==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-MAY-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 13-JUL-11 3SW7 . COMPND 2 MOLECULE: CYCLIN-DEPENDENT KINASE 2; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR Y.N.KANG,J.A.STUCKEY . 278 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14131.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 175 62.9 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 . 41 14.7 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 . 17 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 11.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 74 26.6 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 1 3 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 60 0, 0.0 3,-1.7 0, 0.0 63,-0.0 0.000 360.0 360.0 360.0 -10.5 26.7 20.2 -14.0 2 2 A E T 3 + 0 0 160 1,-0.3 22,-0.0 3,-0.1 0, 0.0 0.800 360.0 59.3 -60.4 -28.5 26.7 24.1 -14.3 3 3 A N T 3 S+ 0 0 50 20,-0.1 21,-3.2 21,-0.1 22,-0.5 0.430 97.8 72.6 -79.5 -4.3 24.0 23.6 -17.0 4 4 A F E < -A 23 0A 28 -3,-1.7 2,-0.5 19,-0.2 19,-0.2 -0.950 60.3-163.9-120.7 135.9 21.6 21.7 -14.6 5 5 A Q E -A 22 0A 109 17,-2.1 17,-2.5 -2,-0.4 -3,-0.1 -0.980 24.0-128.9-117.3 114.0 19.6 23.3 -11.8 6 6 A K E +A 21 0A 115 -2,-0.5 15,-0.3 15,-0.2 3,-0.1 -0.363 25.7 178.5 -62.3 138.8 18.2 20.8 -9.2 7 7 A V E - 0 0 73 13,-3.2 2,-0.3 1,-0.4 14,-0.2 0.788 61.1 -36.1-105.4 -54.1 14.5 21.1 -8.6 8 8 A E E -A 20 0A 114 12,-1.3 12,-3.5 0, 0.0 -1,-0.4 -0.976 61.2 -90.3-166.2 160.2 13.9 18.3 -6.1 9 9 A K E +A 19 0A 113 -2,-0.3 10,-0.3 10,-0.3 3,-0.1 -0.623 35.8 172.4 -76.6 133.0 14.9 14.7 -5.1 10 10 A I E + 0 0 78 8,-2.5 2,-0.3 -2,-0.3 9,-0.2 0.530 59.8 0.5-117.7 -12.7 12.7 12.1 -6.8 11 11 A G E -A 18 0A 25 7,-1.8 7,-3.0 2,-0.0 -1,-0.3 -0.989 41.1-150.5-172.5 161.4 14.5 8.8 -5.8 12 12 A E E +A 17 0A 142 -2,-0.3 5,-0.2 5,-0.3 2,-0.0 -0.796 31.9 173.8-143.0 90.2 17.4 7.0 -4.0 13 13 A G - 0 0 44 3,-1.9 133,-0.0 -2,-0.3 -2,-0.0 -0.045 48.2 -89.7 -85.3-170.0 18.4 3.8 -5.7 14 14 A T S S+ 0 0 100 1,-0.1 3,-0.1 131,-0.0 132,-0.0 0.928 125.3 39.1 -69.6 -47.1 21.2 1.3 -5.1 15 15 A Y S S- 0 0 48 1,-0.1 21,-0.5 20,-0.1 2,-0.3 0.840 127.1 -49.7 -73.8 -39.3 23.7 3.1 -7.5 16 16 A G E - B 0 35A 18 19,-0.2 -3,-1.9 2,-0.0 2,-0.3 -0.913 63.3 -58.4-171.0-163.0 22.8 6.7 -6.6 17 17 A V E -AB 12 34A 22 17,-1.2 17,-2.6 -2,-0.3 2,-0.4 -0.835 37.2-147.4-107.6 141.1 20.3 9.5 -6.1 18 18 A V E -AB 11 33A 28 -7,-3.0 -8,-2.5 -2,-0.3 -7,-1.8 -0.944 16.7-174.7-112.4 130.4 17.8 10.8 -8.7 19 19 A Y E -AB 9 32A 38 13,-2.5 13,-3.3 -2,-0.4 2,-0.4 -0.934 29.0-124.4-121.4 148.6 16.8 14.4 -8.9 20 20 A K E +AB 8 31A 42 -12,-3.5 -13,-3.2 -2,-0.3 -12,-1.3 -0.762 49.1 168.3 -80.5 132.8 14.2 16.3 -11.0 21 21 A A E -AB 6 30A 0 9,-2.7 9,-2.8 -2,-0.4 2,-0.4 -0.955 34.2-121.2-144.8 166.9 16.3 19.1 -12.6 22 22 A R E -AB 5 29A 105 -17,-2.5 -17,-2.1 -2,-0.3 2,-0.7 -0.941 18.0-136.2-113.7 133.3 16.2 21.8 -15.4 23 23 A N E > -A 4 0A 23 5,-3.4 4,-2.8 -2,-0.4 3,-0.5 -0.797 12.9-159.0 -85.3 114.3 18.6 21.9 -18.3 24 24 A K T 4 S+ 0 0 127 -21,-3.2 -1,-0.1 -2,-0.7 -20,-0.1 0.740 87.1 55.4 -67.0 -27.3 19.6 25.6 -18.6 25 25 A L T 4 S+ 0 0 132 -22,-0.5 -1,-0.2 1,-0.1 -21,-0.1 0.760 126.4 17.0 -79.1 -28.1 20.7 25.3 -22.3 26 26 A T T 4 S- 0 0 95 -3,-0.5 -2,-0.2 2,-0.1 -1,-0.1 0.605 94.8-123.8-117.4 -20.2 17.4 23.8 -23.6 27 27 A G < + 0 0 39 -4,-2.8 -3,-0.2 1,-0.3 2,-0.1 0.388 61.7 149.2 85.3 2.3 14.9 24.7 -20.8 28 28 A E - 0 0 79 -5,-0.3 -5,-3.4 -6,-0.1 2,-0.4 -0.337 47.2-132.7 -70.2 146.6 14.1 20.9 -20.6 29 29 A V E +B 22 0A 41 -7,-0.2 47,-0.8 -3,-0.1 2,-0.3 -0.867 37.4 171.7 -99.4 129.2 13.1 19.2 -17.3 30 30 A V E -BC 21 75A 0 -9,-2.8 -9,-2.7 -2,-0.4 2,-0.6 -0.857 39.4-115.3-134.0 166.6 15.1 15.9 -16.8 31 31 A A E -BC 20 74A 11 43,-2.6 43,-3.1 -2,-0.3 2,-0.6 -0.953 34.9-159.8-106.1 116.9 15.7 13.2 -14.2 32 32 A L E -BC 19 73A 5 -13,-3.3 -13,-2.5 -2,-0.6 2,-0.5 -0.912 4.6-162.3-107.6 118.2 19.3 13.5 -13.2 33 33 A K E -BC 18 72A 14 39,-2.8 39,-2.7 -2,-0.6 2,-0.5 -0.866 5.2-159.4-101.1 121.7 21.0 10.4 -11.6 34 34 A K E -BC 17 71A 53 -17,-2.6 -17,-1.2 -2,-0.5 2,-0.5 -0.912 4.7-168.5-104.2 123.4 24.3 11.0 -9.7 35 35 A I E -BC 16 70A 30 35,-3.1 35,-2.3 -2,-0.5 2,-0.5 -0.964 17.6-137.9-110.9 123.8 26.6 8.1 -9.2 36 36 A R E C 0 69A 80 -21,-0.5 33,-0.2 -2,-0.5 32,-0.1 -0.725 360.0 360.0 -82.9 125.2 29.5 8.7 -6.7 37 37 A L 0 0 97 31,-1.9 32,-0.1 -2,-0.5 -1,-0.1 0.140 360.0 360.0-107.4 360.0 32.7 7.1 -8.0 38 ! 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 39 45 A P > 0 0 101 0, 0.0 4,-1.3 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 97.0 35.6 2.2 -14.2 40 46 A S H > + 0 0 107 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.838 360.0 58.0 -66.3 -37.1 36.3 2.8 -18.0 41 47 A T H > S+ 0 0 105 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.828 105.0 53.2 -63.6 -32.2 34.3 -0.3 -19.0 42 48 A A H > S+ 0 0 22 -3,-0.3 4,-2.6 2,-0.2 5,-0.2 0.917 105.4 51.5 -68.5 -45.5 31.2 1.1 -17.2 43 49 A I H X S+ 0 0 34 -4,-1.3 4,-1.8 1,-0.2 -2,-0.2 0.871 113.8 46.1 -59.9 -39.6 31.4 4.5 -19.1 44 50 A R H X S+ 0 0 58 -4,-1.7 4,-1.4 2,-0.2 -2,-0.2 0.930 113.9 46.0 -70.5 -48.1 31.5 2.6 -22.4 45 51 A E H X S+ 0 0 94 -4,-2.2 4,-0.9 2,-0.2 -2,-0.2 0.875 114.9 47.9 -62.2 -39.9 28.6 0.1 -21.6 46 52 A I H X S+ 0 0 14 -4,-2.6 4,-0.5 1,-0.2 3,-0.5 0.881 109.1 54.2 -70.0 -37.3 26.4 3.0 -20.2 47 53 A S H >< S+ 0 0 52 -4,-1.8 3,-0.7 1,-0.2 4,-0.3 0.788 103.0 57.1 -65.5 -29.8 27.2 5.1 -23.4 48 54 A L H >< S+ 0 0 108 -4,-1.4 3,-1.2 1,-0.2 4,-0.4 0.816 96.9 63.2 -70.6 -27.5 25.9 2.1 -25.4 49 55 A L H >< S+ 0 0 26 -4,-0.9 3,-0.9 -3,-0.5 11,-0.3 0.725 86.9 72.6 -69.6 -19.0 22.6 2.4 -23.5 50 56 A K T << S+ 0 0 75 -3,-0.7 -1,-0.2 -4,-0.5 -2,-0.2 0.795 96.8 49.9 -63.1 -29.5 22.2 5.9 -25.1 51 57 A E T < S+ 0 0 141 -3,-1.2 2,-1.8 -4,-0.3 -1,-0.2 0.582 84.1 97.3 -83.1 -15.6 21.4 4.2 -28.5 52 58 A L < + 0 0 19 -3,-0.9 2,-0.4 -4,-0.4 8,-0.2 -0.580 56.2 165.9 -80.2 77.5 18.8 1.8 -26.9 53 59 A N + 0 0 77 -2,-1.8 5,-0.1 6,-0.1 6,-0.0 -0.852 4.6 143.5-104.9 127.4 15.7 3.9 -27.9 54 60 A H > - 0 0 43 3,-0.4 3,-2.0 -2,-0.4 54,-0.0 -0.960 57.6-110.9-154.4 151.6 12.1 2.5 -27.7 55 61 A P T 3 S+ 0 0 92 0, 0.0 4,-0.1 0, 0.0 80,-0.1 0.720 119.3 48.6 -59.8 -21.7 8.6 4.0 -26.7 56 62 A N T 3 S+ 0 0 7 80,-0.1 81,-2.7 48,-0.1 2,-0.4 0.123 98.2 81.6-108.1 22.5 8.6 1.8 -23.6 57 63 A I B < S-e 137 0B 8 -3,-2.0 -3,-0.4 79,-0.3 2,-0.3 -0.994 85.4-118.2-126.4 126.3 12.1 2.7 -22.4 58 64 A V - 0 0 9 79,-2.9 81,-0.2 -2,-0.4 2,-0.2 -0.476 43.8-110.2 -60.9 121.9 12.9 6.0 -20.5 59 65 A K - 0 0 88 -2,-0.3 16,-2.4 -4,-0.1 2,-0.9 -0.423 17.8-144.5 -63.9 127.9 15.3 7.8 -22.9 60 66 A L E -D 74 0A 13 -11,-0.3 14,-0.2 14,-0.2 3,-0.1 -0.863 22.9-179.5 -90.9 98.4 18.9 8.1 -21.6 61 67 A L E - 0 0 38 12,-2.2 2,-0.3 -2,-0.9 13,-0.2 0.851 56.6 -4.4 -72.5 -42.8 19.7 11.6 -23.0 62 68 A D E -D 73 0A 75 11,-1.5 11,-3.1 2,-0.0 2,-0.4 -0.992 45.9-148.2-157.0 157.6 23.3 11.9 -21.8 63 69 A V E -D 72 0A 22 -2,-0.3 2,-0.5 9,-0.2 9,-0.2 -0.998 22.6-172.4-127.5 113.4 26.1 10.4 -19.8 64 70 A I E -D 71 0A 50 7,-2.7 7,-2.5 -2,-0.4 2,-0.7 -0.961 6.4-169.5-117.5 114.5 28.5 13.0 -18.2 65 71 A H E +D 70 0A 105 -2,-0.5 2,-0.3 5,-0.2 5,-0.2 -0.910 31.2 136.4-105.9 108.0 31.7 11.8 -16.5 66 72 A T E > +D 69 0A 57 3,-1.9 3,-0.8 -2,-0.7 -2,-0.1 -0.982 56.4 4.4-155.8 144.3 33.2 14.6 -14.5 67 73 A E T 3 S- 0 0 165 -2,-0.3 -1,-0.1 1,-0.2 3,-0.1 0.886 125.6 -53.7 46.6 58.1 34.9 15.3 -11.1 68 74 A N T 3 S+ 0 0 71 1,-0.2 -31,-1.9 -32,-0.1 2,-0.3 0.761 119.7 102.6 51.1 36.1 34.9 11.6 -9.9 69 75 A K E < -CD 36 66A 69 -3,-0.8 -3,-1.9 -33,-0.2 2,-0.5 -0.980 60.6-147.0-141.4 148.9 31.1 11.4 -10.5 70 76 A L E -CD 35 65A 7 -35,-2.3 -35,-3.1 -2,-0.3 2,-0.5 -0.993 15.9-165.4-120.3 123.6 29.0 9.9 -13.3 71 77 A Y E -CD 34 64A 23 -7,-2.5 -7,-2.7 -2,-0.5 2,-0.5 -0.955 5.1-161.6-110.2 129.7 25.7 11.6 -14.1 72 78 A L E -CD 33 63A 3 -39,-2.7 -39,-2.8 -2,-0.5 2,-0.6 -0.952 8.6-154.7-109.1 124.9 23.0 10.0 -16.2 73 79 A V E -CD 32 62A 3 -11,-3.1 -12,-2.2 -2,-0.5 -11,-1.5 -0.913 18.5-179.8-103.2 114.4 20.5 12.4 -17.7 74 80 A F E -CD 31 60A 18 -43,-3.1 -43,-2.6 -2,-0.6 -14,-0.2 -0.785 35.8 -99.5-107.5 157.1 17.1 10.8 -18.4 75 81 A E E -C 30 0A 47 -16,-2.4 2,-0.4 -2,-0.3 -45,-0.2 -0.378 48.6-113.8 -63.2 151.2 13.9 12.2 -19.9 76 82 A F - 0 0 37 -47,-0.8 2,-0.3 -46,-0.1 -47,-0.1 -0.779 28.7-168.8 -96.3 136.9 11.5 13.1 -17.1 77 83 A L - 0 0 16 -2,-0.4 53,-0.1 1,-0.1 52,-0.0 -0.893 26.5-125.6-118.3 149.6 8.1 11.3 -16.5 78 84 A H S S+ 0 0 101 -2,-0.3 2,-0.3 51,-0.3 52,-0.2 0.761 80.6 10.2 -75.2 -19.3 5.6 12.7 -14.1 79 85 A Q E -F 129 0B 9 50,-1.4 50,-2.8 201,-0.1 2,-0.2 -0.993 61.8-129.1-150.3 158.1 5.0 9.7 -11.9 80 86 A D E > -F 128 0B 39 -2,-0.3 4,-1.6 48,-0.2 48,-0.3 -0.566 33.2-113.4 -99.2 167.0 6.3 6.2 -11.0 81 87 A L H > S+ 0 0 0 46,-2.7 4,-3.0 43,-1.1 5,-0.2 0.843 114.6 63.3 -66.8 -30.2 4.1 3.1 -10.9 82 88 A K H > S+ 0 0 58 42,-1.0 4,-2.3 45,-0.3 -1,-0.2 0.929 105.0 44.5 -59.8 -48.0 4.6 2.9 -7.1 83 89 A K H > S+ 0 0 102 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.884 115.0 49.8 -64.0 -38.6 2.9 6.3 -6.5 84 90 A F H X S+ 0 0 6 -4,-1.6 4,-1.5 2,-0.2 -2,-0.2 0.893 110.4 48.5 -68.1 -42.5 0.1 5.3 -8.9 85 91 A M H < S+ 0 0 18 -4,-3.0 -2,-0.2 2,-0.2 -1,-0.2 0.897 114.0 47.3 -63.2 -41.0 -0.5 1.9 -7.2 86 92 A D H >< S+ 0 0 95 -4,-2.3 3,-1.5 1,-0.2 -2,-0.2 0.926 111.9 49.7 -65.7 -43.3 -0.6 3.7 -3.8 87 93 A A H 3< S+ 0 0 75 -4,-2.6 3,-0.3 1,-0.3 -1,-0.2 0.772 115.3 45.1 -62.2 -31.1 -3.0 6.4 -5.2 88 94 A S T 3X S+ 0 0 14 -4,-1.5 4,-3.4 1,-0.2 3,-0.3 0.211 79.9 110.2 -96.7 9.3 -5.2 3.5 -6.6 89 95 A A T <4 S+ 0 0 53 -3,-1.5 -1,-0.2 1,-0.2 -2,-0.1 0.770 78.6 47.8 -58.8 -32.0 -5.1 1.4 -3.3 90 96 A L T 4 S+ 0 0 174 -3,-0.3 -1,-0.2 -4,-0.2 -2,-0.1 0.828 128.9 20.2 -78.6 -34.5 -8.8 2.0 -2.4 91 97 A T T 4 S- 0 0 110 -3,-0.3 -2,-0.2 -4,-0.1 -1,-0.1 0.680 102.2-126.0-106.0 -30.8 -10.2 1.2 -5.9 92 98 A G < - 0 0 9 -4,-3.4 87,-0.1 -7,-0.2 -3,-0.1 0.067 35.7 -72.7 90.5 155.2 -7.6 -0.8 -7.7 93 99 A I - 0 0 11 85,-0.6 5,-0.1 1,-0.1 -8,-0.0 -0.708 63.9-100.6 -76.3 130.3 -6.0 -0.1 -11.1 94 100 A P >> - 0 0 80 0, 0.0 4,-2.1 0, 0.0 3,-0.8 -0.306 28.2-122.0 -55.2 139.9 -8.7 -0.9 -13.7 95 101 A L H 3> S+ 0 0 82 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.877 111.6 56.1 -52.6 -43.3 -8.0 -4.3 -15.3 96 102 A P H 3> S+ 0 0 68 0, 0.0 4,-2.0 0, 0.0 176,-0.4 0.874 110.1 46.7 -60.8 -31.6 -7.8 -2.7 -18.9 97 103 A L H <> S+ 0 0 4 -3,-0.8 4,-2.7 2,-0.2 -2,-0.2 0.900 110.6 51.2 -74.0 -41.6 -5.1 -0.4 -17.6 98 104 A I H X S+ 0 0 7 -4,-2.1 4,-2.7 2,-0.2 5,-0.2 0.936 112.7 47.2 -57.4 -47.7 -3.2 -3.2 -15.8 99 105 A K H X S+ 0 0 9 -4,-2.7 4,-2.6 2,-0.2 -2,-0.2 0.911 112.1 49.8 -62.0 -43.2 -3.3 -5.2 -19.1 100 106 A S H X S+ 0 0 4 -4,-2.0 4,-2.4 -5,-0.2 -2,-0.2 0.922 113.1 46.1 -59.4 -48.5 -2.1 -2.2 -21.2 101 107 A Y H X S+ 0 0 0 -4,-2.7 4,-2.5 2,-0.2 -2,-0.2 0.923 113.4 48.5 -63.2 -45.3 0.8 -1.5 -18.8 102 108 A L H X S+ 0 0 0 -4,-2.7 4,-2.3 -5,-0.2 -2,-0.2 0.933 112.5 49.2 -60.6 -46.2 1.8 -5.2 -18.7 103 109 A F H X S+ 0 0 53 -4,-2.6 4,-1.8 1,-0.2 -2,-0.2 0.904 113.0 46.8 -57.3 -46.3 1.7 -5.4 -22.6 104 110 A Q H X S+ 0 0 14 -4,-2.4 4,-2.1 2,-0.2 -1,-0.2 0.887 111.6 50.7 -65.7 -40.9 3.8 -2.2 -23.0 105 111 A L H X S+ 0 0 0 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.876 109.0 51.5 -67.7 -33.8 6.4 -3.4 -20.4 106 112 A L H X S+ 0 0 0 -4,-2.3 4,-3.0 2,-0.2 -1,-0.2 0.885 107.8 53.1 -68.7 -35.5 6.7 -6.7 -22.3 107 113 A Q H X S+ 0 0 64 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.941 110.0 47.6 -61.6 -45.8 7.2 -4.8 -25.5 108 114 A G H X S+ 0 0 0 -4,-2.1 4,-2.6 2,-0.2 -2,-0.2 0.902 114.4 46.1 -61.1 -42.3 10.1 -2.8 -23.8 109 115 A L H X S+ 0 0 0 -4,-2.4 4,-3.2 2,-0.2 5,-0.3 0.911 109.8 53.2 -68.1 -42.9 11.6 -6.0 -22.4 110 116 A A H X S+ 0 0 23 -4,-3.0 4,-1.8 2,-0.2 -2,-0.2 0.920 112.9 47.4 -59.6 -36.7 11.3 -7.9 -25.8 111 117 A F H X S+ 0 0 51 -4,-2.3 4,-0.8 -5,-0.2 3,-0.2 0.980 116.4 39.5 -67.1 -59.0 13.2 -4.9 -27.3 112 118 A C H ><>S+ 0 0 0 -4,-2.6 5,-2.4 1,-0.2 3,-1.0 0.905 116.1 52.9 -56.5 -44.9 16.0 -4.7 -24.7 113 119 A H H ><5S+ 0 0 20 -4,-3.2 3,-1.6 1,-0.3 -1,-0.2 0.847 102.8 57.5 -62.4 -34.1 16.3 -8.5 -24.5 114 120 A S H 3<5S+ 0 0 81 -4,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.711 108.9 47.3 -66.6 -20.5 16.6 -8.7 -28.4 115 121 A H T <<5S- 0 0 105 -3,-1.0 -1,-0.3 -4,-0.8 -2,-0.2 0.229 121.7-111.4-101.6 11.4 19.7 -6.4 -28.0 116 122 A R T < 5S+ 0 0 176 -3,-1.6 2,-0.5 1,-0.2 -3,-0.2 0.824 73.3 139.4 58.8 37.9 21.0 -8.6 -25.1 117 123 A V < - 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