==== 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 11-MAY-11 3RZB . COMPND 2 MOLECULE: CYCLIN-DEPENDENT KINASE 2; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR S.BETZI,R.ALAM,H.HAN,A.BECKER,E.SCHONBRUNN . 282 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14714.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 181 64.2 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 14.2 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 . 21 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 74 26.2 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 1 1 1 1 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 52 0, 0.0 5,-0.2 0, 0.0 33,-0.0 0.000 360.0 360.0 360.0-172.8 105.9 91.5 -48.2 2 2 A E + 0 0 163 3,-0.1 0, 0.0 0, 0.0 0, 0.0 0.545 360.0 55.2-121.5 -21.3 106.3 95.1 -49.3 3 3 A N S S+ 0 0 89 21,-0.1 21,-1.7 20,-0.0 22,-0.6 0.378 106.9 66.6 -92.0 1.9 104.3 95.2 -52.5 4 4 A F E S-A 23 0A 24 19,-0.3 2,-0.7 20,-0.1 19,-0.2 -0.945 70.1-143.7-128.4 148.2 101.3 93.9 -50.5 5 5 A Q E -A 22 0A 70 17,-1.9 17,-1.0 -2,-0.3 2,-0.6 -0.883 26.1-135.2-109.7 97.9 99.1 95.2 -47.8 6 6 A K E -A 21 0A 92 -2,-0.7 15,-0.3 15,-0.2 3,-0.1 -0.354 24.7-177.7 -55.9 103.3 98.2 92.2 -45.5 7 7 A V E - 0 0 61 13,-2.1 2,-0.3 -2,-0.6 -1,-0.2 0.936 59.9 -34.0 -69.8 -49.1 94.5 92.8 -45.0 8 8 A E E -A 20 0A 102 12,-1.4 12,-3.3 -3,-0.1 2,-0.4 -0.971 60.4 -95.0-170.0 157.3 94.0 89.9 -42.6 9 9 A K E +A 19 0A 125 -2,-0.3 10,-0.2 10,-0.2 3,-0.1 -0.675 39.1 170.1 -79.5 129.1 95.1 86.3 -41.7 10 10 A I E + 0 0 74 8,-2.3 2,-0.3 -2,-0.4 9,-0.2 0.519 55.8 11.8-118.6 -8.3 92.8 83.8 -43.4 11 11 A G E -A 18 0A 21 7,-1.4 7,-2.5 2,-0.0 -1,-0.3 -0.984 49.7-151.3-169.2 156.1 94.5 80.5 -42.9 12 12 A E E +A 17 0A 108 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.765 21.5 159.2-122.7 168.4 97.2 78.4 -41.2 13 13 A G E > -A 16 0A 35 3,-0.8 3,-0.7 -2,-0.2 137,-0.0 -0.976 52.7 -99.7-177.1 168.7 99.2 75.3 -42.2 14 14 A T T 3 S+ 0 0 80 -2,-0.3 -1,-0.1 1,-0.2 3,-0.1 0.868 123.2 48.7 -71.0 -33.1 102.3 73.2 -41.6 15 15 A Y T 3 S- 0 0 25 1,-0.2 21,-2.6 21,-0.1 2,-0.3 0.424 125.6 -71.8 -86.9 2.9 103.8 74.8 -44.7 16 16 A G E < -AB 13 35A 10 -3,-0.7 -3,-0.8 19,-0.3 2,-0.4 -0.972 53.8 -58.3 148.6-163.4 103.0 78.4 -43.7 17 17 A V E -AB 12 34A 33 17,-1.6 17,-2.5 -2,-0.3 2,-0.4 -0.955 34.5-146.9-125.3 143.4 100.4 81.2 -43.2 18 18 A V E -AB 11 33A 21 -7,-2.5 -8,-2.3 -2,-0.4 -7,-1.4 -0.933 14.4-169.6-115.4 134.5 98.0 82.6 -45.8 19 19 A Y E -AB 9 32A 50 13,-2.9 13,-3.4 -2,-0.4 2,-0.5 -0.916 28.0-123.8-120.8 146.4 96.9 86.3 -45.8 20 20 A K E +AB 8 31A 51 -12,-3.3 -13,-2.1 -2,-0.3 -12,-1.4 -0.793 50.7 175.8 -82.1 129.1 94.3 88.1 -47.7 21 21 A A E -AB 6 30A 0 9,-2.8 9,-3.3 -2,-0.5 2,-0.5 -0.969 31.7-136.5-141.0 157.5 96.4 90.8 -49.3 22 22 A R E -AB 5 29A 90 -17,-1.0 -17,-1.9 -2,-0.3 2,-1.3 -0.943 27.6-120.7-115.8 128.2 96.1 93.7 -51.7 23 23 A N E > -A 4 0A 22 5,-3.0 4,-3.4 -2,-0.5 -19,-0.3 -0.551 22.5-145.4 -67.9 97.8 98.8 94.3 -54.4 24 24 A K T 4 S+ 0 0 141 -21,-1.7 -1,-0.2 -2,-1.3 -20,-0.1 0.680 94.8 35.9 -37.3 -24.9 99.8 97.9 -53.3 25 25 A L T 4 S+ 0 0 151 -22,-0.6 -1,-0.2 3,-0.1 -2,-0.1 0.882 126.3 27.8 -94.3 -78.9 100.2 98.5 -57.0 26 26 A T T 4 S- 0 0 74 1,-0.1 -2,-0.2 2,-0.1 3,-0.1 0.691 94.3-134.6 -60.5 -20.3 97.7 96.7 -59.2 27 27 A G < + 0 0 38 -4,-3.4 2,-0.2 1,-0.3 -3,-0.1 0.496 51.6 150.6 77.5 2.3 95.2 96.8 -56.3 28 28 A E - 0 0 87 -5,-0.2 -5,-3.0 -6,-0.1 2,-0.5 -0.465 45.4-130.1 -72.9 140.3 94.3 93.2 -56.9 29 29 A V E +B 22 0A 60 -7,-0.2 46,-0.6 -2,-0.2 2,-0.2 -0.781 39.6 164.3 -90.0 127.3 93.2 91.2 -53.9 30 30 A V E -BC 21 74A 2 -9,-3.3 -9,-2.8 -2,-0.5 2,-0.7 -0.805 44.3-105.7-136.9 175.4 95.0 87.9 -53.5 31 31 A A E -BC 20 73A 10 42,-2.8 42,-3.2 -2,-0.2 2,-0.6 -0.947 37.4-161.5-105.7 114.3 95.8 85.1 -51.1 32 32 A L E -BC 19 72A 1 -13,-3.4 -13,-2.9 -2,-0.7 2,-0.6 -0.885 4.1-166.0-106.2 116.3 99.4 85.5 -50.0 33 33 A K E -BC 18 71A 14 38,-3.1 38,-2.6 -2,-0.6 2,-0.7 -0.876 7.9-156.1-104.8 119.6 101.1 82.5 -48.5 34 34 A K E -BC 17 70A 78 -17,-2.5 -17,-1.6 -2,-0.6 36,-0.2 -0.845 25.2-130.4 -93.8 113.8 104.4 82.9 -46.7 35 35 A I E B 16 0A 27 34,-3.4 34,-0.5 -2,-0.7 -19,-0.3 -0.444 360.0 360.0 -70.2 135.5 106.1 79.6 -46.8 36 36 A R 0 0 201 -21,-2.6 -20,-0.1 -2,-0.2 -1,-0.1 0.958 360.0 360.0 -83.7 360.0 107.5 78.2 -43.5 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 0 145 0, 0.0 4,-0.1 0, 0.0 106,-0.0 0.000 360.0 360.0 360.0 178.2 115.8 73.5 -51.4 39 46 A S >> + 0 0 85 2,-0.1 3,-1.5 3,-0.1 4,-1.5 0.743 360.0 60.3-106.8 -44.8 116.0 73.1 -55.2 40 47 A T H 3> S+ 0 0 90 1,-0.3 4,-2.0 2,-0.2 5,-0.1 0.746 100.0 62.1 -56.6 -21.9 113.6 70.1 -55.6 41 48 A A H 3> S+ 0 0 15 2,-0.2 4,-3.1 3,-0.2 -1,-0.3 0.855 99.1 55.4 -71.0 -35.2 111.1 72.5 -54.0 42 49 A I H <> S+ 0 0 78 -3,-1.5 4,-3.9 2,-0.2 5,-0.4 0.984 110.4 41.3 -60.9 -61.4 111.6 74.8 -57.0 43 50 A R H X S+ 0 0 194 -4,-1.5 4,-2.8 1,-0.2 5,-0.2 0.973 116.6 51.6 -47.4 -62.6 110.7 72.2 -59.7 44 51 A E H X S+ 0 0 34 -4,-2.0 4,-1.5 1,-0.2 -1,-0.2 0.854 118.8 35.5 -40.2 -53.3 107.9 71.0 -57.4 45 52 A I H X S+ 0 0 5 -4,-3.1 4,-1.3 2,-0.2 -1,-0.2 0.971 113.4 55.8 -70.4 -55.7 106.5 74.6 -57.0 46 53 A S H X S+ 0 0 49 -4,-3.9 4,-0.7 1,-0.3 -2,-0.2 0.810 106.0 56.2 -47.1 -32.4 107.3 75.8 -60.5 47 54 A L H >< S+ 0 0 105 -4,-2.8 3,-2.6 -5,-0.4 4,-0.5 0.987 98.3 59.2 -63.3 -57.1 105.3 72.8 -61.7 48 55 A L H >< S+ 0 0 28 -4,-1.5 3,-1.4 1,-0.3 11,-0.3 0.773 96.1 64.6 -40.5 -36.2 102.2 73.9 -59.7 49 56 A K H 3< S+ 0 0 57 -4,-1.3 -1,-0.3 1,-0.3 -2,-0.2 0.838 104.3 43.9 -60.9 -35.2 102.3 77.2 -61.7 50 57 A E T << S+ 0 0 146 -3,-2.6 2,-1.4 -4,-0.7 -1,-0.3 0.343 88.1 99.1 -91.2 5.5 101.5 75.3 -64.9 51 58 A L < + 0 0 12 -3,-1.4 2,-0.5 -4,-0.5 8,-0.2 -0.634 54.5 162.6 -93.6 75.5 98.9 73.2 -63.2 52 59 A N + 0 0 81 -2,-1.4 5,-0.1 6,-0.1 -3,-0.0 -0.858 4.4 137.7-104.5 130.6 95.8 75.2 -64.3 53 60 A H > - 0 0 39 3,-0.5 3,-2.1 -2,-0.5 54,-0.0 -0.959 61.0-107.0-162.3 148.3 92.3 73.9 -64.2 54 61 A P T 3 S+ 0 0 91 0, 0.0 80,-0.1 0, 0.0 4,-0.1 0.698 119.4 48.8 -58.0 -17.7 88.9 75.5 -63.2 55 62 A N T 3 S+ 0 0 6 80,-0.1 81,-2.8 78,-0.1 2,-0.4 0.152 97.4 79.4-110.0 19.7 88.9 73.4 -60.0 56 63 A I B < S-e 136 0B 8 -3,-2.1 -3,-0.5 79,-0.3 81,-0.2 -0.994 88.4-113.7-125.6 125.8 92.4 74.2 -58.9 57 64 A V - 0 0 10 79,-2.7 2,-0.2 -2,-0.4 -2,-0.1 -0.374 41.3-115.1 -57.7 125.0 93.2 77.5 -57.1 58 65 A K - 0 0 99 -2,-0.1 16,-2.2 -4,-0.1 2,-0.9 -0.471 15.5-143.0 -70.6 129.5 95.5 79.4 -59.5 59 66 A L E +D 73 0A 5 -11,-0.3 14,-0.3 -2,-0.2 3,-0.1 -0.841 23.1 179.9 -91.1 107.8 99.0 80.1 -58.3 60 67 A L E + 0 0 40 12,-2.4 2,-0.3 -2,-0.9 13,-0.2 0.883 57.6 4.2 -78.6 -45.5 99.7 83.5 -59.8 61 68 A D E -D 72 0A 79 11,-1.5 11,-3.0 2,-0.0 2,-0.5 -0.993 50.7-152.3-146.4 150.9 103.2 84.3 -58.6 62 69 A V E -D 71 0A 49 -2,-0.3 2,-0.6 9,-0.2 9,-0.2 -0.990 19.5-165.7-123.6 115.6 106.1 82.7 -56.8 63 70 A I E +D 70 0A 38 7,-3.2 7,-2.7 -2,-0.5 2,-0.6 -0.920 13.1 176.7-112.1 115.9 108.3 85.2 -55.0 64 71 A H E +D 69 0A 118 -2,-0.6 2,-0.3 5,-0.2 5,-0.2 -0.844 30.2 135.4-116.0 89.1 111.7 84.0 -53.8 65 72 A T E > +D 68 0A 58 3,-1.0 3,-2.2 -2,-0.6 -2,-0.0 -0.835 59.4 17.1-130.5 169.9 113.3 87.1 -52.3 66 73 A E T 3 S- 0 0 163 1,-0.3 -1,-0.1 -2,-0.3 3,-0.1 0.795 129.4 -67.3 34.9 37.8 115.3 88.0 -49.2 67 74 A N T 3 S+ 0 0 146 1,-0.2 2,-0.3 -3,-0.1 -1,-0.3 0.928 112.7 115.3 50.3 52.1 115.7 84.2 -48.9 68 75 A K E < - D 0 65A 115 -3,-2.2 -3,-1.0 2,-0.0 2,-0.5 -0.961 59.8-130.8-143.7 155.3 112.0 83.8 -48.2 69 76 A L E + D 0 64A 37 -34,-0.5 -34,-3.4 -2,-0.3 2,-0.4 -0.948 23.5 174.7-121.8 121.4 109.2 82.1 -50.2 70 77 A Y E -CD 34 63A 20 -7,-2.7 -7,-3.2 -2,-0.5 2,-0.5 -0.959 13.0-159.7-121.8 137.9 105.8 83.7 -51.0 71 78 A L E -CD 33 62A 2 -38,-2.6 -38,-3.1 -2,-0.4 2,-0.6 -0.970 7.3-153.9-118.9 127.5 103.1 82.2 -53.1 72 79 A V E -CD 32 61A 1 -11,-3.0 -12,-2.4 -2,-0.5 -11,-1.5 -0.910 19.4-179.5-105.4 115.7 100.5 84.5 -54.5 73 80 A F E -CD 31 59A 26 -42,-3.2 -42,-2.8 -2,-0.6 -14,-0.2 -0.761 37.6 -95.1-111.8 157.7 97.2 82.7 -55.2 74 81 A E E -C 30 0A 47 -16,-2.2 2,-0.5 -2,-0.3 -44,-0.2 -0.446 50.3-111.4 -65.3 148.9 94.0 84.0 -56.6 75 82 A F - 0 0 53 -46,-0.6 2,-0.3 -2,-0.1 -1,-0.1 -0.747 31.2-159.2 -89.4 126.6 91.7 84.9 -53.7 76 83 A L - 0 0 15 -2,-0.5 53,-0.2 1,-0.1 3,-0.1 -0.689 22.3-119.6-101.3 160.1 88.7 82.6 -53.3 77 84 A H S S- 0 0 68 51,-0.6 2,-0.3 -2,-0.3 52,-0.2 0.833 77.2 -17.8 -74.0 -33.5 85.6 83.8 -51.4 78 85 A Q E -F 128 0B 29 50,-1.5 50,-2.9 204,-0.0 2,-0.3 -0.971 63.6-108.3-165.6 162.2 85.4 81.3 -48.5 79 86 A D E > -F 127 0B 46 -2,-0.3 4,-2.1 48,-0.2 48,-0.2 -0.688 27.7-119.1-101.5 157.7 86.5 77.8 -47.5 80 87 A L H > S+ 0 0 0 46,-3.1 4,-2.9 43,-0.9 5,-0.2 0.820 110.7 61.5 -64.8 -31.0 84.4 74.7 -47.3 81 88 A K H > S+ 0 0 79 42,-1.1 4,-2.4 45,-0.3 5,-0.2 0.977 108.4 42.4 -59.3 -52.4 85.0 74.3 -43.6 82 89 A K H > S+ 0 0 94 1,-0.2 4,-2.9 2,-0.2 -2,-0.2 0.915 114.3 52.0 -60.4 -42.0 83.3 77.7 -42.9 83 90 A F H X S+ 0 0 7 -4,-2.1 4,-1.4 2,-0.2 -1,-0.2 0.920 109.2 49.4 -61.0 -44.9 80.6 77.0 -45.4 84 91 A M H < S+ 0 0 20 -4,-2.9 3,-0.4 2,-0.2 -1,-0.2 0.934 113.0 46.8 -60.5 -45.4 79.8 73.6 -43.7 85 92 A D H >< S+ 0 0 90 -4,-2.4 3,-1.4 1,-0.2 4,-0.2 0.924 111.5 51.4 -61.9 -43.1 79.7 75.2 -40.3 86 93 A A H 3< S+ 0 0 65 -4,-2.9 3,-0.3 1,-0.3 -1,-0.2 0.733 114.4 44.5 -63.9 -24.4 77.5 78.0 -41.7 87 94 A S T 3X S+ 0 0 15 -4,-1.4 4,-3.6 -3,-0.4 3,-0.4 0.233 80.9 109.3-104.3 11.7 75.2 75.3 -43.2 88 95 A A T <4 S+ 0 0 47 -3,-1.4 -1,-0.2 1,-0.2 -2,-0.1 0.734 70.9 56.7 -64.2 -25.7 75.0 73.0 -40.1 89 96 A L T 4 S+ 0 0 171 -3,-0.3 -1,-0.2 -4,-0.2 -2,-0.1 0.902 129.8 11.2 -74.5 -36.4 71.5 73.7 -39.1 90 97 A T T 4 S- 0 0 113 -3,-0.4 -2,-0.2 1,-0.0 -1,-0.1 0.644 104.4-127.2-112.6 -23.2 70.0 72.7 -42.4 91 98 A G < - 0 0 8 -4,-3.6 -3,-0.1 -7,-0.2 92,-0.1 0.073 36.6 -64.5 88.0 155.0 72.9 71.0 -44.2 92 99 A I - 0 0 12 90,-0.6 5,-0.1 1,-0.1 -8,-0.0 -0.595 65.5-101.0 -74.6 132.5 74.3 71.7 -47.6 93 100 A P >> - 0 0 82 0, 0.0 4,-2.2 0, 0.0 3,-1.1 -0.298 29.2-121.4 -54.7 137.1 71.6 70.9 -50.2 94 101 A L H 3> S+ 0 0 65 1,-0.3 4,-3.1 2,-0.2 5,-0.2 0.873 110.8 56.8 -50.5 -42.5 72.4 67.5 -51.8 95 102 A P H 3> S+ 0 0 67 0, 0.0 4,-2.3 0, 0.0 181,-0.4 0.879 109.8 45.5 -60.2 -32.4 72.6 68.9 -55.3 96 103 A L H <> S+ 0 0 5 -3,-1.1 4,-2.7 2,-0.2 -2,-0.2 0.872 111.1 52.4 -75.6 -37.2 75.3 71.4 -54.2 97 104 A I H X S+ 0 0 4 -4,-2.2 4,-2.7 2,-0.2 5,-0.2 0.945 112.6 46.3 -60.5 -44.6 77.1 68.6 -52.3 98 105 A K H X S+ 0 0 13 -4,-3.1 4,-2.8 1,-0.2 5,-0.2 0.924 111.2 51.1 -64.9 -42.7 77.0 66.6 -55.6 99 106 A S H X S+ 0 0 5 -4,-2.3 4,-2.4 -5,-0.2 -1,-0.2 0.925 112.6 47.0 -59.8 -44.3 78.2 69.5 -57.6 100 107 A Y H X S+ 0 0 0 -4,-2.7 4,-2.6 2,-0.2 5,-0.2 0.935 112.6 47.9 -63.7 -48.0 81.1 70.1 -55.3 101 108 A L H X S+ 0 0 0 -4,-2.7 4,-2.4 1,-0.2 -2,-0.2 0.940 112.6 49.9 -57.2 -47.5 82.1 66.4 -55.2 102 109 A F H X S+ 0 0 51 -4,-2.8 4,-1.7 1,-0.2 -1,-0.2 0.909 112.7 46.5 -58.4 -44.6 81.9 66.2 -59.0 103 110 A Q H X S+ 0 0 12 -4,-2.4 4,-2.5 -5,-0.2 -1,-0.2 0.895 111.3 51.0 -67.6 -39.4 84.1 69.4 -59.4 104 111 A L H X S+ 0 0 0 -4,-2.6 4,-2.3 1,-0.2 -1,-0.2 0.869 109.0 51.8 -66.1 -36.6 86.6 68.2 -56.8 105 112 A L H X S+ 0 0 0 -4,-2.4 4,-3.2 -5,-0.2 -1,-0.2 0.866 108.6 51.4 -66.5 -35.7 86.9 64.9 -58.7 106 113 A Q H X S+ 0 0 64 -4,-1.7 4,-2.2 2,-0.2 -2,-0.2 0.940 111.1 48.0 -65.1 -45.8 87.5 66.8 -61.9 107 114 A G H X S+ 0 0 0 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.877 115.3 44.7 -62.0 -38.0 90.2 68.8 -60.2 108 115 A L H X S+ 0 0 0 -4,-2.3 4,-3.4 2,-0.2 5,-0.3 0.921 108.9 55.2 -73.7 -42.1 91.8 65.6 -58.8 109 116 A A H X S+ 0 0 25 -4,-3.2 4,-1.6 1,-0.2 -2,-0.2 0.906 112.0 46.4 -55.1 -39.4 91.5 63.7 -62.1 110 117 A F H X S+ 0 0 47 -4,-2.2 4,-1.0 2,-0.2 -2,-0.2 0.952 114.1 45.9 -67.3 -50.9 93.4 66.6 -63.6 111 118 A C H ><>S+ 0 0 0 -4,-2.4 5,-2.9 1,-0.2 3,-0.9 0.945 114.9 47.7 -55.6 -51.9 96.1 66.7 -60.8 112 119 A H H ><5S+ 0 0 29 -4,-3.4 3,-1.1 1,-0.3 -1,-0.2 0.774 106.9 55.4 -63.1 -31.1 96.5 62.9 -60.9 113 120 A S H 3<5S+ 0 0 85 -4,-1.6 -1,-0.3 -5,-0.3 -2,-0.2 0.719 110.1 48.2 -75.0 -19.2 96.8 62.8 -64.7 114 121 A H T <<5S- 0 0 103 -4,-1.0 -1,-0.3 -3,-0.9 -2,-0.2 0.130 122.3-110.6-104.0 19.8 99.6 65.3 -64.3 115 122 A R T < 5S+ 0 0 219 -3,-1.1 2,-0.5 1,-0.2 -3,-0.2 0.766 73.1 137.0 56.7 34.6 101.2 63.1 -61.6 116 123 A V < - 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0 0 6 -4,-2.3 24,-0.2 -5,-0.5 -1,-0.2 0.150 44.9 -67.9 94.6 144.6 86.1 46.8 -40.0 207 221 A T - 0 0 19 22,-2.6 24,-0.1 -4,-0.1 -8,-0.0 -0.536 62.3-120.1 -67.7 127.0 89.7 45.9 -39.2 208 222 A P + 0 0 2 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.305 36.6 178.0 -68.1 152.4 91.4 45.2 -42.5 209 223 A D > - 0 0 74 -3,-0.0 4,-2.5 7,-0.0 3,-0.2 -0.815 48.5 -81.8-140.8-178.5 92.9 41.8 -43.2 210 224 A E T 4 S+ 0 0 77 -2,-0.3 6,-0.0 1,-0.2 0, 0.0 0.742 121.7 62.2 -62.9 -23.1 94.7 40.1 -46.0 211 225 A V T 4 S+ 0 0 118 2,-0.2 -1,-0.2 1,-0.2 0, 0.0 0.965 117.5 24.4 -67.4 -52.4 91.3 39.2 -47.7 212 226 A V T 4 S+ 0 0 66 1,-0.2 44,-0.5 -3,-0.2 -2,-0.2 0.731 138.1 29.9 -86.6 -20.9 90.2 42.8 -48.2 213 227 A W S >< S- 0 0 11 -4,-2.5 3,-2.6 42,-0.1 4,-0.3 -0.638 77.8-152.4-140.8 81.7 93.6 44.3 -48.3 214 228 A P T 3 S+ 0 0 75 0, 0.0 -4,-0.1 0, 0.0 -3,-0.1 -0.298 86.4 19.2 -55.2 124.2 96.4 42.0 -49.6 215 229 A G T > S+ 0 0 29 -2,-0.1 3,-1.8 41,-0.0 4,-0.2 0.247 86.4 118.3 99.8 -12.6 99.6 43.1 -47.9 216 230 A V G X S+ 0 0 0 -3,-2.6 3,-1.9 1,-0.3 6,-0.1 0.879 71.7 56.4 -57.1 -40.9 98.1 45.0 -45.0 217 231 A T G 3 S+ 0 0 60 -4,-0.3 -1,-0.3 1,-0.3 -7,-0.0 0.565 104.5 55.4 -69.9 -5.2 99.6 42.8 -42.4 218 232 A S G < S+ 0 0 101 -3,-1.8 -1,-0.3 3,-0.0 -2,-0.2 0.329 81.1 124.0-104.3 3.2 103.1 43.5 -43.8 219 233 A M S X S- 0 0 43 -3,-1.9 3,-2.0 -4,-0.2 -57,-0.1 -0.367 74.1-113.4 -65.9 143.6 102.6 47.3 -43.5 220 234 A P T 3 S+ 0 0 81 0, 0.0 -58,-0.2 0, 0.0 -1,-0.1 0.852 113.3 30.4 -44.7 -49.6 105.2 49.2 -41.4 221 235 A D T 3 S+ 0 0 72 -60,-2.9 2,-0.3 2,-0.1 -59,-0.2 0.241 88.8 124.0-100.4 16.3 103.0 50.1 -38.6 222 236 A Y < - 0 0 29 -3,-2.0 3,-0.1 -61,-0.3 -5,-0.0 -0.583 43.0-162.1 -77.0 135.7 100.6 47.2 -38.7 223 237 A K > - 0 0 100 -2,-0.3 3,-2.6 1,-0.1 -2,-0.1 -0.977 22.4-147.0-121.7 128.3 100.3 45.3 -35.4 224 238 A P T 3 S+ 0 0 102 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.801 102.8 67.3 -59.2 -23.9 98.9 41.7 -35.2 225 239 A S T 3 S+ 0 0 104 -3,-0.1 3,-0.1 2,-0.0 -3,-0.0 0.427 71.7 124.8 -77.5 0.7 97.7 43.0 -31.9 226 240 A F S < S- 0 0 9 -3,-2.6 -19,-0.0 1,-0.1 -4,-0.0 -0.371 73.5-102.4 -59.7 138.9 95.3 45.4 -33.5 227 241 A P - 0 0 52 0, 0.0 2,-0.9 0, 0.0 -1,-0.1 -0.294 30.6-125.2 -62.0 148.8 91.7 44.9 -32.2 228 242 A K + 0 0 155 -3,-0.1 2,-0.3 -22,-0.1 -25,-0.0 -0.804 34.7 179.3-101.9 97.1 89.5 42.9 -34.7 229 243 A W - 0 0 78 -2,-0.9 -22,-2.6 -21,-0.1 2,-0.1 -0.735 25.3-123.1 -98.3 144.6 86.4 45.0 -35.4 230 244 A A - 0 0 76 -2,-0.3 -24,-0.4 -24,-0.2 2,-0.2 -0.475 35.8 -98.2 -81.4 154.3 83.6 43.9 -37.7 231 245 A R - 0 0 121 -26,-0.2 2,-0.3 -2,-0.1 -26,-0.2 -0.534 38.0-127.7 -73.6 139.2 82.6 46.2 -40.6 232 246 A Q - 0 0 73 -28,-2.8 2,-0.1 -2,-0.2 5,-0.1 -0.647 31.0 -96.5 -88.8 145.1 79.6 48.3 -39.8 233 247 A D >> - 0 0 108 -2,-0.3 3,-1.6 1,-0.1 4,-0.6 -0.406 31.5-133.8 -60.8 131.6 76.7 48.3 -42.2 234 248 A F H >> S+ 0 0 24 1,-0.3 4,-1.6 2,-0.2 3,-0.8 0.757 98.7 70.5 -59.5 -30.0 77.1 51.3 -44.5 235 249 A S H 34 S+ 0 0 49 1,-0.3 -1,-0.3 2,-0.2 6,-0.1 0.712 100.5 50.1 -62.5 -19.0 73.5 52.5 -44.2 236 250 A K H <4 S+ 0 0 134 -3,-1.6 -1,-0.3 2,-0.1 -2,-0.2 0.707 104.3 60.6 -88.9 -22.8 74.3 53.4 -40.7 237 251 A V H << S+ 0 0 24 -3,-0.8 -2,-0.2 -4,-0.6 -3,-0.1 0.921 126.2 6.3 -71.5 -48.1 77.4 55.4 -41.8 238 252 A V S >< S+ 0 0 0 -4,-1.6 3,-1.8 1,-0.1 -1,-0.2 -0.590 73.9 174.4-136.4 70.3 75.8 58.0 -44.0 239 253 A P T 3 S+ 0 0 83 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.806 74.1 52.8 -50.9 -37.2 72.0 57.5 -43.6 240 254 A P T 3 S+ 0 0 86 0, 0.0 2,-0.4 0, 0.0 -5,-0.0 0.612 87.5 98.0 -80.1 -3.7 70.8 60.4 -45.7 241 255 A L S < S- 0 0 3 -3,-1.8 -3,-0.1 -6,-0.1 -61,-0.0 -0.651 75.7-125.3 -84.7 133.8 72.9 59.4 -48.7 242 256 A D > - 0 0 63 -2,-0.4 4,-2.8 1,-0.1 3,-0.3 -0.248 33.5 -95.2 -70.0 166.0 71.0 57.5 -51.4 243 257 A E H > S+ 0 0 120 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.806 124.7 54.0 -55.2 -35.0 72.3 54.2 -52.6 244 258 A D H > S+ 0 0 71 2,-0.2 4,-2.3 1,-0.2 27,-0.3 0.939 111.7 46.3 -64.2 -45.7 74.2 55.6 -55.6 245 259 A G H > S+ 0 0 0 -3,-0.3 4,-2.8 1,-0.2 -2,-0.2 0.914 113.4 48.8 -61.5 -44.1 75.9 58.0 -53.2 246 260 A R H X S+ 0 0 44 -4,-2.8 4,-2.4 2,-0.2 -1,-0.2 0.885 109.9 50.8 -65.2 -37.6 76.7 55.2 -50.8 247 261 A S H X S+ 0 0 37 -4,-2.6 4,-1.6 -5,-0.2 -2,-0.2 0.927 112.7 46.5 -67.5 -39.9 78.0 52.9 -53.5 248 262 A L H X S+ 0 0 0 -4,-2.3 4,-1.6 1,-0.2 -2,-0.2 0.945 112.5 51.2 -64.2 -46.6 80.4 55.6 -54.8 249 263 A L H X S+ 0 0 0 -4,-2.8 4,-1.3 1,-0.2 3,-0.3 0.914 107.1 52.5 -56.8 -44.3 81.4 56.4 -51.2 250 264 A S H < S+ 0 0 30 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.873 108.9 51.2 -62.6 -32.6 82.2 52.8 -50.5 251 265 A Q H >< S+ 0 0 74 -4,-1.6 10,-2.3 1,-0.2 3,-0.6 0.796 109.1 49.8 -75.5 -25.6 84.4 52.7 -53.6 252 266 A M H 3< S+ 0 0 0 -4,-1.6 -76,-0.2 -3,-0.3 -1,-0.2 0.676 113.2 48.7 -81.2 -19.3 86.3 55.9 -52.4 253 267 A L T 3< S+ 0 0 1 -4,-1.3 -1,-0.2 -5,-0.2 -2,-0.2 0.076 75.0 137.8-109.6 21.4 86.8 54.3 -49.0 254 268 A H < - 0 0 65 -3,-0.6 6,-0.2 1,-0.1 -3,-0.1 -0.461 54.4-135.0 -65.1 139.4 88.1 50.8 -50.0 255 269 A Y S S+ 0 0 14 -2,-0.1 -97,-0.2 -50,-0.1 -1,-0.1 0.944 88.0 75.6 -62.9 -48.1 91.0 49.9 -47.8 256 270 A D S >> S- 0 0 14 -44,-0.5 3,-2.0 1,-0.2 4,-1.7 -0.544 74.1-149.3 -71.9 115.1 93.2 48.6 -50.7 257 271 A P T 34 S+ 0 0 23 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.827 99.5 56.4 -52.1 -33.7 94.6 51.7 -52.5 258 272 A N T 34 S+ 0 0 149 1,-0.2 -2,-0.1 -3,-0.0 -3,-0.0 0.685 109.7 43.0 -74.2 -19.2 94.6 49.6 -55.6 259 273 A K T <4 S+ 0 0 93 -3,-2.0 -1,-0.2 2,-0.1 3,-0.1 0.649 89.6 107.4 -96.6 -18.8 90.9 48.8 -55.3 260 274 A R S < S- 0 0 13 -4,-1.7 -8,-0.2 -6,-0.2 -9,-0.1 -0.342 82.2-102.4 -63.9 134.3 89.9 52.4 -54.4 261 275 A I - 0 0 21 -10,-2.3 2,-0.2 -13,-0.2 -1,-0.1 -0.229 32.8-122.9 -60.3 147.1 88.1 54.1 -57.3 262 276 A S > - 0 0 62 1,-0.1 4,-2.4 -3,-0.1 5,-0.2 -0.487 21.3-114.6 -86.2 163.3 90.1 56.6 -59.4 263 277 A A H > S+ 0 0 3 2,-0.2 4,-1.7 1,-0.2 -154,-0.1 0.920 118.1 51.0 -63.7 -40.5 88.9 60.2 -59.7 264 278 A K H > S+ 0 0 174 1,-0.2 4,-0.6 2,-0.2 -1,-0.2 0.934 112.3 44.4 -62.4 -46.2 88.3 59.5 -63.5 265 279 A A H >4 S+ 0 0 48 1,-0.2 3,-0.9 2,-0.2 -1,-0.2 0.867 109.3 57.8 -67.0 -34.0 86.3 56.4 -62.8 266 280 A A H >< S+ 0 0 0 -4,-2.4 3,-1.6 1,-0.3 6,-0.2 0.854 98.0 61.2 -64.1 -35.1 84.4 58.2 -60.0 267 281 A L H 3< S+ 0 0 43 -4,-1.7 -1,-0.3 1,-0.3 -2,-0.2 0.758 102.9 50.4 -64.9 -22.9 83.3 60.9 -62.5 268 282 A A T << S+ 0 0 84 -3,-0.9 -1,-0.3 -4,-0.6 -2,-0.2 0.394 83.9 123.4 -94.5 1.7 81.5 58.2 -64.6 269 283 A H S X S- 0 0 18 -3,-1.6 3,-2.3 -4,-0.2 4,-0.1 -0.397 74.5-119.1 -66.1 140.9 79.7 56.9 -61.5 270 284 A P G > S+ 0 0 66 0, 0.0 3,-1.7 0, 0.0 4,-0.3 0.661 106.6 78.2 -51.3 -22.3 75.8 56.9 -61.8 271 285 A F G 3 S+ 0 0 1 -27,-0.3 3,-0.4 1,-0.3 -26,-0.1 0.848 94.2 48.4 -59.2 -33.6 75.7 59.2 -58.8 272 286 A F G X S+ 0 0 11 -3,-2.3 3,-1.6 -6,-0.2 -1,-0.3 0.253 77.3 105.5 -91.0 9.3 76.6 62.1 -61.1 273 287 A Q T < S+ 0 0 176 -3,-1.7 -1,-0.2 1,-0.3 -2,-0.1 0.911 92.5 31.9 -53.9 -45.1 74.0 61.3 -63.8 274 288 A D T 3 S+ 0 0 104 -3,-0.4 -1,-0.3 -4,-0.3 -2,-0.1 0.042 87.5 149.0-102.6 24.1 71.9 64.2 -62.7 275 289 A V < + 0 0 40 -3,-1.6 2,-0.2 -177,-0.1 -179,-0.1 -0.322 17.0 171.4 -63.3 142.7 74.6 66.5 -61.5 276 290 A T - 0 0 81 -181,-0.4 -2,-0.0 -2,-0.0 -1,-0.0 -0.750 37.1-111.2-137.0 178.6 74.0 70.3 -61.8 277 291 A K - 0 0 126 -2,-0.2 -181,-0.1 -178,-0.0 -144,-0.1 -0.702 38.0-176.3-123.2 81.6 75.8 73.4 -60.7 278 292 A P - 0 0 35 0, 0.0 -2,-0.0 0, 0.0 0, 0.0 -0.214 28.3-112.5 -69.6 166.0 73.7 75.2 -58.0 279 293 A V - 0 0 110 -147,-0.0 -148,-0.1 3,-0.0 2,-0.1 -0.843 29.0-132.8 -98.1 131.9 74.6 78.5 -56.5 280 294 A P - 0 0 9 0, 0.0 2,-1.0 0, 0.0 -148,-0.0 -0.472 15.7-120.3 -82.3 162.0 75.6 78.4 -52.8 281 295 A H - 0 0 144 -2,-0.1 2,-0.4 2,-0.0 -151,-0.0 -0.872 41.4-171.4 -98.8 103.4 74.2 81.0 -50.4 282 296 A L - 0 0 23 -2,-1.0 2,-0.7 -152,-0.1 -199,-0.0 -0.830 21.0-157.6-102.5 133.4 77.4 82.6 -49.2 283 297 A R 0 0 205 -2,-0.4 -197,-0.0 1,-0.2 -2,-0.0 -0.930 360.0 360.0-106.7 108.2 77.6 85.0 -46.3 284 298 A L 0 0 161 -2,-0.7 -1,-0.2 -206,-0.0 0, 0.0 0.829 360.0 360.0-100.8 360.0 80.8 87.0 -46.9