==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-MAY-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 02-MAR-12 2LQD . COMPND 2 MOLECULE: CAMPHOR 5-MONOOXYGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS PUTIDA; . AUTHOR T.C.POCHAPSKY,S.S.POCHAPSKY,E.ASCIUTTO,J.MADURA,M.J.YOUNG . 405 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18442.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 271 66.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 3 0.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 38 9.4 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 . 4 1.0 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 . 12 3.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 58 14.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 140 34.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 1.7 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 4 2 0 1 0 1 0 3 1 1 2 1 0 0 0 0 0 1 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 . 3 4 1 2 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 ANTIPARALLEL BRIDGES PER LADDER . 3 1 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 10 A N 0 0 146 0, 0.0 50,-1.2 0, 0.0 49,-0.9 0.000 360.0 360.0 360.0 108.2 37.4 62.2 31.3 2 11 A L B -A 49 0A 109 47,-0.2 47,-0.2 48,-0.2 46,-0.0 -0.877 360.0-160.7-130.5 137.9 34.4 60.2 32.8 3 12 A A - 0 0 16 45,-1.7 49,-0.1 -2,-0.4 48,-0.0 -0.911 23.6-106.6-120.1 153.0 32.1 57.8 31.1 4 13 A P - 0 0 109 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 -0.290 52.4 -89.2 -77.5 161.8 28.6 56.3 31.7 5 14 A L - 0 0 55 1,-0.1 6,-0.0 2,-0.0 43,-0.0 -0.581 27.5-132.7 -85.4 133.0 28.6 52.6 32.9 6 15 A P > - 0 0 33 0, 0.0 3,-1.7 0, 0.0 -1,-0.1 -0.696 21.6-139.9 -81.0 115.5 28.4 49.8 30.2 7 16 A P T 3 S+ 0 0 127 0, 0.0 4,-0.1 0, 0.0 -2,-0.0 0.599 95.4 76.1 -69.1 -0.6 25.5 47.6 31.7 8 17 A H T 3 S+ 0 0 128 2,-0.1 -3,-0.0 293,-0.0 0, 0.0 0.927 86.3 76.9 -71.3 -27.7 27.3 44.3 30.8 9 18 A V S < S- 0 0 4 -3,-1.7 2,-0.3 292,-0.1 -4,-0.0 -0.555 87.5-136.0 -69.5 128.5 29.5 45.3 33.9 10 19 A P > - 0 0 49 0, 0.0 3,-1.1 0, 0.0 4,-0.2 -0.701 19.5-126.0 -86.7 136.4 27.6 44.6 37.2 11 20 A E G > S+ 0 0 151 -2,-0.3 3,-2.8 1,-0.2 35,-0.1 0.758 94.8 80.4 -65.6 -34.6 28.2 47.6 39.5 12 21 A H G 3 S+ 0 0 137 1,-0.3 -1,-0.2 3,-0.0 -3,-0.0 0.820 96.2 52.3 -53.8 -21.1 29.6 45.9 42.7 13 22 A L G < S+ 0 0 6 -3,-1.1 33,-0.3 28,-0.1 -1,-0.3 0.659 83.3 115.2 -75.0 -30.4 33.0 45.9 40.9 14 23 A V < - 0 0 45 -3,-2.8 2,-0.3 -4,-0.2 33,-0.2 -0.329 41.4-178.8 -59.6 135.8 33.0 49.5 40.0 15 24 A F - 0 0 54 31,-1.8 2,-0.7 2,-0.1 33,-0.3 -0.997 28.2-126.2-134.6 137.6 35.8 51.8 41.5 16 25 A D + 0 0 132 -2,-0.3 2,-0.2 31,-0.1 31,-0.1 -0.723 57.2 123.0 -79.3 116.9 36.6 55.6 41.2 17 26 A F - 0 0 6 -2,-0.7 2,-0.4 5,-0.0 32,-0.3 -0.828 41.5-153.7-176.7 122.7 40.2 56.0 40.2 18 27 A D - 0 0 29 3,-1.1 -2,-0.0 -2,-0.2 30,-0.0 -0.905 19.3-136.3-100.6 135.7 42.2 57.7 37.3 19 28 A M S S+ 0 0 1 -2,-0.4 -1,-0.1 1,-0.2 14,-0.0 0.771 109.1 37.6 -58.5 -25.3 45.7 56.5 36.1 20 29 A Y S S+ 0 0 55 1,-0.2 364,-0.3 365,-0.1 -1,-0.2 0.839 126.5 38.8 -99.6 -24.7 47.0 60.1 35.9 21 30 A N S S+ 0 0 97 362,-0.1 -3,-1.1 2,-0.0 -1,-0.2 -0.709 80.3 175.9-121.5 80.2 45.1 61.2 39.0 22 31 A P - 0 0 8 0, 0.0 11,-0.2 0, 0.0 3,-0.1 0.217 55.6 -60.5 -71.1-166.8 45.3 58.3 41.5 23 32 A S S S+ 0 0 62 9,-1.7 2,-0.3 1,-0.2 10,-0.1 0.774 117.6 7.2 -65.2 -14.4 43.9 58.7 45.1 24 33 A N > - 0 0 75 8,-0.1 3,-1.0 3,-0.1 -1,-0.2 -0.894 50.5-150.9-171.5 115.3 46.0 61.5 46.3 25 34 A L T 3 S+ 0 0 55 -2,-0.3 357,-0.7 1,-0.2 -2,-0.1 0.588 98.3 63.4 -66.2 -7.9 48.6 63.9 44.7 26 35 A S T 3 S+ 0 0 85 355,-0.2 2,-0.2 2,-0.1 -1,-0.2 0.571 94.1 75.7 -94.0 -8.9 50.5 64.3 48.1 27 36 A A S < S- 0 0 21 -3,-1.0 355,-0.5 355,-0.1 -3,-0.1 -0.723 90.0 -94.0 -97.7 167.7 51.5 60.5 48.3 28 37 A G > - 0 0 11 -2,-0.2 4,-2.4 1,-0.1 5,-0.2 -0.289 46.2-105.5 -77.5 145.2 54.2 58.3 46.6 29 38 A V H > S+ 0 0 12 1,-0.2 4,-1.6 2,-0.2 5,-0.2 0.897 122.3 49.3 -54.4 -36.5 52.8 56.5 43.5 30 39 A Q H > S+ 0 0 3 1,-0.2 4,-1.4 2,-0.2 3,-0.3 0.960 116.8 43.1 -63.4 -47.8 52.7 53.0 45.3 31 40 A E H 4 S+ 0 0 72 1,-0.2 4,-0.3 2,-0.2 -2,-0.2 0.722 110.3 57.3 -76.4 -17.9 50.7 54.8 48.3 32 41 A A H < S+ 0 0 3 -4,-2.4 -9,-1.7 1,-0.1 3,-0.2 0.742 115.4 35.4 -73.4 -33.6 48.5 56.8 45.8 33 42 A W H >< S+ 0 0 0 -4,-1.6 3,-2.0 -3,-0.3 -2,-0.2 0.626 90.9 95.0 -95.5 -10.5 47.3 53.5 44.1 34 43 A A G >< + 0 0 19 -4,-1.4 3,-2.5 1,-0.3 -1,-0.1 0.753 63.6 79.5 -53.5 -31.3 47.2 51.4 47.3 35 44 A V G > S+ 0 0 66 1,-0.3 3,-0.7 -4,-0.3 -1,-0.3 0.544 82.9 69.0 -50.9 -16.7 43.3 52.1 47.9 36 45 A L G < S+ 0 0 0 -3,-2.0 -1,-0.3 1,-0.2 -2,-0.1 0.419 91.6 60.3 -80.4 -10.9 42.6 49.4 45.2 37 46 A Q G < + 0 0 28 -3,-2.5 -1,-0.2 -4,-0.1 -2,-0.2 0.220 68.4 133.4-100.3 7.8 43.9 46.7 47.5 38 47 A E S X S- 0 0 119 -3,-0.7 3,-2.8 1,-0.1 -3,-0.0 -0.282 70.9-106.1 -57.2 151.8 41.4 47.0 50.5 39 48 A S T 3 S+ 0 0 110 1,-0.3 -1,-0.1 0, 0.0 -2,-0.0 0.536 118.0 51.3 -68.5 -9.5 40.0 43.6 51.6 40 49 A N T 3 S+ 0 0 122 2,-0.1 -1,-0.3 0, 0.0 -2,-0.1 0.481 88.7 102.3 -86.3 -21.0 36.5 44.1 50.1 41 50 A V S < S- 0 0 14 -3,-2.8 -28,-0.1 1,-0.1 4,-0.1 -0.644 72.2-124.4 -79.4 131.1 37.9 45.0 46.6 42 51 A P - 0 0 32 0, 0.0 15,-0.1 0, 0.0 -1,-0.1 0.081 30.9 -98.2 -56.6 173.8 37.8 42.4 43.8 43 52 A D S S+ 0 0 42 1,-0.1 14,-1.8 14,-0.1 15,-1.1 0.577 109.5 23.6 -71.6 -9.6 41.1 41.3 41.8 44 53 A L E S-B 56 0B 7 12,-0.3 2,-0.3 13,-0.2 12,-0.3 -0.990 72.0-163.2-159.0 146.4 40.0 43.6 39.0 45 54 A V E -B 55 0B 0 10,-3.2 10,-2.9 -2,-0.3 2,-0.5 -0.950 20.2-128.8-130.7 151.5 37.8 46.8 38.7 46 55 A W E -B 54 0B 31 -33,-0.3 -31,-1.8 -2,-0.3 2,-0.4 -0.959 23.5-166.3 -98.4 124.2 36.1 48.9 36.1 47 56 A T E -B 53 0B 1 6,-1.5 6,-1.9 -2,-0.5 -31,-0.1 -0.870 15.5-154.9-100.5 131.7 36.9 52.6 36.4 48 57 A R > + 0 0 94 -2,-0.4 -45,-1.7 -33,-0.3 3,-0.6 0.574 67.8 104.3 -85.8 -9.3 34.6 55.0 34.4 49 58 A C B > S+A 2 0A 15 -32,-0.3 3,-2.6 -47,-0.2 -47,-0.2 -0.145 71.2 30.3 -71.1 159.9 37.6 57.5 34.4 50 59 A N T 3 S- 0 0 41 -49,-0.9 31,-0.3 1,-0.3 -1,-0.2 0.765 141.1 -58.9 62.1 23.0 39.8 58.1 31.2 51 60 A G T < S- 0 0 40 -50,-1.2 -1,-0.3 -3,-0.6 -2,-0.2 0.424 108.7 -49.3 80.1 0.9 36.7 57.3 29.1 52 61 A G < + 0 0 21 -3,-2.6 2,-0.3 -51,-0.3 -4,-0.2 0.514 68.8 164.1 105.1 125.5 36.4 53.7 30.7 53 62 A H E -B 47 0B 13 -6,-1.9 -6,-1.5 -4,-0.1 2,-0.3 -0.961 34.7-112.1-166.2 145.4 38.9 50.9 31.3 54 63 A W E -Bc 46 309B 7 254,-0.5 256,-3.3 -2,-0.3 2,-0.3 -0.573 31.2-170.8 -78.9 132.7 39.5 47.6 33.3 55 64 A I E -Bc 45 310B 0 -10,-2.9 -10,-3.2 -2,-0.3 2,-0.4 -0.961 15.9-142.5-111.0 141.4 42.2 47.6 36.0 56 65 A A E -B 44 0B 0 254,-2.3 -12,-0.3 -2,-0.3 259,-0.1 -0.829 10.1-170.2 -91.5 136.4 43.6 44.6 37.9 57 66 A T + 0 0 0 -14,-1.8 2,-0.5 -2,-0.4 -13,-0.2 0.774 60.4 81.8 -89.3 -26.8 44.4 45.4 41.6 58 67 A R > - 0 0 19 -15,-1.1 4,-2.2 1,-0.1 3,-0.3 -0.708 63.0-151.7-105.0 130.9 46.2 42.2 42.4 59 68 A G H > S+ 0 0 0 256,-0.7 4,-3.0 -2,-0.5 5,-0.3 0.887 98.7 64.2 -49.2 -42.1 49.8 41.1 41.8 60 69 A Q H > S+ 0 0 66 1,-0.2 4,-1.1 2,-0.2 -1,-0.2 0.911 106.4 38.6 -62.3 -49.1 48.5 37.6 41.6 61 70 A L H >> S+ 0 0 17 -3,-0.3 4,-3.1 2,-0.2 3,-0.9 0.951 114.3 56.0 -64.4 -42.8 46.4 38.1 38.5 62 71 A I H 3X S+ 0 0 0 -4,-2.2 4,-2.0 1,-0.3 -2,-0.2 0.907 107.6 48.6 -50.2 -53.7 49.0 40.4 36.9 63 72 A R H 3< S+ 0 0 100 -4,-3.0 4,-0.4 1,-0.2 -1,-0.3 0.707 113.8 48.5 -61.7 -18.6 51.6 37.6 37.3 64 73 A E H X - 0 0 75 -4,-0.7 3,-1.3 1,-0.2 4,-1.2 -0.784 58.1-164.8 -86.9 114.8 51.2 32.6 28.9 69 78 A Y T 34 S+ 0 0 60 -2,-0.7 -1,-0.2 1,-0.3 -2,-0.1 0.685 88.6 67.1 -63.4 -28.4 51.7 34.9 25.7 70 79 A R T 34 S+ 0 0 206 1,-0.2 -1,-0.3 222,-0.0 3,-0.1 0.735 107.2 37.4 -70.5 -20.8 48.9 32.8 24.0 71 80 A H T <4 S+ 0 0 61 -3,-1.3 222,-1.2 1,-0.3 223,-0.4 0.631 129.7 16.8 -96.5 -28.4 46.2 34.2 26.5 72 81 A F E < -D 292 0B 4 -4,-1.2 2,-0.4 220,-0.2 -1,-0.3 -0.974 68.1-154.3-148.7 135.6 47.4 37.9 26.9 73 82 A S E -D 291 0B 4 218,-2.4 218,-3.3 -2,-0.3 3,-0.3 -0.919 21.9-154.1-119.7 138.3 49.8 40.1 24.9 74 83 A S + 0 0 7 -2,-0.4 215,-0.1 216,-0.2 4,-0.1 0.287 58.3 128.3 -68.2 2.3 52.0 43.1 25.7 75 84 A E S S+ 0 0 102 1,-0.3 14,-0.3 2,-0.1 -1,-0.2 0.678 87.7 12.6 -61.3 -24.5 51.7 44.1 21.9 76 85 A C S S+ 0 0 20 -3,-0.3 -1,-0.3 213,-0.2 213,-0.1 -0.870 73.1 178.5-133.9 109.5 50.6 47.6 22.8 77 86 A P + 0 0 19 0, 0.0 212,-1.3 0, 0.0 2,-0.7 0.401 60.0 89.4 -91.2 4.1 51.4 48.1 26.6 78 87 A F - 0 0 16 210,-0.2 9,-0.2 211,-0.1 210,-0.1 -0.925 58.5-173.8-110.7 101.5 50.1 51.7 26.5 79 88 A I + 0 0 5 -2,-0.7 -1,-0.1 208,-0.3 2,-0.1 0.692 46.6 96.3 -76.8 -35.6 46.3 51.7 27.3 80 89 A P S >> S- 0 0 28 0, 0.0 4,-2.7 0, 0.0 3,-2.0 -0.468 82.7-114.7 -68.5 145.6 44.8 55.2 26.9 81 90 A R H 3> S+ 0 0 135 1,-0.3 4,-2.3 -31,-0.3 5,-0.2 0.793 111.6 59.5 -47.7 -47.2 43.3 55.7 23.5 82 91 A E H 34 S+ 0 0 102 2,-0.2 103,-0.3 1,-0.2 -1,-0.3 0.802 116.1 35.1 -53.5 -40.8 45.7 58.4 22.2 83 92 A A H X> S+ 0 0 3 -3,-2.0 4,-3.0 2,-0.1 3,-1.9 0.879 114.1 58.6 -81.8 -42.0 48.6 55.9 22.7 84 93 A G H 3< S+ 0 0 22 -4,-2.7 -2,-0.2 1,-0.3 -3,-0.2 0.749 105.7 49.0 -56.8 -28.3 46.6 52.9 21.7 85 94 A E T 3< S+ 0 0 119 -4,-2.3 -1,-0.3 -5,-0.2 -2,-0.1 0.355 127.1 23.0 -94.7 13.9 45.8 54.5 18.2 86 95 A A T <4 S+ 0 0 9 -3,-1.9 2,-0.3 -5,-0.2 -2,-0.2 0.484 88.7 106.1-156.5 -11.4 49.5 55.4 17.5 87 96 A Y < + 0 0 13 -4,-3.0 2,-0.2 -9,-0.2 98,-0.1 -0.589 31.4 142.5 -75.6 131.4 51.9 53.2 19.5 88 97 A D + 0 0 71 -2,-0.3 2,-0.3 143,-0.1 -12,-0.1 -0.681 21.6 157.9-171.1 111.4 53.5 50.5 17.3 89 98 A F > - 0 0 1 -14,-0.3 4,-3.2 -2,-0.2 143,-0.2 -1.000 34.3 -80.0-150.6 144.1 57.3 49.7 18.1 90 99 A I T 4 S+ 0 0 1 -2,-0.3 146,-0.3 138,-0.3 145,-0.2 -0.583 101.6 9.1 -94.0 143.6 59.9 46.9 17.7 91 100 A P T >4 S+ 0 0 4 0, 0.0 3,-2.4 0, 0.0 -1,-0.2 -0.942 127.3 54.9 -80.9 -23.3 60.4 44.2 19.1 92 101 A T T 34 S+ 0 0 19 1,-0.3 -2,-0.2 -2,-0.1 -18,-0.1 0.766 111.5 42.1 -32.9 -63.4 57.2 44.5 21.1 93 102 A S T 3< S+ 0 0 27 -4,-3.2 2,-0.3 -19,-0.1 -1,-0.3 0.025 94.3 98.0 -81.4 30.7 54.7 44.9 18.1 94 103 A M S < S- 0 0 37 -3,-2.4 5,-0.0 -5,-0.1 -19,-0.0 -0.839 76.1-114.5-120.9 145.0 56.3 42.3 15.8 95 104 A D > - 0 0 131 -2,-0.3 4,-1.0 4,-0.1 3,-0.2 -0.642 43.1 -91.8 -77.0 146.3 54.9 38.7 15.6 96 105 A P T 4 S+ 0 0 46 0, 0.0 2,-0.0 0, 0.0 -1,-0.0 -0.421 95.1 41.1 -73.9 160.0 57.0 35.7 16.7 97 106 A P T >4 S+ 0 0 102 0, 0.0 3,-1.3 0, 0.0 4,-0.3 -0.974 125.4 41.1 -79.1 -23.4 59.1 33.5 15.8 98 107 A E T >> S+ 0 0 74 1,-0.2 3,-1.9 -3,-0.2 4,-1.0 0.767 100.6 75.3 -58.5 -30.8 60.9 36.2 13.7 99 108 A Q H 3X S+ 0 0 12 -4,-1.0 4,-2.3 1,-0.3 -1,-0.2 0.834 84.3 67.1 -46.0 -38.6 60.5 38.7 16.6 100 109 A R H <> S+ 0 0 176 -3,-1.3 4,-1.4 1,-0.2 -1,-0.3 0.749 94.4 56.3 -61.9 -25.5 63.2 36.8 18.5 101 110 A Q H X> S+ 0 0 86 -3,-1.9 4,-2.2 -4,-0.3 3,-0.6 0.965 107.5 47.0 -64.4 -57.6 65.8 37.9 15.9 102 111 A F H 3X S+ 0 0 1 -4,-1.0 4,-3.3 1,-0.2 -2,-0.2 0.899 109.4 56.8 -52.7 -39.6 65.0 41.6 16.5 103 112 A R H 3X S+ 0 0 47 -4,-2.3 4,-2.7 1,-0.2 -1,-0.2 0.849 107.0 47.5 -55.0 -43.3 65.2 40.9 20.3 104 113 A A H X S+ 0 0 15 -4,-2.2 4,-2.8 2,-0.2 3,-0.8 1.000 114.9 46.3 -59.6 -57.7 69.8 42.7 17.8 106 115 A A H 3X S+ 0 0 0 -4,-3.3 4,-3.2 1,-0.2 -2,-0.2 0.903 108.1 56.7 -40.6 -52.6 68.2 44.9 20.5 107 116 A N H 3< S+ 0 0 86 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.847 115.3 37.7 -46.7 -42.9 70.0 42.7 23.2 108 117 A Q H X< S+ 0 0 141 -4,-2.0 3,-1.6 -3,-0.8 -2,-0.2 0.773 109.2 60.8 -84.4 -34.3 73.4 43.7 21.4 109 118 A V H 3< S+ 0 0 5 -4,-2.8 -2,-0.2 1,-0.3 -3,-0.2 0.963 110.6 45.8 -52.4 -51.3 72.2 47.4 20.6 110 119 A V T 3< S+ 0 0 5 -4,-3.2 -1,-0.3 -5,-0.2 2,-0.3 0.046 90.2 137.4 -79.3 24.2 72.0 47.5 24.4 111 120 A G X - 0 0 17 -3,-1.6 3,-0.5 1,-0.1 4,-0.2 -0.537 51.6-141.0 -71.3 133.6 75.5 45.8 24.7 112 121 A M T >> S+ 0 0 92 -2,-0.3 3,-2.2 1,-0.2 4,-1.8 0.817 84.8 81.1 -70.8 -24.2 77.9 47.1 27.4 113 122 A P H 3> S+ 0 0 105 0, 0.0 4,-1.2 0, 0.0 3,-0.3 0.876 90.4 55.9 -48.3 -38.5 81.3 46.9 25.5 114 123 A V H <4 S+ 0 0 45 -3,-0.5 -2,-0.1 1,-0.2 94,-0.0 0.630 119.2 31.1 -68.0 -23.9 80.6 50.2 23.6 115 124 A V H X4 S+ 0 0 5 -3,-2.2 3,-0.6 -4,-0.2 -1,-0.2 0.454 105.7 75.5 -99.7 -12.3 80.1 52.0 27.0 116 125 A D H >< S+ 0 0 99 -4,-1.8 3,-1.2 1,-0.3 4,-0.2 0.824 87.8 59.5 -83.4 -27.9 82.6 49.9 29.0 117 126 A K T 3< S+ 0 0 186 -4,-1.2 -1,-0.3 1,-0.2 3,-0.2 0.773 109.2 49.1 -52.6 -32.5 85.6 51.6 27.3 118 127 A L T <> S+ 0 0 26 -3,-0.6 4,-2.5 -5,-0.1 3,-0.3 0.238 72.3 115.9 -95.2 -0.7 83.9 54.7 28.9 119 128 A E H <> S+ 0 0 129 -3,-1.2 4,-2.9 1,-0.3 -1,-0.1 0.884 84.5 41.7 -48.5 -45.0 83.4 53.4 32.6 120 129 A N H > S+ 0 0 121 2,-0.2 4,-2.1 -4,-0.2 -1,-0.3 0.821 114.9 52.5 -72.0 -39.2 85.8 56.0 34.2 121 130 A R H > S+ 0 0 134 -3,-0.3 4,-1.8 2,-0.2 -2,-0.2 0.906 112.8 44.5 -59.0 -35.6 84.3 58.7 31.8 122 131 A I H X S+ 0 0 18 -4,-2.5 4,-2.0 2,-0.2 -2,-0.2 0.888 111.8 51.9 -80.7 -32.9 80.8 57.7 33.1 123 132 A Q H X S+ 0 0 85 -4,-2.9 4,-1.8 -5,-0.3 -1,-0.2 0.886 110.6 48.6 -71.1 -33.4 82.0 57.7 36.6 124 133 A E H X S+ 0 0 117 -4,-2.1 4,-3.8 2,-0.2 -2,-0.2 0.852 104.7 60.7 -60.8 -47.2 83.4 61.2 35.9 125 134 A L H X S+ 0 0 28 -4,-1.8 4,-1.7 2,-0.2 -2,-0.2 0.972 106.4 45.4 -49.7 -47.2 79.9 62.1 34.5 126 135 A A H X S+ 0 0 0 -4,-2.0 4,-2.7 2,-0.2 3,-0.4 0.939 115.5 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0.589 94.7-132.7 -79.0 -13.5 75.8 74.8 47.2 137 146 A G T < 5S+ 0 0 13 -3,-1.0 260,-2.2 -4,-0.4 2,-0.3 0.489 77.1 44.6 71.3 10.7 73.9 73.1 50.1 138 147 A Q E < +F 396 0C 125 -5,-0.6 258,-0.3 258,-0.3 2,-0.2 -0.989 53.4 176.1-162.1 165.5 71.0 72.2 47.8 139 148 A C E -F 395 0C 8 256,-2.6 256,-1.1 -2,-0.3 2,-0.3 -0.946 35.1-122.9-150.3-171.1 69.8 70.9 44.4 140 149 A N E >> -F 394 0C 31 254,-0.3 4,-2.4 -2,-0.2 3,-1.3 -0.757 31.4-158.2-130.1 90.8 66.6 70.0 42.4 141 150 A F H 3>>S+ 0 0 0 252,-2.3 5,-2.6 -2,-0.3 4,-1.3 0.713 81.5 59.7 -57.8 -29.5 67.5 66.3 41.8 142 151 A T H 34>S+ 0 0 26 3,-0.2 5,-2.0 1,-0.2 -1,-0.3 0.940 123.0 21.7 -51.0 -61.1 65.2 65.8 38.6 143 152 A E H <45S+ 0 0 115 -3,-1.3 -2,-0.2 3,-0.2 -1,-0.2 0.799 125.2 52.8 -81.4 -33.2 66.9 68.5 36.7 144 153 A D H <5S- 0 0 52 -4,-2.4 -3,-0.2 3,-0.1 -2,-0.2 0.455 134.2 -9.7 -87.8 -12.9 70.3 68.6 38.5 145 154 A Y T X5S+ 0 0 0 -4,-1.3 4,-3.1 -5,-0.3 -3,-0.2 0.313 124.3 58.4-142.4 -60.0 71.2 64.9 38.2 146 155 A A T 4 S+ 0 0 13 0, 0.0 4,-2.8 0, 0.0 5,-0.3 0.857 111.6 50.7 -43.3 -61.6 71.6 64.7 32.8 149 158 A F H X S+ 0 0 0 -4,-3.1 4,-2.2 2,-0.2 5,-0.2 0.974 116.3 30.7 -58.4 -70.4 73.2 61.4 34.0 150 159 A P H > S+ 0 0 4 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.860 124.0 50.2 -60.3 -32.7 71.3 58.4 32.4 151 160 A I H X S+ 0 0 1 -4,-1.5 4,-3.1 -5,-0.3 5,-0.2 0.982 109.1 50.2 -66.7 -49.7 70.5 60.5 29.3 152 161 A R H X S+ 0 0 98 -4,-2.8 4,-1.5 -5,-0.4 -1,-0.2 0.809 112.4 48.5 -61.0 -29.4 74.1 61.6 28.8 153 162 A I H X S+ 0 0 3 -4,-2.2 4,-2.8 -5,-0.3 -1,-0.2 0.927 111.3 48.2 -66.4 -57.6 75.1 58.0 29.1 154 163 A F H X S+ 0 0 20 -4,-2.4 4,-1.7 2,-0.2 6,-0.3 0.913 108.1 56.5 -52.8 -29.3 72.4 56.9 26.6 155 164 A M H X>S+ 0 0 1 -4,-3.1 5,-1.6 2,-0.2 4,-0.6 0.915 109.5 45.5 -71.8 -37.9 73.7 59.8 24.3 156 165 A L H ><5S+ 0 0 47 -4,-1.5 3,-1.6 1,-0.2 -2,-0.2 0.984 112.1 52.3 -58.6 -59.6 77.3 58.1 24.5 157 166 A L H 3<5S+ 0 0 7 -4,-2.8 53,-3.0 1,-0.3 -2,-0.2 0.728 120.3 33.1 -45.4 -32.8 75.6 54.7 23.9 158 167 A A H 3<5S- 0 0 0 -4,-1.7 -1,-0.3 51,-0.2 -2,-0.2 0.324 106.7-117.3-110.1 -2.6 73.8 56.0 20.7 159 168 A G T <<5 + 0 0 39 -3,-1.6 -3,-0.2 -4,-0.6 -4,-0.1 0.671 63.6 154.1 71.8 17.0 76.4 58.6 19.5 160 169 A L < - 0 0 4 -5,-1.6 -1,-0.2 -6,-0.3 2,-0.2 -0.647 46.9-113.9 -83.1 139.4 73.7 61.3 20.1 161 170 A P > - 0 0 55 0, 0.0 3,-2.2 0, 0.0 4,-0.2 -0.442 15.8-132.2 -77.7 131.6 74.7 65.0 20.8 162 171 A E G > S+ 0 0 94 1,-0.3 3,-1.6 -2,-0.2 -10,-0.0 0.702 102.4 72.2 -45.6 -29.4 73.8 66.4 24.4 163 172 A E G 3 S+ 0 0 177 1,-0.2 -1,-0.3 2,-0.1 4,-0.3 0.723 91.5 61.3 -64.8 -25.7 72.3 69.6 22.8 164 173 A D G X> S+ 0 0 36 -3,-2.2 4,-1.6 1,-0.2 3,-1.0 0.660 76.2 95.8 -66.0 -8.9 69.4 67.2 21.7 165 174 A I H <> S+ 0 0 8 -3,-1.6 4,-1.8 1,-0.3 5,-0.3 0.809 79.3 51.7 -62.3 -35.6 68.5 66.3 25.2 166 175 A P H 3> S+ 0 0 93 0, 0.0 4,-0.9 0, 0.0 -1,-0.3 0.808 111.6 51.2 -65.6 -29.9 65.7 68.9 25.7 167 176 A H H <> S+ 0 0 78 -3,-1.0 4,-1.5 -4,-0.3 -2,-0.2 0.990 113.5 38.7 -60.4 -58.9 64.1 67.7 22.4 168 177 A L H X S+ 0 0 1 -4,-1.6 4,-2.5 1,-0.3 3,-0.3 0.943 114.4 51.6 -79.9 -37.6 64.0 63.9 23.1 169 178 A K H X S+ 0 0 15 -4,-1.8 4,-1.4 2,-0.2 -1,-0.3 0.824 106.8 55.5 -63.3 -35.1 63.0 64.1 26.9 170 179 A Y H X S+ 0 0 110 -4,-0.9 4,-2.7 -5,-0.3 -1,-0.2 0.933 112.2 44.6 -56.0 -48.5 60.1 66.5 25.9 171 180 A L H X S+ 0 0 2 -4,-1.5 4,-2.0 -3,-0.3 -2,-0.2 0.863 114.3 46.7 -62.9 -51.2 58.9 63.7 23.5 172 181 A T H X S+ 0 0 0 -4,-2.5 4,-0.7 1,-0.2 -1,-0.2 0.665 115.7 47.8 -71.3 -20.6 59.4 60.8 26.0 173 182 A D H X S+ 0 0 57 -4,-1.4 4,-3.2 -5,-0.2 -2,-0.2 0.867 111.7 48.1 -81.8 -49.2 57.6 62.9 28.6 174 183 A Q H < S+ 0 0 24 -4,-2.7 -2,-0.2 1,-0.2 -3,-0.2 0.880 112.1 50.7 -56.6 -40.8 54.5 63.8 26.3 175 184 A M H < S+ 0 0 5 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.905 121.8 32.0 -61.9 -40.4 54.1 60.1 25.2 176 185 A T H < S+ 0 0 0 -4,-0.7 210,-0.7 1,-0.2 211,-0.5 0.783 138.1 16.7 -86.7 -39.0 54.1 58.9 28.9 177 186 A R S < S- 0 0 24 -4,-3.2 -1,-0.2 208,-0.1 -2,-0.1 -0.729 83.7-165.4-144.2 82.7 52.4 61.9 30.7 178 187 A P + 0 0 78 0, 0.0 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-2,-0.2 0.876 114.4 47.1 -57.4 -45.3 70.7 60.0 11.9 199 208 A I H X S+ 0 0 0 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.983 112.8 45.6 -64.2 -53.0 69.8 56.4 10.7 200 209 A E H X S+ 0 0 80 -4,-2.3 4,-0.6 2,-0.2 -1,-0.2 0.636 111.0 55.3 -71.5 -16.5 70.5 56.8 7.0 201 210 A Q H >X S+ 0 0 89 -4,-1.6 3,-2.2 2,-0.2 4,-2.2 0.972 107.0 47.5 -73.5 -55.3 73.8 58.6 7.9 202 211 A R H 3< S+ 0 0 40 -4,-1.9 -2,-0.2 1,-0.3 -3,-0.1 0.803 103.6 67.4 -53.9 -36.4 75.1 55.6 10.0 203 212 A R H 3< S+ 0 0 96 -4,-2.2 -1,-0.3 1,-0.2 -2,-0.2 0.844 115.1 24.9 -55.5 -35.0 73.9 53.5 7.0 204 213 A Q H << S+ 0 0 144 -3,-2.2 -1,-0.2 -4,-0.6 -2,-0.2 0.677 135.8 37.4 -88.0 -28.5 76.7 55.0 5.0 205 214 A K S < S- 0 0 136 -4,-2.2 -2,-0.2 -5,-0.1 -1,-0.2 -0.443 75.4-178.7-130.3 53.4 78.9 55.9 7.9 206 215 A P + 0 0 85 0, 0.0 2,-0.2 0, 0.0 -3,-0.1 -0.359 12.0 161.5 -62.9 141.6 78.7 53.0 10.6 207 216 A G - 0 0 43 2,-0.2 2,-1.0 0, 0.0 5,-0.1 -0.749 52.7 -61.3-133.9-168.0 80.8 53.6 13.9 208 217 A T S S+ 0 0 129 -2,-0.2 2,-0.2 4,-0.1 -49,-0.1 -0.749 92.1 98.2 -77.9 99.1 80.9 52.2 17.5 209 218 A D S >> S- 0 0 15 -2,-1.0 4,-1.8 -51,-0.1 3,-0.6 -0.870 81.3-107.4-177.0 147.5 77.4 53.2 18.8 210 219 A A H 3> S+ 0 0 3 -53,-3.0 4,-2.8 2,-0.2 -52,-0.2 0.792 115.4 56.0 -49.3 -33.6 74.0 51.4 19.3 211 220 A I H 3> S+ 0 0 8 2,-0.3 4,-1.5 1,-0.2 -1,-0.2 0.925 104.9 52.4 -78.0 -35.7 72.3 53.4 16.4 212 221 A S H <4 S+ 0 0 3 -3,-0.6 4,-0.4 2,-0.2 -2,-0.2 0.881 111.6 47.6 -65.0 -32.9 74.9 52.2 14.0 213 222 A I H >X S+ 0 0 73 -4,-1.8 4,-2.1 2,-0.2 3,-1.4 0.969 112.3 47.2 -65.8 -47.0 74.1 48.7 15.3 214 223 A V H 3< S+ 0 0 0 -4,-2.8 -2,-0.2 1,-0.3 15,-0.2 0.613 111.9 53.5 -72.3 -8.8 70.2 49.2 14.9 215 224 A A T 3< S+ 0 0 3 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.593 124.8 20.0 -98.1 -11.8 70.9 50.7 11.3 216 225 A N T <4 S+ 0 0 56 -3,-1.4 -2,-0.2 -4,-0.4 -3,-0.1 0.540 83.4 123.6-137.7 -9.2 72.9 47.6 10.1 217 226 A G < - 0 0 14 -4,-2.1 7,-2.1 6,-0.1 2,-0.3 -0.169 58.8-113.8 -60.6 153.1 72.4 44.3 12.1 218 227 A Q E +H 223 0D 122 5,-0.2 2,-0.3 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