==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-MAY-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 10-DEC-10 3PY0 . COMPND 2 MOLECULE: CELL DIVISION PROTEIN KINASE 2; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR S.BETZI,R.ALAM,E.SCHONBRUNN . 294 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14858.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 181 61.6 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 . 39 13.3 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 . 21 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 37 12.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 73 24.8 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 1 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 1 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 86 0, 0.0 3,-2.2 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -13.1 -106.1 92.0 83.4 2 2 A E T 3 + 0 0 162 1,-0.3 22,-0.1 3,-0.1 0, 0.0 0.656 360.0 63.7 -59.5 -15.5 -106.5 95.7 84.4 3 3 A N T 3 S+ 0 0 111 21,-0.1 21,-1.5 20,-0.1 22,-0.6 0.673 107.0 45.9 -82.5 -16.6 -104.7 94.7 87.6 4 4 A F E < -A 23 0A 31 -3,-2.2 2,-0.5 19,-0.2 19,-0.2 -0.770 64.6-139.2-128.4 170.0 -101.5 93.8 85.7 5 5 A Q E -A 22 0A 75 17,-1.1 2,-1.8 -2,-0.2 17,-1.6 -0.987 26.3-135.1-126.5 114.3 -99.1 94.8 82.9 6 6 A K E - 0 0 147 -2,-0.5 15,-0.2 15,-0.2 3,-0.2 -0.502 22.9-178.0 -76.4 84.1 -97.9 91.9 80.7 7 7 A V E - 0 0 61 -2,-1.8 2,-0.3 13,-0.4 -1,-0.2 0.875 67.3 -36.0 -45.5 -47.6 -94.2 92.5 80.6 8 8 A E E -A 20 0A 114 12,-1.2 12,-3.2 -3,-0.1 2,-0.2 -0.910 61.7 -99.0-175.8 149.8 -93.8 89.5 78.2 9 9 A K E -A 19 0A 118 -2,-0.3 10,-0.3 10,-0.2 3,-0.1 -0.564 32.5-173.6 -74.4 142.7 -95.2 86.1 77.6 10 10 A I E - 0 0 63 8,-2.8 2,-0.2 1,-0.4 9,-0.2 0.406 54.6 -22.0-121.6 4.7 -92.9 83.5 79.1 11 11 A G E -A 18 0A 31 7,-1.1 7,-3.5 2,-0.0 2,-0.5 -0.808 45.0-124.5 161.6 155.7 -94.4 80.2 78.0 12 12 A E E -A 17 0A 65 5,-0.3 5,-0.3 -2,-0.2 2,-0.1 -0.963 30.5-166.9-124.0 111.9 -97.3 78.2 76.7 13 13 A G E > -A 16 0A 12 3,-3.8 3,-0.9 -2,-0.5 146,-0.1 -0.460 39.1-101.0 -92.2 169.3 -98.2 75.1 78.8 14 14 A T T 3 S+ 0 0 4 1,-0.3 139,-0.2 -2,-0.1 3,-0.1 0.774 126.1 39.9 -60.8 -23.8 -100.5 72.3 77.8 15 15 A Y T 3 S- 0 0 10 1,-0.3 21,-0.8 140,-0.1 2,-0.3 0.493 129.7 -45.2-103.1 -5.8 -103.2 73.9 80.0 16 16 A G E < -AB 13 35A 0 -3,-0.9 -3,-3.8 19,-0.2 2,-0.3 -0.962 63.3 -67.2 163.3-179.7 -102.6 77.5 79.1 17 17 A V E -AB 12 34A 0 17,-1.1 17,-2.3 -5,-0.3 2,-0.4 -0.749 36.1-150.5-100.7 147.5 -100.2 80.4 78.5 18 18 A V E -AB 11 33A 29 -7,-3.5 -8,-2.8 -2,-0.3 -7,-1.1 -0.961 11.2-169.0-121.1 136.3 -98.1 82.1 81.2 19 19 A Y E -AB 9 32A 46 13,-2.7 13,-2.9 -2,-0.4 2,-0.5 -0.899 26.7-123.1-122.1 150.3 -97.0 85.7 81.3 20 20 A K E +AB 8 31A 55 -12,-3.2 -12,-1.2 -2,-0.3 -13,-0.4 -0.791 48.6 176.7 -84.4 133.7 -94.5 87.7 83.4 21 21 A A E - B 0 30A 0 9,-2.8 9,-3.1 -2,-0.5 2,-0.5 -0.982 30.0-138.3-144.3 157.4 -96.6 90.4 84.8 22 22 A R E -AB 5 29A 98 -17,-1.6 -17,-1.1 -2,-0.3 2,-1.0 -0.950 22.4-127.9-117.8 130.1 -96.4 93.4 87.2 23 23 A N E > -A 4 0A 28 5,-2.7 4,-4.2 -2,-0.5 5,-0.3 -0.661 17.1-153.8 -75.8 104.2 -99.2 94.2 89.7 24 24 A K T 4 S+ 0 0 108 -21,-1.5 -1,-0.2 -2,-1.0 -20,-0.1 0.814 92.0 50.3 -48.5 -33.8 -99.8 97.9 88.9 25 25 A L T 4 S+ 0 0 157 -22,-0.6 -1,-0.2 1,-0.1 -21,-0.1 0.948 129.0 14.6 -72.1 -52.1 -101.0 98.4 92.4 26 26 A T T 4 S- 0 0 91 2,-0.1 -2,-0.2 -3,-0.1 -1,-0.1 0.558 91.5-128.4-102.0 -11.4 -98.2 96.8 94.4 27 27 A G < + 0 0 40 -4,-4.2 -3,-0.1 1,-0.3 2,-0.1 0.504 53.5 155.7 75.7 1.8 -95.5 96.6 91.7 28 28 A E - 0 0 97 -5,-0.3 -5,-2.7 -6,-0.1 2,-0.5 -0.396 40.8-134.8 -63.2 135.1 -95.0 92.9 92.6 29 29 A V E +B 22 0A 53 -7,-0.2 50,-0.6 -3,-0.1 2,-0.2 -0.837 38.7 160.6 -95.2 126.0 -93.6 90.9 89.7 30 30 A V E -BC 21 78A 0 -9,-3.1 -9,-2.8 -2,-0.5 2,-0.5 -0.784 43.2-111.3-135.7 175.9 -95.5 87.6 89.2 31 31 A A E -BC 20 77A 11 46,-2.6 46,-3.1 -2,-0.2 2,-0.6 -0.984 32.1-160.7-113.2 121.8 -96.2 84.8 86.7 32 32 A L E -BC 19 76A 2 -13,-2.9 -13,-2.7 -2,-0.5 2,-0.5 -0.916 4.4-165.2-110.3 118.9 -99.8 84.8 85.5 33 33 A K E -BC 18 75A 2 42,-2.8 42,-2.6 -2,-0.6 2,-0.6 -0.895 6.0-158.6-101.4 129.7 -101.2 81.7 83.9 34 34 A K E -BC 17 74A 44 -17,-2.3 -17,-1.1 -2,-0.5 2,-0.5 -0.954 13.1-140.2-110.2 121.1 -104.5 82.3 82.0 35 35 A I E BC 16 73A 8 38,-3.7 38,-1.1 -2,-0.6 -19,-0.2 -0.732 360.0 360.0 -90.7 126.4 -106.5 79.1 81.5 36 36 A R 0 0 80 -21,-0.8 -1,-0.1 -2,-0.5 -20,-0.1 0.940 360.0 360.0 -50.5 360.0 -108.3 78.5 78.2 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 81 0, 0.0 -2,-0.0 0, 0.0 -3,-0.0 0.000 360.0 360.0 360.0 175.8 -114.1 78.1 78.4 39 42 A E - 0 0 180 0, 0.0 32,-0.1 0, 0.0 33,-0.0 0.880 360.0 -20.4 -91.1 -85.3 -117.8 77.8 79.1 40 43 A G S S- 0 0 55 31,-0.1 31,-0.1 0, 0.0 32,-0.1 0.679 83.5-126.1-102.5 -22.1 -118.7 77.6 82.8 41 44 A V - 0 0 14 30,-0.1 5,-0.1 1,-0.1 2,-0.1 0.933 32.5 -95.2 72.3 94.5 -115.3 76.6 84.3 42 45 A P >> - 0 0 67 0, 0.0 4,-1.8 0, 0.0 3,-1.1 -0.116 31.5-158.7 -41.3 102.4 -115.7 73.4 86.5 43 46 A S H 3> S+ 0 0 93 1,-0.3 4,-1.5 2,-0.2 5,-0.1 0.686 90.2 67.9 -60.9 -17.2 -116.1 74.8 90.0 44 47 A T H 3> S+ 0 0 98 2,-0.2 4,-1.8 1,-0.2 -1,-0.3 0.900 102.1 43.8 -68.6 -41.2 -114.9 71.4 91.1 45 48 A A H <> S+ 0 0 1 -3,-1.1 4,-3.5 1,-0.2 5,-0.4 0.970 108.0 59.5 -65.0 -53.5 -111.5 72.1 89.7 46 49 A I H X S+ 0 0 30 -4,-1.8 4,-1.7 1,-0.3 -1,-0.2 0.808 107.1 47.2 -44.0 -38.7 -111.5 75.6 91.1 47 50 A R H X S+ 0 0 161 -4,-1.5 4,-1.4 2,-0.2 -1,-0.3 0.933 114.6 45.0 -72.3 -45.2 -111.9 74.1 94.6 48 51 A E H X S+ 0 0 31 -4,-1.8 4,-1.2 2,-0.2 -2,-0.2 0.888 112.6 51.1 -64.4 -41.5 -109.1 71.6 94.1 49 52 A I H >< S+ 0 0 2 -4,-3.5 3,-0.6 1,-0.2 4,-0.5 0.917 106.7 55.5 -61.2 -43.4 -106.8 74.2 92.6 50 53 A S H >< S+ 0 0 37 -4,-1.7 3,-1.6 -5,-0.4 4,-0.3 0.849 99.2 61.0 -58.4 -35.2 -107.5 76.4 95.5 51 54 A L H >< S+ 0 0 64 -4,-1.4 3,-2.1 1,-0.3 -1,-0.3 0.892 95.0 63.0 -59.8 -38.0 -106.3 73.6 97.8 52 55 A L G X< S+ 0 0 23 -4,-1.2 3,-1.7 -3,-0.6 11,-0.3 0.675 83.9 76.5 -60.9 -18.8 -103.0 73.8 96.1 53 56 A K G < S+ 0 0 79 -3,-1.6 -1,-0.3 -4,-0.5 -2,-0.2 0.741 88.8 60.4 -65.2 -19.8 -102.6 77.4 97.4 54 57 A E G < S+ 0 0 149 -3,-2.1 2,-0.5 -4,-0.3 -1,-0.3 0.463 74.2 113.0 -88.1 0.2 -101.8 75.8 100.8 55 58 A L < - 0 0 19 -3,-1.7 2,-0.5 -4,-0.1 8,-0.3 -0.602 43.7-179.1 -73.3 120.2 -98.7 73.9 99.5 56 59 A N + 0 0 120 -2,-0.5 5,-0.1 6,-0.1 -2,-0.0 -0.884 19.9 133.8-125.9 103.0 -95.7 75.4 101.2 57 60 A H > - 0 0 33 -2,-0.5 3,-2.1 3,-0.4 54,-0.0 -0.994 58.6-124.4-149.0 141.5 -92.4 74.0 100.3 58 61 A P T 3 S+ 0 0 91 0, 0.0 4,-0.1 0, 0.0 -1,-0.1 0.731 113.7 46.0 -54.6 -24.4 -89.0 75.5 99.4 59 62 A N T 3 S+ 0 0 7 80,-0.1 81,-2.9 48,-0.1 2,-0.4 0.125 96.9 83.1-109.1 21.4 -89.0 73.5 96.2 60 63 A I B < S-e 140 0B 8 -3,-2.1 -3,-0.4 79,-0.3 81,-0.2 -0.990 83.3-118.2-125.5 124.2 -92.6 74.2 95.0 61 64 A V - 0 0 8 79,-2.9 2,-0.3 -2,-0.4 81,-0.1 -0.396 40.0-111.3 -60.7 131.7 -93.4 77.4 93.2 62 65 A K - 0 0 57 -4,-0.1 16,-2.0 -2,-0.1 2,-0.7 -0.530 19.7-148.0 -71.9 128.7 -95.9 79.3 95.3 63 66 A L E -D 77 0A 14 -11,-0.3 14,-0.2 -8,-0.3 3,-0.1 -0.894 18.8-179.8 -95.6 114.3 -99.4 79.6 94.0 64 67 A L E - 0 0 53 12,-2.8 2,-0.3 -2,-0.7 13,-0.2 0.876 57.3 -1.6 -85.6 -42.0 -100.6 83.0 95.2 65 68 A D E -D 76 0A 81 11,-1.4 11,-2.7 2,-0.0 2,-0.4 -0.998 45.8-154.5-154.0 153.7 -104.2 83.2 93.9 66 69 A V E -D 75 0A 19 -2,-0.3 2,-0.5 9,-0.2 9,-0.2 -0.937 24.0-174.7-131.0 105.8 -106.8 81.4 91.8 67 70 A I E -D 74 0A 66 7,-2.4 7,-2.7 -2,-0.4 2,-0.6 -0.898 14.0-164.4-112.8 127.5 -109.3 83.6 90.2 68 71 A H E +D 73 0A 84 -2,-0.5 2,-0.2 5,-0.2 5,-0.2 -0.915 33.8 135.2-104.5 125.1 -112.4 82.6 88.2 69 72 A T + 0 0 58 3,-2.5 3,-0.5 -2,-0.6 -2,-0.1 -0.828 58.3 6.3-173.3 130.3 -113.9 85.5 86.2 70 73 A E S S- 0 0 142 -2,-0.2 3,-0.1 1,-0.2 -1,-0.0 0.934 124.6 -55.5 62.5 51.0 -115.2 86.1 82.7 71 74 A N S S+ 0 0 91 1,-0.2 2,-0.3 -31,-0.1 -1,-0.2 0.722 120.4 98.9 57.5 22.5 -115.1 82.5 81.4 72 75 A K - 0 0 85 -3,-0.5 -3,-2.5 -32,-0.1 2,-0.5 -0.995 61.8-145.7-141.9 146.6 -111.4 82.4 82.3 73 76 A L E -CD 35 68A 4 -38,-1.1 -38,-3.7 -2,-0.3 2,-0.4 -0.960 16.1-164.8-115.2 123.1 -109.3 81.0 85.2 74 77 A Y E -CD 34 67A 24 -7,-2.7 -7,-2.4 -2,-0.5 2,-0.5 -0.871 5.4-162.9-108.0 138.8 -106.2 82.9 86.2 75 78 A L E -CD 33 66A 3 -42,-2.6 -42,-2.8 -2,-0.4 2,-0.6 -0.985 9.1-153.9-119.4 128.0 -103.5 81.4 88.4 76 79 A V E +CD 32 65A 11 -11,-2.7 -12,-2.8 -2,-0.5 -11,-1.4 -0.933 20.9 178.9-106.8 118.7 -101.1 84.0 90.0 77 80 A F E -CD 31 63A 21 -46,-3.1 -46,-2.6 -2,-0.6 -14,-0.2 -0.798 35.4 -98.3-117.1 159.8 -97.7 82.5 90.8 78 81 A E E -C 30 0A 49 -16,-2.0 2,-0.4 -2,-0.3 -48,-0.2 -0.393 46.6-119.1 -69.0 156.0 -94.5 83.8 92.3 79 82 A F - 0 0 55 -50,-0.6 2,-0.3 -49,-0.1 -50,-0.1 -0.849 26.9-164.9-104.4 132.6 -92.0 84.6 89.5 80 83 A L - 0 0 13 -2,-0.4 53,-0.1 1,-0.1 52,-0.1 -0.828 29.0-109.8-114.3 160.0 -88.6 82.8 89.3 81 84 A H S S- 0 0 75 -2,-0.3 2,-0.3 51,-0.2 52,-0.2 0.842 83.3 -14.7 -55.8 -48.6 -85.7 83.8 87.2 82 85 A Q E -F 132 0B 14 50,-1.8 50,-3.1 -3,-0.0 2,-0.3 -0.972 61.9-115.9-156.6 158.8 -85.4 81.2 84.5 83 86 A D E > -F 131 0B 38 -2,-0.3 4,-2.1 48,-0.2 48,-0.2 -0.687 30.3-114.4-100.6 159.8 -86.8 77.8 83.6 84 87 A L H > S+ 0 0 0 46,-2.7 4,-3.1 43,-1.0 5,-0.2 0.808 112.5 60.5 -62.1 -33.2 -84.7 74.6 83.2 85 88 A K H > S+ 0 0 97 42,-0.8 4,-2.3 45,-0.3 -1,-0.2 0.954 109.0 42.8 -59.7 -49.1 -85.4 74.3 79.5 86 89 A K H > S+ 0 0 102 1,-0.2 4,-2.5 2,-0.2 -2,-0.2 0.917 114.7 51.1 -63.8 -40.9 -83.8 77.7 78.8 87 90 A F H X S+ 0 0 7 -4,-2.1 4,-1.3 2,-0.2 -2,-0.2 0.913 109.7 49.2 -63.7 -43.1 -80.9 76.9 81.2 88 91 A M H < S+ 0 0 21 -4,-3.1 3,-0.2 2,-0.2 -1,-0.2 0.913 112.5 48.2 -63.3 -40.2 -80.2 73.6 79.6 89 92 A D H >< S+ 0 0 110 -4,-2.3 3,-1.3 1,-0.2 4,-0.3 0.916 112.0 49.5 -63.8 -43.0 -80.2 75.2 76.1 90 93 A A H 3< S+ 0 0 61 -4,-2.5 -1,-0.2 1,-0.3 3,-0.2 0.717 114.4 45.5 -68.3 -21.6 -77.9 78.0 77.5 91 94 A S T 3X S+ 0 0 14 -4,-1.3 4,-3.7 -3,-0.2 -1,-0.3 0.210 81.7 109.4-104.8 11.6 -75.6 75.3 78.9 92 95 A A T <4 S+ 0 0 46 -3,-1.3 -1,-0.1 1,-0.2 -2,-0.1 0.826 76.9 46.0 -59.7 -39.1 -75.6 73.1 75.8 93 96 A L T 4 S+ 0 0 172 -4,-0.3 -1,-0.2 -3,-0.2 -2,-0.1 0.875 129.2 23.1 -74.4 -35.9 -72.0 73.8 74.7 94 97 A T T 4 S- 0 0 112 -4,-0.2 -2,-0.2 -3,-0.0 -1,-0.1 0.732 101.6-131.4-102.4 -27.9 -70.5 73.3 78.1 95 98 A G < - 0 0 8 -4,-3.7 -3,-0.1 -7,-0.2 99,-0.1 0.144 31.5 -75.1 86.3 149.0 -73.0 71.1 80.0 96 99 A I - 0 0 13 97,-0.6 5,-0.1 1,-0.1 -8,-0.0 -0.658 59.0-102.5 -78.3 134.7 -74.3 71.7 83.5 97 100 A P >> - 0 0 82 0, 0.0 4,-2.2 0, 0.0 3,-1.0 -0.314 26.4-123.6 -59.0 138.3 -71.7 70.8 86.1 98 101 A L H 3> S+ 0 0 63 1,-0.3 4,-3.1 2,-0.2 5,-0.2 0.877 109.9 57.3 -51.4 -43.4 -72.4 67.4 87.7 99 102 A P H 3> S+ 0 0 69 0, 0.0 4,-1.9 0, 0.0 188,-0.4 0.870 110.3 45.0 -58.6 -32.0 -72.5 68.9 91.3 100 103 A L H <> S+ 0 0 5 -3,-1.0 4,-2.6 2,-0.2 -2,-0.2 0.868 111.0 51.8 -79.0 -37.3 -75.3 71.3 90.1 101 104 A I H X S+ 0 0 5 -4,-2.2 4,-2.8 2,-0.2 5,-0.2 0.946 112.2 48.4 -61.5 -44.8 -77.2 68.5 88.3 102 105 A K H X S+ 0 0 14 -4,-3.1 4,-2.5 -5,-0.2 -2,-0.2 0.929 110.6 50.3 -61.6 -42.9 -77.0 66.5 91.5 103 106 A S H X S+ 0 0 4 -4,-1.9 4,-2.5 -5,-0.2 -1,-0.2 0.920 112.3 46.9 -60.3 -45.4 -78.2 69.4 93.6 104 107 A Y H X S+ 0 0 0 -4,-2.6 4,-2.7 2,-0.2 5,-0.2 0.936 112.2 49.0 -64.8 -46.2 -81.2 70.1 91.3 105 108 A L H X S+ 0 0 0 -4,-2.8 4,-2.4 -5,-0.2 -2,-0.2 0.941 112.1 49.9 -59.6 -43.4 -82.2 66.4 91.2 106 109 A F H X S+ 0 0 52 -4,-2.5 4,-1.9 -5,-0.2 -2,-0.2 0.934 112.9 46.1 -60.9 -46.3 -82.0 66.2 95.0 107 110 A Q H X S+ 0 0 13 -4,-2.5 4,-2.1 1,-0.2 -1,-0.2 0.889 111.1 52.1 -65.2 -39.6 -84.1 69.3 95.5 108 111 A L H X S+ 0 0 0 -4,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.908 108.9 50.6 -64.3 -40.5 -86.7 68.2 92.9 109 112 A L H X S+ 0 0 0 -4,-2.4 4,-3.2 -5,-0.2 -1,-0.2 0.881 108.0 53.4 -64.8 -35.4 -87.0 64.8 94.7 110 113 A Q H X S+ 0 0 63 -4,-1.9 4,-2.0 1,-0.2 -1,-0.2 0.922 110.4 47.7 -64.4 -40.7 -87.5 66.7 98.0 111 114 A G H X S+ 0 0 0 -4,-2.1 4,-2.5 2,-0.2 -2,-0.2 0.887 114.7 45.0 -66.8 -40.4 -90.3 68.7 96.4 112 115 A L H X S+ 0 0 0 -4,-2.4 4,-3.0 2,-0.2 5,-0.3 0.907 109.2 55.1 -70.5 -40.7 -91.9 65.6 95.0 113 116 A A H X S+ 0 0 25 -4,-3.2 4,-1.5 1,-0.2 -2,-0.2 0.916 110.9 49.1 -56.3 -40.7 -91.5 63.7 98.3 114 117 A F H X S+ 0 0 45 -4,-2.0 4,-0.7 -5,-0.2 3,-0.3 0.970 114.7 39.9 -64.5 -55.4 -93.4 66.6 99.8 115 118 A C H ><>S+ 0 0 0 -4,-2.5 5,-3.0 1,-0.2 3,-0.8 0.888 114.2 53.8 -65.0 -37.1 -96.3 66.8 97.4 116 119 A H H ><5S+ 0 0 29 -4,-3.0 3,-1.2 1,-0.3 -1,-0.2 0.818 104.1 55.3 -65.3 -30.9 -96.6 63.0 97.1 117 120 A S H 3<5S+ 0 0 85 -4,-1.5 -1,-0.3 -3,-0.3 -2,-0.2 0.664 109.0 49.5 -75.4 -14.4 -96.9 62.7 100.9 118 121 A H T <<5S- 0 0 100 -3,-0.8 -1,-0.3 -4,-0.7 -2,-0.2 0.211 122.2-111.1-104.8 12.5 -99.8 65.1 100.6 119 122 A R T < 5S+ 0 0 225 -3,-1.2 2,-0.5 1,-0.2 -3,-0.2 0.816 73.5 137.3 63.4 33.2 -101.3 63.0 97.9 120 123 A V < - 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