==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 10-AUG-04 1U9Q . COMPND 2 MOLECULE: CRUZIPAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: TRYPANOSOMA CRUZI; . AUTHOR M.LANGE,S.G.WESTON,H.CHENG,M.CULLIANE,M.M.FIOREY, . 215 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9177.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 127 59.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 3 1.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 41 19.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.5 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 . 9 4.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 40 18.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.9 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 1 0 0 0 2 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 PARALLEL BRIDGES PER LADDER . 4 0 2 1 3 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 ANTIPARALLEL BRIDGES PER LADDER . 1 0 0 0 0 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 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 X A 0 0 109 0, 0.0 126,-0.1 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 163.4 -5.1 -17.1 15.1 2 2 X P - 0 0 67 0, 0.0 3,-0.1 0, 0.0 169,-0.1 -0.443 360.0-118.8 -65.3 159.4 -2.1 -18.0 17.4 3 3 X A S S+ 0 0 59 1,-0.2 168,-3.3 167,-0.1 169,-0.4 0.832 91.9 11.4 -67.9 -32.7 -2.2 -16.4 20.9 4 4 X A E -A 170 0A 50 166,-0.2 2,-0.4 167,-0.2 -1,-0.2 -0.989 60.7-178.3-153.0 132.6 1.1 -14.4 20.4 5 5 X V E +A 169 0A 4 164,-2.0 164,-2.3 -2,-0.3 2,-0.3 -0.998 3.8 174.9-130.7 139.8 3.4 -13.6 17.4 6 6 X D E > -A 168 0A 45 -2,-0.4 3,-1.7 162,-0.2 4,-0.3 -0.824 13.2-165.9-146.6 103.1 6.6 -11.7 17.5 7 7 X W G > >S+ 0 0 18 160,-2.4 5,-1.7 -2,-0.3 3,-0.7 0.594 85.1 71.5 -67.6 -13.4 8.5 -11.6 14.2 8 8 X R G > 5S+ 0 0 99 159,-0.2 3,-1.3 1,-0.2 -1,-0.3 0.847 91.3 59.9 -68.5 -30.5 11.6 -10.3 16.0 9 9 X A G < 5S+ 0 0 91 -3,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.609 101.5 55.3 -69.2 -13.4 12.0 -13.8 17.5 10 10 X R G < 5S- 0 0 127 -3,-0.7 -1,-0.2 -4,-0.3 -2,-0.2 0.376 116.2-111.4-103.5 1.4 12.3 -15.2 14.0 11 11 X G T < 5S+ 0 0 41 -3,-1.3 -3,-0.2 -4,-0.1 34,-0.2 0.684 84.9 120.1 79.2 20.3 15.1 -13.0 12.9 12 12 X A < + 0 0 0 -5,-1.7 2,-0.5 2,-0.1 27,-0.2 0.464 49.7 74.8-100.5 -6.8 12.9 -11.2 10.5 13 13 X V - 0 0 20 -6,-0.4 3,-0.1 -5,-0.2 -2,-0.1 -0.935 68.1-143.6-112.9 128.2 13.1 -7.5 11.8 14 14 X T - 0 0 10 -2,-0.5 3,-0.1 1,-0.2 -2,-0.1 -0.203 41.0 -65.8 -77.8 178.4 16.1 -5.3 11.3 15 15 X A - 0 0 71 1,-0.1 -1,-0.2 -2,-0.0 2,-0.1 -0.198 57.3 -91.4 -66.8 153.4 17.5 -2.7 13.8 16 16 X V - 0 0 23 175,-0.2 170,-0.2 -3,-0.1 167,-0.1 -0.433 50.9-160.6 -64.2 135.5 15.6 0.4 14.9 17 17 X K - 0 0 23 165,-0.4 168,-2.2 168,-0.2 2,-0.4 -0.370 13.1-115.3-113.3-170.1 16.6 3.3 12.6 18 18 X D B -I 184 0B 86 166,-0.2 166,-0.2 -2,-0.1 76,-0.1 -0.868 16.6-175.1-143.0 106.4 16.4 7.0 12.8 19 19 X Q > - 0 0 17 164,-2.6 3,-1.2 -2,-0.4 5,-0.2 0.748 30.4-168.0 -67.4 -24.9 14.4 9.3 10.6 20 20 X G T 3 - 0 0 32 163,-0.4 -1,-0.2 1,-0.2 75,-0.2 -0.471 59.3 -26.8 72.3-142.2 15.9 12.4 12.2 21 21 X Q T 3 S+ 0 0 147 73,-3.5 2,-0.4 -2,-0.1 -1,-0.2 0.243 109.5 105.6 -92.2 14.2 14.2 15.7 11.4 22 22 X a S < S- 0 0 2 -3,-1.2 2,-2.0 1,-0.1 3,-0.2 -0.754 75.8-130.1 -90.0 138.6 12.8 14.5 8.1 23 23 X G + 0 0 29 40,-1.5 3,-0.3 -2,-0.4 -1,-0.1 -0.230 69.2 128.0 -76.5 51.2 9.0 13.8 7.9 24 24 X S >> + 0 0 0 -2,-2.0 4,-1.7 1,-0.2 3,-1.4 0.115 15.9 121.2 -97.8 19.4 10.0 10.4 6.3 25 25 X C H 3> S+ 0 0 18 1,-0.3 4,-3.7 2,-0.2 5,-0.2 0.920 73.6 59.2 -50.8 -44.6 8.1 8.0 8.6 26 26 X W H 3> S+ 0 0 1 -3,-0.3 4,-2.4 1,-0.2 -1,-0.3 0.837 104.9 49.6 -48.1 -38.3 6.2 6.7 5.5 27 27 X A H <> S+ 0 0 0 -3,-1.4 4,-2.6 2,-0.2 5,-0.2 0.895 113.5 45.3 -74.7 -40.7 9.5 5.7 4.0 28 28 X F H X S+ 0 0 13 -4,-1.7 4,-2.2 2,-0.2 -2,-0.2 0.882 112.7 51.6 -71.0 -41.2 10.6 3.9 7.2 29 29 X S H X S+ 0 0 2 -4,-3.7 4,-1.9 -5,-0.2 -2,-0.2 0.965 116.6 39.0 -55.8 -55.5 7.2 2.3 7.5 30 30 X A H X S+ 0 0 1 -4,-2.4 4,-2.7 -5,-0.2 -2,-0.2 0.894 117.4 46.9 -67.3 -47.1 7.2 0.9 3.9 31 31 X I H X S+ 0 0 0 -4,-2.6 4,-3.0 2,-0.2 5,-0.2 0.892 110.3 54.7 -66.0 -38.8 11.0 -0.1 3.7 32 32 X G H X S+ 0 0 4 -4,-2.2 4,-1.8 -5,-0.2 -1,-0.2 0.924 109.0 48.3 -55.0 -46.1 10.6 -1.8 7.1 33 33 X N H X S+ 0 0 0 -4,-1.9 4,-2.7 -5,-0.2 5,-0.2 0.954 112.0 48.9 -61.7 -46.9 7.8 -3.8 5.7 34 34 X V H X S+ 0 0 0 -4,-2.7 4,-2.5 1,-0.2 5,-0.2 0.895 108.2 54.4 -59.4 -36.5 9.8 -4.7 2.5 35 35 X E H X S+ 0 0 1 -4,-3.0 4,-1.8 1,-0.2 11,-0.3 0.921 114.4 41.2 -62.2 -40.5 12.9 -5.7 4.7 36 36 X C H X S+ 0 0 0 -4,-1.8 4,-2.5 -5,-0.2 -2,-0.2 0.906 114.4 49.4 -73.5 -45.2 10.7 -8.1 6.6 37 37 X Q H X S+ 0 0 20 -4,-2.7 4,-1.3 2,-0.2 -2,-0.2 0.869 111.1 51.4 -62.4 -42.5 8.7 -9.5 3.6 38 38 X W H <>S+ 0 0 40 -4,-2.5 5,-1.0 -5,-0.2 3,-0.4 0.920 108.9 49.7 -60.5 -48.0 12.0 -10.1 1.7 39 39 X F H >X5S+ 0 0 59 -4,-1.8 3,-2.4 -5,-0.2 4,-1.1 0.975 110.2 51.5 -54.1 -53.2 13.5 -12.0 4.6 40 40 X L H 3<5S+ 0 0 62 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.715 98.3 66.0 -56.9 -26.1 10.3 -14.2 4.8 41 41 X A T 3<5S- 0 0 51 -4,-1.3 -1,-0.3 -3,-0.4 -2,-0.2 0.563 130.8 -88.4 -74.2 -6.1 10.4 -14.9 1.1 42 42 X G T <45S+ 0 0 64 -3,-2.4 -2,-0.2 1,-0.3 -3,-0.2 0.756 89.0 117.6 109.7 29.5 13.6 -16.9 1.8 43 43 X H S < + 0 0 0 35,-2.5 4,-0.7 -2,-0.2 35,-0.2 -0.698 27.9 174.6-102.2 114.4 17.2 2.2 1.7 50 50 X E H >> S+ 0 0 2 -2,-0.6 4,-2.6 2,-0.2 3,-0.6 0.857 86.3 66.8 -66.6 -38.2 14.7 4.7 2.9 51 51 X Q H 3> S+ 0 0 2 38,-0.4 4,-2.8 1,-0.3 5,-0.4 0.840 91.5 62.5 -56.6 -32.2 16.8 7.4 1.1 52 52 X M H 3> S+ 0 0 0 37,-0.3 4,-2.6 2,-0.2 5,-0.4 0.946 111.3 37.1 -53.4 -52.8 15.8 5.8 -2.2 53 53 X L H < + 0 0 2 -4,-2.0 3,-1.4 -5,-0.4 5,-0.4 -0.604 45.0 176.2 -81.7 92.8 9.8 8.7 -5.1 58 58 X K T 3 S+ 0 0 154 -2,-1.5 -1,-0.2 1,-0.3 -4,-0.0 0.457 71.6 71.0 -78.2 0.4 8.2 11.7 -6.7 59 59 X T T 3 S+ 0 0 75 11,-0.1 -1,-0.3 8,-0.0 2,-0.2 0.501 102.0 52.8 -94.7 -0.4 4.7 10.4 -6.1 60 60 X D S < S- 0 0 15 -3,-1.4 6,-0.2 -7,-0.2 0, 0.0 -0.692 92.0-114.8-124.4 176.5 5.3 11.2 -2.4 61 61 X S > - 0 0 83 4,-2.0 3,-2.1 1,-0.3 2,-0.2 -0.001 33.8-136.4-114.4 28.0 6.5 14.4 -0.8 62 62 X G G > S- 0 0 9 -5,-0.4 3,-0.5 1,-0.3 -1,-0.3 -0.357 83.4 -1.8 66.7-125.2 10.0 13.7 0.7 63 63 X a G 3 S+ 0 0 25 1,-0.2 -40,-1.5 -2,-0.2 -1,-0.3 0.394 130.5 65.5 -81.8 0.6 10.4 15.1 4.2 64 64 X S G < S- 0 0 111 -3,-2.1 2,-0.3 1,-0.4 -1,-0.2 0.708 114.8 -80.1 -92.5 -25.0 7.0 16.6 4.1 65 65 X G < - 0 0 21 -3,-0.5 -4,-2.0 -4,-0.1 -1,-0.4 -0.889 44.3-171.3 149.9-177.3 5.1 13.3 4.0 66 66 X G - 0 0 29 -2,-0.3 2,-0.5 -6,-0.2 -40,-0.1 -0.924 28.0 -99.6 167.8 165.8 3.9 10.4 1.9 67 67 X L > - 0 0 108 -2,-0.3 4,-2.4 1,-0.1 3,-0.4 -0.942 17.4-139.4-113.5 131.7 1.8 7.3 1.8 68 68 X M H > S+ 0 0 16 -2,-0.5 4,-2.7 1,-0.2 -1,-0.1 0.903 106.8 56.1 -50.5 -44.2 3.1 3.7 2.3 69 69 X N H > S+ 0 0 27 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.870 107.3 46.2 -56.3 -44.9 0.8 2.6 -0.5 70 70 X N H > S+ 0 0 64 -3,-0.4 4,-3.4 2,-0.2 5,-0.2 0.901 110.9 54.7 -64.3 -39.7 2.2 5.2 -3.0 71 71 X A H X S+ 0 0 0 -4,-2.4 4,-2.6 2,-0.2 -2,-0.2 0.963 107.6 49.5 -60.4 -47.9 5.7 4.1 -2.0 72 72 X F H X S+ 0 0 0 -4,-2.7 4,-1.8 1,-0.2 -2,-0.2 0.943 115.4 43.0 -51.4 -52.4 4.8 0.4 -2.7 73 73 X E H X S+ 0 0 57 -4,-2.1 4,-3.6 2,-0.2 5,-0.4 0.844 109.7 55.6 -65.7 -41.0 3.4 1.3 -6.2 74 74 X W H X>S+ 0 0 22 -4,-3.4 4,-2.8 1,-0.2 5,-1.1 0.967 107.4 51.3 -59.9 -51.6 6.3 3.7 -7.0 75 75 X I H X5S+ 0 0 1 -4,-2.6 6,-2.4 -5,-0.2 4,-0.9 0.922 119.2 35.7 -39.0 -55.5 8.7 0.9 -6.4 76 76 X V H <5S+ 0 0 40 -4,-1.8 4,-0.3 4,-0.2 -2,-0.2 0.949 126.5 37.1 -71.3 -46.0 6.8 -1.5 -8.7 77 77 X Q H <5S+ 0 0 127 -4,-3.6 -3,-0.2 1,-0.2 -2,-0.2 0.849 131.3 20.1 -81.6 -37.0 5.7 1.0 -11.3 78 78 X E H <5S+ 0 0 127 -4,-2.8 -3,-0.2 -5,-0.4 -1,-0.2 0.596 124.5 44.3-114.1 -18.5 8.7 3.3 -11.6 79 78AX N S >< -J 48 0C 22 22,-2.7 4,-0.8 -37,-0.3 -37,-0.3 -0.320 25.6-124.2 -55.4 147.5 20.6 -1.8 -0.1 86 83 X E T 4 S+ 0 0 49 -39,-2.6 3,-0.5 2,-0.2 -38,-0.2 0.890 112.7 59.0 -62.0 -37.5 20.9 0.8 2.8 87 84 X D T 4 S+ 0 0 153 -40,-0.4 -1,-0.2 1,-0.2 -39,-0.1 0.915 107.7 42.3 -52.0 -51.4 24.8 0.4 2.2 88 85 X S T 4 S+ 0 0 26 1,-0.3 -1,-0.2 19,-0.2 -2,-0.2 0.591 129.9 27.8 -77.5 -11.9 24.6 1.5 -1.5 89 86 X Y S < S- 0 0 15 -4,-0.8 -38,-0.4 -3,-0.5 -37,-0.3 -0.438 85.5-166.9-150.3 65.1 22.1 4.4 -0.7 90 87 X P - 0 0 78 0, 0.0 2,-0.2 0, 0.0 -3,-0.1 -0.134 32.7 -93.6 -58.7 150.1 22.6 5.6 2.9 91 88 X Y + 0 0 47 1,-0.1 3,-0.0 2,-0.0 7,-0.0 -0.419 47.6 164.9 -62.8 130.1 20.2 7.8 4.7 92 89 X A + 0 0 61 -2,-0.2 3,-0.1 -3,-0.1 -1,-0.1 0.019 52.3 84.6-139.7 27.8 21.2 11.5 4.3 93 89AX S > + 0 0 0 5,-0.1 3,-2.5 1,-0.1 -72,-0.1 0.185 42.1 118.7-120.3 9.7 18.1 13.4 5.4 94 89BX G T 3 S+ 0 0 33 1,-0.3 -73,-3.5 -74,-0.2 -1,-0.1 0.759 75.8 59.1 -45.0 -27.1 18.5 13.5 9.2 95 89CX E T 3 S- 0 0 149 2,-0.3 -1,-0.3 -75,-0.2 3,-0.1 0.466 121.3-102.7 -85.6 -5.0 18.5 17.3 8.9 96 90 X G S < S+ 0 0 24 -3,-2.5 2,-0.5 1,-0.2 -73,-0.2 0.476 95.6 101.0 94.3 2.0 15.1 17.6 7.2 97 91 X I - 0 0 133 -5,-0.1 -2,-0.3 -4,-0.1 -1,-0.2 -0.990 57.7-156.4-122.1 124.2 16.6 18.2 3.8 98 92 X S - 0 0 40 -2,-0.5 -5,-0.1 -44,-0.1 3,-0.1 -0.808 17.7-128.6 -93.1 132.3 16.8 15.3 1.3 99 93 X P - 0 0 55 0, 0.0 3,-0.1 0, 0.0 -7,-0.1 -0.342 39.5 -77.2 -72.5 165.2 19.3 15.5 -1.5 100 94 X P - 0 0 109 0, 0.0 2,-0.1 0, 0.0 -44,-0.1 -0.216 57.7 -92.2 -53.5 151.2 18.5 15.0 -5.2 101 95 X b - 0 0 45 -46,-0.5 2,-0.5 -47,-0.1 -49,-0.1 -0.390 33.4-151.8 -72.2 136.6 17.8 11.5 -6.5 102 96 X T - 0 0 69 -2,-0.1 -46,-0.1 -3,-0.1 4,-0.1 -0.953 6.5-165.2-112.9 129.9 20.7 9.5 -7.9 103 97 X T + 0 0 127 -2,-0.5 2,-0.3 2,-0.1 -1,-0.1 0.174 69.7 45.7 -98.8 13.9 19.9 6.9 -10.6 104 98 X S S S+ 0 0 95 1,-0.1 3,-0.1 3,-0.0 -2,-0.0 -0.984 81.6 53.1-152.7 166.1 23.3 5.1 -10.4 105 99 X G S S+ 0 0 73 1,-0.3 2,-0.2 -2,-0.3 -1,-0.1 0.304 82.2 115.3 92.6 -2.2 25.8 3.8 -8.0 106 100 X H - 0 0 36 -4,-0.1 2,-0.4 -17,-0.1 -1,-0.3 -0.541 54.5-140.6-102.9 163.2 23.3 1.6 -6.1 107 101 X T - 0 0 85 -22,-0.2 -22,-2.7 -2,-0.2 -19,-0.2 -0.993 21.6-120.0-124.6 134.4 22.8 -2.1 -5.6 108 102 X V E +K 84 0D 77 -2,-0.4 -24,-0.3 -24,-0.3 3,-0.1 -0.464 30.8 172.3 -69.0 129.6 19.5 -3.9 -5.5 109 103 X G E + 0 0 13 -26,-3.2 2,-0.2 1,-0.4 -25,-0.2 0.646 66.2 0.9-125.4 7.1 19.0 -5.7 -2.2 110 105 X A E -K 83 0D 2 -27,-1.6 -27,-2.2 -67,-0.0 -1,-0.4 -0.914 58.3-150.4-177.4 157.4 15.2 -6.9 -2.7 111 106 X T E -K 82 0D 58 -2,-0.2 104,-0.3 -29,-0.2 2,-0.3 -0.980 9.3-163.4-134.3 156.5 12.4 -6.7 -5.3 112 107 X I - 0 0 6 -31,-1.6 102,-0.3 -2,-0.3 3,-0.1 -0.940 16.5-157.3-134.3 161.6 8.7 -6.6 -4.9 113 108 X T - 0 0 88 100,-2.2 2,-0.3 -2,-0.3 101,-0.2 0.477 67.6 -49.4-115.2 -11.9 5.8 -7.3 -7.3 114 109 X G E -B 213 0A 11 99,-1.2 99,-2.2 -33,-0.1 2,-0.3 -0.977 52.6-101.8 172.8-153.7 3.0 -5.4 -5.5 115 110 X H E -B 212 0A 39 -2,-0.3 2,-0.3 97,-0.3 97,-0.3 -0.982 13.8-142.4-159.2 153.1 1.1 -4.7 -2.3 116 111 X V E -B 211 0A 58 95,-2.7 95,-2.4 -2,-0.3 2,-0.5 -0.919 12.7-140.8-117.4 149.6 -2.1 -5.6 -0.5 117 112 X E E -B 210 0A 123 -2,-0.3 93,-0.3 93,-0.2 -2,-0.0 -0.962 24.8-139.4-109.9 130.9 -4.3 -3.3 1.7 118 113 X L - 0 0 18 91,-2.6 91,-0.4 -2,-0.5 7,-0.1 -0.453 24.4 -88.1 -93.2 161.4 -5.7 -5.1 4.7 119 114 X P - 0 0 61 0, 0.0 2,-1.5 0, 0.0 -1,-0.2 -0.177 36.7-111.2 -65.1 161.4 -9.1 -4.8 6.3 120 115 X Q S S+ 0 0 114 87,-0.1 2,-0.3 88,-0.1 87,-0.1 -0.553 86.5 99.3 -88.4 68.6 -9.9 -2.1 8.9 121 116 X D >> - 0 0 55 -2,-1.5 4,-2.2 85,-0.2 3,-0.6 -0.875 65.3-145.9-163.8 115.8 -10.3 -4.7 11.7 122 117 X E H 3> S+ 0 0 15 -2,-0.3 4,-1.9 1,-0.3 5,-0.2 0.805 99.7 54.9 -61.6 -37.4 -7.7 -5.5 14.2 123 118 X A H 3> S+ 0 0 67 1,-0.2 4,-1.9 2,-0.2 -1,-0.3 0.893 112.2 45.2 -59.7 -40.1 -8.7 -9.2 14.5 124 119 X Q H <> S+ 0 0 97 -3,-0.6 4,-1.7 2,-0.2 -2,-0.2 0.834 110.2 52.1 -80.7 -33.2 -8.2 -9.6 10.8 125 120 X I H X S+ 0 0 1 -4,-2.2 4,-2.7 2,-0.2 -1,-0.2 0.897 110.1 50.7 -58.7 -40.3 -4.9 -7.7 10.6 126 121 X A H X S+ 0 0 3 -4,-1.9 4,-2.7 1,-0.2 -2,-0.2 0.921 107.6 52.6 -67.9 -46.2 -3.6 -9.9 13.3 127 122 X A H X S+ 0 0 50 -4,-1.9 4,-0.7 2,-0.2 -1,-0.2 0.910 112.8 44.7 -51.2 -47.1 -4.7 -13.0 11.4 128 123 X W H >X S+ 0 0 60 -4,-1.7 4,-3.4 1,-0.2 3,-1.1 0.950 114.3 48.9 -67.6 -46.0 -2.8 -11.8 8.3 129 124 X L H 3X S+ 0 0 0 -4,-2.7 4,-1.1 1,-0.3 -2,-0.2 0.801 101.8 63.3 -60.3 -37.4 0.3 -10.8 10.3 130 125 X A H 3< S+ 0 0 9 -4,-2.7 -1,-0.3 -5,-0.2 -2,-0.2 0.796 121.1 21.5 -54.8 -33.1 0.4 -14.2 12.1 131 126 X V H << S+ 0 0 106 -3,-1.1 -2,-0.2 -4,-0.7 -1,-0.2 0.804 130.7 35.5-109.6 -43.0 1.0 -15.8 8.8 132 127 X N H < S- 0 0 66 -4,-3.4 -3,-0.2 1,-0.3 -2,-0.1 0.612 102.9-115.0-102.8 -14.9 2.4 -13.3 6.2 133 128 X G < - 0 0 0 -4,-1.1 -1,-0.3 -5,-0.4 -2,-0.2 -0.553 55.4 -7.4 113.6-175.0 4.6 -11.1 8.4 134 129 X P - 0 0 0 0, 0.0 2,-0.4 0, 0.0 33,-0.2 -0.208 59.9-147.1 -61.8 151.2 4.9 -7.5 9.6 135 130 X V E -C 166 0A 0 31,-1.6 31,-3.4 76,-0.1 2,-0.4 -0.907 12.7-122.9-127.1 139.0 2.6 -4.9 8.3 136 131 X A E +CD 165 210A 0 74,-2.4 74,-3.3 -2,-0.4 2,-0.3 -0.684 39.1 177.9 -79.3 131.4 2.9 -1.2 7.6 137 132 X V E -C 164 0A 0 27,-1.8 27,-2.8 -2,-0.4 2,-0.3 -0.943 26.0-134.1-130.6 156.8 0.3 0.8 9.5 138 133 X A E -C 163 0A 11 70,-0.4 70,-0.4 -2,-0.3 2,-0.3 -0.797 31.1-178.7-102.0 150.7 -0.6 4.5 9.9 139 134 X V E -C 162 0A 0 23,-2.8 22,-2.9 -2,-0.3 23,-1.4 -0.961 39.9-109.6-141.3 162.0 -1.3 5.8 13.5 140 135 X D + 0 0 2 63,-2.9 3,-0.4 -2,-0.3 20,-0.2 -0.885 35.6 178.7 -84.8 104.7 -2.2 8.9 15.4 141 136 X A + 0 0 12 -2,-0.9 4,-0.3 18,-0.2 3,-0.2 -0.168 44.9 113.8 -92.9 -3.2 1.2 9.4 17.1 142 139 X S S S+ 0 0 74 14,-0.3 3,-0.5 17,-0.2 -1,-0.2 0.888 85.6 44.1 -19.7 -50.9 -0.1 12.9 19.0 143 140 X S S > S+ 0 0 20 -3,-0.4 3,-1.2 13,-0.3 4,-0.2 0.684 93.9 85.5 -73.6 -20.8 0.3 10.8 22.3 144 141 X W G > S+ 0 0 0 1,-0.3 3,-0.8 -3,-0.2 -1,-0.2 0.547 70.2 67.2 -80.4 -12.3 3.6 9.3 21.5 145 142 X M G 3 S+ 0 0 142 -3,-0.5 -1,-0.3 -4,-0.3 -2,-0.1 0.757 102.1 52.3 -73.3 -25.9 6.3 11.8 22.6 146 143 X T G < S+ 0 0 119 -3,-1.2 2,-0.4 2,-0.0 -1,-0.2 0.479 85.9 117.1 -78.8 -2.8 5.3 11.3 26.2 147 144 X Y < + 0 0 12 -3,-0.8 42,-0.7 -4,-0.2 3,-0.1 -0.579 25.4 158.7 -81.0 127.8 5.7 7.4 25.8 148 145 X T - 0 0 130 -2,-0.4 2,-0.3 1,-0.4 -1,-0.1 0.439 58.8 -52.8-118.4 -14.7 8.3 5.8 28.0 149 146 X G S S+ 0 0 33 1,-0.1 -1,-0.4 46,-0.1 40,-0.0 -0.871 83.9 65.1 154.2 171.6 7.3 2.1 28.2 150 147 X G S S- 0 0 30 -2,-0.3 2,-0.8 -3,-0.1 45,-0.8 -0.203 92.1 -44.5 75.4-173.6 4.7 -0.4 29.0 151 148 X V E -e 195 0A 41 43,-0.1 45,-0.2 45,-0.1 2,-0.2 -0.766 54.3-139.8 -94.6 112.8 1.4 -1.0 27.2 152 149 X M E -e 196 0A 30 43,-2.0 45,-1.5 -2,-0.8 3,-0.1 -0.322 21.7-178.6 -66.2 140.2 -0.3 2.4 26.5 153 151 X T S S+ 0 0 94 1,-0.4 2,-0.4 -2,-0.2 -1,-0.2 0.600 72.2 47.0-138.8 -6.3 -4.3 1.8 27.2 154 152 X S + 0 0 102 48,-0.0 -1,-0.4 2,-0.0 2,-0.4 -0.961 69.7 171.2-144.9 114.7 -5.4 5.3 26.3 155 153 X c - 0 0 13 -2,-0.4 48,-0.5 -3,-0.1 2,-0.3 -0.998 42.3-109.0-131.7 130.7 -4.1 6.7 23.0 156 154 X V - 0 0 62 -2,-0.4 2,-0.5 46,-0.1 -13,-0.3 -0.469 40.0-173.3 -62.1 118.0 -5.3 10.0 21.4 157 155 X S + 0 0 44 -2,-0.3 -1,-0.1 1,-0.1 3,-0.1 -0.681 42.9 102.9-122.9 74.2 -7.1 8.6 18.3 158 156 X E S S+ 0 0 161 -2,-0.5 2,-0.3 1,-0.3 -1,-0.1 0.716 77.6 16.9-128.6 -43.5 -8.2 11.4 16.1 159 156AX Q - 0 0 143 -3,-0.2 -1,-0.3 44,-0.0 -18,-0.2 -0.957 64.9-124.3-148.5 130.2 -6.0 11.8 13.0 160 157 X L + 0 0 58 -2,-0.3 -20,-0.3 -20,-0.2 3,-0.1 -0.416 45.7 145.2 -63.5 131.5 -3.5 9.6 11.2 161 158 X D + 0 0 85 -22,-2.9 2,-0.3 1,-0.3 -21,-0.2 0.342 50.6 55.5-153.3 7.8 -0.1 11.3 10.9 162 159 X H E -C 139 0A 15 -23,-1.4 -23,-2.8 -137,-0.1 2,-0.5 -0.999 60.2-141.1-152.8 143.0 2.6 8.8 11.2 163 160 X G E +C 138 0A 1 -2,-0.3 -25,-0.2 -25,-0.2 -134,-0.2 -0.934 31.3 157.2-109.6 131.1 3.7 5.6 9.6 164 161 X V E -C 137 0A 3 -27,-2.8 -27,-1.8 -2,-0.5 2,-0.4 -0.661 38.3-102.2-138.3-173.7 5.1 2.7 11.6 165 162 X L E -CF 136 181A 3 16,-1.7 16,-3.1 -29,-0.2 2,-0.6 -0.987 18.7-146.3-127.8 119.9 5.6 -1.1 11.4 166 163 X L E +CF 135 180A 0 -31,-3.4 -31,-1.6 -2,-0.4 14,-0.2 -0.801 25.9 167.5 -86.7 121.4 3.5 -3.7 13.2 167 164 X V E - 0 0 0 12,-2.6 -160,-2.4 -2,-0.6 2,-0.3 0.530 54.8 -23.6-117.1 -12.4 5.7 -6.6 14.1 168 165 X G E -AF 6 179A 0 11,-1.1 11,-2.6 -162,-0.2 2,-0.3 -0.974 48.0-147.1-176.2-176.5 3.7 -8.8 16.6 169 166 X Y E -AF 5 178A 1 -164,-2.3 -164,-2.0 -2,-0.3 2,-0.4 -0.969 8.6-145.3-159.2 159.5 0.9 -8.9 19.1 170 167 X N E +AF 4 177A 31 7,-2.7 7,-1.5 -2,-0.3 3,-0.3 -0.904 16.3 174.1-135.8 107.8 0.2 -10.8 22.3 171 167AX D S S+ 0 0 64 -168,-3.3 -167,-0.2 -2,-0.4 -1,-0.1 0.535 76.7 65.2 -86.8 -7.7 -3.5 -11.7 23.1 172 167BX S S S+ 0 0 92 -169,-0.4 -1,-0.2 3,-0.1 -168,-0.1 0.668 80.5 99.6 -92.8 -11.5 -2.7 -13.8 26.2 173 167CX A S S- 0 0 33 -3,-0.3 -3,-0.0 2,-0.1 0, 0.0 -0.180 92.1-102.0 -68.1 158.4 -1.4 -10.8 28.3 174 167DX A S S+ 0 0 109 1,-0.3 -1,-0.1 2,-0.0 -3,-0.0 0.894 121.4 25.5 -47.2 -45.7 -3.5 -9.1 30.9 175 168 X V S S- 0 0 64 -5,-0.0 -1,-0.3 22,-0.0 -2,-0.1 -0.964 97.8-126.8-120.4 110.4 -4.0 -6.3 28.3 176 169 X P - 0 0 40 0, 0.0 22,-2.1 0, 0.0 2,-0.3 -0.219 38.1-171.0 -48.9 139.9 -3.6 -7.6 24.7 177 170 X Y E -FG 170 197A 32 -7,-1.5 -7,-2.7 20,-0.3 2,-0.3 -0.960 27.3-132.8-138.7 160.5 -1.2 -5.5 22.8 178 171 X W E -FG 169 196A 1 18,-2.7 18,-1.1 -2,-0.3 2,-0.5 -0.754 22.7-138.3 -95.1 152.6 0.4 -4.8 19.5 179 172 X I E -FG 168 195A 7 -11,-2.6 -12,-2.6 -2,-0.3 -11,-1.1 -0.972 25.1-171.1-115.8 125.5 4.2 -4.5 19.1 180 173 X I E -FG 166 194A 0 14,-2.5 14,-2.2 -2,-0.5 2,-0.5 -0.974 20.1-142.5-129.8 128.8 5.2 -1.7 16.9 181 174 X K E -FG 165 193A 17 -16,-3.1 -16,-1.7 -2,-0.4 2,-0.2 -0.745 24.9-167.6 -88.8 121.1 8.6 -0.7 15.5 182 175 X N - 0 0 3 10,-1.8 -165,-0.4 -2,-0.5 3,-0.1 -0.607 22.8-134.5-104.4 174.2 9.1 3.0 15.5 183 176 X S S S+ 0 0 7 -2,-0.2 -164,-2.6 -167,-0.1 -163,-0.4 -0.216 75.5 99.2-124.4 40.9 11.8 5.1 13.7 184 177 X W B S-I 18 0B 45 1,-0.5 4,-0.3 8,-0.3 -166,-0.2 -0.239 93.9 -93.2-118.2 35.6 12.9 7.6 16.4 185 178 X T > - 0 0 31 -168,-2.2 3,-0.6 1,-0.2 -1,-0.5 0.078 42.6 -78.1 70.7 172.1 16.0 5.7 17.5 186 179 X T T 3 S+ 0 0 84 1,-0.2 6,-0.4 -170,-0.2 5,-0.3 0.543 119.9 78.4 -83.2 -11.0 16.5 3.1 20.3 187 180 X Q T 3 S+ 0 0 181 4,-0.2 2,-0.4 -3,-0.1 -1,-0.2 0.718 84.9 76.0 -65.0 -25.5 16.5 6.0 22.8 188 181 X W S <> S- 0 0 26 -3,-0.6 4,-2.6 -4,-0.3 5,-0.1 -0.761 102.6 -31.9 -98.4 138.1 12.8 6.2 22.6 189 182 X G T 4 S- 0 0 20 -42,-0.7 2,-1.9 -2,-0.4 5,-0.2 -0.171 122.5 -5.6 66.1-143.7 10.1 3.9 24.2 190 183 X E B >4 S-H 193 0A 57 3,-2.5 3,-0.6 1,-0.2 -1,-0.2 -0.470 131.3 -50.8 -86.1 73.5 11.0 0.2 24.6 191 184 X E T 34 S- 0 0 156 -2,-1.9 -1,-0.2 -5,-0.3 -175,-0.2 0.885 120.2 -37.0 66.8 40.4 14.3 0.3 22.9 192 185 X G T 3< S+ 0 0 0 -4,-2.6 -10,-1.8 -6,-0.4 -8,-0.3 0.365 124.3 103.0 86.0 -1.9 12.7 2.0 19.9 193 186 X Y E < -HG 190 181A 19 -3,-0.6 -3,-2.5 -12,-0.2 2,-0.3 -0.653 51.3-157.1-104.7 161.9 9.4 -0.0 20.2 194 187 X I E - G 0 180A 0 -14,-2.2 -14,-2.5 -2,-0.2 2,-0.4 -0.991 4.7-152.9-134.6 148.5 5.9 0.8 21.5 195 188 X R E -eG 151 179A 56 -45,-0.8 -43,-2.0 -2,-0.3 2,-0.3 -0.987 17.1-179.0-119.7 130.3 3.2 -1.5 22.7 196 189 X I E -eG 152 178A 0 -18,-1.1 -18,-2.7 -2,-0.4 -43,-0.1 -0.929 37.6 -89.7-131.6 146.9 -0.4 -0.3 22.4 197 190 X A E > - G 0 177A 8 -45,-1.5 5,-0.6 -2,-0.3 3,-0.4 -0.354 39.6-139.5 -64.5 136.2 -3.6 -2.1 23.5 198 191 X K T 5S+ 0 0 30 -22,-2.1 -1,-0.1 -28,-0.2 -29,-0.0 -0.793 76.2 37.4 -94.7 134.4 -5.1 -4.3 20.9 199 192 X G T 5S+ 0 0 63 -2,-0.4 -1,-0.1 3,-0.1 -76,-0.1 0.225 101.2 67.7 114.2 -1.6 -9.0 -4.5 20.4 200 193 X S T 5S- 0 0 71 -3,-0.4 4,-0.1 -78,-0.0 -2,-0.1 0.017 106.6-106.6-139.1 9.2 -10.1 -0.8 20.9 201 198 X N T > 5 - 0 0 26 1,-0.2 3,-2.0 2,-0.1 2,-0.1 0.869 45.3-162.5 61.9 45.9 -8.4 0.8 17.8 202 199 X Q G >