==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/DNA 06-MAY-10 3MX4 . COMPND 2 MOLECULE: ECO29KIR; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR A.N.S.MAK,A.R.LAMBERT,B.L.STODDARD . 1680 8 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 80571.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1054 62.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 28 1.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 146 8.7 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 . 0 0.0 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 . 70 4.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 248 14.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 455 27.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 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 12 13 2 0 0 0 0 2 9 6 5 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 5 6 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 8 0 0 5 3 4 4 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 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 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 2 A H 0 0 91 0, 0.0 1510,-0.2 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 -81.0 38.6 28.2 95.4 2 3 A N + 0 0 89 1,-0.1 2,-0.3 0, 0.0 1510,-0.1 0.386 360.0 80.4 79.5 1.0 40.7 29.8 98.2 3 4 A K S S- 0 0 101 1508,-0.4 -1,-0.1 0, 0.0 0, 0.0 -0.998 90.7 -97.3-143.2 132.7 38.0 32.6 98.0 4 5 A K - 0 0 165 -2,-0.3 2,-0.2 1,-0.1 0, 0.0 -0.039 41.5-106.8 -47.8 146.4 34.4 32.9 99.5 5 6 A F + 0 0 21 2,-0.0 2,-0.2 1505,-0.0 -1,-0.1 -0.577 44.8 158.5 -80.9 144.3 31.3 32.0 97.3 6 7 A D > - 0 0 68 -2,-0.2 3,-1.4 1,-0.1 4,-0.1 -0.619 30.2-153.0-170.6 97.2 29.0 34.9 96.0 7 8 A R G > S+ 0 0 76 1,-0.2 3,-1.7 -2,-0.2 4,-0.2 0.764 89.9 67.2 -40.5 -40.9 26.7 34.4 93.0 8 9 A S G > S+ 0 0 86 1,-0.3 3,-1.6 2,-0.2 -1,-0.2 0.836 88.5 63.6 -62.1 -35.3 26.8 38.1 92.1 9 10 A E G < S+ 0 0 80 -3,-1.4 -1,-0.3 1,-0.3 -2,-0.1 0.357 102.3 51.8 -70.1 6.9 30.4 38.2 91.1 10 11 A H G < S+ 0 0 0 -3,-1.7 1596,-2.9 1499,-0.1 2,-0.4 0.286 80.8 109.5-125.7 2.9 29.8 35.8 88.2 11 12 A V B < -a 1606 0A 14 -3,-1.6 2,-0.5 1594,-0.2 1596,-0.2 -0.707 49.1-164.1 -88.1 133.8 26.9 37.6 86.5 12 13 A Y + 0 0 12 1594,-2.3 2,-0.4 -2,-0.4 1596,-0.4 -0.966 10.8 174.6-120.5 120.2 27.7 39.1 83.1 13 14 A R + 0 0 157 -2,-0.5 2,-0.2 1594,-0.1 3,-0.1 -0.983 8.6 166.6-119.3 138.9 25.5 41.7 81.4 14 15 A N >> + 0 0 21 -2,-0.4 4,-1.6 1,-0.1 3,-1.0 -0.673 8.5 179.2-142.2 97.1 26.2 43.6 78.3 15 16 A D H 3> S+ 0 0 118 1,-0.3 4,-2.4 2,-0.2 5,-0.2 0.892 85.7 63.3 -65.1 -37.2 23.3 45.4 76.8 16 17 A S H 3> S+ 0 0 63 1,-0.2 4,-2.3 2,-0.2 -1,-0.3 0.866 101.6 50.6 -42.7 -45.5 25.6 46.6 74.0 17 18 A F H <> S+ 0 0 0 -3,-1.0 4,-2.1 2,-0.2 -1,-0.2 0.878 106.4 55.7 -69.6 -35.7 26.1 42.9 72.9 18 19 A L H X S+ 0 0 47 -4,-1.6 4,-2.0 2,-0.2 -2,-0.2 0.939 108.9 46.3 -64.5 -40.4 22.3 42.5 72.9 19 20 A E H X S+ 0 0 132 -4,-2.4 4,-2.8 1,-0.2 -2,-0.2 0.945 108.4 56.1 -60.6 -46.3 22.0 45.5 70.5 20 21 A L H X S+ 0 0 8 -4,-2.3 4,-2.1 1,-0.2 -1,-0.2 0.868 108.8 47.4 -52.6 -41.2 24.8 44.1 68.3 21 22 A I H X S+ 0 0 10 -4,-2.1 4,-2.8 2,-0.2 -1,-0.2 0.872 108.8 53.3 -69.8 -40.1 22.9 40.8 68.0 22 23 A K H X S+ 0 0 160 -4,-2.0 4,-2.5 2,-0.2 5,-0.2 0.914 108.4 52.0 -59.2 -41.9 19.7 42.6 67.1 23 24 A D H X S+ 0 0 81 -4,-2.8 4,-3.0 2,-0.2 5,-0.2 0.949 108.8 48.1 -62.0 -47.6 21.6 44.4 64.4 24 25 A A H X S+ 0 0 1 -4,-2.1 4,-2.6 1,-0.2 -2,-0.2 0.938 112.0 52.1 -60.5 -41.1 22.9 41.0 63.0 25 26 A V H X S+ 0 0 14 -4,-2.8 4,-2.0 1,-0.2 -2,-0.2 0.915 111.1 44.4 -60.0 -44.1 19.4 39.7 63.1 26 27 A R H X S+ 0 0 213 -4,-2.5 4,-0.9 2,-0.2 -1,-0.2 0.842 110.7 55.0 -72.1 -34.1 17.9 42.7 61.2 27 28 A F H >< S+ 0 0 66 -4,-3.0 3,-1.0 -5,-0.2 4,-0.4 0.952 107.9 51.4 -59.4 -42.4 20.8 42.5 58.7 28 29 A F H >< S+ 0 0 3 -4,-2.6 3,-2.1 1,-0.2 -2,-0.2 0.968 104.1 56.6 -55.9 -54.9 19.8 38.8 58.1 29 30 A S H 3< S+ 0 0 41 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.610 110.4 43.6 -50.9 -24.8 16.2 39.6 57.4 30 31 A G T << S+ 0 0 67 -3,-1.0 -1,-0.3 -4,-0.9 -2,-0.2 0.240 85.1 112.2-110.1 11.2 17.0 42.1 54.6 31 32 A T S < S- 0 0 4 -3,-2.1 1457,-0.1 -4,-0.4 96,-0.1 -0.451 81.9 -79.7 -78.5 159.6 19.6 40.1 52.7 32 33 A P - 0 0 24 0, 0.0 94,-0.4 0, 0.0 2,-0.4 -0.305 41.6-132.8 -65.2 142.0 18.7 38.8 49.3 33 34 A V - 0 0 2 92,-0.1 2,-0.3 1446,-0.1 92,-0.2 -0.741 28.1-175.5 -88.9 137.7 16.7 35.7 49.0 34 35 A H E -E 124 0B 1 90,-3.2 90,-3.2 -2,-0.4 1449,-0.0 -0.884 30.7 -89.6-128.2 165.4 17.8 33.0 46.6 35 36 A S E -E 123 0B 29 -2,-0.3 88,-0.2 88,-0.3 -1,-0.1 -0.157 64.6 -77.3 -53.7 162.8 16.7 29.6 45.2 36 37 A L S S+ 0 0 6 86,-0.9 86,-0.2 83,-0.4 -1,-0.1 -0.973 125.5 25.4-110.4 114.5 17.8 26.5 47.1 37 38 A P S S- 0 0 44 0, 0.0 -2,-0.1 0, 0.0 -1,-0.1 0.680 106.5-115.0 -83.4 170.6 20.7 26.1 46.4 38 39 A P - 0 0 11 0, 0.0 -2,-0.1 0, 0.0 1445,-0.1 -0.295 27.9-109.1 -65.8 154.9 22.0 29.5 45.4 39 40 A P S S+ 0 0 69 0, 0.0 2,-0.3 0, 0.0 1444,-0.0 0.650 98.8 41.2 -64.5 -15.9 23.0 30.0 41.8 40 41 A E S S- 0 0 108 61,-0.0 2,-0.2 2,-0.0 0, 0.0 -0.958 76.7-125.2-135.4 148.4 26.7 30.2 42.8 41 42 A R + 0 0 163 -2,-0.3 2,-0.3 -4,-0.1 57,-0.0 -0.567 37.7 176.7 -80.2 155.0 29.1 28.5 45.2 42 43 A F - 0 0 15 -2,-0.2 59,-0.5 56,-0.1 2,-0.2 -0.984 28.0-105.3-157.3 161.5 31.0 30.9 47.5 43 44 A Q + 0 0 96 -2,-0.3 55,-0.3 57,-0.1 2,-0.2 -0.576 63.3 71.5 -89.5 151.4 33.4 30.9 50.4 44 45 A G - 0 0 8 53,-2.9 56,-2.5 -2,-0.2 57,-0.4 -0.517 60.1-109.0 134.3 162.7 32.5 31.5 54.1 45 46 A A E +F 129 0B 6 84,-0.5 84,-2.8 54,-0.2 2,-0.3 -0.870 54.0 106.6-120.9 160.2 30.9 30.3 57.2 46 47 A G E -FG 128 79B 0 33,-1.8 33,-2.2 -2,-0.3 2,-0.3 -0.957 61.4 -57.0 165.9-152.6 27.6 31.8 58.7 47 48 A V E -FG 127 78B 0 80,-1.9 80,-2.3 -2,-0.3 2,-0.3 -0.822 41.0-171.1-125.8 154.1 24.0 31.1 59.2 48 49 A Y E -FG 126 77B 2 29,-2.7 29,-2.4 -2,-0.3 2,-0.3 -0.976 9.9-152.2-148.4 163.8 21.1 30.4 56.7 49 50 A A E -FG 125 76B 0 76,-2.6 76,-2.0 -2,-0.3 2,-0.4 -0.994 8.9-147.6-140.2 143.1 17.3 30.0 56.6 50 51 A L E -FG 124 75B 0 25,-2.7 24,-2.8 -2,-0.3 25,-1.2 -0.924 13.2-161.9-116.8 132.1 15.2 28.0 54.3 51 52 A Y E -FG 123 73B 4 72,-2.5 72,-1.6 -2,-0.4 2,-0.4 -0.894 5.6-146.4-116.6 151.5 11.7 29.2 53.2 52 53 A Y E +F 122 0B 2 20,-0.5 14,-0.2 -2,-0.3 70,-0.2 -0.923 25.4 162.3-119.8 137.8 8.8 27.2 51.7 53 54 A T + 0 0 40 68,-2.2 69,-0.1 -2,-0.4 -1,-0.1 0.247 46.4 107.1-134.0 11.6 6.2 28.4 49.2 54 55 A G - 0 0 0 67,-0.5 9,-0.4 64,-0.1 -2,-0.1 0.066 69.9-118.2 -84.6-166.4 4.8 25.1 47.9 55 56 A H + 0 0 109 7,-0.1 5,-0.3 8,-0.1 62,-0.0 0.304 48.8 146.9-128.3 5.0 1.5 23.3 48.4 56 57 A Y >> - 0 0 49 3,-0.2 3,-1.8 1,-0.1 4,-0.7 -0.220 60.6-117.0 -39.1 126.9 2.2 20.0 50.1 57 58 A S G >4 S+ 0 0 95 1,-0.3 3,-1.0 2,-0.2 4,-0.3 0.824 108.9 49.5 -59.4 -41.1 -0.9 19.7 52.2 58 59 A L G 34 S+ 0 0 26 1,-0.2 -1,-0.3 2,-0.1 3,-0.2 0.779 123.2 35.8 -63.0 -24.3 0.6 19.8 55.8 59 60 A Y G X4 S+ 0 0 0 -3,-1.8 3,-2.0 1,-0.1 4,-0.5 0.240 79.1 114.6-112.8 5.2 2.6 22.9 54.8 60 61 A D T XX + 0 0 55 -3,-1.0 3,-1.9 -4,-0.7 4,-0.7 0.824 66.2 70.6 -52.6 -34.4 0.2 24.7 52.5 61 62 A E H >> S+ 0 0 63 -4,-0.3 4,-2.6 1,-0.3 3,-0.8 0.810 86.3 65.9 -56.5 -31.8 -0.1 27.6 54.9 62 63 A Y H <> S+ 0 0 0 -3,-2.0 4,-2.9 1,-0.2 -1,-0.3 0.833 90.2 64.9 -57.5 -32.3 3.4 28.6 54.0 63 64 A S H <4 S+ 0 0 4 -3,-1.9 -1,-0.2 -4,-0.5 -2,-0.2 0.860 112.0 35.9 -61.2 -32.2 2.1 29.4 50.4 64 65 A R H X< S+ 0 0 141 -3,-0.8 3,-1.5 -4,-0.7 4,-0.4 0.906 117.9 48.8 -82.9 -41.9 -0.0 32.2 52.0 65 66 A I H 3< S+ 0 0 49 -4,-2.6 6,-0.2 1,-0.3 3,-0.2 0.877 123.4 34.8 -66.0 -39.5 2.4 33.3 54.8 66 67 A N T 3< S+ 0 0 5 -4,-2.9 -1,-0.3 -14,-0.2 -2,-0.2 0.036 88.2 109.2 -98.5 21.2 5.2 33.5 52.2 67 68 A R S < S+ 0 0 149 -3,-1.5 -1,-0.1 1,-0.2 -2,-0.1 0.932 93.9 16.9 -61.0 -51.7 3.0 34.7 49.2 68 69 A K S S+ 0 0 196 -4,-0.4 2,-0.3 1,-0.2 -1,-0.2 0.570 136.0 10.9-102.6 -17.1 4.3 38.4 49.0 69 70 A A S S- 0 0 39 -4,-0.2 2,-1.6 3,-0.0 3,-0.3 -0.993 78.0-100.1-160.5 158.3 7.4 38.0 51.0 70 71 A Y + 0 0 61 -2,-0.3 -4,-0.1 1,-0.2 -17,-0.0 -0.641 61.4 145.3 -86.4 85.9 9.8 35.6 52.6 71 72 A N + 0 0 93 -2,-1.6 -1,-0.2 1,-0.2 -5,-0.1 0.803 53.8 36.3 -96.0 -40.7 8.5 36.0 56.1 72 73 A L - 0 0 28 -3,-0.3 -20,-0.5 -20,-0.1 -1,-0.2 -0.963 68.7-148.3-128.7 116.9 8.7 32.7 58.0 73 74 A P E -G 51 0B 1 0, 0.0 78,-0.4 0, 0.0 -22,-0.3 -0.448 7.9-151.6 -77.9 153.1 11.5 30.2 57.5 74 75 A I E S+ 0 0 0 -24,-2.8 78,-2.3 1,-0.3 2,-0.3 0.602 82.9 14.6 -95.7 -15.5 10.9 26.5 57.9 75 76 A Y E -G 50 0B 23 -25,-1.2 -25,-2.7 77,-0.1 2,-0.4 -0.969 57.4-164.4-158.5 140.9 14.5 25.9 59.0 76 77 A V E +G 49 0B 0 -2,-0.3 2,-0.2 -27,-0.2 -27,-0.2 -0.999 23.6 166.7-127.7 130.3 17.4 27.8 60.2 77 78 A G E -G 48 0B 1 -29,-2.4 -29,-2.7 -2,-0.4 2,-0.3 -0.797 19.4-142.4-134.5-179.1 20.9 26.3 60.2 78 79 A K E -G 47 0B 78 -31,-0.2 2,-0.3 -2,-0.2 -31,-0.2 -0.913 7.9-159.4-143.5 162.0 24.6 27.1 60.6 79 80 A A E -G 46 0B 2 -33,-2.2 -33,-1.8 -2,-0.3 21,-0.2 -0.876 20.3-156.5-149.8 111.1 28.0 26.2 59.3 80 81 A V - 0 0 74 -2,-0.3 55,-0.1 -35,-0.2 -36,-0.0 -0.556 32.4 -90.2 -97.9 147.6 30.8 27.1 61.6 81 82 A P - 0 0 38 0, 0.0 -1,-0.1 0, 0.0 -36,-0.0 -0.276 37.5-103.4 -66.7 154.9 34.3 27.6 60.1 82 83 A A S S+ 0 0 75 -3,-0.1 -2,-0.0 2,-0.0 -37,-0.0 0.556 74.6 141.6 -48.4 -15.5 36.7 24.7 59.8 83 84 A G + 0 0 68 1,-0.1 2,-0.2 3,-0.0 3,-0.1 -0.104 34.9 162.8 -20.1 106.6 38.3 26.4 62.8 84 85 A W - 0 0 71 1,-0.4 -1,-0.1 1540,-0.0 1548,-0.1 -0.534 45.7 -34.6-118.8-172.4 39.2 23.2 64.6 85 86 A R S S- 0 0 56 1547,-0.2 -1,-0.4 -2,-0.2 2,-0.3 -0.319 84.2-154.8 -27.1 129.5 41.2 21.7 67.2 86 87 A Q + 0 0 28 -3,-0.1 -1,-0.1 1541,-0.1 1546,-0.0 -0.871 53.2 163.8-131.5 157.6 44.2 23.9 66.7 87 88 A S - 0 0 63 -2,-0.3 2,-1.5 2,-0.1 -2,-0.0 -0.391 43.4-136.6-156.3 86.4 47.9 24.5 67.0 88 89 A R + 0 0 191 2,-0.0 2,-0.2 1599,-0.0 -2,-0.1 -0.174 67.7 95.4 -53.2 82.6 48.4 27.5 64.7 89 90 A I S S- 0 0 19 -2,-1.5 2,-0.7 3,-0.1 -2,-0.1 -0.605 82.5 -19.3-143.4-156.8 51.5 26.2 63.0 90 91 A S S S+ 0 0 80 -2,-0.2 2,-0.1 1,-0.0 3,-0.1 -0.858 71.5 126.5-103.0 102.9 52.5 24.3 59.8 91 92 A D S S- 0 0 56 -2,-0.7 -4,-0.1 1,-0.2 -2,-0.0 -0.811 80.5-111.8 57.1 44.8 49.8 23.0 59.1 92 93 A H - 0 0 94 -2,-0.1 -1,-0.2 1,-0.1 -3,-0.1 0.356 28.0 -88.7 -41.2 170.5 50.6 24.8 55.7 93 94 A E + 0 0 91 -3,-0.1 -1,-0.1 2,-0.0 -3,-0.0 0.800 64.0 139.9 -54.3 -55.2 48.7 27.9 54.1 94 95 A T - 0 0 108 1,-0.1 2,-0.1 2,-0.0 -3,-0.0 0.474 41.9-163.0 -5.0 90.5 45.8 26.5 52.0 95 96 A R + 0 0 93 1,-0.1 -1,-0.1 2,-0.0 -2,-0.0 -0.314 31.6 30.0 -97.8 160.1 43.0 29.0 52.8 96 97 A A - 0 0 61 -2,-0.1 -1,-0.1 1,-0.1 2,-0.1 0.987 50.5-152.9 71.5 86.7 39.2 29.6 52.7 97 98 A G - 0 0 33 -54,-0.1 -53,-2.9 1,-0.1 3,-0.1 -0.231 15.8-139.2 -73.4 169.4 36.4 27.0 53.0 98 99 A S > + 0 0 33 -55,-0.3 4,-3.0 1,-0.1 5,-0.2 -0.271 48.3 142.7-125.7 40.1 33.0 27.0 51.6 99 100 A E H > S+ 0 0 41 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.891 70.5 47.7 -51.4 -50.9 31.2 25.5 54.6 100 101 A L H > S+ 0 0 0 -56,-2.5 4,-2.5 -21,-0.2 -1,-0.2 0.960 114.5 46.5 -58.8 -54.4 28.0 27.6 54.4 101 102 A S H > S+ 0 0 1 -59,-0.5 4,-2.8 -57,-0.4 -2,-0.2 0.906 112.1 50.9 -53.4 -49.9 27.6 27.0 50.8 102 103 A N H X S+ 0 0 71 -4,-3.0 4,-2.8 1,-0.2 -1,-0.2 0.930 110.7 47.9 -57.7 -42.5 28.2 23.3 51.1 103 104 A R H X S+ 0 0 86 -4,-2.5 4,-2.1 1,-0.2 -1,-0.2 0.928 111.0 50.5 -69.0 -41.4 25.7 22.9 53.9 104 105 A I H X S+ 0 0 0 -4,-2.5 4,-2.3 -5,-0.2 3,-0.4 0.965 112.4 47.8 -56.8 -46.3 23.1 24.8 52.0 105 106 A R H X S+ 0 0 72 -4,-2.8 4,-1.9 1,-0.2 -2,-0.2 0.908 109.1 55.0 -62.4 -37.6 23.8 22.5 49.0 106 107 A E H X S+ 0 0 34 -4,-2.8 4,-1.6 2,-0.2 -1,-0.2 0.848 107.5 48.3 -60.5 -38.6 23.6 19.4 51.2 107 108 A H H X S+ 0 0 5 -4,-2.1 4,-1.2 -3,-0.4 -1,-0.2 0.884 106.5 57.2 -77.5 -34.4 20.2 20.4 52.5 108 109 A G H X S+ 0 0 2 -4,-2.3 4,-2.4 -5,-0.2 3,-0.4 0.910 105.1 52.1 -51.6 -46.5 19.0 21.0 49.0 109 110 A R H X S+ 0 0 122 -4,-1.9 4,-1.6 1,-0.2 -2,-0.2 0.871 106.0 53.6 -65.7 -38.4 20.0 17.4 48.1 110 111 A N H < S+ 0 0 5 -4,-1.6 4,-0.3 2,-0.2 -1,-0.2 0.794 109.6 47.0 -62.1 -33.1 18.0 15.9 51.0 111 112 A I H >< S+ 0 0 0 -4,-1.2 3,-2.0 -3,-0.4 6,-0.3 0.929 108.1 56.9 -78.9 -42.1 14.9 17.7 49.9 112 113 A A H 3< S+ 0 0 62 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.866 102.8 56.9 -49.3 -38.5 15.5 16.5 46.3 113 114 A K T 3< S+ 0 0 99 -4,-1.6 -1,-0.3 -5,-0.1 -2,-0.2 0.567 89.9 90.8 -77.8 -7.8 15.5 12.9 47.6 114 115 A T < - 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0 0 30 20,-0.2 20,-0.1 18,-0.2 18,-0.1 -0.756 31.7-109.7-100.1 149.0 -16.0 -23.2 65.6 1442 174 G K - 0 0 48 18,-0.4 21,-0.3 -2,-0.3 -1,-0.1 -0.195 44.7 -89.4 -71.6 171.4 -14.1 -21.3 68.2 1443 175 G S > - 0 0 16 -16,-0.1 4,-1.6 19,-0.1 3,-0.3 -0.300 25.4-111.1 -89.4 159.5 -12.4 -18.1 67.3 1444 176 G D H > S+ 0 0 25 2,-0.2 4,-1.8 1,-0.2 3,-0.5 0.922 120.1 57.2 -45.8 -46.6 -8.9 -17.2 65.9 1445 177 G W H > S+ 0 0 0 -19,-2.6 4,-2.3 1,-0.3 -1,-0.2 0.910 107.3 48.8 -53.4 -43.3 -8.1 -15.7 69.4 1446 178 G D H 4 S+ 0 0 1 -3,-0.3 -1,-0.3 -20,-0.2 -2,-0.2 0.774 104.2 58.3 -71.4 -31.0 -8.9 -19.0 70.9 1447 179 G V H < S+ 0 0 23 -4,-1.6 -1,-0.2 -3,-0.5 -2,-0.2 0.907 117.6 32.3 -66.4 -35.5 -6.7 -21.0 68.5 1448 180 G I H < S+ 0 0 8 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.761 128.9 38.1 -92.4 -22.3 -3.6 -19.1 69.5 1449 181 G H S < S- 0 0 0 -4,-2.3 3,-0.3 -5,-0.3 -1,-0.2 -0.430 91.2-151.4-123.2 63.4 -4.6 -18.5 73.1 1450 182 G P + 0 0 62 0, 0.0 -66,-1.7 0, 0.0 -65,-0.4 -0.268 46.5 42.0 -60.4 158.6 -6.4 -21.5 74.6 1451 183 G G + 0 0 13 -68,-0.3 2,-0.3 1,-0.2 -5,-0.0 0.113 27.0 145.9-142.1 108.6 -8.4 -21.9 76.6 1452 184 G R >> - 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0 0 53 -2,-0.4 3,-1.7 1,-0.1 4,-0.3 -0.652 20.6-167.4-155.9 99.5 30.9 45.1 62.8 1493 16 H D T >> S+ 0 0 78 1,-0.3 3,-1.4 -2,-0.2 4,-0.6 0.710 83.2 73.0 -63.6 -23.1 34.2 46.0 64.4 1494 17 H S H 3> S+ 0 0 59 1,-0.3 4,-1.7 2,-0.2 3,-0.4 0.805 82.0 74.7 -65.0 -21.2 32.7 46.9 67.8 1495 18 H F H <> S+ 0 0 2 -3,-1.7 4,-2.7 1,-0.2 5,-0.3 0.862 85.8 61.5 -53.5 -41.1 32.2 43.2 68.2 1496 19 H L H <> S+ 0 0 73 -3,-1.4 4,-2.6 -4,-0.3 -1,-0.2 0.936 105.6 46.6 -52.0 -43.6 35.9 42.9 68.9 1497 20 H E H X S+ 0 0 107 -4,-0.6 4,-2.8 -3,-0.4 -2,-0.2 0.854 113.0 48.3 -67.6 -37.1 35.5 45.2 72.0 1498 21 H L H X S+ 0 0 23 -4,-1.7 4,-2.4 2,-0.2 -1,-0.2 0.903 113.4 45.9 -70.5 -46.7 32.4 43.4 73.4 1499 22 H I H X S+ 0 0 13 -4,-2.7 4,-2.5 2,-0.2 -2,-0.2 0.950 112.8 51.2 -65.8 -44.2 33.9 39.9 73.0 1500 23 H K H X S+ 0 0 87 -4,-2.6 4,-2.1 -5,-0.3 5,-0.3 0.964 111.4 48.6 -49.3 -56.7 37.2 41.2 74.6 1501 24 H D H X S+ 0 0 83 -4,-2.8 4,-1.7 2,-0.2 -2,-0.2 0.894 111.6 48.7 -50.7 -43.4 35.2 42.6 77.5 1502 25 H A H X S+ 0 0 3 -4,-2.4 4,-2.9 1,-0.2 -1,-0.2 0.941 111.3 50.3 -65.6 -40.5 33.2 39.4 77.9 1503 26 H V H X S+ 0 0 6 -4,-2.5 4,-2.1 1,-0.2 -1,-0.2 0.821 111.9 46.6 -66.8 -35.1 36.4 37.3 77.9 1504 27 H R H X S+ 0 0 149 -4,-2.1 4,-0.9 2,-0.2 -1,-0.2 0.766 110.2 53.5 -78.9 -28.2 38.2 39.5 80.5 1505 28 H F H >X S+ 0 0 70 -4,-1.7 3,-1.7 -5,-0.3 4,-0.7 0.988 111.7 45.2 -67.1 -56.7 35.1 39.5 82.7 1506 29 H F H >< S+ 0 0 2 -4,-2.9 3,-1.1 1,-0.3 -2,-0.2 0.882 110.2 56.2 -48.3 -46.3 35.2 35.7 82.5 1507 30 H S H 3< S+ 0 0 37 -4,-2.1 -1,-0.3 1,-0.2 -2,-0.2 0.704 110.6 43.9 -57.3 -26.3 39.0 35.7 83.2 1508 31 H G H << S+ 0 0 62 -3,-1.7 -1,-0.2 -4,-0.9 -2,-0.2 0.355 84.5 112.2-107.4 0.3 38.6 37.7 86.4 1509 32 H T S << S- 0 0 6 -3,-1.1 -1499,-0.1 -4,-0.7 96,-0.1 -0.438 82.3 -75.8 -72.5 152.6 35.6 35.9 88.0 1510 33 H P - 0 0 16 0, 0.0 2,-0.5 0, 0.0 94,-0.4 -0.150 42.7-131.0 -52.2 131.7 36.3 33.9 91.3 1511 34 H V - 0 0 16 -1510,-0.2 -1508,-0.4 92,-0.1 2,-0.3 -0.738 31.0-177.1 -87.3 131.8 38.0 30.5 91.0 1512 35 H H E -B 1602 0A 0 90,-2.7 90,-3.1 -2,-0.5 -1508,-0.1 -0.880 30.0 -94.1-125.5 161.8 36.3 27.6 92.8 1513 36 H S E -B 1601 0A 33 -2,-0.3 88,-0.2 88,-0.2 -1,-0.1 -0.074 62.0 -75.9 -53.6 167.4 36.9 24.0 93.5 1514 37 H L S S+ 0 0 7 86,-1.1 86,-0.2 83,-0.4 -1,-0.1 -0.960 127.4 24.0-110.4 114.9 35.3 21.4 91.1 1515 38 H P S S- 0 0 47 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.682 107.0-116.7 -76.1 165.6 32.4 21.4 91.9 1516 39 H P - 0 0 12 0, 0.0 -2,-0.1 0, 0.0 -4,-0.0 -0.153 27.8-107.6 -56.1 160.7 31.9 24.8 93.6 1517 40 H P S S+ 0 0 71 0, 0.0 2,-0.3 0, 0.0 -3,-0.0 0.691 97.6 38.8 -73.7 -17.7 31.0 24.8 97.3 1518 41 H E S S- 0 0 102 61,-0.0 2,-0.2 2,-0.0 0, 0.0 -0.944 77.5-121.7-128.8 154.9 27.3 25.8 96.7 1519 42 H R + 0 0 168 -2,-0.3 2,-0.3 61,-0.0 57,-0.0 -0.621 37.3 176.7 -85.3 154.1 24.5 25.0 94.2 1520 43 H F - 0 0 13 -2,-0.2 59,-0.4 56,-0.1 60,-0.2 -0.981 26.9-109.5-157.5 155.2 23.1 28.0 92.3 1521 44 H Q + 0 0 105 -2,-0.3 55,-0.3 58,-0.1 2,-0.1 -0.550 61.5 74.7 -89.4 157.9 20.6 28.9 89.6 1522 45 H G - 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0 0 39 18,-0.2 20,-0.1 20,-0.2 18,-0.1 -0.476 34.7-107.2 -71.1 141.0 33.6 3.8 69.4 1651 174 H K - 0 0 33 18,-0.5 21,-0.4 16,-0.3 2,-0.1 -0.276 45.4-102.7 -49.0 148.6 34.5 5.0 72.9 1652 175 H S > - 0 0 16 -16,-0.1 4,-2.4 19,-0.1 3,-0.3 -0.436 21.9-110.9 -83.8 159.4 36.1 8.6 72.9 1653 176 H D H > S+ 0 0 24 1,-0.3 4,-2.2 2,-0.2 5,-0.3 0.874 120.1 54.6 -53.6 -37.7 39.8 9.5 73.3 1654 177 H W H > S+ 0 0 0 -19,-2.1 4,-2.6 1,-0.2 -1,-0.3 0.921 109.2 47.4 -62.8 -39.7 39.1 10.9 76.7 1655 178 H D H 4 S+ 0 0 3 -3,-0.3 -1,-0.2 -20,-0.3 -2,-0.2 0.836 107.2 56.4 -76.3 -29.3 37.5 7.7 77.7 1656 179 H V H < S+ 0 0 23 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.963 118.4 31.2 -69.6 -42.5 40.4 5.7 76.4 1657 180 H I H < S+ 0 0 11 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.725 128.9 42.3 -86.4 -18.3 43.0 7.5 78.5 1658 181 H H S < S- 0 0 0 -4,-2.6 -1,-0.2 -5,-0.3 3,-0.2 -0.383 88.7-158.8-124.3 63.3 40.6 8.2 81.4 1659 182 H P + 0 0 55 0, 0.0 -66,-1.5 0, 0.0 -65,-0.4 -0.451 42.8 57.2 -65.4 154.2 38.5 5.2 82.1 1660 183 H G + 0 0 23 -68,-0.3 2,-0.5 -67,-0.1 -5,-0.0 0.146 29.2 129.4-147.9 114.6 35.9 4.8 83.4 1661 184 H R >> - 0 0 7 -3,-0.2 3,-1.2 1,-0.1 4,-0.8 -0.800 60.2-129.1 -67.2 130.3 32.5 6.1 82.9 1662 185 H E H >> S+ 0 0 178 -2,-0.5 3,-0.6 1,-0.3 4,-0.6 0.834 102.7 62.3 -60.6 -29.3 30.7 2.7 82.9 1663 186 H W H >4 S+ 0 0 43 1,-0.3 3,-0.6 2,-0.2 -1,-0.3 0.763 92.8 60.3 -71.8 -25.5 29.0 3.6 79.6 1664 187 H A H X4 S+ 0 0 2 -3,-1.2 3,-1.9 1,-0.2 -1,-0.3 0.849 97.1 62.6 -68.3 -28.9 32.1 3.9 77.6 1665 188 H E H << S+ 0 0 118 -4,-0.8 -1,-0.2 -3,-0.6 -2,-0.2 0.808 98.3 56.4 -66.2 -23.6 32.7 0.3 78.4 1666 189 H K T << S+ 0 0 166 -3,-0.6 2,-0.6 -4,-0.6 -1,-0.3 0.280 82.9 102.0 -92.2 6.7 29.5 -0.6 76.6 1667 190 H C < - 0 0 14 -3,-1.9 -16,-0.3 1,-0.1 -19,-0.2 -0.850 50.7-173.5 -90.6 124.6 30.7 1.1 73.3 1668 191 H T + 0 0 101 -21,-2.5 -18,-0.2 -2,-0.6 -20,-0.2 0.370 41.4 110.5-107.1 7.6 31.9 -1.6 71.0 1669 192 H G S S- 0 0 20 -20,-1.6 -18,-0.5 -22,-0.2 2,-0.5 -0.300 82.0 -88.7 -77.4 163.1 33.4 0.3 68.1 1670 193 H V - 0 0 146 -20,-0.1 2,-0.2 -2,-0.0 -20,-0.2 -0.644 53.8-163.4 -74.2 124.2 37.1 0.4 67.3 1671 194 H H - 0 0 66 -2,-0.5 -19,-0.1 1,-0.2 -1,-0.0 -0.711 25.7 -74.5-111.1 162.8 38.6 3.3 69.3 1672 195 H S - 0 0 39 -21,-0.4 -1,-0.2 -2,-0.2 -21,-0.0 -0.081 47.4-109.0 -56.8 151.9 41.8 5.2 69.1 1673 196 H E > - 0 0 124 1,-0.1 4,-1.7 4,-0.0 3,-0.3 -0.536 20.7-128.0 -71.8 142.1 45.1 3.7 70.3 1674 197 H P H > S+ 0 0 53 0, 0.0 4,-3.0 0, 0.0 5,-0.2 0.821 107.9 59.4 -61.0 -30.8 46.5 5.3 73.5 1675 198 H Y H > S+ 0 0 167 1,-0.2 4,-1.8 2,-0.2 5,-0.1 0.864 105.4 48.3 -64.0 -39.1 49.9 5.9 71.8 1676 199 H F H > S+ 0 0 108 -3,-0.3 4,-1.8 2,-0.2 -1,-0.2 0.911 113.3 46.1 -68.9 -48.5 48.3 8.1 69.2 1677 200 H I H X S+ 0 0 0 -4,-1.7 4,-2.5 1,-0.2 3,-0.4 0.968 110.7 54.4 -59.9 -48.7 46.4 10.1 71.7 1678 201 H E H X S+ 0 0 62 -4,-3.0 4,-2.1 1,-0.3 -2,-0.2 0.835 107.9 48.8 -61.3 -32.2 49.5 10.4 73.9 1679 202 H E H X S+ 0 0 78 -4,-1.8 4,-2.4 2,-0.2 -1,-0.3 0.867 107.5 54.6 -72.5 -32.3 51.6 11.9 71.0 1680 203 H R H X S+ 0 0 68 -4,-1.8 4,-2.4 -3,-0.4 -2,-0.2 0.967 109.1 49.6 -64.8 -44.5 48.8 14.3 70.2 1681 204 H I H X S+ 0 0 1 -4,-2.5 4,-1.1 1,-0.2 -2,-0.2 0.922 110.5 49.0 -54.2 -47.4 49.1 15.5 73.9 1682 205 H K H >< S+ 0 0 119 -4,-2.1 3,-0.5 1,-0.2 -1,-0.2 0.891 109.6 52.3 -60.1 -42.3 52.8 15.8 73.7 1683 206 H Q H >< S+ 0 0 129 -4,-2.4 3,-1.5 1,-0.2 -1,-0.2 0.890 103.4 58.9 -58.3 -44.6 52.4 17.8 70.4 1684 207 H Y H 3< S+ 0 0 37 -4,-2.4 3,-0.3 1,-0.2 -1,-0.2 0.824 110.0 42.8 -53.4 -35.7 50.0 20.1 72.3 1685 208 H F T << S+ 0 0 37 -4,-1.1 -1,-0.2 -3,-0.5 -2,-0.2 0.128 118.1 43.9-103.4 13.2 52.8 20.9 74.8 1686 209 H S < 0 0 96 -3,-1.5 -1,-0.2 -4,-0.1 -2,-0.1 -0.430 360.0 360.0-146.2 75.0 55.6 21.4 72.2 1687 210 H K 0 0 176 -3,-0.3 -4,-0.1 -1598,-0.0 -1599,-0.0 -0.650 360.0 360.0 77.6 360.0 53.9 23.5 69.4