==== 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 27-JUN-12 4FTQ . COMPND 2 MOLECULE: SERINE/THREONINE-PROTEIN KINASE CHK1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR Y.N.KANG,J.A.STUCKEY,P.CHANG,A.J.RUSSELL . 255 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12966.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 176 69.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 48 18.8 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 . 2 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 13.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 65 25.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.8 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 0 0 0 0 0 0 1 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 . 2 3 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 . 2 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 3 A V > 0 0 122 0, 0.0 3,-0.8 0, 0.0 4,-0.2 0.000 360.0 360.0 360.0 133.5 2.7 4.8 -12.9 2 4 A P T 3 + 0 0 97 0, 0.0 0, 0.0 0, 0.0 0, 0.0 -0.302 360.0 2.3 -68.9 148.8 3.5 1.2 -13.9 3 5 A F T > S+ 0 0 111 1,-0.1 3,-1.6 24,-0.0 24,-0.3 0.322 86.1 119.8 63.4 3.1 5.6 -1.3 -11.8 4 6 A V T < S+ 0 0 51 -3,-0.8 24,-0.2 1,-0.3 -1,-0.1 0.733 74.7 56.7 -65.8 -20.3 6.1 1.2 -8.8 5 7 A E T 3 S+ 0 0 86 -4,-0.2 2,-0.4 20,-0.1 -1,-0.3 0.525 87.3 100.1 -86.3 -9.0 4.3 -1.4 -6.6 6 8 A D < - 0 0 70 -3,-1.6 20,-2.4 2,-0.0 2,-0.4 -0.698 52.4-172.2 -87.9 129.1 6.9 -4.1 -7.5 7 9 A W E -A 25 0A 81 -2,-0.4 2,-0.5 18,-0.2 18,-0.2 -0.967 14.2-146.4-123.3 133.8 9.7 -4.9 -5.0 8 10 A D E -A 24 0A 98 16,-3.1 16,-2.7 -2,-0.4 2,-0.8 -0.875 15.6-136.0-100.3 128.2 12.7 -7.2 -5.4 9 11 A L E +A 23 0A 84 -2,-0.5 14,-0.2 14,-0.2 3,-0.1 -0.767 35.4 165.4 -84.7 105.9 14.0 -9.0 -2.2 10 12 A V E + 0 0 74 12,-2.5 2,-0.3 -2,-0.8 -1,-0.2 0.778 53.1 11.8 -95.6 -37.7 17.8 -8.5 -2.5 11 13 A Q E -A 22 0A 110 11,-1.1 11,-4.0 0, 0.0 2,-0.3 -0.995 67.2-115.1-150.7 145.0 19.3 -9.4 0.9 12 14 A T E -A 21 0A 89 -2,-0.3 9,-0.3 9,-0.2 3,-0.1 -0.618 25.7-179.4 -78.3 130.6 18.4 -11.1 4.3 13 15 A L E - 0 0 64 7,-3.2 2,-0.3 1,-0.4 8,-0.2 0.563 58.4 -39.3-106.1 -17.3 18.5 -8.7 7.2 14 16 A G E -A 20 0A 29 6,-1.4 6,-3.0 2,-0.0 -1,-0.4 -0.947 49.5-109.7 169.1 173.6 17.5 -11.1 10.1 15 17 A E E A 19 0A 97 -2,-0.3 4,-0.3 4,-0.3 6,-0.0 -0.925 360.0 360.0-128.7 151.5 15.5 -14.0 11.4 16 18 A G 0 0 95 2,-2.6 3,-0.1 -2,-0.3 -2,-0.0 -0.548 360.0 360.0-127.2 360.0 12.6 -14.2 14.0 17 ! 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 18 21 A G 0 0 64 0, 0.0 -2,-2.6 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0-136.4 9.8 -15.6 10.4 19 22 A E E -AB 15 36A 33 17,-1.8 17,-3.3 -4,-0.3 2,-0.4 -0.981 360.0-134.2-150.7 157.2 12.5 -13.5 8.5 20 23 A V E -AB 14 35A 38 -6,-3.0 -7,-3.2 -2,-0.3 -6,-1.4 -0.973 26.4-174.6-116.9 124.8 13.4 -9.9 7.6 21 24 A Q E -AB 12 34A 53 13,-2.6 13,-3.5 -2,-0.4 2,-0.5 -0.958 27.7-121.1-125.2 142.4 14.5 -9.1 4.0 22 25 A L E -AB 11 33A 18 -11,-4.0 -12,-2.5 -2,-0.4 -11,-1.1 -0.711 33.4-163.7 -79.4 118.7 15.8 -6.0 2.3 23 26 A A E -AB 9 32A 0 9,-3.6 9,-2.7 -2,-0.5 2,-0.4 -0.909 6.0-161.0-109.8 135.6 13.4 -5.0 -0.5 24 27 A V E -AB 8 31A 42 -16,-2.7 -16,-3.1 -2,-0.4 2,-0.3 -0.970 24.7-116.8-118.5 130.7 14.3 -2.6 -3.4 25 28 A N E > -A 7 0A 3 5,-2.2 4,-1.4 -2,-0.4 -18,-0.2 -0.519 15.8-139.0 -69.7 130.2 11.7 -0.9 -5.5 26 29 A R T 4 S+ 0 0 124 -20,-2.4 -22,-0.1 -23,-0.3 -1,-0.1 0.809 98.2 25.6 -56.8 -38.3 11.9 -1.9 -9.2 27 30 A V T 4 S+ 0 0 68 -21,-0.4 -1,-0.1 -24,-0.3 -23,-0.1 0.923 133.1 28.8 -94.7 -60.2 11.2 1.7 -10.4 28 31 A T T 4 S- 0 0 68 -24,-0.2 -2,-0.1 2,-0.1 3,-0.1 0.644 88.8-135.3 -80.6 -19.5 12.3 4.2 -7.7 29 32 A E < + 0 0 156 -4,-1.4 2,-0.1 1,-0.2 -3,-0.1 0.573 46.7 160.6 66.6 18.2 15.1 1.9 -6.2 30 33 A E - 0 0 117 -6,-0.1 -5,-2.2 1,-0.1 2,-0.4 -0.459 34.0-135.3 -66.9 133.3 13.8 2.9 -2.7 31 34 A A E +B 24 0A 37 -7,-0.2 42,-0.6 -2,-0.1 2,-0.3 -0.838 29.8 168.1 -99.8 131.9 15.0 0.4 -0.0 32 35 A V E -BC 23 72A 9 -9,-2.7 -9,-3.6 -2,-0.4 2,-0.5 -0.939 34.0-119.7-134.6 157.2 12.6 -1.0 2.7 33 36 A A E -BC 22 71A 8 38,-3.2 38,-3.4 -2,-0.3 2,-0.6 -0.875 25.3-155.3 -98.8 125.3 12.8 -3.9 5.2 34 37 A V E -BC 21 70A 3 -13,-3.5 -13,-2.6 -2,-0.5 2,-0.6 -0.933 0.8-155.0-109.1 118.0 10.1 -6.5 4.8 35 38 A K E -BC 20 69A 32 34,-2.9 34,-2.4 -2,-0.6 2,-0.5 -0.843 9.1-159.2 -93.5 114.2 9.2 -8.6 7.8 36 39 A I E BC 19 68A 33 -17,-3.3 -17,-1.8 -2,-0.6 32,-0.2 -0.872 360.0 360.0 -98.2 121.9 7.7 -12.0 6.8 37 40 A V 0 0 77 30,-2.3 30,-2.5 -2,-0.5 -2,-0.0 -0.983 360.0 360.0-125.9 360.0 5.6 -13.7 9.5 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 52 A I > 0 0 72 0, 0.0 4,-1.9 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 -53.9 1.1 -10.1 14.6 40 53 A K H > + 0 0 84 2,-0.2 4,-1.8 1,-0.2 5,-0.1 0.829 360.0 46.4 -65.7 -37.1 -2.3 -8.2 14.7 41 54 A K H > S+ 0 0 96 2,-0.2 4,-3.0 1,-0.2 5,-0.2 0.868 109.7 54.8 -72.0 -40.9 -1.2 -6.2 17.8 42 55 A E H > S+ 0 0 15 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.880 111.4 43.6 -60.0 -44.6 2.3 -5.4 16.1 43 56 A I H X S+ 0 0 10 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.928 114.7 50.4 -68.3 -45.6 0.6 -3.9 13.0 44 57 A C H X S+ 0 0 77 -4,-1.8 4,-0.8 2,-0.2 -2,-0.2 0.921 114.1 43.7 -58.1 -48.9 -2.0 -2.0 15.1 45 58 A I H >X S+ 0 0 3 -4,-3.0 3,-1.2 1,-0.2 4,-0.6 0.938 112.4 54.0 -63.9 -43.3 0.8 -0.5 17.4 46 59 A N H >< S+ 0 0 4 -4,-2.4 3,-0.8 1,-0.3 11,-0.3 0.808 101.3 58.9 -61.0 -34.0 2.9 0.2 14.2 47 60 A K H 3< S+ 0 0 137 -4,-2.1 -1,-0.3 1,-0.2 -2,-0.2 0.756 103.1 54.4 -66.5 -25.2 0.0 2.2 12.6 48 61 A M H << S+ 0 0 86 -3,-1.2 2,-0.3 -4,-0.8 -1,-0.2 0.659 92.0 98.2 -76.7 -24.1 0.0 4.5 15.7 49 62 A L << + 0 0 19 -3,-0.8 8,-0.4 -4,-0.6 2,-0.2 -0.565 30.6 149.4 -85.7 134.8 3.8 5.4 15.3 50 63 A N + 0 0 131 -2,-0.3 2,-0.3 6,-0.1 5,-0.1 -0.685 28.4 120.8-160.7 93.6 5.4 8.5 13.7 51 64 A H > - 0 0 32 3,-0.4 3,-1.5 -2,-0.2 53,-0.0 -0.963 63.8-121.0-158.9 146.7 8.7 9.7 15.1 52 65 A E T 3 S+ 0 0 124 -2,-0.3 4,-0.1 1,-0.3 52,-0.1 0.610 114.3 47.2 -64.9 -18.3 12.3 10.2 13.9 53 66 A N T 3 S+ 0 0 13 79,-0.1 80,-2.6 50,-0.1 2,-0.4 0.048 100.2 79.2-114.2 25.6 13.7 7.7 16.5 54 67 A V B < S-e 133 0B 2 -3,-1.5 -3,-0.4 78,-0.3 80,-0.2 -1.000 93.4-103.2-130.9 129.5 11.1 4.9 15.8 55 68 A V - 0 0 7 78,-2.8 2,-0.1 -2,-0.4 -6,-0.1 -0.328 47.5-115.1 -54.0 124.1 11.4 2.6 12.8 56 69 A K - 0 0 98 -4,-0.1 16,-2.2 -6,-0.1 2,-0.5 -0.389 17.7-141.8 -66.8 141.1 8.8 3.8 10.2 57 70 A F E +D 71 0A 34 -8,-0.4 14,-0.2 -11,-0.3 3,-0.1 -0.943 20.2 176.9-106.6 116.9 5.8 1.7 9.2 58 71 A Y E - 0 0 115 12,-3.2 2,-0.3 -2,-0.5 13,-0.2 0.766 55.5 -76.5 -90.7 -30.5 5.0 2.0 5.5 59 72 A G E -D 70 0A 20 11,-1.1 11,-2.9 2,-0.0 -1,-0.4 -0.934 39.2-103.6 157.0-176.1 2.2 -0.6 5.5 60 73 A H E -D 69 0A 79 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.982 19.3-173.1-141.6 151.5 1.2 -4.3 5.5 61 74 A R E -D 68 0A 49 7,-1.8 7,-2.5 -2,-0.3 2,-0.5 -0.990 13.2-148.3-145.7 136.4 -0.0 -6.9 3.0 62 75 A R E -D 67 0A 66 -2,-0.3 2,-0.7 5,-0.2 5,-0.2 -0.944 8.2-173.0-112.4 117.8 -1.2 -10.5 3.5 63 76 A E E > -D 66 0A 61 3,-1.6 2,-0.6 -2,-0.5 3,-0.6 -0.700 69.7 -58.5-107.7 73.0 -0.6 -13.1 0.7 64 77 A G T 3 S- 0 0 77 -2,-0.7 -2,-0.0 1,-0.2 0, 0.0 -0.830 119.0 -12.6 96.3-113.9 -2.6 -16.0 2.1 65 78 A N T 3 S+ 0 0 104 -2,-0.6 2,-0.4 2,-0.0 -1,-0.2 0.483 119.0 92.4 -97.9 -8.5 -1.4 -17.2 5.6 66 79 A I E < - D 0 63A 71 -3,-0.6 -3,-1.6 -30,-0.0 2,-0.4 -0.746 63.8-152.0 -92.5 132.0 1.8 -15.1 5.3 67 80 A Q E - D 0 62A 53 -30,-2.5 -30,-2.3 -2,-0.4 2,-0.5 -0.900 4.8-157.6-106.5 130.2 1.9 -11.4 6.7 68 81 A Y E -CD 36 61A 66 -7,-2.5 -7,-1.8 -2,-0.4 2,-0.5 -0.947 3.3-164.5-109.5 122.0 4.3 -8.9 5.1 69 82 A L E -CD 35 60A 1 -34,-2.4 -34,-2.9 -2,-0.5 2,-0.8 -0.953 9.6-150.2-109.8 120.1 5.3 -5.8 7.2 70 83 A F E +CD 34 59A 47 -11,-2.9 -12,-3.2 -2,-0.5 -11,-1.1 -0.837 31.1 168.2 -94.3 105.0 6.9 -3.0 5.2 71 84 A L E -CD 33 57A 21 -38,-3.4 -38,-3.2 -2,-0.8 -14,-0.2 -0.792 40.5 -77.4-121.5 161.6 9.3 -1.2 7.6 72 85 A E E -C 32 0A 17 -16,-2.2 2,-0.5 -2,-0.3 -40,-0.2 -0.302 41.5-131.7 -58.8 128.2 12.1 1.4 7.4 73 86 A Y - 0 0 64 -42,-0.6 2,-0.7 -50,-0.1 -42,-0.1 -0.773 17.2-162.0 -84.7 125.4 15.4 0.1 6.2 74 87 A C > - 0 0 12 -2,-0.5 3,-1.4 52,-0.1 51,-0.3 -0.927 5.1-170.7-114.3 96.8 18.2 1.2 8.5 75 88 A S T 3 S+ 0 0 58 -2,-0.7 51,-0.2 1,-0.3 -1,-0.1 0.705 79.2 68.6 -64.8 -23.8 21.5 0.8 6.5 76 89 A G T 3 S- 0 0 19 49,-1.7 -1,-0.3 1,-0.2 50,-0.2 0.567 95.4-149.4 -71.7 -10.5 23.7 1.5 9.6 77 90 A G E < -F 125 0B 30 -3,-1.4 48,-2.7 48,-0.7 2,-0.3 -0.354 40.2 -14.9 75.4-154.5 22.5 -1.9 11.1 78 91 A E E > -F 124 0B 63 46,-0.2 3,-1.0 1,-0.1 4,-0.3 -0.621 46.9-133.4 -88.0 145.2 22.2 -2.7 14.8 79 92 A L G > S+ 0 0 0 44,-3.0 3,-2.4 41,-0.8 4,-0.4 0.856 106.0 72.3 -57.6 -36.6 23.6 -0.7 17.7 80 93 A F G > S+ 0 0 98 40,-1.4 3,-1.2 43,-0.3 -1,-0.2 0.849 94.1 52.1 -45.7 -43.3 24.7 -4.1 19.0 81 94 A D G < S+ 0 0 107 -3,-1.0 -1,-0.3 1,-0.3 -2,-0.2 0.501 101.1 60.5 -78.9 -4.7 27.4 -4.2 16.2 82 95 A R G < S+ 0 0 80 -3,-2.4 2,-0.6 -4,-0.3 -1,-0.3 0.413 87.8 89.9 -94.7 -6.5 28.8 -0.7 17.2 83 96 A I S < S- 0 0 20 -3,-1.2 6,-0.2 -4,-0.4 105,-0.1 -0.865 72.5-146.5 -95.6 117.7 29.6 -2.1 20.7 84 97 A E B >> -H 88 0C 110 4,-2.8 4,-2.6 -2,-0.6 3,-2.2 -0.764 33.6-103.4 -82.8 122.4 33.1 -3.5 20.9 85 98 A P T 34 S- 0 0 101 0, 0.0 107,-0.2 0, 0.0 106,-0.1 -0.137 100.7 -0.7 -50.2 136.0 33.1 -6.6 23.3 86 99 A D T 34 S+ 0 0 98 105,-2.9 105,-0.2 1,-0.2 106,-0.1 0.312 135.3 58.3 65.1 -0.1 34.6 -5.7 26.7 87 100 A I T <4 S- 0 0 121 -3,-2.2 2,-0.5 104,-0.2 104,-0.3 0.754 77.3-164.2-117.4 -58.6 35.3 -2.1 25.5 88 101 A G B < -H 84 0C 1 -4,-2.6 -4,-2.8 102,-0.3 101,-0.2 -0.910 37.4 -66.9 106.3-122.8 32.0 -0.4 24.4 89 102 A M - 0 0 23 99,-1.2 5,-0.1 -2,-0.5 -6,-0.1 -0.948 63.8 -58.3-157.8 168.6 32.4 2.7 22.3 90 103 A P >> - 0 0 77 0, 0.0 4,-1.8 0, 0.0 3,-0.8 -0.334 51.0-123.7 -58.5 133.6 33.6 6.4 22.6 91 104 A E H 3> S+ 0 0 43 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.831 109.9 55.7 -48.5 -40.3 31.6 8.1 25.4 92 105 A P H 3> S+ 0 0 35 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.870 107.8 49.3 -65.0 -34.6 30.4 11.0 23.1 93 106 A D H <> S+ 0 0 76 -3,-0.8 4,-2.5 2,-0.2 -2,-0.2 0.924 111.9 48.6 -64.5 -45.3 28.9 8.3 20.6 94 107 A A H X S+ 0 0 0 -4,-1.8 4,-2.3 1,-0.2 -1,-0.2 0.860 110.9 50.5 -62.7 -40.4 27.1 6.6 23.6 95 108 A Q H X S+ 0 0 16 -4,-2.3 4,-2.7 2,-0.2 -1,-0.2 0.929 111.1 47.8 -64.5 -47.1 25.7 9.9 24.9 96 109 A R H X S+ 0 0 90 -4,-2.0 4,-2.1 2,-0.2 -2,-0.2 0.925 115.0 45.9 -59.8 -46.5 24.3 10.9 21.4 97 110 A F H X S+ 0 0 7 -4,-2.5 4,-2.4 1,-0.2 -1,-0.2 0.879 112.4 51.5 -62.8 -38.7 22.7 7.4 21.0 98 111 A F H X S+ 0 0 0 -4,-2.3 4,-2.7 2,-0.2 -2,-0.2 0.892 108.7 50.8 -67.0 -38.6 21.4 7.6 24.6 99 112 A H H X S+ 0 0 59 -4,-2.7 4,-2.1 2,-0.2 -2,-0.2 0.929 113.4 44.9 -60.0 -47.4 19.8 11.1 23.8 100 113 A Q H X S+ 0 0 28 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.876 111.6 53.3 -66.1 -35.6 18.1 9.6 20.7 101 114 A L H X S+ 0 0 1 -4,-2.4 4,-2.5 1,-0.2 -2,-0.2 0.948 109.5 48.5 -64.6 -46.2 17.0 6.5 22.7 102 115 A M H X S+ 0 0 0 -4,-2.7 4,-2.9 1,-0.2 -2,-0.2 0.878 109.6 52.6 -60.9 -40.1 15.4 8.8 25.3 103 116 A A H X S+ 0 0 32 -4,-2.1 4,-1.9 2,-0.2 -1,-0.2 0.932 111.9 46.0 -61.6 -45.9 13.6 10.8 22.6 104 117 A G H X S+ 0 0 0 -4,-2.2 4,-2.0 1,-0.2 -2,-0.2 0.915 115.4 45.6 -60.3 -46.3 12.2 7.6 21.1 105 118 A V H X S+ 0 0 1 -4,-2.5 4,-2.9 2,-0.2 5,-0.3 0.886 110.0 53.4 -69.6 -42.6 11.1 6.3 24.5 106 119 A V H X S+ 0 0 53 -4,-2.9 4,-2.2 2,-0.2 -1,-0.2 0.901 110.5 50.1 -55.4 -43.2 9.5 9.6 25.6 107 120 A Y H X S+ 0 0 47 -4,-1.9 4,-1.1 2,-0.2 -2,-0.2 0.939 112.8 44.5 -61.0 -51.8 7.5 9.6 22.4 108 121 A L H ><>S+ 0 0 1 -4,-2.0 5,-2.9 1,-0.2 3,-0.9 0.940 115.5 46.6 -60.3 -51.4 6.2 6.0 22.9 109 122 A H H ><5S+ 0 0 7 -4,-2.9 3,-1.4 1,-0.2 -1,-0.2 0.876 107.8 59.4 -61.4 -34.7 5.4 6.5 26.6 110 123 A G H 3<5S+ 0 0 56 -4,-2.2 -1,-0.2 -5,-0.3 -2,-0.2 0.772 108.4 43.0 -63.2 -29.1 3.7 9.8 25.6 111 124 A I T <<5S- 0 0 59 -4,-1.1 -1,-0.3 -3,-0.9 -2,-0.2 0.288 125.3-103.8-101.4 12.2 1.2 7.9 23.3 112 125 A G T < 5S+ 0 0 1 -3,-1.4 30,-2.7 1,-0.2 31,-1.2 0.698 77.6 133.2 76.8 25.8 0.8 5.2 26.0 113 126 A I E < -I 141 0D 0 -5,-2.9 2,-0.4 28,-0.2 -1,-0.2 -0.912 38.0-163.7-111.0 134.9 3.0 2.5 24.4 114 127 A T E -I 140 0D 0 26,-2.6 26,-1.9 -2,-0.4 60,-0.1 -0.943 9.3-157.3-113.3 134.0 5.7 0.4 26.1 115 128 A H - 0 0 0 -2,-0.4 23,-0.2 24,-0.2 -1,-0.1 0.908 15.9-167.5 -73.5 -44.9 8.2 -1.4 23.9 116 129 A R S S+ 0 0 24 57,-0.1 41,-0.1 23,-0.1 -1,-0.1 0.404 70.7 63.1 70.8 1.9 9.1 -4.0 26.6 117 130 A D + 0 0 17 39,-0.1 2,-0.4 18,-0.1 5,-0.1 -0.143 61.9 163.5-146.0 45.7 12.2 -5.4 24.8 118 131 A I + 0 0 1 42,-0.1 39,-0.1 3,-0.1 66,-0.1 -0.567 19.9 131.7 -70.5 121.5 14.7 -2.5 24.6 119 132 A K S > S- 0 0 37 -2,-0.4 3,-1.7 64,-0.1 -40,-0.1 -0.945 71.1 -94.6-162.6 162.3 18.2 -3.9 23.8 120 133 A P G > S+ 0 0 1 0, 0.0 -40,-1.4 0, 0.0 3,-1.0 0.752 120.8 62.5 -61.7 -22.8 21.0 -3.1 21.2 121 134 A E G 3 S+ 0 0 60 1,-0.2 -3,-0.1 -42,-0.2 -40,-0.0 0.768 107.3 44.9 -67.7 -25.9 19.6 -5.7 18.8 122 135 A N G < S+ 0 0 15 -3,-1.7 12,-2.8 -5,-0.1 2,-0.6 0.182 95.2 85.7-103.5 10.6 16.4 -3.7 18.6 123 136 A L E < - G 0 133B 0 -3,-1.0 -44,-3.0 10,-0.2 -43,-0.3 -0.952 65.7-170.1-116.5 102.3 18.0 -0.3 18.2 124 137 A L E -FG 78 132B 32 8,-2.8 8,-2.6 -2,-0.6 2,-0.4 -0.577 12.8-139.7 -97.9 160.1 18.8 0.3 14.5 125 138 A L E -FG 77 131B 0 -48,-2.7 -49,-1.7 -51,-0.3 -48,-0.7 -0.974 9.4-149.0-121.6 133.4 20.9 2.9 12.8 126 139 A D > - 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0 0 111 -7,-3.3 24,-0.3 -2,-0.3 2,-0.1 -0.951 14.9-133.6-107.7 119.8 -3.0 -0.2 33.2 150 163 A L - 0 0 62 -2,-0.5 22,-0.2 22,-0.1 2,-0.2 -0.472 25.2-128.4 -67.9 142.1 -0.4 -2.0 35.4 151 164 A L B +K 171 0F 4 20,-3.0 20,-2.0 -2,-0.1 -1,-0.1 -0.601 33.9 167.7 -93.9 160.6 1.4 -4.9 33.6 152 165 A N + 0 0 102 18,-0.2 2,-0.1 -2,-0.2 -1,-0.1 0.444 43.1 108.2-141.1 -18.0 1.8 -8.5 34.7 153 166 A K S S- 0 0 112 1,-0.1 2,-0.7 0, 0.0 -2,-0.0 -0.435 70.4-120.4 -72.1 139.9 3.0 -10.5 31.7 154 167 A M + 0 0 119 -2,-0.1 2,-0.3 12,-0.0 -1,-0.1 -0.737 51.8 153.3 -77.4 106.7 6.7 -11.7 31.5 155 168 A X + 0 0 35 -2,-0.7 2,-0.3 -39,-0.0 -39,-0.1 -0.980 26.6 41.3-138.8 150.2 8.1 -10.0 28.4 156 169 A G S S- 0 0 29 -2,-0.3 2,-0.4 -39,-0.1 -39,-0.1 -0.819 85.8 -55.3 119.7-160.5 11.6 -9.0 27.4 157 170 A T >> - 0 0 33 -2,-0.3 3,-2.4 -39,-0.1 4,-0.8 -0.993 46.1-127.0-131.7 116.4 15.2 -10.4 27.5 158 171 A L G >4 S+ 0 0 82 -2,-0.4 3,-0.9 1,-0.3 -1,-0.1 0.738 105.3 53.5 -38.4 -50.6 16.6 -11.4 31.0 159 172 A P G 34 S+ 0 0 29 0, 0.0 -1,-0.3 0, 0.0 36,-0.2 0.776 119.1 37.6 -62.8 -20.1 19.8 -9.4 31.1 160 173 A Y G <4 S+ 0 0 11 -3,-2.4 -2,-0.2 36,-0.1 23,-0.2 0.434 92.3 110.6-104.1 -8.9 17.8 -6.2 30.3 161 174 A V S << S- 0 0 10 -3,-0.9 -5,-0.1 -4,-0.8 16,-0.0 -0.453 70.9-116.7 -74.8 143.7 14.6 -6.9 32.4 162 175 A A >> - 0 0 0 -2,-0.1 3,-1.0 1,-0.1 4,-0.6 -0.471 23.6-117.3 -76.4 148.9 13.9 -4.8 35.5 163 176 A P H >> S+ 0 0 6 0, 0.0 4,-1.3 0, 0.0 3,-0.8 0.784 109.7 64.6 -61.2 -29.7 13.9 -6.7 38.9 164 177 A E H 3> S+ 0 0 5 1,-0.2 4,-3.2 71,-0.2 3,-0.0 0.830 92.9 62.9 -63.1 -30.8 10.2 -5.9 39.6 165 178 A L H <4 S+ 0 0 11 -3,-1.0 -1,-0.2 1,-0.2 6,-0.0 0.816 111.4 38.0 -63.4 -31.8 9.2 -8.1 36.6 166 179 A L H << S+ 0 0 61 -3,-0.8 -1,-0.2 -4,-0.6 -2,-0.2 0.678 126.2 36.3 -89.2 -22.4 10.7 -11.1 38.3 167 180 A K H < S+ 0 0 71 -4,-1.3 2,-0.3 1,-0.1 -2,-0.2 0.745 107.8 61.3-102.7 -27.9 9.6 -10.3 41.9 168 181 A R < - 0 0 174 -4,-3.2 3,-0.1 -5,-0.2 -1,-0.1 -0.811 62.5-142.4-112.7 149.4 6.2 -8.7 41.6 169 182 A R S S+ 0 0 200 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.909 94.3 19.5 -66.4 -46.8 2.8 -9.8 40.3 170 183 A E S S+ 0 0 77 -6,-0.0 2,-0.3 -18,-0.0 -18,-0.2 -0.939 70.5 171.6-128.4 150.6 2.0 -6.3 38.9 171 184 A F B -K 151 0F 12 -20,-2.0 -20,-3.0 -2,-0.3 2,-0.2 -0.986 38.0 -95.7-156.4 154.7 4.3 -3.4 37.9 172 185 A H > - 0 0 80 -2,-0.3 4,-0.6 -22,-0.2 -22,-0.1 -0.520 30.3-140.1 -71.0 136.7 4.3 0.0 36.2 173 186 A A H >> S+ 0 0 0 -24,-0.3 4,-1.3 -2,-0.2 3,-0.6 0.881 90.8 60.3 -65.8 -46.1 5.3 -0.2 32.5 174 187 A E H 3> S+ 0 0 63 1,-0.2 4,-2.0 2,-0.2 3,-0.4 0.922 100.7 50.8 -59.7 -48.3 7.5 3.0 32.2 175 188 A P H 3> S+ 0 0 26 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.771 105.5 60.3 -61.9 -23.4 10.2 2.2 34.9 176 189 A V H S- 0 0 21 -2,-1.8 3,-1.4 1,-0.1 7,-0.3 -0.906 71.2-119.5-125.6 154.8 17.9 -11.3 41.0 200 213 A D T 3 S+ 0 0 110 -2,-0.3 6,-0.1 1,-0.3 -1,-0.1 0.784 115.1 61.3 -60.0 -29.6 19.3 -11.7 44.6 201 214 A S T 3 S+ 0 0 110 4,-0.1 2,-0.6 5,-0.0 -1,-0.3 0.712 86.4 89.2 -68.0 -24.6 20.6 -15.2 43.5 202 215 A C <> - 0 0 12 -3,-1.4 4,-2.0 1,-0.2 3,-0.1 -0.719 68.0-156.6 -81.6 114.4 22.8 -13.4 40.9 203 216 A Q H > S+ 0 0 113 -2,-0.6 4,-2.4 1,-0.2 -1,-0.2 0.860 92.0 53.9 -57.0 -45.7 26.2 -12.5 42.5 204 217 A E H > S+ 0 0 94 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.866 109.6 48.3 -60.3 -39.4 26.9 -9.6 40.0 205 218 A Y H > S+ 0 0 1 -8,-0.2 4,-2.0 -6,-0.2 -1,-0.2 0.912 110.9 50.5 -68.5 -41.1 23.5 -8.1 40.8 206 219 A S H X S+ 0 0 24 -4,-2.0 4,-1.5 -7,-0.3 -2,-0.2 0.885 107.6 54.3 -61.3 -41.3 24.2 -8.4 44.6 207 220 A D H <>S+ 0 0 26 -4,-2.4 5,-2.7 1,-0.2 -1,-0.2 0.884 108.7 48.8 -59.5 -42.4 27.7 -6.7 44.1 208 221 A W H ><5S+ 0 0 10 -4,-1.6 3,-2.0 3,-0.2 -1,-0.2 0.906 109.1 50.9 -64.3 -46.6 26.0 -3.7 42.4 209 222 A K H 3<5S+ 0 0 78 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.794 110.1 51.5 -63.2 -26.0 23.4 -3.4 45.2 210 223 A E T 3<5S- 0 0 125 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.223 118.2-119.5 -91.0 7.7 26.4 -3.4 47.6 211 224 A K T < 5 + 0 0 148 -3,-2.0 2,-2.1 1,-0.2 -3,-0.2 0.748 53.4 161.8 55.6 39.0 27.9 -0.6 45.4 212 225 A K > < + 0 0 50 -5,-2.7 3,-1.3 1,-0.2 -1,-0.2 -0.459 6.5 156.3 -82.7 67.4 31.1 -2.6 44.5 213 226 A T T 3 + 0 0 41 -2,-2.1 -1,-0.2 1,-0.3 -5,-0.1 0.513 56.4 79.4 -77.9 -1.4 31.8 -0.3 41.5 214 227 A Y T 3 S+ 0 0 168 -3,-0.2 -1,-0.3 4,-0.1 2,-0.2 0.490 86.8 78.2 -79.5 -6.0 35.6 -1.2 41.6 215 228 A L S <> S- 0 0 62 -3,-1.3 4,-1.9 1,-0.1 3,-0.2 -0.571 92.8 -52.6 -96.9 165.9 34.5 -4.5 39.7 216 229 A N T 4 S+ 0 0 97 1,-0.3 -1,-0.1 2,-0.2 -2,-0.1 -0.500 115.4 18.7 -75.2 144.7 33.6 -5.0 36.0 217 230 A P T >4 S+ 0 0 1 0, 0.0 3,-1.5 0, 0.0 -1,-0.3 -0.997 126.8 50.6 -85.2 -13.7 31.6 -3.5 34.2 218 231 A W G >4 S+ 0 0 7 1,-0.3 3,-1.6 -3,-0.2 -2,-0.2 0.732 99.3 65.9 -58.0 -33.8 31.5 -0.4 36.5 219 232 A K G 3< S+ 0 0 58 -4,-1.9 -1,-0.3 1,-0.3 -3,-0.1 0.776 99.8 52.7 -60.7 -30.8 35.3 -0.0 36.8 220 233 A K G < S+ 0 0 68 -3,-1.5 2,-0.5 -5,-0.2 -1,-0.3 0.447 95.0 89.2 -83.4 -4.0 35.4 0.8 33.0 221 234 A I S < S- 0 0 13 -3,-1.6 -31,-0.1 -4,-0.2 -35,-0.0 -0.859 80.4-116.9-106.0 133.7 32.8 3.6 33.3 222 235 A D > - 0 0 73 -2,-0.5 4,-2.2 1,-0.1 5,-0.2 -0.213 29.3-112.5 -62.8 149.6 33.6 7.3 34.1 223 236 A S H > S+ 0 0 89 2,-0.2 4,-1.8 1,-0.2 -1,-0.1 0.764 111.8 56.4 -55.5 -36.4 32.1 8.7 37.3 224 237 A A H > S+ 0 0 20 2,-0.2 4,-1.2 1,-0.2 27,-0.4 0.984 114.7 35.2 -68.2 -55.2 29.6 11.1 35.5 225 238 A P H > S+ 0 0 0 0, 0.0 4,-2.1 0, 0.0 -2,-0.2 0.849 116.6 57.5 -66.0 -26.2 27.8 8.4 33.4 226 239 A L H X S+ 0 0 19 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.871 100.8 56.1 -69.2 -33.5 28.2 6.0 36.3 227 240 A A H X S+ 0 0 47 -4,-1.8 4,-0.6 -3,-0.3 -1,-0.2 0.851 108.5 48.6 -64.4 -34.8 26.3 8.5 38.6 228 241 A L H >X S+ 0 0 0 -4,-1.2 4,-1.8 2,-0.2 3,-1.3 0.929 108.5 52.2 -68.1 -47.6 23.4 8.3 36.1 229 242 A L H 3X S+ 0 0 0 -4,-2.1 4,-3.1 1,-0.3 -2,-0.2 0.873 102.9 59.4 -59.6 -34.1 23.5 4.5 36.1 230 243 A H H 3< S+ 0 0 64 -4,-2.2 -1,-0.3 1,-0.2 -2,-0.2 0.757 110.1 43.7 -61.6 -27.9 23.3 4.6 40.0 231 244 A K H << S+ 0 0 83 -3,-1.3 10,-2.1 -4,-0.6 3,-0.3 0.759 118.4 42.2 -88.9 -29.8 19.9 6.5 39.5 232 245 A I H < S+ 0 0 0 -4,-1.8 2,-1.6 1,-0.2 -2,-0.2 0.904 107.9 57.1 -80.2 -50.2 18.6 4.2 36.7 233 246 A L S < S+ 0 0 5 -4,-3.1 2,-0.4 -5,-0.2 -1,-0.2 -0.338 74.1 139.7 -86.8 58.1 19.6 0.8 38.0 234 247 A V - 0 0 40 -2,-1.6 6,-0.2 -3,-0.3 -3,-0.1 -0.877 51.1-141.3 -99.6 125.2 17.6 1.3 41.3 235 248 A E S S+ 0 0 77 -2,-0.4 -71,-0.2 4,-0.1 -1,-0.1 0.891 86.7 73.1 -58.6 -45.4 15.8 -1.9 42.4 236 249 A N S >> S- 0 0 88 1,-0.2 4,-1.2 -73,-0.1 3,-0.8 -0.618 71.3-157.7 -72.4 114.4 12.7 -0.1 43.7 237 250 A P T 34 S+ 0 0 32 0, 0.0 -1,-0.2 0, 0.0 -2,-0.0 0.768 92.5 57.3 -68.5 -22.6 10.8 1.0 40.5 238 251 A S T 34 S+ 0 0 104 1,-0.2 -2,-0.1 -3,-0.0 -3,-0.0 0.765 111.8 41.8 -75.9 -24.0 9.0 3.8 42.6 239 252 A A T <4 S+ 0 0 65 -3,-0.8 -1,-0.2 2,-0.1 3,-0.1 0.593 92.2 111.2 -94.2 -16.2 12.4 5.2 43.6 240 253 A R S < S- 0 0 9 -4,-1.2 -8,-0.2 -6,-0.2 -9,-0.1 -0.281 80.7 -97.2 -60.7 144.0 14.0 4.8 40.1 241 254 A I - 0 0 20 -10,-2.1 2,-0.2 -13,-0.1 -1,-0.1 -0.277 36.9-136.0 -61.3 142.9 14.8 8.0 38.1 242 255 A T > - 0 0 73 -3,-0.1 4,-1.9 1,-0.1 3,-0.2 -0.566 24.7-106.1 -94.6 167.4 12.1 9.0 35.6 243 256 A I H > S+ 0 0 13 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.933 119.4 57.4 -65.3 -44.0 12.9 10.3 32.1 244 257 A P H 4 S+ 0 0 87 0, 0.0 4,-0.2 0, 0.0 -1,-0.2 0.891 112.7 43.6 -51.8 -36.5 12.1 14.0 32.8 245 258 A D H >4 S+ 0 0 70 -3,-0.2 3,-1.1 2,-0.2 4,-0.4 0.832 107.2 58.0 -77.4 -32.6 14.8 13.7 35.6 246 259 A I H >< S+ 0 0 0 -4,-1.9 3,-1.5 1,-0.2 6,-0.2 0.887 101.7 57.9 -58.5 -39.0 17.3 11.7 33.4 247 260 A K T 3< S+ 0 0 89 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.639 106.1 49.4 -66.9 -15.6 17.1 14.8 31.0 248 261 A K T < S+ 0 0 149 -3,-1.1 -1,-0.3 -4,-0.2 -2,-0.2 0.440 85.5 121.9 -99.6 -6.6 18.3 16.9 34.0 249 262 A D <> - 0 0 6 -3,-1.5 4,-1.7 -4,-0.4 5,-0.1 -0.298 68.3-126.8 -64.2 144.4 21.2 14.6 34.8 250 263 A R T 4 S+ 0 0 219 1,-0.2 4,-0.2 2,-0.2 3,-0.1 0.901 108.6 41.6 -59.1 -50.4 24.7 16.1 34.8 251 264 A W T >4 S+ 0 0 0 -27,-0.4 3,-1.6 1,-0.2 -1,-0.2 0.890 109.5 59.4 -66.7 -40.5 26.3 13.6 32.3 252 265 A Y T 34 S+ 0 0 22 1,-0.3 -1,-0.2 -6,-0.2 -2,-0.2 0.880 114.8 37.5 -52.5 -37.4 23.2 13.6 30.1 253 266 A N T 3< S+ 0 0 96 -4,-1.7 -1,-0.3 -3,-0.1 -2,-0.2 0.306 89.3 120.7 -99.1 9.9 23.8 17.4 29.7 254 267 A K < - 0 0 85 -3,-1.6 2,-0.2 -4,-0.2 -3,-0.0 -0.600 67.9-122.8 -78.0 123.7 27.7 17.2 29.6 255 268 A P - 0 0 123 0, 0.0 2,-0.4 0, 0.0 -2,-0.1 -0.504 39.1-178.0 -67.0 125.3 29.1 18.7 26.3 256 269 A L 0 0 49 -2,-0.2 0, 0.0 -164,-0.1 0, 0.0 -0.986 360.0 360.0-130.7 139.2 31.2 15.8 24.8 257 270 A K 0 0 242 -2,-0.4 -166,-0.1 0, 0.0 -164,-0.1 -0.984 360.0 360.0-124.4 360.0 33.3 15.8 21.6