==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 24-FEB-06 2DF5 . COMPND 2 MOLECULE: PYRROLIDONE-CARBOXYLATE PEPTIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PYROCOCCUS FURIOSUS; . AUTHOR Y.KATAGIRI,K.TAKANO,H.CHON,H.MATSUMURA,Y.KOGA,S.KANAYA . 852 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 33984.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 572 67.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 112 13.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 52 6.1 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 . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 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 . 52 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 55 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 257 30.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 0.6 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 3 0 0 0 0 5 4 0 0 4 0 0 4 0 1 0 0 0 2 1 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 0 8 0 0 8 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 . 7 6 5 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 ANTIPARALLEL BRIDGES PER LADDER . 4 0 2 0 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 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 71 0, 0.0 34,-2.3 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 133.1 32.2 54.4 22.6 2 2 A K E -a 35 0A 89 32,-0.2 60,-3.0 58,-0.1 61,-1.4 -0.994 360.0-159.1-128.2 130.6 34.2 54.8 25.8 3 3 A V E -ab 36 63A 0 32,-3.0 34,-3.0 -2,-0.4 2,-0.5 -0.919 4.1-154.5-111.4 132.9 38.0 55.0 26.0 4 4 A L E -ab 37 64A 0 59,-3.2 61,-3.3 -2,-0.5 2,-0.4 -0.920 12.9-178.9-108.1 127.7 39.9 54.3 29.1 5 5 A V E -ab 38 65A 0 32,-3.0 34,-2.3 -2,-0.5 2,-0.3 -0.984 5.8-172.9-123.8 134.6 43.3 55.9 29.6 6 6 A T E -ab 39 66A 2 59,-1.8 61,-2.6 -2,-0.4 2,-0.3 -0.941 7.1-179.0-129.5 153.8 45.5 55.2 32.6 7 7 A G E -a 40 0A 0 32,-1.7 34,-3.2 -2,-0.3 2,-0.3 -0.792 24.6-108.9-136.5 178.8 48.7 56.6 34.0 8 8 A F E -a 41 0A 2 -2,-0.3 12,-0.4 32,-0.2 15,-0.1 -0.834 18.6-117.8-119.6 155.9 50.9 55.9 37.0 9 9 A E - 0 0 56 32,-1.7 7,-0.1 -2,-0.3 10,-0.1 -0.284 55.9 -72.1 -77.1 168.9 51.8 57.6 40.3 10 10 A P + 0 0 38 0, 0.0 2,-0.3 0, 0.0 33,-0.2 -0.309 62.5 164.1 -64.7 148.5 55.4 58.6 40.9 11 11 A F > + 0 0 29 5,-0.3 3,-2.1 -3,-0.1 5,-0.1 -0.927 43.3 46.7-153.2 175.3 57.9 55.8 41.7 12 12 A G T 3 S- 0 0 49 1,-0.3 3,-0.1 -2,-0.3 -1,-0.1 0.784 128.1 -58.6 56.6 30.9 61.6 54.9 41.9 13 13 A G T 3 S+ 0 0 84 1,-0.3 -1,-0.3 -3,-0.1 2,-0.0 0.307 99.2 144.7 83.6 -10.7 62.3 58.1 43.9 14 14 A E < - 0 0 39 -3,-2.1 -1,-0.3 1,-0.1 3,-0.1 -0.340 49.5-143.6 -63.1 140.9 61.0 60.2 41.1 15 15 A K S S+ 0 0 180 -3,-0.1 2,-0.3 1,-0.1 -1,-0.1 0.861 80.5 10.0 -72.8 -37.7 59.1 63.4 42.2 16 16 A I - 0 0 42 -5,-0.1 -5,-0.3 -7,-0.1 -1,-0.1 -0.846 59.0-142.4-136.8 174.2 56.6 63.1 39.4 17 17 A N >> - 0 0 3 -2,-0.3 3,-1.5 -7,-0.1 4,-0.9 -0.956 12.3-149.9-139.4 114.9 55.3 60.8 36.7 18 18 A P H 3> S+ 0 0 0 0, 0.0 4,-1.9 0, 0.0 3,-0.5 0.829 95.5 64.3 -55.8 -32.4 54.3 62.4 33.4 19 19 A T H 3> S+ 0 0 0 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.792 95.3 59.6 -64.6 -25.5 51.7 59.7 32.7 20 20 A E H <> S+ 0 0 48 -3,-1.5 4,-1.6 -12,-0.4 -1,-0.2 0.892 106.5 46.2 -68.3 -37.8 49.8 60.8 35.8 21 21 A R H X S+ 0 0 101 -4,-0.9 4,-2.5 -3,-0.5 -2,-0.2 0.875 110.7 54.0 -69.8 -37.8 49.4 64.3 34.3 22 22 A I H X S+ 0 0 0 -4,-1.9 4,-1.8 2,-0.2 5,-0.2 0.919 106.4 50.8 -62.9 -44.0 48.4 62.8 31.0 23 23 A A H X S+ 0 0 0 -4,-2.3 4,-1.4 1,-0.2 -1,-0.2 0.918 113.4 46.3 -60.8 -41.6 45.6 60.7 32.7 24 24 A K H < S+ 0 0 129 -4,-1.6 -2,-0.2 1,-0.2 -1,-0.2 0.875 111.1 50.2 -69.4 -38.4 44.3 63.8 34.3 25 25 A D H < S+ 0 0 84 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.796 117.2 40.3 -70.4 -29.8 44.4 66.0 31.2 26 26 A L H >< S+ 0 0 5 -4,-1.8 3,-2.0 -5,-0.2 -1,-0.2 0.652 87.5 113.2 -93.0 -17.6 42.5 63.5 29.1 27 27 A D T 3< S+ 0 0 81 -4,-1.4 10,-0.2 1,-0.3 3,-0.1 -0.360 89.0 5.6 -60.1 121.8 40.1 62.5 31.8 28 28 A G T 3 S+ 0 0 46 8,-2.0 -1,-0.3 1,-0.3 9,-0.1 0.402 96.7 129.2 88.4 -3.7 36.6 63.5 30.9 29 29 A I < - 0 0 45 -3,-2.0 7,-2.6 7,-0.1 2,-0.4 -0.297 46.6-139.1 -79.6 170.7 37.4 64.8 27.4 30 30 A K E -C 35 0A 120 5,-0.2 2,-0.8 -3,-0.1 5,-0.2 -0.994 12.6-162.7-136.3 133.7 35.5 63.8 24.3 31 31 A I E > S-C 34 0A 41 3,-1.7 3,-1.4 -2,-0.4 2,-0.4 -0.871 77.9 -48.4-112.1 95.0 36.7 63.0 20.8 32 32 A G T 3 S- 0 0 65 -2,-0.8 0, 0.0 1,-0.3 0, 0.0 -0.674 122.0 -25.4 78.3-128.0 33.5 63.2 18.7 33 33 A D T 3 S+ 0 0 152 -2,-0.4 -1,-0.3 -3,-0.1 2,-0.2 0.553 115.2 107.2 -94.7 -8.0 30.8 61.3 20.5 34 34 A A E < - C 0 31A 9 -3,-1.4 -3,-1.7 -32,-0.1 2,-0.5 -0.509 62.5-143.0 -73.3 133.2 33.4 59.0 22.3 35 35 A Q E -aC 2 30A 69 -34,-2.3 -32,-3.0 -2,-0.2 2,-0.4 -0.846 9.3-151.6-101.4 131.1 34.0 59.7 26.0 36 36 A V E -a 3 0A 1 -7,-2.6 -8,-2.0 -2,-0.5 2,-0.5 -0.846 5.4-162.1-104.0 135.9 37.5 59.4 27.5 37 37 A F E -a 4 0A 47 -34,-3.0 -32,-3.0 -2,-0.4 2,-0.5 -0.969 4.0-160.0-117.0 128.9 38.1 58.4 31.1 38 38 A G E +a 5 0A 7 -2,-0.5 2,-0.4 -34,-0.2 -32,-0.2 -0.940 15.4 171.8-113.1 126.6 41.4 59.1 32.7 39 39 A R E -a 6 0A 70 -34,-2.3 -32,-1.7 -2,-0.5 2,-0.4 -0.988 24.9-136.4-135.6 143.3 42.5 57.2 35.8 40 40 A V E -a 7 0A 49 -2,-0.4 -32,-0.2 -34,-0.2 -20,-0.1 -0.841 18.7-153.5-101.5 133.9 45.7 57.0 37.8 41 41 A L E -a 8 0A 2 -34,-3.2 -32,-1.7 -2,-0.4 2,-0.2 -0.772 17.0-116.9-106.3 149.1 47.0 53.6 38.9 42 42 A P - 0 0 22 0, 0.0 2,-1.7 0, 0.0 9,-0.1 -0.545 22.1-122.5 -81.3 148.7 49.3 52.9 42.0 43 43 A V S S+ 0 0 3 -33,-0.2 50,-2.6 -2,-0.2 2,-0.4 -0.481 76.4 113.0 -90.2 66.7 52.7 51.4 41.4 44 44 A V > - 0 0 9 -2,-1.7 4,-2.8 48,-0.2 5,-0.3 -0.978 68.5-122.3-142.0 123.0 51.9 48.5 43.6 45 45 A F T 4 S+ 0 0 4 -2,-0.4 2,-2.2 2,-0.2 51,-0.0 -0.297 96.9 10.1 -61.6 146.7 51.5 44.8 42.7 46 46 A G T > S+ 0 0 24 1,-0.2 4,-2.8 4,-0.0 3,-0.4 -0.476 124.1 63.5 82.6 -71.0 48.1 43.4 43.6 47 47 A K H > S+ 0 0 102 -2,-2.2 4,-2.2 1,-0.3 -1,-0.2 0.895 102.7 48.8 -52.7 -44.3 46.7 46.8 44.5 48 48 A A H X S+ 0 0 0 -4,-2.8 4,-2.7 2,-0.2 -1,-0.3 0.839 110.1 53.8 -65.9 -31.1 47.0 48.0 40.9 49 49 A K H > S+ 0 0 75 -3,-0.4 4,-3.0 -5,-0.3 5,-0.3 0.972 108.3 47.7 -65.9 -52.7 45.4 44.8 39.8 50 50 A E H X S+ 0 0 110 -4,-2.8 4,-2.2 1,-0.2 -2,-0.2 0.882 115.3 46.1 -55.6 -41.2 42.4 45.3 42.0 51 51 A V H X S+ 0 0 45 -4,-2.2 4,-2.6 -5,-0.2 5,-0.2 0.935 113.1 47.8 -69.1 -46.1 42.1 48.9 40.8 52 52 A L H X S+ 0 0 0 -4,-2.7 4,-2.8 2,-0.2 5,-0.2 0.936 114.6 47.3 -59.3 -47.1 42.5 48.1 37.1 53 53 A E H X S+ 0 0 64 -4,-3.0 4,-2.5 1,-0.2 5,-0.2 0.921 113.6 47.3 -60.7 -46.8 39.9 45.3 37.4 54 54 A K H X S+ 0 0 156 -4,-2.2 4,-2.0 -5,-0.3 -1,-0.2 0.865 113.8 47.9 -64.4 -37.1 37.4 47.5 39.3 55 55 A T H X S+ 0 0 8 -4,-2.6 4,-3.0 2,-0.2 5,-0.4 0.919 112.3 48.4 -70.7 -43.6 37.8 50.3 36.8 56 56 A L H X S+ 0 0 0 -4,-2.8 4,-2.6 -5,-0.2 -2,-0.2 0.922 113.6 46.5 -62.6 -45.0 37.4 48.1 33.8 57 57 A E H < S+ 0 0 103 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.921 115.4 48.9 -62.5 -42.4 34.3 46.5 35.3 58 58 A E H < S+ 0 0 107 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.952 125.8 23.3 -61.7 -55.4 33.0 49.9 36.2 59 59 A I H < S- 0 0 4 -4,-3.0 -3,-0.2 -5,-0.1 -2,-0.2 0.843 81.2-154.9 -84.0 -35.7 33.5 51.7 32.8 60 60 A K < - 0 0 97 -4,-2.6 -58,-0.1 -5,-0.4 -3,-0.1 0.969 25.9-158.4 54.7 57.9 33.5 48.6 30.5 61 61 A P - 0 0 0 0, 0.0 99,-0.2 0, 0.0 -58,-0.2 -0.131 25.3-146.9 -63.3 162.0 35.6 50.6 27.9 62 62 A D S S+ 0 0 39 -60,-3.0 99,-2.3 1,-0.3 98,-0.5 0.726 91.4 29.8 -97.0 -32.6 35.8 49.7 24.3 63 63 A I E -bd 3 161A 1 -61,-1.4 -59,-3.2 97,-0.2 2,-0.5 -0.988 68.6-167.5-130.3 135.8 39.4 50.8 24.1 64 64 A A E -bd 4 162A 0 97,-2.2 99,-1.5 -2,-0.4 2,-0.6 -0.978 4.4-177.8-128.1 120.0 42.0 50.8 26.9 65 65 A I E -bd 5 163A 0 -61,-3.3 -59,-1.8 -2,-0.5 2,-0.5 -0.944 7.6-165.0-121.7 111.0 45.3 52.6 26.5 66 66 A H E -bd 6 164A 0 97,-2.1 99,-3.1 -2,-0.6 2,-0.4 -0.833 6.7-163.8 -98.1 127.2 47.7 52.3 29.4 67 67 A V E + d 0 165A 1 -61,-2.6 2,-0.3 -2,-0.5 99,-0.2 -0.874 11.0 173.0-112.9 143.5 50.5 54.7 29.6 68 68 A G E - d 0 166A 0 97,-2.1 99,-2.4 -2,-0.4 2,-0.4 -0.959 35.2-101.3-145.4 162.7 53.7 54.4 31.6 69 69 A L E - d 0 167A 5 -2,-0.3 73,-0.1 97,-0.2 100,-0.1 -0.715 26.6-167.5 -86.4 131.0 57.1 56.2 32.2 70 70 A A > - 0 0 5 97,-2.5 3,-2.2 -2,-0.4 99,-0.3 -0.789 16.4-146.2-120.5 85.4 60.1 54.5 30.5 71 71 A P T 3 S+ 0 0 68 0, 0.0 3,-0.1 0, 0.0 115,-0.1 -0.241 83.5 18.5 -51.6 130.1 63.2 56.1 31.9 72 72 A G T 3 S+ 0 0 44 113,-0.4 2,-0.2 1,-0.3 114,-0.1 0.178 90.0 129.7 94.6 -19.4 66.0 56.3 29.3 73 73 A R < - 0 0 61 -3,-2.2 96,-0.4 94,-0.2 -1,-0.3 -0.499 44.9-158.6 -70.2 138.7 63.6 55.9 26.4 74 74 A S + 0 0 8 -2,-0.2 540,-0.3 537,-0.2 2,-0.3 0.618 66.8 19.7 -95.9 -14.2 64.2 58.5 23.7 75 75 A A S S- 0 0 0 538,-0.1 56,-0.2 110,-0.1 2,-0.1 -0.881 95.2 -70.8-145.7 174.4 60.9 58.4 21.9 76 76 A I E -e 131 0A 1 54,-1.8 56,-2.0 -2,-0.3 2,-0.4 -0.483 50.9-163.8 -67.5 139.1 57.3 57.3 22.2 77 77 A S E -eF 132 166A 0 89,-2.1 89,-2.7 54,-0.2 2,-0.5 -0.989 11.6-150.4-134.2 126.3 57.2 53.5 22.1 78 78 A I E -eF 133 165A 0 54,-2.3 56,-2.6 -2,-0.4 2,-0.3 -0.841 24.8-125.5 -95.4 124.4 54.1 51.4 21.5 79 79 A E E -eF 134 164A 0 85,-2.6 85,-0.5 -2,-0.5 56,-0.2 -0.536 24.2-176.1 -76.7 129.8 54.2 48.0 23.2 80 80 A R + 0 0 19 54,-2.6 33,-2.7 -2,-0.3 2,-0.4 0.859 65.4 34.7 -88.9 -41.0 53.6 45.0 21.1 81 81 A I E -G 112 0B 2 53,-0.4 56,-0.6 31,-0.2 2,-0.4 -0.931 56.0-157.7-127.7 143.5 53.7 42.2 23.6 82 82 A A E -G 111 0B 0 29,-2.5 29,-2.1 -2,-0.4 2,-0.4 -0.960 21.5-146.5-115.3 131.7 52.5 41.6 27.2 83 83 A V E -G 110 0B 10 -2,-0.4 2,-2.2 55,-0.3 27,-0.2 -0.837 15.4-130.2-107.8 138.8 54.2 38.8 29.2 84 84 A N S S+ 0 0 9 25,-2.4 2,-0.3 -2,-0.4 26,-0.1 -0.389 77.7 83.8 -80.1 63.8 52.7 36.6 31.9 85 85 A A - 0 0 8 -2,-2.2 2,-0.4 17,-0.3 -2,-0.1 -0.990 58.7-148.0-159.9 159.2 55.5 37.2 34.4 86 86 A I B +H 101 0C 10 15,-2.0 15,-1.8 -2,-0.3 14,-0.2 -0.998 26.3 153.1-134.5 126.5 56.8 39.5 37.1 87 87 A D - 0 0 17 52,-2.2 12,-0.2 -2,-0.4 52,-0.2 -0.485 28.7-160.1-151.9 69.5 60.5 40.0 37.8 88 88 A A - 0 0 0 10,-1.9 52,-0.1 1,-0.2 4,-0.1 -0.370 12.4-158.4 -60.5 121.0 60.7 43.5 39.3 89 89 A R S S+ 0 0 153 -2,-0.2 -1,-0.2 2,-0.1 8,-0.0 0.872 86.4 22.1 -65.7 -37.3 64.2 44.9 39.1 90 90 A I S S- 0 0 72 6,-0.1 8,-0.2 1,-0.1 -3,-0.0 -0.853 97.5 -97.3-125.4 160.9 63.2 47.3 41.9 91 91 A P - 0 0 57 0, 0.0 6,-0.2 0, 0.0 -79,-0.2 -0.308 39.7-111.5 -74.7 164.7 60.5 47.0 44.5 92 92 A D > - 0 0 6 4,-1.7 3,-2.1 -81,-0.1 -48,-0.2 -0.133 48.4 -77.5 -83.1-173.4 57.1 48.7 44.1 93 93 A N T 3 S+ 0 0 68 -50,-2.6 -49,-0.1 1,-0.3 -1,-0.1 0.441 133.9 53.5 -69.3 3.4 55.9 51.6 46.3 94 94 A E T 3 S- 0 0 134 -51,-0.2 -1,-0.3 2,-0.1 3,-0.1 0.318 122.3-104.0-113.6 -0.2 55.2 49.1 49.1 95 95 A G S < S+ 0 0 55 -3,-2.1 2,-0.6 1,-0.3 -2,-0.1 0.546 71.6 148.0 87.6 8.7 58.6 47.6 49.0 96 96 A K - 0 0 80 -51,-0.0 -4,-1.7 -6,-0.0 2,-0.7 -0.687 23.8-178.4 -84.9 117.5 57.5 44.4 47.2 97 97 A K - 0 0 104 -2,-0.6 2,-0.4 -6,-0.2 -1,-0.0 -0.873 9.2-170.7-115.9 94.0 60.1 42.9 44.9 98 98 A I - 0 0 40 -2,-0.7 -10,-1.9 -8,-0.2 2,-0.4 -0.736 3.6-164.9 -89.5 133.4 58.5 39.9 43.2 99 99 A E - 0 0 78 -2,-0.4 -12,-0.2 -12,-0.2 -2,-0.0 -0.976 58.6 -12.9-125.6 132.2 60.9 37.7 41.2 100 100 A D S S+ 0 0 80 -2,-0.4 -13,-0.2 -14,-0.2 -1,-0.2 0.923 89.7 135.7 47.2 60.8 60.1 35.0 38.7 101 101 A E B -H 86 0C 111 -15,-1.8 -15,-2.0 -3,-0.1 -1,-0.2 -0.990 53.8-115.3-135.7 142.0 56.4 34.7 39.4 102 102 A P - 0 0 65 0, 0.0 -17,-0.3 0, 0.0 -18,-0.1 -0.352 9.4-144.9 -73.7 158.1 53.5 34.5 36.9 103 103 A I S S+ 0 0 22 1,-0.3 -19,-0.1 -19,-0.1 -18,-0.1 0.900 94.1 13.7 -85.6 -50.4 50.8 37.2 36.7 104 104 A V S > S- 0 0 33 4,-0.1 3,-2.3 3,-0.1 -1,-0.3 -0.862 87.1-132.7-129.6 99.4 48.0 34.8 36.0 105 105 A P T 3 S+ 0 0 103 0, 0.0 -4,-0.0 0, 0.0 0, 0.0 -0.163 90.1 11.1 -50.5 133.4 48.7 31.1 36.6 106 106 A G T 3 S+ 0 0 91 1,-0.3 3,-0.1 3,-0.0 0, 0.0 0.276 101.4 120.1 81.5 -13.1 47.7 28.8 33.7 107 107 A A S < S- 0 0 19 -3,-2.3 -1,-0.3 1,-0.2 -3,-0.1 -0.381 77.8 -67.2 -80.9 164.1 47.0 31.8 31.5 108 108 A P - 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0 0 3 16,-0.2 3,-1.9 -3,-0.1 4,-0.6 -0.775 27.1-110.2 -98.9 146.4 64.6 68.4 16.8 599 171 C P H >> S+ 0 0 10 0, 0.0 3,-2.0 0, 0.0 4,-0.7 0.869 115.6 53.4 -41.9 -56.4 61.6 65.9 17.0 600 172 C E H 34 S+ 0 0 95 1,-0.3 4,-0.4 2,-0.2 3,-0.2 0.702 101.4 62.9 -58.1 -19.6 60.7 65.9 13.3 601 173 C Q H <4 S+ 0 0 4 -3,-1.9 3,-0.3 1,-0.2 -1,-0.3 0.716 97.3 57.4 -77.3 -21.1 64.3 65.1 12.5 602 174 C I H X< S+ 0 0 2 -3,-2.0 3,-1.4 -4,-0.6 -1,-0.2 0.699 84.6 80.2 -82.3 -21.3 64.0 61.8 14.3 603 175 C I T 3< S+ 0 0 36 -4,-0.7 -1,-0.2 1,-0.3 -2,-0.1 0.862 83.8 62.6 -53.7 -39.4 61.1 60.5 12.2 604 176 C D T 3 S+ 0 0 114 -4,-0.4 2,-0.3 -3,-0.3 -1,-0.3 0.105 97.5 69.8 -76.4 25.0 63.4 59.5 9.3 605 177 C K < + 0 0 44 -3,-1.4 -1,-0.1 1,-0.1 6,-0.0 -0.821 49.7 105.5-149.4 103.3 65.1 57.0 11.6 606 178 C I S S+ 0 0 78 -2,-0.3 5,-0.1 5,-0.1 -1,-0.1 0.391 79.8 50.4-149.9 -16.2 63.5 53.8 12.9 607 179 C G S S+ 0 0 22 -3,-0.1 3,-0.1 3,-0.1 -2,-0.1 0.603 103.6 61.8-103.5 -14.6 65.0 50.9 11.0 608 180 C K S S- 0 0 166 1,-0.1 2,-0.1 -304,-0.0 3,-0.1 0.878 109.5 -43.0 -74.6-102.6 68.7 51.9 11.6 609 181 C G S S- 0 0 42 1,-0.2 2,-0.4 -323,-0.0 -1,-0.1 -0.218 90.8 -33.3-114.4-154.4 69.7 51.9 15.2 610 182 C Q S S- 0 0 142 1,-0.1 -1,-0.2 -2,-0.1 -3,-0.1 -0.541 78.8 -95.8 -71.1 124.7 68.3 53.1 18.6 611 183 C V - 0 0 13 -2,-0.4 -537,-0.2 -5,-0.1 -1,-0.1 -0.096 44.9-117.1 -43.3 121.6 66.2 56.2 18.0 612 184 C P - 0 0 30 0, 0.0 -1,-0.1 0, 0.0 -111,-0.1 -0.225 30.7-100.6 -63.4 151.2 68.3 59.4 18.7 613 185 C P - 0 0 22 0, 0.0 -16,-0.6 0, 0.0 -113,-0.4 -0.300 43.7-174.7 -69.4 157.0 67.4 61.8 21.5 614 186 C S B -Jk 186 597D 2 -428,-0.5 -428,-0.5 -540,-0.3 2,-0.3 -0.937 20.6-149.6-148.0 169.8 65.6 65.0 20.7 615 187 C M - 0 0 4 -18,-2.2 -428,-0.1 -2,-0.3 5,-0.1 -0.990 36.5-103.1-142.4 133.5 64.3 68.3 22.2 616 188 C C >> - 0 0 12 -2,-0.3 4,-1.5 -18,-0.2 3,-1.0 -0.309 29.9-120.0 -62.4 141.1 61.3 70.2 21.0 617 189 C Y H >> S+ 0 0 12 1,-0.3 4,-2.9 2,-0.2 3,-0.5 0.870 109.4 59.0 -45.4 -51.1 62.1 73.3 19.0 618 190 C E H 3> S+ 0 0 128 1,-0.3 4,-2.2 2,-0.2 -1,-0.3 0.862 106.3 48.6 -50.4 -41.1 60.3 75.7 21.4 619 191 C M H <> S+ 0 0 29 -3,-1.0 4,-1.8 2,-0.2 -1,-0.3 0.839 112.0 49.3 -70.4 -32.6 62.6 74.6 24.2 620 192 C E H > - 0 0 8 -2,-0.3 3,-1.2 -7,-0.1 4,-0.9 -0.960 12.6-150.7-138.5 116.1 91.4 50.4 38.5 660 18 D P H >> S+ 0 0 0 0, 0.0 4,-2.3 0, 0.0 3,-0.6 0.847 95.4 62.6 -56.1 -35.8 92.6 48.5 35.5 661 19 D T H 3> S+ 0 0 0 1,-0.3 4,-2.7 2,-0.2 5,-0.2 0.797 95.7 60.3 -61.2 -30.0 95.3 51.1 34.8 662 20 D E H <> S+ 0 0 47 -3,-1.2 4,-1.6 -12,-0.5 -1,-0.3 0.894 108.9 43.3 -64.5 -39.0 96.9 50.3 38.1 663 21 D R H < S+ 0 0 6 -4,-2.1 3,-1.4 -5,-0.2 -1,-0.2 0.697 87.9 106.9 -86.6 -21.6 104.4 46.8 32.2 669 27 D D T 3< S+ 0 0 70 -4,-1.4 10,-0.2 1,-0.2 3,-0.1 -0.295 87.7 13.4 -57.1 137.7 106.9 48.0 34.8 670 28 D G T 3 S+ 0 0 45 8,-1.9 -1,-0.2 1,-0.2 9,-0.1 0.126 95.8 121.1 84.3 -24.2 110.3 46.4 34.2 671 29 D I < - 0 0 51 -3,-1.4 7,-2.2 -4,-0.1 2,-0.4 -0.203 51.8-139.8 -69.6 168.7 109.7 45.0 30.8 672 30 D K E -G 677 0M 123 5,-0.2 2,-0.6 -3,-0.1 5,-0.2 -0.992 10.9-159.7-134.2 139.2 111.8 46.0 27.8 673 31 D I E > S-G 676 0M 35 3,-1.9 3,-1.6 -2,-0.4 2,-0.3 -0.882 73.7 -53.8-117.0 93.1 110.9 46.7 24.2 674 32 D G T 3 S- 0 0 65 -2,-0.6 0, 0.0 1,-0.3 0, 0.0 -0.600 121.2 -21.4 72.7-131.3 114.1 46.3 22.2 675 33 D D T 3 S+ 0 0 159 -2,-0.3 -1,-0.3 -3,-0.1 2,-0.2 0.585 116.5 104.6 -87.1 -9.6 116.7 48.5 23.9 676 34 D A E < - G 0 673M 6 -3,-1.6 -3,-1.9 -32,-0.1 2,-0.5 -0.514 63.1-143.3 -76.4 136.9 114.0 50.7 25.6 677 35 D Q E -eG 644 672M 51 -34,-2.7 -32,-3.5 -2,-0.2 2,-0.5 -0.869 11.1-147.8-103.0 130.2 113.3 50.3 29.3 678 36 D V E -e 645 0M 0 -7,-2.2 -8,-1.9 -2,-0.5 2,-0.5 -0.846 8.1-163.1-103.2 130.5 109.7 50.6 30.5 679 37 D F E -e 646 0M 47 -34,-3.1 -32,-3.0 -2,-0.5 2,-0.6 -0.944 2.6-160.4-113.7 128.0 108.8 52.0 34.0 680 38 D G E +e 647 0M 9 -2,-0.5 2,-0.4 -34,-0.2 -32,-0.2 -0.928 16.1 170.4-112.9 119.3 105.4 51.5 35.5 681 39 D R E -e 648 0M 67 -34,-2.2 -32,-1.5 -2,-0.6 2,-0.5 -0.961 25.2-136.4-128.7 144.5 104.3 53.7 38.3 682 40 D V E -e 649 0M 38 -2,-0.4 -32,-0.2 -34,-0.2 -20,-0.1 -0.866 17.5-149.8-103.2 129.2 100.9 54.1 40.0 683 41 D L E -e 650 0M 1 -34,-3.5 -32,-1.5 -2,-0.5 2,-0.1 -0.718 18.0-115.7 -98.9 146.4 99.5 57.6 40.8 684 42 D P - 0 0 16 0, 0.0 2,-1.0 0, 0.0 -31,-0.1 -0.458 21.2-124.9 -76.3 150.6 97.3 58.5 43.7 685 43 D V S S+ 0 0 7 -33,-0.2 50,-2.5 -2,-0.1 2,-0.4 -0.369 78.6 102.1 -93.2 55.6 93.8 59.8 42.9 686 44 D V S > S- 0 0 14 -2,-1.0 4,-2.2 48,-0.2 5,-0.2 -0.999 74.4-117.3-139.1 133.0 94.2 63.0 44.9 687 45 D F T 4 S+ 0 0 5 -2,-0.4 2,-2.2 51,-0.2 -2,-0.0 -0.338 98.7 14.5 -65.9 151.9 95.0 66.5 43.6 688 46 D G T > S+ 0 0 31 1,-0.2 4,-2.7 4,-0.0 -1,-0.2 -0.350 122.4 62.3 81.9 -60.9 98.3 67.9 44.7 689 47 D K H > S+ 0 0 100 -2,-2.2 4,-2.7 1,-0.2 -1,-0.2 0.885 104.4 49.4 -64.0 -36.9 99.6 64.5 45.9 690 48 D A H X S+ 0 0 0 -4,-2.2 4,-2.6 2,-0.2 -1,-0.2 0.881 110.5 49.8 -68.6 -38.9 99.3 63.3 42.3 691 49 D K H > S+ 0 0 70 -5,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.914 112.4 48.6 -64.4 -43.2 101.2 66.4 41.1 692 50 D E H X S+ 0 0 88 -4,-2.7 4,-2.3 2,-0.2 -2,-0.2 0.956 114.0 43.6 -61.7 -54.4 103.9 65.8 43.7 693 51 D V H X S+ 0 0 43 -4,-2.7 4,-2.6 1,-0.2 5,-0.2 0.919 113.7 51.7 -59.2 -45.6 104.3 62.1 42.9 694 52 D L H X S+ 0 0 4 -4,-2.6 4,-2.5 -5,-0.2 5,-0.2 0.905 109.8 50.7 -57.9 -42.8 104.3 62.8 39.1 695 53 D E H X S+ 0 0 87 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.915 112.1 44.9 -62.6 -46.6 107.0 65.5 39.6 696 54 D K H X S+ 0 0 117 -4,-2.3 4,-3.2 2,-0.2 5,-0.2 0.947 113.3 51.5 -63.4 -48.7 109.3 63.2 41.6 697 55 D T H X S+ 0 0 11 -4,-2.6 4,-2.7 1,-0.2 5,-0.5 0.927 112.8 43.8 -54.6 -51.2 108.8 60.3 39.2 698 56 D L H X S+ 0 0 1 -4,-2.5 4,-2.6 -5,-0.2 -1,-0.2 0.922 115.3 49.7 -62.2 -42.1 109.6 62.3 36.1 699 57 D E H < S+ 0 0 83 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.910 115.1 44.4 -61.9 -43.2 112.6 64.0 37.8 700 58 D E H < S+ 0 0 128 -4,-3.2 -2,-0.2 -5,-0.2 -1,-0.2 0.938 126.5 27.1 -66.6 -52.2 113.9 60.6 38.9 701 59 D I H < S- 0 0 9 -4,-2.7 -3,-0.2 -5,-0.2 -2,-0.2 0.833 81.3-155.5 -83.3 -36.5 113.5 58.7 35.7 702 60 D K < - 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