==== 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 3SW4 . COMPND 2 MOLECULE: CYCLIN-DEPENDENT KINASE 2; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR Y.N.KANG,J.A.STUCKEY . 279 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14119.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 175 62.7 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 . 37 13.3 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 . 16 5.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 77 27.6 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 2 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 2 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 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 46 0, 0.0 3,-2.1 0, 0.0 61,-0.0 0.000 360.0 360.0 360.0 -15.0 26.7 20.3 -13.9 2 2 A E T 3 + 0 0 147 1,-0.3 22,-0.0 3,-0.0 0, 0.0 0.677 360.0 65.2 -64.1 -16.3 26.6 24.1 -13.8 3 3 A N T 3 S+ 0 0 61 20,-0.1 21,-3.3 21,-0.1 22,-0.4 0.445 94.8 73.8 -82.9 -4.0 24.0 23.8 -16.7 4 4 A F E < -A 23 0A 26 -3,-2.1 2,-0.5 19,-0.2 19,-0.2 -0.947 60.7-161.6-120.9 136.4 21.5 22.0 -14.3 5 5 A Q E -A 22 0A 108 17,-2.1 17,-2.5 -2,-0.4 2,-0.1 -0.969 23.9-130.4-111.7 117.4 19.3 23.4 -11.5 6 6 A K E +A 21 0A 110 -2,-0.5 15,-0.2 15,-0.2 3,-0.1 -0.462 26.4 177.1 -67.9 136.0 18.0 20.8 -9.0 7 7 A V E - 0 0 75 13,-3.0 2,-0.3 1,-0.4 14,-0.2 0.776 61.9 -28.1-103.6 -55.2 14.2 21.2 -8.5 8 8 A E E -A 20 0A 118 12,-1.3 12,-3.2 0, 0.0 2,-0.4 -0.984 61.5 -98.1-161.7 157.3 13.6 18.2 -6.1 9 9 A K E +A 19 0A 108 -2,-0.3 10,-0.3 10,-0.2 3,-0.1 -0.699 35.8 172.0 -79.6 126.4 14.8 14.8 -5.0 10 10 A I E + 0 0 77 8,-2.5 2,-0.3 -2,-0.4 9,-0.2 0.471 58.7 5.0-116.0 -4.5 12.8 12.1 -6.7 11 11 A G E -A 18 0A 24 7,-1.6 7,-2.8 2,-0.0 -1,-0.3 -0.981 41.8-163.0-173.5 160.9 14.7 8.9 -5.8 12 12 A E E +A 17 0A 151 -2,-0.3 5,-0.2 5,-0.3 2,-0.1 -0.883 33.3 141.1-154.8 115.0 17.6 7.2 -3.9 13 13 A G - 0 0 49 3,-1.7 -2,-0.0 -2,-0.3 4,-0.0 -0.406 62.7 -54.6-131.7-151.7 18.8 3.7 -4.8 14 14 A T S S+ 0 0 85 -2,-0.1 3,-0.1 1,-0.1 0, 0.0 0.929 129.7 36.0 -64.8 -51.5 21.9 1.5 -5.2 15 15 A Y S S- 0 0 48 1,-0.2 2,-0.3 20,-0.1 -1,-0.1 0.967 121.6 -78.8 -70.7 -55.6 23.9 3.7 -7.6 16 16 A G - 0 0 17 19,-0.2 -3,-1.7 0, 0.0 2,-0.2 -0.951 60.1 -30.7-180.0-161.9 22.8 7.2 -6.2 17 17 A V E -A 12 0A 42 17,-0.5 17,-2.2 -2,-0.3 2,-0.4 -0.555 43.6-150.9 -83.5 142.3 20.4 10.1 -5.8 18 18 A V E -AB 11 33A 26 -7,-2.8 -8,-2.5 15,-0.2 -7,-1.6 -0.968 16.2-171.6-115.1 130.4 17.9 11.0 -8.6 19 19 A Y E -AB 9 32A 49 13,-2.6 13,-3.2 -2,-0.4 2,-0.4 -0.958 29.0-127.6-121.1 146.0 16.7 14.6 -9.0 20 20 A K E +AB 8 31A 45 -12,-3.2 -13,-3.0 -2,-0.4 -12,-1.3 -0.752 49.9 172.1 -78.9 129.2 14.1 16.4 -11.0 21 21 A A E -AB 6 30A 0 9,-2.7 9,-2.8 -2,-0.4 2,-0.4 -0.957 32.8-126.0-142.6 161.5 16.3 19.1 -12.6 22 22 A R E -AB 5 29A 119 -17,-2.5 -17,-2.1 -2,-0.3 2,-0.7 -0.943 20.1-131.2-112.7 132.7 16.1 21.9 -15.2 23 23 A N E > -A 4 0A 23 5,-3.5 4,-2.9 -2,-0.4 5,-0.2 -0.736 17.9-152.9 -80.2 110.5 18.6 22.3 -18.1 24 24 A K T 4 S+ 0 0 119 -21,-3.3 -1,-0.2 -2,-0.7 -20,-0.1 0.662 89.6 44.5 -61.5 -22.0 19.6 26.0 -17.8 25 25 A L T 4 S+ 0 0 138 -22,-0.4 -1,-0.2 3,-0.1 -21,-0.1 0.902 126.1 25.2 -89.4 -49.6 20.4 26.2 -21.6 26 26 A T T 4 S- 0 0 97 2,-0.1 -2,-0.2 0, 0.0 3,-0.1 0.733 95.1-127.0 -87.1 -27.5 17.5 24.4 -23.2 27 27 A G < + 0 0 39 -4,-2.9 -3,-0.1 1,-0.3 2,-0.1 0.418 57.7 153.1 88.3 3.4 14.8 24.9 -20.5 28 28 A E - 0 0 87 -5,-0.2 -5,-3.5 -6,-0.1 2,-0.4 -0.350 43.1-138.0 -66.7 138.4 14.3 21.1 -20.5 29 29 A V E +B 22 0A 49 -7,-0.2 45,-0.7 -3,-0.1 2,-0.3 -0.889 36.7 167.8 -98.5 129.3 13.1 19.3 -17.3 30 30 A V E -BC 21 73A 0 -9,-2.8 -9,-2.7 -2,-0.4 2,-0.6 -0.868 42.3-110.7-135.5 169.8 15.0 16.1 -16.8 31 31 A A E -BC 20 72A 12 41,-2.7 41,-3.2 -2,-0.3 2,-0.6 -0.951 36.5-160.8-106.1 116.6 15.7 13.3 -14.3 32 32 A L E -BC 19 71A 8 -13,-3.2 -13,-2.6 -2,-0.6 2,-0.5 -0.895 4.8-164.8-106.3 118.7 19.4 13.6 -13.2 33 33 A K E -BC 18 70A 7 37,-2.9 37,-2.8 -2,-0.6 2,-0.6 -0.916 5.5-156.7-107.1 122.9 21.1 10.6 -11.6 34 34 A K E C 0 69A 88 -17,-2.2 -17,-0.5 -2,-0.5 35,-0.2 -0.900 360.0 360.0 -98.2 116.9 24.4 11.1 -9.8 35 35 A I 0 0 60 33,-2.9 33,-0.5 -2,-0.6 -19,-0.2 -0.608 360.0 360.0 -83.9 360.0 26.4 7.9 -9.6 36 ! 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 37 45 A P > 0 0 137 0, 0.0 4,-1.2 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 130.3 35.9 2.6 -14.4 38 46 A S H > + 0 0 77 2,-0.2 4,-1.9 1,-0.2 5,-0.1 0.816 360.0 57.6 -69.8 -35.7 36.5 2.9 -18.2 39 47 A T H > S+ 0 0 87 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.854 105.3 53.4 -65.2 -32.5 34.4 -0.3 -19.0 40 48 A A H > S+ 0 0 3 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.893 106.1 51.4 -68.4 -39.1 31.5 1.5 -17.2 41 49 A I H X S+ 0 0 47 -4,-1.2 4,-2.0 2,-0.2 -2,-0.2 0.926 113.5 44.9 -64.1 -43.0 31.9 4.7 -19.5 42 50 A R H X S+ 0 0 158 -4,-1.9 4,-1.2 2,-0.2 -2,-0.2 0.905 114.5 47.4 -68.3 -43.8 31.8 2.5 -22.7 43 51 A E H X S+ 0 0 37 -4,-2.2 4,-1.2 2,-0.2 -2,-0.2 0.879 113.7 47.1 -66.8 -40.6 28.8 0.3 -21.6 44 52 A I H X S+ 0 0 0 -4,-2.3 4,-1.0 1,-0.2 3,-0.2 0.898 108.7 55.9 -69.3 -38.6 26.7 3.3 -20.4 45 53 A S H < S+ 0 0 41 -4,-2.0 4,-0.3 -5,-0.2 -1,-0.2 0.797 105.6 51.8 -63.3 -29.4 27.5 5.1 -23.8 46 54 A L H >< S+ 0 0 111 -4,-1.2 3,-1.2 1,-0.2 -1,-0.2 0.826 102.3 59.4 -77.6 -28.3 26.1 2.1 -25.7 47 55 A L H >< S+ 0 0 18 -4,-1.2 3,-1.5 -3,-0.2 11,-0.3 0.772 91.2 70.6 -68.3 -24.6 22.9 2.3 -23.6 48 56 A K T 3< S+ 0 0 65 -4,-1.0 -1,-0.2 1,-0.3 -2,-0.2 0.765 98.7 49.0 -59.5 -28.3 22.4 5.9 -25.0 49 57 A E T < S+ 0 0 143 -3,-1.2 2,-1.5 -4,-0.3 -1,-0.3 0.450 83.7 98.8 -90.4 -6.1 21.6 4.3 -28.4 50 58 A L < + 0 0 20 -3,-1.5 2,-0.4 -4,-0.2 8,-0.2 -0.638 56.3 167.6 -87.5 77.5 19.1 1.8 -26.9 51 59 A N + 0 0 81 -2,-1.5 5,-0.1 6,-0.1 6,-0.0 -0.841 6.2 144.7-104.3 126.4 15.9 3.8 -27.8 52 60 A H > - 0 0 44 -2,-0.4 3,-2.0 3,-0.4 54,-0.0 -0.972 56.7-110.7-153.1 152.8 12.3 2.4 -27.6 53 61 A P T 3 S+ 0 0 90 0, 0.0 4,-0.1 0, 0.0 53,-0.1 0.710 119.3 47.2 -59.5 -24.3 8.8 3.9 -26.7 54 62 A N T 3 S+ 0 0 7 80,-0.1 81,-2.7 48,-0.1 2,-0.4 0.153 98.5 81.7-107.8 22.8 8.7 1.8 -23.5 55 63 A I B < S-e 135 0B 13 -3,-2.0 -3,-0.4 79,-0.3 2,-0.2 -0.989 86.5-116.0-126.4 127.6 12.3 2.7 -22.4 56 64 A V - 0 0 10 79,-2.9 2,-0.2 -2,-0.4 81,-0.2 -0.470 43.1-111.7 -61.7 123.8 13.1 5.9 -20.5 57 65 A K - 0 0 57 -2,-0.2 16,-2.3 -4,-0.1 2,-0.9 -0.450 16.5-144.1 -64.9 129.2 15.4 7.8 -22.9 58 66 A L E -D 72 0A 10 -11,-0.3 14,-0.2 14,-0.2 3,-0.1 -0.863 23.7-179.8 -92.0 99.2 19.0 8.2 -21.6 59 67 A L E - 0 0 45 12,-2.0 2,-0.3 -2,-0.9 13,-0.2 0.873 56.1 -0.8 -73.1 -44.9 19.7 11.7 -23.1 60 68 A D E -D 71 0A 87 11,-1.6 11,-3.1 2,-0.0 2,-0.5 -0.996 47.4-148.1-154.3 151.2 23.3 12.3 -21.9 61 69 A V E -D 70 0A 23 -2,-0.3 2,-0.6 9,-0.2 9,-0.2 -0.991 23.2-162.9-117.7 116.0 26.2 10.8 -20.1 62 70 A I E +D 69 0A 36 7,-2.7 7,-2.3 -2,-0.5 2,-0.6 -0.954 13.6 178.3-113.4 115.9 28.3 13.4 -18.4 63 71 A H E +D 68 0A 101 -2,-0.6 2,-0.3 5,-0.2 5,-0.2 -0.903 27.5 142.8-117.6 88.5 31.8 12.5 -17.2 64 72 A T E > +D 67 0A 65 3,-1.1 3,-1.7 -2,-0.6 -2,-0.1 -0.967 63.6 7.7-130.5 145.1 33.2 15.7 -15.8 65 73 A E T 3 S- 0 0 170 -2,-0.3 -1,-0.1 1,-0.3 3,-0.1 0.826 127.0 -66.7 48.6 40.8 35.5 16.3 -12.7 66 74 A N T 3 S+ 0 0 153 1,-0.2 2,-0.3 -3,-0.1 -1,-0.3 0.757 112.4 112.9 50.9 38.6 35.9 12.4 -12.5 67 75 A K E < - D 0 64A 100 -3,-1.7 -3,-1.1 2,-0.0 2,-0.5 -0.919 61.0-130.3-130.0 153.4 32.2 11.9 -11.5 68 76 A L E + D 0 63A 18 -33,-0.5 -33,-2.9 -2,-0.3 2,-0.4 -0.944 21.8 178.2-117.0 127.8 29.3 10.3 -13.5 69 77 A Y E -CD 34 62A 30 -7,-2.3 -7,-2.7 -2,-0.5 2,-0.5 -0.979 14.1-154.9-122.5 134.9 25.8 11.8 -14.2 70 78 A L E -CD 33 61A 0 -37,-2.8 -37,-2.9 -2,-0.4 2,-0.6 -0.927 8.1-155.2-109.8 125.3 23.1 10.2 -16.2 71 79 A V E -CD 32 60A 3 -11,-3.1 -12,-2.0 -2,-0.5 -11,-1.6 -0.936 18.5-178.9-105.3 114.4 20.6 12.6 -17.8 72 80 A F E -CD 31 58A 14 -41,-3.2 -41,-2.7 -2,-0.6 -14,-0.2 -0.806 35.3 -99.3-109.3 154.0 17.2 10.9 -18.4 73 81 A E E -C 30 0A 48 -16,-2.3 2,-0.4 -2,-0.3 -43,-0.2 -0.365 48.3-115.5 -61.1 148.0 14.0 12.2 -20.0 74 82 A F - 0 0 38 -45,-0.7 2,-0.3 -44,-0.1 -45,-0.1 -0.804 28.2-168.0 -95.3 132.2 11.5 13.2 -17.2 75 83 A L - 0 0 17 -2,-0.4 53,-0.2 1,-0.1 3,-0.1 -0.839 26.9-123.1-113.8 152.3 8.2 11.3 -16.7 76 84 A H S S+ 0 0 99 51,-0.3 2,-0.3 -2,-0.3 52,-0.2 0.778 80.2 4.7 -76.9 -19.9 5.5 12.6 -14.4 77 85 A Q E -F 127 0B 12 50,-1.5 50,-2.9 204,-0.1 2,-0.2 -0.990 62.9-124.4-153.7 157.7 5.0 9.7 -11.9 78 86 A D E > -F 126 0B 40 -2,-0.3 4,-1.7 48,-0.2 48,-0.3 -0.605 32.1-113.5 -97.1 166.9 6.3 6.2 -11.0 79 87 A L H > S+ 0 0 0 46,-2.7 4,-3.1 43,-1.1 5,-0.2 0.832 113.9 62.7 -67.1 -31.3 4.1 3.1 -10.8 80 88 A K H > S+ 0 0 59 42,-0.9 4,-2.5 45,-0.3 -1,-0.2 0.939 105.7 44.0 -59.3 -50.4 4.7 2.9 -7.1 81 89 A K H > S+ 0 0 108 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.903 115.0 50.0 -62.0 -41.2 2.9 6.3 -6.5 82 90 A F H X S+ 0 0 5 -4,-1.7 4,-1.7 2,-0.2 -2,-0.2 0.904 110.5 48.8 -65.1 -42.3 0.1 5.3 -8.9 83 91 A M H < S+ 0 0 19 -4,-3.1 -2,-0.2 2,-0.2 -1,-0.2 0.920 113.4 47.7 -63.0 -40.2 -0.4 1.9 -7.2 84 92 A D H >< S+ 0 0 92 -4,-2.5 3,-1.3 1,-0.2 4,-0.2 0.919 112.5 48.5 -66.4 -42.4 -0.5 3.7 -3.8 85 93 A A H 3< S+ 0 0 79 -4,-2.7 3,-0.3 1,-0.2 -1,-0.2 0.773 116.0 44.7 -64.0 -31.1 -3.0 6.4 -5.2 86 94 A S T 3X S+ 0 0 15 -4,-1.7 4,-3.3 1,-0.2 -1,-0.2 0.181 81.6 107.0 -96.4 9.5 -5.2 3.5 -6.7 87 95 A A T <4 S+ 0 0 50 -3,-1.3 -1,-0.2 1,-0.2 -2,-0.1 0.776 78.1 49.1 -63.4 -31.8 -5.1 1.3 -3.5 88 96 A L T 4 S+ 0 0 171 -3,-0.3 -1,-0.2 -4,-0.2 -2,-0.1 0.866 129.1 19.8 -76.0 -36.8 -8.7 2.0 -2.5 89 97 A T T 4 S- 0 0 115 -4,-0.2 -2,-0.2 -3,-0.1 -1,-0.1 0.720 103.7-126.5-102.6 -31.9 -10.3 1.3 -5.9 90 98 A G < - 0 0 14 -4,-3.3 -3,-0.1 -7,-0.2 90,-0.1 0.107 32.7 -75.0 90.5 150.0 -7.7 -0.8 -7.7 91 99 A I - 0 0 12 88,-0.6 5,-0.1 1,-0.1 -8,-0.0 -0.687 61.8-101.9 -74.8 129.4 -6.1 -0.0 -11.1 92 100 A P >> - 0 0 81 0, 0.0 4,-2.1 0, 0.0 3,-1.0 -0.291 26.9-122.5 -56.1 139.2 -8.7 -0.9 -13.8 93 101 A L H 3> S+ 0 0 70 1,-0.3 4,-2.8 2,-0.2 5,-0.2 0.868 111.4 57.0 -52.7 -42.6 -7.9 -4.3 -15.4 94 102 A P H 3> S+ 0 0 68 0, 0.0 4,-2.0 0, 0.0 179,-0.4 0.861 109.8 46.5 -61.0 -29.9 -7.8 -2.8 -19.0 95 103 A L H <> S+ 0 0 6 -3,-1.0 4,-2.6 2,-0.2 -2,-0.2 0.892 110.9 50.8 -76.7 -40.1 -5.1 -0.4 -17.7 96 104 A I H X S+ 0 0 6 -4,-2.1 4,-2.8 2,-0.2 5,-0.2 0.938 112.3 48.4 -55.7 -50.2 -3.1 -3.2 -15.9 97 105 A K H X S+ 0 0 14 -4,-2.8 4,-2.6 1,-0.2 -2,-0.2 0.921 111.3 49.8 -59.5 -44.3 -3.3 -5.2 -19.2 98 106 A S H X S+ 0 0 4 -4,-2.0 4,-2.4 -5,-0.2 -1,-0.2 0.909 113.2 46.0 -61.1 -44.8 -2.1 -2.1 -21.2 99 107 A Y H X S+ 0 0 0 -4,-2.6 4,-2.5 2,-0.2 -2,-0.2 0.918 112.9 49.0 -67.9 -41.9 0.9 -1.5 -18.8 100 108 A L H X S+ 0 0 0 -4,-2.8 4,-2.4 2,-0.2 -2,-0.2 0.925 112.3 49.6 -61.7 -44.1 1.9 -5.2 -18.8 101 109 A F H X S+ 0 0 52 -4,-2.6 4,-2.0 1,-0.2 -2,-0.2 0.927 113.0 46.4 -60.0 -45.5 1.7 -5.3 -22.6 102 110 A Q H X S+ 0 0 13 -4,-2.4 4,-2.0 2,-0.2 -1,-0.2 0.895 111.5 50.3 -67.4 -40.9 3.9 -2.2 -22.9 103 111 A L H X S+ 0 0 0 -4,-2.5 4,-2.7 1,-0.2 -1,-0.2 0.905 109.5 51.8 -66.4 -36.3 6.5 -3.4 -20.4 104 112 A L H X S+ 0 0 0 -4,-2.4 4,-2.9 2,-0.2 -2,-0.2 0.887 107.9 52.4 -65.6 -36.2 6.7 -6.7 -22.2 105 113 A Q H X S+ 0 0 67 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.918 111.0 47.5 -61.8 -43.0 7.3 -4.7 -25.5 106 114 A G H X S+ 0 0 0 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.903 114.8 45.4 -60.5 -48.7 10.2 -2.8 -23.6 107 115 A L H X S+ 0 0 0 -4,-2.7 4,-3.1 2,-0.2 5,-0.3 0.917 110.1 53.7 -62.0 -47.9 11.7 -6.1 -22.3 108 116 A A H X S+ 0 0 24 -4,-2.9 4,-1.7 1,-0.2 -2,-0.2 0.916 111.9 47.0 -57.0 -41.7 11.4 -7.8 -25.7 109 117 A F H X S+ 0 0 47 -4,-2.2 4,-0.8 2,-0.2 -2,-0.2 0.956 115.9 41.5 -64.3 -56.3 13.3 -4.9 -27.3 110 118 A C H ><>S+ 0 0 0 -4,-2.4 5,-2.4 1,-0.2 3,-1.2 0.914 114.9 52.0 -58.6 -45.8 16.2 -4.7 -24.6 111 119 A H H ><5S+ 0 0 27 -4,-3.1 3,-1.6 1,-0.3 -1,-0.2 0.834 102.3 59.5 -62.5 -32.9 16.5 -8.5 -24.4 112 120 A S H 3<5S+ 0 0 72 -4,-1.7 -1,-0.3 1,-0.3 -2,-0.2 0.734 107.5 47.4 -64.8 -22.8 16.8 -8.7 -28.3 113 121 A H T <<5S- 0 0 83 -3,-1.2 -1,-0.3 -4,-0.8 -2,-0.2 0.158 121.7-111.1-101.8 13.2 19.9 -6.5 -27.8 114 122 A R T < 5S+ 0 0 193 -3,-1.6 2,-0.5 1,-0.2 -3,-0.2 0.790 73.6 139.7 59.0 34.8 21.2 -8.8 -25.0 115 123 A V < - 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