6 102.5 77.1 -62.0 50 57 A E T < S+ 0 0 130 -3,-1.6 2,-1.2 -4,-0.3 -1,-0.3 0.173 79.3 108.2 -86.9 18.0 101.7 75.4 -65.2 51 58 A L < + 0 0 12 -3,-1.9 2,-0.6 8,-0.1 8,-0.3 -0.761 46.9 171.3 -96.8 89.8 98.8 73.5 -63.6 52 59 A N + 0 0 96 -2,-1.2 5,-0.1 6,-0.1 -2,-0.0 -0.892 13.9 131.1-107.8 115.5 95.9 75.3 -65.2 53 60 A H > - 0 0 37 -2,-0.6 3,-1.9 3,-0.4 -2,-0.0 -0.970 61.8-116.2-156.4 144.6 92.4 73.9 -64.6 54 61 A P T 3 S+ 0 0 89 0, 0.0 80,-0.1 0, 0.0 4,-0.1 0.674 115.3 49.2 -60.2 -16.8 89.2 75.5 -63.5 55 62 A N T 3 S+ 0 0 6 80,-0.1 81,-3.0 48,-0.1 2,-0.4 0.129 97.5 78.7-110.0 20.9 89.1 73.4 -60.4 56 63 A I B < S-e 136 0B 6 -3,-1.9 -3,-0.4 79,-0.3 81,-0.2 -0.996 87.2-115.4-127.7 125.5 92.7 74.1 -59.3 57 64 A V - 0 0 10 79,-3.1 2,-0.3 -2,-0.4 -6,-0.1 -0.378 39.5-114.6 -59.9 131.1 93.6 77.4 -57.6 58 65 A K - 0 0 94 -2,-0.1 16,-2.0 -4,-0.1 2,-0.8 -0.530 16.1-143.7 -75.0 129.6 96.0 79.3 -59.9 59 66 A L E -D 73 0A 6 -11,-0.3 14,-0.2 -2,-0.3 3,-0.1 -0.845 21.4-179.7 -90.8 116.2 99.5 79.8 -58.6 60 67 A L E - 0 0 32 12,-2.8 2,-0.3 -2,-0.8 13,-0.2 0.825 57.0 -0.6 -87.8 -37.5 100.4 83.3 -60.0 61 68 A D E -D 72 0A 85 11,-1.5 11,-2.8 2,-0.0 2,-0.4 -0.997 47.6-153.7-156.4 152.4 103.9 83.8 -58.8 62 69 A V E -D 71 0A 34 -2,-0.3 2,-0.5 9,-0.2 9,-0.2 -0.992 18.4-175.8-128.5 120.0 106.7 82.2 -56.8 63 70 A I E -D 70 0A 43 7,-2.5 7,-2.6 -2,-0.4 2,-0.7 -0.954 9.7-169.5-125.0 116.4 109.3 84.6 -55.1 64 71 A H E +D 69 0A 126 -2,-0.5 2,-0.3 5,-0.2 5,-0.2 -0.903 34.8 131.4-103.3 109.7 112.3 83.3 -53.2 65 72 A T E > +D 68 0A 55 3,-2.3 3,-1.3 -2,-0.7 -2,-0.1 -0.984 56.2 11.9-158.6 148.3 113.9 86.2 -51.3 66 73 A E T 3 S- 0 0 153 -2,-0.3 3,-0.1 1,-0.3 -1,-0.1 0.884 125.3 -58.5 52.8 46.6 115.3 87.1 -47.9 67 74 A N T 3 S+ 0 0 150 1,-0.2 2,-0.3 -3,-0.0 -1,-0.3 0.771 118.9 106.7 56.7 26.2 115.2 83.5 -46.6 68 75 A K E < - D 0 65A 45 -3,-1.3 -3,-2.3 2,-0.0 2,-0.5 -0.976 59.2-150.1-134.9 147.7 111.5 83.5 -47.3 69 76 A L E -CD 35 64A 28 -34,-2.8 -34,-2.9 -2,-0.3 2,-0.4 -0.986 16.4-167.0-118.2 122.0 109.5 81.8 -50.0 70 77 A Y E -CD 34 63A 12 -7,-2.6 -7,-2.5 -2,-0.5 2,-0.5 -0.933 5.4-164.3-112.3 134.3 106.3 83.5 -51.0 71 78 A L E -CD 33 62A 10 -38,-2.6 -38,-3.1 -2,-0.4 2,-0.6 -0.977 7.9-155.7-118.0 126.1 103.6 81.9 -53.1 72 79 A V E +CD 32 61A 2 -11,-2.8 -12,-2.8 -2,-0.5 -11,-1.5 -0.911 17.6 179.6-105.8 120.4 101.0 84.2 -54.7 73 80 A F E -CD 31 59A 30 -42,-3.3 -42,-2.5 -2,-0.6 -14,-0.2 -0.825 37.4 -96.6-119.0 157.0 97.6 82.6 -55.6 74 81 A E E -C 30 0A 49 -16,-2.0 2,-0.4 -2,-0.3 -44,-0.2 -0.437 52.2-115.1 -65.0 146.0 94.4 83.8 -57.1 75 82 A F - 0 0 38 -46,-0.7 2,-0.3 -2,-0.1 -1,-0.1 -0.728 29.1-169.9 -93.8 131.8 92.1 84.7 -54.2 76 83 A L - 0 0 17 -2,-0.4 53,-0.1 53,-0.1 3,-0.1 -0.876 24.0-128.9-112.9 153.0 88.8 82.8 -53.6 77 84 A H S S+ 0 0 100 51,-0.4 2,-0.3 -2,-0.3 52,-0.1 0.627 76.4 12.7 -85.2 -11.1 86.3 84.1 -51.0 78 85 A Q E -F 128 0B 14 50,-1.2 50,-2.9 199,-0.0 2,-0.2 -0.990 61.2-132.8-160.1 151.4 85.6 81.2 -48.8 79 86 A D E > -F 127 0B 42 -2,-0.3 4,-2.1 48,-0.2 48,-0.2 -0.652 31.9-111.7-102.3 164.0 86.8 77.7 -47.9 80 87 A L H > S+ 0 0 0 46,-2.6 4,-3.0 43,-1.2 5,-0.2 0.785 113.0 61.0 -66.7 -28.6 84.6 74.6 -47.6 81 88 A K H > S+ 0 0 81 42,-0.8 4,-2.5 45,-0.3 -1,-0.2 0.955 108.8 43.4 -62.7 -47.0 85.1 74.2 -43.8 82 89 A K H > S+ 0 0 122 1,-0.2 4,-2.7 2,-0.2 -2,-0.2 0.927 114.7 50.1 -64.0 -43.2 83.5 77.7 -43.3 83 90 A F H X S+ 0 0 9 -4,-2.1 4,-1.5 2,-0.2 -2,-0.2 0.918 111.3 48.5 -62.1 -42.9 80.8 76.9 -45.8 84 91 A M H < S+ 0 0 18 -4,-3.0 -1,-0.2 2,-0.2 -2,-0.2 0.919 112.4 48.4 -63.6 -41.5 80.0 73.6 -44.1 85 92 A D H >< S+ 0 0 102 -4,-2.5 3,-1.2 1,-0.2 4,-0.2 0.912 111.4 50.2 -63.4 -41.4 79.9 75.2 -40.7 86 93 A A H 3< S+ 0 0 78 -4,-2.7 3,-0.3 1,-0.2 -1,-0.2 0.779 115.0 44.6 -66.4 -26.2 77.6 77.9 -42.1 87 94 A S T 3X S+ 0 0 15 -4,-1.5 4,-3.7 -5,-0.2 -1,-0.2 0.215 81.1 107.7-102.0 11.5 75.4 75.2 -43.5 88 95 A A T <4 S+ 0 0 46 -3,-1.2 -1,-0.2 1,-0.2 -2,-0.1 0.797 75.9 50.7 -63.5 -32.1 75.3 72.9 -40.4 89 96 A L T 4 S+ 0 0 171 -3,-0.3 -1,-0.2 -4,-0.2 -2,-0.1 0.867 129.8 17.8 -74.5 -34.9 71.7 73.6 -39.4 90 97 A T T 4 S- 0 0 112 -3,-0.2 -2,-0.2 -4,-0.1 -1,-0.1 0.702 103.1-128.2-108.3 -26.8 70.2 72.9 -42.8 91 98 A G < - 0 0 10 -4,-3.7 -3,-0.1 -7,-0.2 87,-0.1 0.121 32.7 -75.0 88.0 150.2 72.9 71.0 -44.6 92 99 A I - 0 0 11 85,-0.6 5,-0.1 1,-0.1 -8,-0.0 -0.656 61.7-103.2 -76.8 133.3 74.4 71.7 -48.1 93 100 A P >> - 0 0 83 0, 0.0 4,-2.3 0, 0.0 3,-1.3 -0.337 26.3-119.2 -62.1 142.1 71.8 70.7 -50.6 94 101 A L H 3> S+ 0 0 64 1,-0.3 4,-3.4 2,-0.2 5,-0.2 0.846 111.3 57.4 -49.3 -42.1 72.6 67.4 -52.4 95 102 A P H 3> S+ 0 0 67 0, 0.0 4,-1.9 0, 0.0 176,-0.4 0.861 110.6 44.4 -60.9 -31.6 72.8 68.9 -55.9 96 103 A L H <> S+ 0 0 5 -3,-1.3 4,-2.8 2,-0.2 -2,-0.2 0.886 112.4 51.6 -78.1 -39.6 75.5 71.3 -54.6 97 104 A I H X S+ 0 0 6 -4,-2.3 4,-2.7 1,-0.2 5,-0.2 0.957 112.4 47.0 -57.9 -48.3 77.3 68.5 -52.8 98 105 A K H X S+ 0 0 13 -4,-3.4 4,-2.6 1,-0.2 -2,-0.2 0.901 111.7 50.3 -61.8 -40.8 77.2 66.5 -56.0 99 106 A S H X S+ 0 0 4 -4,-1.9 4,-2.4 -5,-0.2 -1,-0.2 0.915 112.1 47.3 -63.8 -43.5 78.5 69.4 -58.0 100 107 A Y H X S+ 0 0 0 -4,-2.8 4,-2.5 2,-0.2 5,-0.2 0.926 113.1 47.5 -63.5 -46.0 81.3 70.0 -55.6 101 108 A L H X S+ 0 0 0 -4,-2.7 4,-2.4 -5,-0.2 5,-0.2 0.942 112.3 50.5 -61.0 -46.9 82.4 66.4 -55.6 102 109 A F H X S+ 0 0 54 -4,-2.6 4,-1.7 -5,-0.2 -2,-0.2 0.910 112.6 46.6 -56.6 -45.9 82.2 66.2 -59.4 103 110 A Q H X S+ 0 0 13 -4,-2.4 4,-2.2 2,-0.2 -1,-0.2 0.888 110.9 50.5 -65.8 -41.2 84.3 69.3 -59.8 104 111 A L H X S+ 0 0 0 -4,-2.5 4,-2.6 1,-0.2 -1,-0.2 0.883 108.4 53.4 -66.1 -36.0 86.9 68.2 -57.2 105 112 A L H X S+ 0 0 0 -4,-2.4 4,-3.3 2,-0.2 -1,-0.2 0.887 107.5 51.7 -64.5 -37.1 87.2 64.8 -59.0 106 113 A Q H X S+ 0 0 58 -4,-1.7 4,-2.3 2,-0.2 -2,-0.2 0.931 109.9 49.2 -64.4 -43.3 87.8 66.7 -62.3 107 114 A G H X S+ 0 0 0 -4,-2.2 4,-2.7 2,-0.2 -2,-0.2 0.913 114.9 44.1 -61.6 -43.4 90.6 68.7 -60.6 108 115 A L H X S+ 0 0 1 -4,-2.6 4,-3.2 2,-0.2 5,-0.3 0.933 109.6 54.5 -69.0 -42.9 92.1 65.5 -59.2 109 116 A A H X S+ 0 0 25 -4,-3.3 4,-1.6 1,-0.2 -2,-0.2 0.919 112.3 48.0 -56.6 -38.5 91.7 63.6 -62.5 110 117 A F H X S+ 0 0 48 -4,-2.3 4,-0.9 -5,-0.2 -2,-0.2 0.967 114.7 41.0 -68.0 -52.7 93.7 66.6 -64.0 111 118 A C H ><>S+ 0 0 0 -4,-2.7 5,-3.0 1,-0.2 3,-0.7 0.917 114.6 53.5 -65.0 -36.8 96.5 66.8 -61.5 112 119 A H H ><5S+ 0 0 30 -4,-3.2 3,-1.5 1,-0.3 -1,-0.2 0.843 104.1 54.4 -64.3 -34.3 96.8 63.0 -61.4 113 120 A S H 3<5S+ 0 0 88 -4,-1.6 -1,-0.3 -5,-0.3 -2,-0.2 0.704 109.8 49.4 -72.4 -16.2 97.2 62.7 -65.2 114 121 A H T <<5S- 0 0 103 -4,-0.9 -1,-0.3 -3,-0.7 -2,-0.2 0.179 122.3-110.7-103.7 15.5 100.1 65.2 -64.8 115 122 A R T < 5S+ 0 0 229 -3,-1.5 2,-0.5 1,-0.2 -3,-0.2 0.814 73.8 136.9 59.6 35.4 101.6 63.1 -62.0 116 123 A V < - 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