==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=17-APR-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 31-MAY-07 2V1Z . COMPND 2 MOLECULE: BETA-LACTAMASE TEM; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR C.EVRARD,H.BARRIOS,P.MATHONET,P.SOUMILLION,J.FASTREZ,J.P.DEC . 270 1 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11597.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 179 66.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 38 14.1 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 . 0 0.0 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 . 2 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 89 33.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 2.2 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 0 0 0 0 0 0 2 1 1 1 2 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 0 2 0 1 0 0 1 2 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 0 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 P > 0 0 104 0, 0.0 4,-2.2 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -40.4 32.9 3.1 27.0 2 2 A E H > + 0 0 96 2,-0.2 4,-2.0 1,-0.2 5,-0.1 0.924 360.0 44.0 -59.6 -50.1 33.5 6.9 26.5 3 3 A T H > S+ 0 0 2 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.917 114.0 52.6 -60.4 -39.6 29.9 7.7 25.3 4 4 A L H > S+ 0 0 54 1,-0.2 4,-2.1 2,-0.2 -2,-0.2 0.866 106.5 52.3 -65.6 -35.3 28.5 5.4 28.0 5 5 A V H X S+ 0 0 99 -4,-2.2 4,-2.3 2,-0.2 -1,-0.2 0.931 110.8 48.3 -61.4 -43.6 30.5 7.3 30.6 6 6 A K H X S+ 0 0 26 -4,-2.0 4,-2.9 2,-0.2 -2,-0.2 0.903 109.0 52.2 -66.3 -39.2 29.0 10.6 29.3 7 7 A V H X S+ 0 0 0 -4,-2.6 4,-2.2 1,-0.2 -1,-0.2 0.923 111.1 47.4 -64.3 -43.4 25.5 9.1 29.4 8 8 A K H X S+ 0 0 125 -4,-2.1 4,-2.3 2,-0.2 -1,-0.2 0.887 112.4 49.6 -60.8 -42.0 25.9 8.1 33.0 9 9 A D H X S+ 0 0 72 -4,-2.3 4,-2.7 2,-0.2 -2,-0.2 0.914 108.9 53.4 -62.9 -41.9 27.3 11.5 33.9 10 10 A A H X S+ 0 0 0 -4,-2.9 4,-2.8 2,-0.2 -2,-0.2 0.923 110.3 46.5 -55.6 -47.0 24.3 13.1 32.1 11 11 A E H X S+ 0 0 18 -4,-2.2 4,-2.4 1,-0.2 5,-0.3 0.917 111.2 51.9 -66.4 -42.0 21.9 11.0 34.2 12 12 A D H X S+ 0 0 73 -4,-2.3 4,-2.2 1,-0.2 -1,-0.2 0.947 113.6 44.1 -60.3 -46.5 23.8 11.8 37.4 13 13 A Q H < S+ 0 0 61 -4,-2.7 4,-0.3 1,-0.2 -2,-0.2 0.933 118.6 42.3 -62.9 -46.5 23.7 15.6 36.6 14 14 A L H < S+ 0 0 5 -4,-2.8 233,-0.6 -5,-0.2 234,-0.4 0.772 125.6 31.2 -74.7 -26.4 20.0 15.6 35.6 15 15 A a H >< S+ 0 0 18 -4,-2.4 3,-2.5 -5,-0.2 4,-0.4 0.664 82.7 99.9-108.7 -24.1 18.7 13.3 38.4 16 16 A R T 3< S+ 0 0 210 -4,-2.2 3,-0.2 -5,-0.3 -3,-0.1 0.822 104.7 19.5 -29.8 -56.7 20.8 13.8 41.5 17 17 A T T 3 S+ 0 0 77 -4,-0.3 -1,-0.3 1,-0.1 -2,-0.1 -0.060 88.8 113.3-115.1 33.6 18.2 16.1 43.1 18 18 A S < - 0 0 9 -3,-2.5 -1,-0.1 2,-0.1 -2,-0.1 0.798 58.5-154.3 -70.5 -31.9 15.0 15.2 41.1 19 19 A H + 0 0 159 -4,-0.4 -3,-0.1 -3,-0.2 -2,-0.1 0.832 69.9 65.9 55.8 31.8 13.3 13.7 44.2 20 20 A R S S- 0 0 58 -5,-0.2 -1,-0.1 225,-0.1 -2,-0.1 -0.935 108.1 -56.1-165.3 163.2 11.2 11.6 41.8 21 21 A P + 0 0 55 0, 0.0 2,-0.3 0, 0.0 134,-0.0 -0.164 65.6 168.6 -49.0 130.4 11.8 8.8 39.3 22 22 A a + 0 0 20 223,-0.1 2,-0.3 132,-0.1 223,-0.2 -0.991 3.4 151.1-151.6 135.7 14.4 10.0 36.9 23 23 A R E -A 244 0A 32 221,-2.1 221,-1.9 -2,-0.3 2,-0.4 -0.991 31.7-136.7-159.5 163.5 16.6 8.3 34.2 24 24 A V E -A 243 0A 2 -2,-0.3 2,-0.4 219,-0.2 219,-0.2 -0.968 20.8-165.7-122.1 141.1 18.4 8.6 30.9 25 25 A G E +A 242 0A 0 217,-3.1 217,-2.5 -2,-0.4 2,-0.3 -0.979 10.0 172.2-128.1 146.7 18.2 5.9 28.2 26 26 A Y E +AB 241 40A 0 14,-2.7 14,-2.8 -2,-0.4 2,-0.3 -0.996 8.4 172.2-152.8 141.3 20.4 5.5 25.1 27 27 A I E -AB 240 39A 0 213,-1.9 213,-2.3 -2,-0.3 2,-0.4 -0.986 12.0-162.2-150.5 145.8 21.0 3.0 22.3 28 28 A E E -AB 239 38A 8 10,-2.4 9,-2.6 -2,-0.3 10,-1.4 -0.999 16.1-173.3-126.8 121.7 23.1 3.0 19.1 29 29 A L E -AB 238 36A 1 209,-2.4 209,-2.2 -2,-0.4 2,-0.5 -0.903 31.5-114.7-112.1 146.7 22.3 0.5 16.3 30 30 A D E > -A 237 0A 45 5,-3.1 4,-2.2 -2,-0.3 207,-0.2 -0.660 28.2-146.7 -71.3 123.9 24.0 -0.4 13.1 31 31 A L T 4 S+ 0 0 14 205,-2.4 -1,-0.2 -2,-0.5 206,-0.2 0.921 91.3 44.2 -62.9 -45.8 21.5 0.7 10.4 32 32 A N T 4 S+ 0 0 142 204,-0.5 -1,-0.2 1,-0.2 205,-0.1 0.921 129.5 21.6 -67.9 -46.7 22.3 -2.0 7.9 33 33 A S T 4 S- 0 0 63 2,-0.1 -2,-0.2 0, 0.0 -1,-0.2 0.672 92.0-128.7 -98.4 -24.6 22.6 -5.0 10.2 34 34 A G < + 0 0 20 -4,-2.2 -3,-0.1 1,-0.3 2,-0.1 0.436 50.4 159.4 85.2 2.0 20.5 -3.9 13.3 35 35 A K - 0 0 138 -6,-0.1 -5,-3.1 1,-0.1 2,-0.6 -0.374 45.5-121.9 -62.0 131.0 23.5 -4.9 15.5 36 36 A I E -B 29 0A 88 -7,-0.2 -7,-0.2 1,-0.2 3,-0.1 -0.651 29.7-177.4 -72.7 115.7 23.3 -3.2 18.9 37 37 A L E - 0 0 65 -9,-2.6 2,-0.3 -2,-0.6 -8,-0.2 0.850 63.0 -23.1 -86.6 -38.8 26.6 -1.2 19.2 38 38 A E E -B 28 0A 37 -10,-1.4 -10,-2.4 -35,-0.0 -1,-0.4 -0.947 62.7-177.1-169.6 157.4 26.1 0.2 22.7 39 39 A S E -B 27 0A 41 -2,-0.3 2,-0.3 -12,-0.2 -12,-0.2 -0.988 18.9-157.9-159.2 160.9 23.3 1.0 25.1 40 40 A F E S-B 26 0A 39 -14,-2.8 -14,-2.7 -2,-0.3 -2,-0.0 -0.953 88.7 -14.6-148.8 118.7 22.3 2.4 28.5 41 41 A R S > S+ 0 0 84 -2,-0.3 3,-1.6 -16,-0.2 123,-0.1 0.870 78.4 168.7 48.2 49.3 19.0 1.3 30.1 42 42 A P T 3 S+ 0 0 36 0, 0.0 122,-2.4 0, 0.0 123,-0.4 0.716 70.9 44.0 -61.2 -28.1 17.8 -0.1 26.7 43 43 A E T 3 S+ 0 0 147 120,-0.2 2,-0.3 119,-0.1 -2,-0.1 0.108 88.4 104.2-111.2 21.8 14.8 -1.8 28.2 44 44 A E S < S- 0 0 70 -3,-1.6 2,-0.3 1,-0.0 120,-0.1 -0.739 72.2-113.1 -95.5 152.5 13.5 0.9 30.5 45 45 A R + 0 0 43 -2,-0.3 117,-0.2 117,-0.2 110,-0.1 -0.596 34.4 174.0 -92.7 144.8 10.4 2.9 29.5 46 46 A F E -E 161 0B 0 115,-2.4 115,-2.1 -2,-0.3 2,-0.1 -0.991 40.7 -95.7-138.1 148.5 10.3 6.6 28.6 47 47 A P E -E 160 0B 12 0, 0.0 113,-0.3 0, 0.0 196,-0.2 -0.403 27.9-148.6 -59.7 132.4 7.5 8.9 27.3 48 48 A M > + 0 0 2 111,-2.3 3,-1.9 101,-0.2 112,-0.1 0.803 27.2 176.1 -69.3 -35.3 7.8 9.2 23.5 49 49 A M G > S- 0 0 0 110,-0.5 3,-1.9 100,-0.4 4,-0.2 -0.218 71.5 -15.6 52.2-143.5 6.5 12.7 23.4 50 50 A S G > S+ 0 0 8 1,-0.3 3,-1.9 167,-0.2 4,-0.3 0.615 121.0 85.2 -68.6 -7.8 6.7 14.0 19.8 51 51 A T G X> S+ 0 0 0 -3,-1.9 3,-1.2 1,-0.3 4,-0.6 0.813 78.0 70.9 -60.2 -22.5 9.1 11.2 18.7 52 52 A F H <> S+ 0 0 0 -3,-1.9 4,-2.4 1,-0.2 3,-0.3 0.733 78.2 78.9 -60.5 -24.2 5.9 9.2 18.2 53 53 A K H <> S+ 0 0 0 -3,-1.9 4,-2.1 1,-0.2 -1,-0.2 0.783 87.8 55.1 -63.6 -26.0 5.1 11.3 15.1 54 54 A V H <> S+ 0 0 0 -3,-1.2 4,-1.8 -4,-0.3 -1,-0.2 0.920 109.1 46.5 -65.0 -45.5 7.5 9.4 13.0 55 55 A L H X S+ 0 0 0 -4,-0.6 4,-2.2 -3,-0.3 -2,-0.2 0.904 110.3 55.8 -62.8 -40.3 5.8 6.1 13.9 56 56 A L H X S+ 0 0 0 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.936 109.1 44.7 -55.4 -53.0 2.4 7.9 13.1 57 57 A b H X S+ 0 0 0 -4,-2.1 4,-2.8 2,-0.2 -1,-0.2 0.824 107.9 59.0 -69.5 -25.4 3.5 8.8 9.6 58 58 A G H X S+ 0 0 0 -4,-1.8 4,-2.1 2,-0.2 -1,-0.2 0.931 107.7 47.1 -58.1 -48.1 4.9 5.3 9.2 59 59 A A H X S+ 0 0 5 -4,-2.2 4,-1.8 2,-0.2 -2,-0.2 0.904 112.3 49.6 -62.1 -42.6 1.3 4.1 9.8 60 60 A V H X S+ 0 0 1 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.949 110.6 49.5 -61.0 -46.3 -0.1 6.6 7.4 61 61 A L H X S+ 0 0 1 -4,-2.8 4,-2.8 1,-0.2 -2,-0.2 0.858 106.1 57.0 -64.6 -35.2 2.4 5.6 4.7 62 62 A S H X S+ 0 0 36 -4,-2.1 4,-1.5 2,-0.2 -1,-0.2 0.907 108.1 47.4 -60.8 -43.9 1.5 2.0 5.2 63 63 A R H <>S+ 0 0 68 -4,-1.8 5,-2.7 2,-0.2 6,-0.7 0.920 110.8 51.6 -62.8 -41.1 -2.1 2.9 4.5 64 64 A I H ><5S+ 0 0 31 -4,-2.4 3,-1.9 1,-0.2 -2,-0.2 0.959 108.7 50.6 -60.2 -46.4 -1.0 4.8 1.4 65 65 A D H 3<5S+ 0 0 56 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.833 109.4 51.7 -56.7 -37.1 1.0 1.9 0.2 66 66 A A T 3<5S- 0 0 64 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.395 118.3-112.7 -82.2 0.3 -2.1 -0.3 0.7 67 67 A G T < 5S+ 0 0 59 -3,-1.9 -3,-0.2 -4,-0.4 -2,-0.1 0.646 90.6 112.8 73.4 19.3 -4.3 2.1 -1.4 68 68 A Q S - 0 0 101 -2,-0.3 3,-1.6 1,-0.1 29,-0.4 -0.999 15.4-139.2-129.8 134.3 -3.5 9.3 -0.6 71 71 A L T 3 S+ 0 0 37 -2,-0.4 29,-2.7 1,-0.3 30,-0.4 0.859 107.5 50.4 -51.9 -37.8 -0.6 11.7 0.0 72 72 A G T 3 S+ 0 0 48 27,-0.2 -1,-0.3 26,-0.2 2,-0.2 0.464 76.7 123.9 -87.9 2.4 -2.7 14.4 -1.8 73 73 A R < - 0 0 91 -3,-1.6 26,-1.7 25,-0.1 2,-0.4 -0.460 56.7-136.8 -67.1 128.4 -5.9 14.0 0.1 74 74 A R E -F 98 0C 116 24,-0.2 2,-0.4 -2,-0.2 24,-0.3 -0.757 16.3-164.2 -94.5 132.7 -6.9 17.4 1.6 75 75 A I E -F 97 0C 23 22,-2.8 22,-2.4 -2,-0.4 2,-0.3 -0.939 2.9-160.5-116.4 128.6 -8.3 17.6 5.2 76 76 A H + 0 0 115 -2,-0.4 2,-0.3 20,-0.2 17,-0.1 -0.764 14.6 171.8-105.8 157.0 -10.1 20.6 6.5 77 77 A Y - 0 0 22 16,-0.3 2,-0.2 -2,-0.3 19,-0.1 -0.951 25.9-107.8-158.8 171.3 -10.6 21.5 10.1 78 78 A S > - 0 0 54 -2,-0.3 3,-1.8 1,-0.1 4,-0.4 -0.640 30.1-110.8-108.8 157.0 -11.8 24.2 12.4 79 79 A Q G > S+ 0 0 141 1,-0.2 3,-1.6 -2,-0.2 -1,-0.1 0.858 116.3 63.8 -52.6 -31.6 -10.1 26.7 14.7 80 80 A N G 3 S+ 0 0 142 1,-0.3 -1,-0.2 3,-0.0 -3,-0.0 0.703 93.9 61.9 -71.4 -13.0 -11.6 24.8 17.6 81 81 A D G < S+ 0 0 80 -3,-1.8 2,-0.4 2,-0.1 -1,-0.3 0.552 79.8 107.1 -81.4 -14.8 -9.5 21.7 16.6 82 82 A L < - 0 0 43 -3,-1.6 2,-0.2 -4,-0.4 3,-0.1 -0.563 49.7-175.5 -74.3 126.5 -6.3 23.6 17.1 83 83 A V - 0 0 43 -2,-0.4 30,-0.3 1,-0.2 29,-0.2 -0.563 41.3 -51.2-109.4 175.4 -4.3 22.5 20.2 84 84 A K S S+ 0 0 131 -2,-0.2 28,-0.2 1,-0.2 -1,-0.2 -0.179 119.0 19.2 -50.7 138.2 -1.1 23.8 21.8 85 85 A Y S S+ 0 0 111 1,-0.1 27,-2.9 27,-0.1 28,-0.3 0.988 71.1 147.2 61.8 74.8 1.8 24.2 19.5 86 86 A S > + 0 0 3 25,-0.2 4,-2.1 26,-0.2 5,-0.2 -0.447 7.2 155.8-130.2 56.4 0.2 24.2 16.1 87 87 A P T 4 S+ 0 0 25 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.779 77.3 30.1 -62.5 -33.0 2.6 26.5 14.1 88 88 A V T >4 S+ 0 0 30 2,-0.1 3,-1.9 -3,-0.1 4,-0.2 0.887 117.4 52.3 -91.3 -51.0 1.8 25.1 10.7 89 89 A T G >4 S+ 0 0 0 1,-0.3 3,-1.9 2,-0.2 7,-0.1 0.855 101.9 60.6 -57.5 -35.9 -1.8 24.0 11.0 90 90 A E G 3< S+ 0 0 106 -4,-2.1 3,-0.4 1,-0.3 -1,-0.3 0.630 98.8 59.5 -70.7 -11.5 -3.1 27.3 12.4 91 91 A K G < S+ 0 0 160 -3,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.403 103.3 53.0 -86.9 -4.6 -1.9 28.9 9.1 92 92 A H <> + 0 0 50 -3,-1.9 4,-2.2 -4,-0.2 -15,-0.2 -0.080 61.0 125.0-123.3 36.5 -4.2 26.7 7.0 93 93 A L T 4 S+ 0 0 65 -3,-0.4 -16,-0.3 1,-0.2 -1,-0.1 0.872 84.3 39.1 -64.0 -34.9 -7.6 27.2 8.5 94 94 A T T 4 S+ 0 0 133 -3,-0.1 -1,-0.2 1,-0.1 -2,-0.1 0.956 126.4 31.5 -78.4 -49.1 -9.1 28.2 5.2 95 95 A D T 4 S- 0 0 69 1,-0.2 -2,-0.2 -4,-0.2 -1,-0.1 0.610 91.3-150.1 -85.6 -17.5 -7.2 25.9 2.8 96 96 A G < - 0 0 0 -4,-2.2 2,-0.3 -7,-0.1 -20,-0.2 -0.205 23.1 -95.2 64.3-169.3 -6.8 22.8 5.0 97 97 A M E -F 75 0C 3 -22,-2.4 -22,-2.8 -4,-0.1 2,-0.1 -0.996 23.2-116.8-144.0 148.5 -3.8 20.6 4.4 98 98 A T E > -F 74 0C 12 -2,-0.3 4,-2.5 -24,-0.3 -24,-0.2 -0.411 35.2-107.6 -77.0 163.5 -3.0 17.5 2.5 99 99 A V H > S+ 0 0 0 -26,-1.7 4,-2.4 -29,-0.4 5,-0.2 0.915 123.4 52.2 -57.8 -43.3 -1.9 14.3 4.2 100 100 A R H > S+ 0 0 108 -29,-2.7 4,-2.6 1,-0.2 -1,-0.2 0.937 110.4 47.7 -57.4 -50.1 1.6 14.8 2.9 101 101 A E H > S+ 0 0 77 -30,-0.4 4,-2.6 1,-0.2 -1,-0.2 0.850 110.0 53.7 -59.8 -35.7 1.6 18.4 4.3 102 102 A L H X S+ 0 0 0 -4,-2.5 4,-3.0 2,-0.2 -1,-0.2 0.918 109.4 46.5 -68.2 -43.5 0.3 17.2 7.6 103 103 A b H X S+ 0 0 0 -4,-2.4 4,-2.6 2,-0.2 5,-0.4 0.923 111.9 51.3 -63.4 -41.2 3.1 14.6 7.9 104 104 A S H X>S+ 0 0 43 -4,-2.6 4,-2.9 -5,-0.2 5,-0.6 0.949 114.2 44.9 -58.9 -45.1 5.7 17.3 7.0 105 105 A A H X5S+ 0 0 2 -4,-2.6 6,-2.2 1,-0.2 4,-1.4 0.926 113.7 48.5 -67.0 -45.3 4.2 19.6 9.7 106 106 A A H <5S+ 0 0 0 -4,-3.0 4,-0.4 4,-0.2 -1,-0.2 0.901 123.9 30.7 -58.6 -45.0 4.0 16.8 12.3 107 107 A I H <5S+ 0 0 0 -4,-2.6 108,-0.2 -5,-0.2 -2,-0.2 0.930 126.2 37.6 -84.3 -48.5 7.7 15.7 11.7 108 108 A T H <5S+ 0 0 7 -4,-2.9 87,-2.9 -5,-0.4 88,-0.5 0.806 134.7 20.4 -79.9 -28.9 9.5 18.8 10.6 109 109 A M S < - 0 0 0 -6,-2.2 4,-1.3 1,-0.1 -25,-0.2 -0.411 15.8-160.6 -65.2 120.7 2.9 20.4 14.9 112 112 A N H > S+ 0 0 8 -27,-2.9 4,-2.2 -2,-0.2 34,-0.2 0.877 87.3 49.5 -72.8 -43.9 0.4 18.9 17.4 113 113 A T H > S+ 0 0 1 -30,-0.3 4,-3.0 -28,-0.3 5,-0.3 0.920 108.1 56.6 -62.3 -41.9 -2.9 19.5 15.6 114 114 A A H > S+ 0 0 0 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.934 107.3 49.4 -57.2 -42.2 -1.3 17.9 12.5 115 115 A A H X S+ 0 0 0 -4,-1.3 4,-2.7 2,-0.2 -1,-0.2 0.928 111.4 48.3 -60.9 -43.6 -0.6 14.8 14.6 116 116 A N H X S+ 0 0 22 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.936 110.7 50.7 -64.1 -42.0 -4.1 14.7 15.9 117 117 A L H X S+ 0 0 26 -4,-3.0 4,-1.5 1,-0.2 -1,-0.2 0.898 112.2 46.9 -58.7 -43.0 -5.6 15.0 12.4 118 118 A L H X S+ 0 0 0 -4,-2.1 4,-1.4 -5,-0.3 -1,-0.2 0.886 107.1 57.4 -67.3 -39.6 -3.3 12.2 11.2 119 119 A L H X>S+ 0 0 0 -4,-2.7 5,-2.8 1,-0.2 4,-1.0 0.931 105.3 52.9 -56.1 -42.8 -4.4 10.1 14.2 120 120 A T H ><5S+ 0 0 92 -4,-2.3 3,-0.9 1,-0.2 -1,-0.2 0.914 102.5 57.5 -58.0 -42.6 -8.0 10.5 13.1 121 121 A T H 3<5S+ 0 0 21 -4,-1.5 -1,-0.2 1,-0.3 -2,-0.2 0.824 113.1 39.1 -61.8 -32.2 -7.1 9.3 9.6 122 122 A I H 3<5S- 0 0 17 -4,-1.4 -1,-0.3 -3,-0.5 -2,-0.2 0.493 125.0 -95.3 -95.2 -7.6 -5.8 5.9 10.9 123 123 A G T <<5 - 0 0 52 -4,-1.0 3,-0.2 -3,-0.9 -3,-0.2 0.559 68.1 -74.6 103.0 13.3 -8.4 5.4 13.6 124 124 A G S >> S+ 0 0 7 0, 0.0 4,-2.6 0, 0.0 17,-0.4 0.807 129.3 60.2 -46.4 -42.3 -4.0 5.9 19.2 126 126 A K H 3> S+ 0 0 175 -3,-0.2 4,-2.3 1,-0.2 -2,-0.1 0.845 106.2 47.2 -60.5 -34.0 -5.3 2.3 19.4 127 127 A E H <> S+ 0 0 103 -3,-1.4 4,-2.0 2,-0.2 -1,-0.2 0.806 109.0 52.8 -82.3 -29.7 -4.7 1.8 15.7 128 128 A L H X S+ 0 0 1 -4,-1.6 4,-2.3 2,-0.2 -2,-0.2 0.940 112.2 46.6 -62.1 -47.0 -1.2 3.3 15.8 129 129 A T H X S+ 0 0 25 -4,-2.6 4,-2.7 13,-0.3 5,-0.3 0.934 111.4 52.3 -61.3 -43.0 -0.4 0.8 18.6 130 130 A A H X S+ 0 0 47 -4,-2.3 4,-2.5 1,-0.2 -1,-0.2 0.908 107.5 50.9 -58.9 -42.1 -2.0 -2.0 16.6 131 131 A F H X S+ 0 0 39 -4,-2.0 4,-0.9 2,-0.2 -1,-0.2 0.925 112.5 47.5 -61.2 -44.1 0.1 -1.2 13.5 132 132 A L H ><>S+ 0 0 1 -4,-2.3 5,-2.3 1,-0.2 3,-0.6 0.921 112.6 47.2 -63.1 -45.3 3.2 -1.3 15.7 133 133 A H H ><5S+ 0 0 51 -4,-2.7 3,-1.7 1,-0.3 -1,-0.2 0.901 107.2 58.1 -67.5 -35.5 2.3 -4.5 17.4 134 134 A N H 3<5S+ 0 0 146 -4,-2.5 -1,-0.3 1,-0.3 -2,-0.2 0.744 105.3 50.2 -67.9 -23.6 1.5 -6.1 14.0 135 135 A M T <<5S- 0 0 27 -4,-0.9 -1,-0.3 -3,-0.6 -2,-0.2 0.281 131.0 -92.7 -96.5 8.3 5.1 -5.3 12.8 136 136 A G T < 5S+ 0 0 43 -3,-1.7 2,-0.9 1,-0.2 -3,-0.2 0.542 89.5 121.2 99.9 5.7 6.5 -7.0 15.9 137 137 A D < + 0 0 9 -5,-2.3 -1,-0.2 -6,-0.1 -2,-0.2 -0.864 24.8 165.1-103.1 95.6 7.0 -4.1 18.3 138 138 A H + 0 0 131 -2,-0.9 -1,-0.1 1,-0.1 -5,-0.1 0.171 67.2 59.8 -94.2 14.5 4.9 -5.2 21.3 139 139 A V S S+ 0 0 38 -7,-0.1 21,-0.2 23,-0.1 -1,-0.1 0.785 81.5 82.3-105.0 -50.5 6.4 -2.6 23.7 140 140 A T + 0 0 0 22,-0.1 2,-0.3 -8,-0.1 21,-0.2 -0.318 57.8 176.8 -62.7 139.7 5.7 0.8 22.1 141 141 A R - 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