==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=31-MAY-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 03-NOV-95 1BCR . COMPND 2 MOLECULE: SERINE CARBOXYPEPTIDASE II; . SOURCE 2 ORGANISM_SCIENTIFIC: TRITICUM AESTIVUM; . AUTHOR T.L.BULLOCK,S.J.REMINGTON . 408 4 3 1 2 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15757.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 283 69.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 32 7.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 43 10.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.5 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 . 2 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 . 23 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 48 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 111 27.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 2.0 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 2 1 0 1 1 1 1 1 0 2 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 1 3 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 PARALLEL BRIDGES PER LADDER . 4 0 1 2 0 0 1 1 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 0 0 0 1 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 -4 A H > 0 0 78 0, 0.0 3,-2.7 0, 0.0 4,-0.4 0.000 360.0 360.0 360.0 -27.9 45.3 32.8 93.4 2 -3 A A G > + 0 0 72 1,-0.3 3,-0.5 2,-0.2 0, 0.0 0.747 360.0 61.5 -55.3 -27.0 42.3 35.1 93.4 3 -2 A A G 3 S+ 0 0 83 1,-0.2 -1,-0.3 17,-0.0 18,-0.0 0.670 95.2 58.6 -73.4 -22.0 44.8 37.7 94.6 4 -1 A D G < S+ 0 0 18 -3,-2.7 17,-4.3 2,-0.1 -1,-0.2 0.421 80.1 123.8 -90.2 0.7 47.0 37.4 91.4 5 0 A R B < -A 20 0A 114 -3,-0.5 2,-0.5 -4,-0.4 15,-0.2 -0.340 56.9-137.9 -66.3 136.3 44.2 38.4 89.2 6 1 A I - 0 0 8 13,-1.9 13,-0.4 1,-0.2 3,-0.1 -0.847 12.6-169.4 -99.4 127.9 44.5 41.3 86.9 7 2 A A - 0 0 96 -2,-0.5 2,-0.3 1,-0.3 -1,-0.2 0.971 69.9 -36.0 -75.8 -60.2 41.6 43.6 86.6 8 3 A R - 0 0 134 269,-0.1 -1,-0.3 6,-0.0 3,-0.1 -0.930 52.9-127.2-166.6 139.8 43.0 45.5 83.7 9 4 A L > - 0 0 12 -2,-0.3 3,-2.6 4,-0.2 74,-0.1 -0.626 45.9 -89.8 -88.0 148.6 46.2 46.7 82.4 10 5 A P T 3 S+ 0 0 19 0, 0.0 -1,-0.1 0, 0.0 72,-0.0 -0.321 114.7 11.4 -55.5 134.9 46.7 50.3 81.5 11 6 A G T 3 S+ 0 0 43 1,-0.2 72,-1.2 71,-0.2 70,-0.0 0.396 95.5 146.0 74.8 -1.4 45.8 50.8 77.9 12 7 A Q < - 0 0 10 -3,-2.6 -1,-0.2 70,-0.1 2,-0.1 -0.372 43.1-134.2 -72.8 142.0 44.2 47.4 77.7 13 8 A P - 0 0 44 0, 0.0 2,-0.3 0, 0.0 -4,-0.2 -0.353 39.2 -80.3 -80.8 174.2 41.2 46.8 75.5 14 9 A A + 0 0 94 -2,-0.1 2,-0.2 -6,-0.1 -6,-0.0 -0.602 55.2 178.4 -80.8 135.5 38.2 44.8 76.7 15 10 A V - 0 0 44 -2,-0.3 -3,-0.0 2,-0.1 -1,-0.0 -0.798 34.7-132.3-133.4 172.7 38.5 41.0 76.6 16 11 A D S S+ 0 0 98 -2,-0.2 27,-0.6 2,-0.1 2,-0.3 -0.073 79.3 68.0-118.0 29.2 36.6 37.8 77.5 17 14 A F S S- 0 0 14 25,-0.2 2,-0.2 26,-0.1 -2,-0.1 -0.971 77.4-110.4-145.8 157.2 39.1 35.8 79.4 18 15 A D - 0 0 53 23,-0.3 22,-2.6 -2,-0.3 2,-0.3 -0.529 24.6-164.8 -90.9 160.1 40.9 36.1 82.7 19 16 A M E - B 0 39A 6 -13,-0.4 -13,-1.9 20,-0.2 2,-0.3 -0.979 5.6-172.9-136.7 148.4 44.5 36.8 83.3 20 17 A Y E +AB 5 38A 18 18,-2.5 18,-2.9 -2,-0.3 2,-0.3 -0.995 5.4 173.0-145.5 149.6 46.6 36.4 86.5 21 18 A S E + B 0 37A 0 -17,-4.3 2,-0.3 -2,-0.3 16,-0.2 -0.998 17.2 109.3-155.3 152.5 50.1 37.3 87.6 22 19 A G E - B 0 36A 2 14,-1.1 14,-2.5 -2,-0.3 2,-0.3 -0.952 51.8 -61.5 174.2-166.7 52.3 37.3 90.6 23 20 A Y E - B 0 35A 29 -2,-0.3 2,-0.3 12,-0.2 12,-0.2 -0.735 23.9-166.7-110.6 162.8 55.2 35.7 92.4 24 21 A I E - B 0 34A 3 10,-1.2 10,-2.5 -2,-0.3 2,-0.4 -0.954 21.2-134.8-151.3 114.3 56.2 32.3 93.6 25 22 A T E + B 0 33A 50 -2,-0.3 8,-0.3 8,-0.3 3,-0.2 -0.573 23.7 175.1 -73.5 125.3 59.1 31.7 95.9 26 23 A V E S+ 0 0 14 6,-3.0 2,-0.3 -2,-0.4 7,-0.2 0.553 76.3 34.0-111.7 -12.8 61.2 28.8 94.8 27 23AA D E >> - B 0 32A 66 5,-1.2 4,-2.1 1,-0.1 5,-2.0 -0.805 62.2-174.1-142.7 94.7 64.1 29.0 97.3 28 24 A E T 45S+ 0 0 102 -2,-0.3 -1,-0.1 -3,-0.2 -2,-0.0 0.850 86.9 52.4 -57.7 -36.2 62.8 30.4 100.7 29 25 A G T 45S+ 0 0 72 1,-0.2 -1,-0.2 2,-0.1 -2,-0.0 0.985 116.9 33.1 -62.0 -64.9 66.5 30.5 101.9 30 26 A A T 45S- 0 0 18 2,-0.1 81,-1.2 1,-0.1 82,-0.2 0.692 108.1-121.4 -68.3 -22.1 68.0 32.5 99.0 31 27 A G T <5 + 0 0 12 -4,-2.1 2,-0.6 1,-0.2 80,-0.2 0.935 48.7 168.0 78.4 45.1 64.8 34.5 98.5 32 28 A R E < +B 27 0A 16 -5,-2.0 -6,-3.0 78,-0.2 -5,-1.2 -0.835 8.1 177.3 -98.4 123.0 64.3 33.5 95.0 33 29 A S E -BC 25 109A 3 76,-2.3 76,-2.7 -2,-0.6 2,-0.4 -0.990 14.1-154.3-129.4 126.3 60.9 34.5 93.5 34 30 A L E -B 24 0A 0 -10,-2.5 -10,-1.2 -2,-0.4 2,-0.3 -0.857 13.1-137.9-103.4 134.4 59.8 33.9 89.9 35 31 A F E -B 23 0A 1 -2,-0.4 65,-2.3 65,-0.2 2,-0.3 -0.630 23.1-173.4 -87.8 142.4 57.1 36.0 88.3 36 32 A Y E -BD 22 99A 0 -14,-2.5 -14,-1.1 -2,-0.3 2,-0.4 -0.938 16.3-158.9-134.6 165.7 54.5 34.5 86.1 37 33 A L E -BD 21 98A 9 61,-2.6 61,-3.8 -2,-0.3 2,-0.5 -0.995 9.0-166.3-145.7 127.4 51.7 35.6 83.9 38 34 A L E -BD 20 97A 0 -18,-2.9 -18,-2.5 -2,-0.4 2,-0.5 -0.979 4.7-172.5-122.6 128.2 48.8 33.4 82.9 39 35 A Q E -BD 19 96A 7 57,-2.9 57,-2.9 -2,-0.5 -20,-0.2 -0.980 19.1-154.0-119.0 116.0 46.4 34.2 80.1 40 36 A E - 0 0 16 -22,-2.6 55,-0.2 -2,-0.5 54,-0.1 -0.395 16.4-104.5 -92.0 172.6 43.5 31.9 79.9 41 37 A A - 0 0 3 1,-0.1 -23,-0.3 -2,-0.1 51,-0.2 -0.530 49.1 -88.9 -86.1 150.7 41.2 30.8 77.3 42 38 A P >> - 0 0 18 0, 0.0 3,-2.1 0, 0.0 4,-0.6 -0.247 45.6-105.5 -58.0 148.9 37.8 32.1 77.1 43 39 A E G >4 S+ 0 0 157 -27,-0.6 3,-0.9 1,-0.3 -26,-0.1 0.772 115.1 60.3 -49.4 -42.5 35.2 30.1 79.1 44 40 A D G 34 S+ 0 0 148 1,-0.3 -1,-0.3 3,-0.0 -3,-0.0 0.599 105.1 51.7 -70.6 -3.5 33.5 28.3 76.4 45 41 A A G <4 S+ 0 0 38 -3,-2.1 -1,-0.3 3,-0.0 -2,-0.2 0.606 96.7 146.3-100.0 -14.8 36.8 26.8 75.5 46 42 A Q << + 0 0 56 -3,-0.9 48,-0.0 -4,-0.6 -3,-0.0 -0.299 42.4 45.1 -70.4 150.7 37.3 25.6 79.0 47 43 A P S S+ 0 0 107 0, 0.0 -1,-0.2 0, 0.0 -4,-0.1 0.231 82.9 156.0 -88.0 114.9 38.6 23.3 80.3 48 44 A A - 0 0 7 1,-0.2 46,-0.1 -7,-0.1 -2,-0.1 -0.470 43.2 -84.5 -96.9 173.7 41.6 23.7 78.0 49 45 A P - 0 0 26 0, 0.0 46,-3.5 0, 0.0 2,-0.5 -0.131 35.6-118.8 -74.9 174.5 45.1 22.6 78.5 50 46 A L E -ef 95 147A 1 96,-2.8 98,-2.6 44,-0.2 2,-0.5 -0.928 25.2-170.1-115.9 136.3 47.8 24.3 80.2 51 47 A V E -ef 96 148A 3 44,-2.7 46,-3.5 -2,-0.5 2,-0.7 -0.974 12.1-154.8-132.7 122.6 50.9 25.4 78.5 52 48 A L E -ef 97 149A 1 96,-2.8 98,-2.7 -2,-0.5 2,-0.5 -0.823 17.9-159.9 -95.9 122.6 54.0 26.7 80.0 53 49 A W E -ef 98 150A 2 44,-3.1 46,-1.2 -2,-0.7 2,-0.4 -0.903 6.1-167.5-107.6 135.2 55.9 28.9 77.6 54 50 A L E - f 0 151A 5 96,-3.5 98,-1.2 -2,-0.5 101,-0.2 -0.952 8.2-160.6-125.4 130.3 59.7 29.7 78.0 55 51 A N - 0 0 0 -2,-0.4 7,-0.2 44,-0.4 4,-0.1 -0.207 18.2-150.0 -86.6-178.5 61.9 32.2 76.2 56 52 A G >> + 0 0 0 355,-4.2 4,-3.1 5,-0.1 3,-0.5 0.217 45.5 128.3-121.6-117.0 65.7 31.8 76.3 57 53 A G T 34 S- 0 0 6 1,-0.3 2,-0.2 2,-0.3 -1,-0.1 -0.812 86.4-103.7 123.7 -81.7 68.7 34.0 76.2 58 54 A P T 34 S+ 0 0 3 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.629 120.5 35.2 -61.3 150.5 69.7 32.6 78.6 59 55 A G T <4 S+ 0 0 0 -3,-0.5 235,-3.4 1,-0.4 2,-0.3 0.332 88.9 123.5 115.0 -2.0 68.6 35.7 80.4 60 56 A a B < -L 293 0B 0 -4,-3.1 41,-0.4 233,-0.3 -1,-0.4 -0.733 58.9-116.8-103.2 144.6 65.6 36.7 78.4 61 57 A S > - 0 0 0 231,-2.4 4,-1.8 -2,-0.3 5,-0.4 -0.539 4.3-151.8 -79.2 131.4 62.1 37.2 79.8 62 58 A S T 4>S+ 0 0 2 37,-0.4 5,-2.2 -2,-0.4 6,-0.2 0.812 99.1 55.4 -70.8 -21.9 59.2 35.1 78.8 63 58AA V T 4>S+ 0 0 2 3,-0.2 5,-1.0 1,-0.2 -1,-0.2 0.955 107.4 48.1 -72.4 -47.1 56.9 38.1 79.5 64 59 A A T 45S+ 0 0 0 3,-0.2 -2,-0.2 228,-0.2 -1,-0.2 0.835 128.9 17.6 -60.3 -43.1 58.7 40.5 77.1 65 60 A Y T X5S+ 0 0 1 -4,-1.8 4,-3.0 3,-0.2 5,-0.4 0.907 129.1 37.5 -92.2 -75.3 58.9 38.2 74.2 66 61 A G H >>S+ 0 0 0 -5,-0.4 6,-2.4 1,-0.2 4,-0.7 0.924 130.1 29.9 -43.9 -59.5 56.5 35.4 74.4 67 62 A A H 4 - 0 0 96 5,-4.2 3,-1.3 -2,-0.4 5,-0.3 -0.175 43.7 -75.0 -66.2 167.5 51.7 50.1 71.1 78 73 A P G > S+ 0 0 80 0, 0.0 3,-0.6 0, 0.0 -1,-0.1 -0.391 121.0 22.2 -67.4 142.0 54.5 52.3 70.1 79 74 A R G 3 S- 0 0 83 1,-0.2 185,-0.1 -3,-0.1 -2,-0.1 0.601 126.3 -84.3 71.5 17.6 56.1 54.4 72.8 80 75 A G G < S+ 0 0 2 -3,-1.3 -1,-0.2 1,-0.1 3,-0.1 0.937 90.2 142.5 53.0 51.1 54.7 51.7 75.1 81 76 A A < - 0 0 60 -3,-0.6 2,-0.3 1,-0.2 -1,-0.1 0.257 61.0 -36.0-109.4 19.9 51.5 53.5 75.3 82 76AA G - 0 0 1 -5,-0.3 -5,-4.2 2,-0.0 2,-0.3 -0.920 63.3 -87.0 151.1 177.9 48.9 50.9 75.3 83 77 A L E -M 76 0C 8 -72,-1.2 2,-0.4 -2,-0.3 -7,-0.2 -0.819 18.8-160.8-122.0 161.2 48.0 47.6 74.1 84 78 A V E -M 75 0C 74 -9,-2.4 -9,-4.1 -2,-0.3 2,-0.3 -0.975 31.4-104.4-141.4 147.6 46.4 46.0 71.2 85 79 A L E -M 74 0C 66 -2,-0.4 2,-0.9 -11,-0.3 -11,-0.3 -0.572 23.1-136.1 -77.4 132.9 44.9 42.6 70.9 86 80 A N > - 0 0 11 -13,-3.2 3,-2.0 -2,-0.3 -1,-0.1 -0.705 7.1-159.8 -92.4 113.7 46.6 39.9 69.0 87 81 A E T 3 S+ 0 0 116 -2,-0.9 -1,-0.2 1,-0.3 -14,-0.1 0.634 90.9 51.5 -60.7 -21.3 44.2 38.1 66.9 88 82 A Y T 3 S+ 0 0 73 -16,-0.2 -1,-0.3 297,-0.1 4,-0.1 0.213 76.8 147.2-102.6 12.5 46.5 35.0 66.7 89 83 A R X - 0 0 29 -3,-2.0 3,-1.3 -16,-0.2 -17,-0.2 -0.103 51.2-134.7 -48.3 137.3 47.1 34.7 70.4 90 84 A W G >> S+ 0 0 3 -19,-2.0 3,-2.1 1,-0.3 4,-1.2 0.717 97.8 77.1 -70.7 -17.5 47.5 31.1 71.6 91 85 A N G 34 S+ 0 0 1 -20,-0.5 -1,-0.3 1,-0.3 -2,-0.1 0.411 70.8 83.3 -76.3 12.1 45.2 31.7 74.4 92 86 A K G <4 S+ 0 0 90 -3,-1.3 -1,-0.3 -51,-0.2 -2,-0.2 0.725 113.8 15.3 -77.5 -23.1 42.4 31.4 72.0 93 87 A V T <4 S+ 0 0 37 -3,-2.1 2,-0.3 1,-0.2 -2,-0.2 0.457 127.8 33.8-128.3 -8.6 42.9 27.7 72.5 94 88 A A S < S- 0 0 0 -4,-1.2 2,-0.6 -46,-0.1 -1,-0.2 -0.990 74.9-105.9-149.1 162.4 44.9 27.1 75.6 95 89 A N E - e 0 50A 0 -46,-3.5 -44,-2.7 -2,-0.3 2,-0.6 -0.761 45.1-155.6 -85.9 116.7 45.7 28.4 79.1 96 90 A V E -De 39 51A 2 -57,-2.9 -57,-2.9 -2,-0.6 2,-0.6 -0.890 12.2-165.6-110.2 124.6 49.1 29.9 78.6 97 91 A L E -De 38 52A 0 -46,-3.5 -44,-3.1 -2,-0.6 2,-0.5 -0.905 4.3-161.8-111.4 112.9 51.5 30.4 81.4 98 92 A F E -De 37 53A 0 -61,-3.8 -61,-2.6 -2,-0.6 2,-0.5 -0.837 9.4-164.8 -97.4 127.0 54.5 32.7 80.9 99 93 A L E -D 36 0A 0 -46,-1.2 2,-0.7 -2,-0.5 -44,-0.4 -0.956 14.4-144.2-120.0 125.9 57.4 32.3 83.3 100 94 A D - 0 0 0 -65,-2.3 -65,-0.2 -2,-0.5 5,-0.1 -0.696 39.1-145.5 -88.6 116.2 60.3 34.7 83.8 101 95 A S + 0 0 7 -2,-0.7 -42,-0.3 -41,-0.4 2,-0.1 -0.997 51.8 21.7-157.7 146.1 63.2 32.7 84.5 102 96 A P S > S- 0 0 8 0, 0.0 3,-2.1 0, 0.0 6,-0.2 0.551 91.6 -89.9 -88.5-172.7 65.5 32.5 85.8 103 97 A A T 3 S+ 0 0 3 1,-0.3 6,-0.2 -2,-0.1 3,-0.1 -0.271 117.4 39.6 -50.5 123.0 65.6 34.6 88.8 104 98 A G T 3 S+ 0 0 12 1,-0.4 2,-0.4 4,-0.3 -1,-0.3 0.249 94.3 107.7 112.2 -6.8 66.9 37.9 87.8 105 99 A V S X S- 0 0 0 -3,-2.1 3,-2.6 -5,-0.1 2,-0.6 -0.838 89.2 -29.8-107.4 141.1 65.1 38.0 84.5 106 100 A G T 3 S- 0 0 4 -2,-0.4 185,-0.3 185,-0.4 187,-0.1 -0.460 129.7 -23.7 62.5-109.4 62.2 40.1 83.7 107 101 A F T 3 S+ 0 0 3 -2,-0.6 -1,-0.3 -72,-0.1 174,-0.3 0.309 110.2 110.0-114.3 -3.4 60.4 40.6 87.0 108 102 A S < - 0 0 0 -3,-2.6 -4,-0.3 -6,-0.2 2,-0.3 -0.455 51.0-176.9 -70.6 150.2 61.7 37.5 88.7 109 103 A Y B -C 33 0A 65 -76,-2.7 -76,-2.3 -6,-0.2 2,-0.3 -0.944 23.4-145.5-147.2 172.3 64.2 38.4 91.4 110 104 A T - 0 0 24 -2,-0.3 -78,-0.2 -78,-0.2 -79,-0.2 -0.963 13.6-149.7-138.6 151.8 66.6 37.1 94.1 111 105 A N S S+ 0 0 130 -81,-1.2 2,-0.6 -2,-0.3 -80,-0.1 0.440 90.1 71.8 -98.3 -1.3 67.7 38.4 97.6 112 106 A T S > S- 0 0 50 -82,-0.2 3,-3.1 1,-0.1 4,-0.3 -0.807 71.1-159.7-118.7 80.4 71.1 36.9 97.1 113 107 A S G > S+ 0 0 97 -2,-0.6 3,-0.6 1,-0.3 4,-0.1 0.607 86.6 70.2 -31.9 -27.5 72.9 39.1 94.6 114 108 A S G > S+ 0 0 69 1,-0.2 3,-2.9 2,-0.2 4,-0.5 0.849 80.7 74.9 -66.3 -35.2 75.3 36.2 93.9 115 109 A D G X> S+ 0 0 9 -3,-3.1 3,-1.7 1,-0.3 4,-0.6 0.844 87.9 60.8 -43.8 -44.2 72.6 34.2 92.2 116 110 A I G <4 S+ 0 0 39 -3,-0.6 -1,-0.3 -4,-0.3 184,-0.2 0.572 107.1 43.1 -70.7 -3.0 72.8 36.4 89.2 117 111 A Y G <4 S+ 0 0 124 -3,-2.9 -1,-0.3 -4,-0.1 -2,-0.2 0.353 113.2 53.5-115.5 4.6 76.4 35.5 88.6 118 112 A T T <4 S+ 0 0 56 -3,-1.7 -2,-0.2 -4,-0.5 -3,-0.1 0.354 72.5 138.4-125.8 16.3 76.0 31.9 89.2 119 112AA S < + 0 0 2 -4,-0.6 183,-2.1 181,-0.1 2,-0.3 0.028 18.5 155.9 -62.9 158.0 73.1 30.7 87.0 120 112BA G > - 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0 0 47 -3,-2.3 30,-0.7 28,-0.4 -1,-0.2 -0.486 66.0 -92.7 -72.1 149.2 45.0 19.3 83.4 146 139 A D E - g 0 175A 56 -2,-0.1 -96,-2.8 -3,-0.1 2,-0.4 -0.401 55.2-163.8 -59.0 135.0 46.8 18.2 80.3 147 140 A F E -fg 50 176A 0 28,-2.5 30,-3.4 -98,-0.2 31,-0.8 -0.973 17.9-178.4-134.6 140.4 49.9 20.0 80.4 148 141 A Y E -fg 51 178A 6 -98,-2.6 -96,-2.8 -2,-0.4 2,-0.4 -0.977 15.1-143.7-134.8 150.0 52.6 20.9 77.9 149 142 A I E +fg 52 179A 0 29,-2.1 31,-1.8 -2,-0.3 2,-0.3 -0.905 27.7 159.4-115.7 143.2 55.9 22.7 77.9 150 143 A A E +fg 53 180A 2 -98,-2.7 -96,-3.5 -2,-0.4 2,-0.3 -0.998 4.8 133.1-157.4 159.8 57.3 24.9 75.2 151 144 A G E -fg 54 181A 1 29,-1.2 31,-1.9 -2,-0.3 2,-0.3 -0.976 35.0 -95.3 177.2-176.0 59.7 27.7 74.2 152 145 A E E > - g 0 182A 3 -98,-1.2 3,-2.8 259,-0.4 31,-0.2 -0.802 67.0 -18.6-121.0 165.9 62.4 29.0 71.7 153 146 A S T > S+ 0 0 6 29,-1.9 3,-2.4 30,-0.4 32,-1.3 -0.206 131.9 17.7 47.0-118.9 66.0 29.2 71.2 154 147 A Y T >> S+ 0 0 5 1,-0.3 3,-2.8 2,-0.2 4,-1.1 0.787 113.1 76.8 -57.4 -22.1 68.0 28.7 74.5 155 148 A A H <> S+ 0 0 0 -3,-2.8 4,-2.2 1,-0.3 -1,-0.3 0.532 70.5 86.1 -64.7 1.3 64.8 27.2 75.8 156 149 A G H <4 S+ 0 0 0 -3,-2.4 -1,-0.3 2,-0.2 -2,-0.2 0.774 98.5 37.9 -67.4 -24.7 66.0 24.2 73.7 157 150 A H H <> S+ 0 0 4 -3,-2.8 4,-2.1 -4,-0.2 5,-0.3 0.912 116.3 51.2 -85.2 -59.9 67.9 23.5 76.9 158 151 A Y H X S+ 0 0 11 -4,-1.1 4,-3.3 1,-0.2 5,-0.4 0.888 105.9 52.0 -43.8 -61.3 65.2 24.5 79.3 159 152 A V H X S+ 0 0 0 -4,-2.2 4,-3.1 1,-0.2 5,-0.2 0.915 113.9 37.7 -49.8 -57.0 62.2 22.6 78.0 160 153 A P H > S+ 0 0 0 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.910 117.3 52.6 -67.4 -40.0 63.6 19.1 77.7 161 154 A E H X S+ 0 0 16 -4,-2.1 4,-1.9 1,-0.2 -2,-0.2 0.976 115.9 39.1 -60.6 -52.7 65.6 19.5 80.9 162 155 A L H X S+ 0 0 3 -4,-3.3 4,-2.3 -5,-0.3 5,-0.2 0.892 112.5 57.4 -63.3 -38.6 62.6 20.6 82.8 163 156 A S H X S+ 0 0 0 -4,-3.1 4,-2.1 -5,-0.4 -1,-0.2 0.878 106.1 52.3 -62.1 -31.3 60.5 18.1 81.0 164 157 A Q H X S+ 0 0 33 -4,-2.2 4,-2.5 -5,-0.2 -1,-0.2 0.915 107.3 49.4 -71.8 -38.0 62.8 15.6 82.3 165 158 A L H X S+ 0 0 25 -4,-1.9 4,-2.9 2,-0.2 5,-0.2 0.978 110.5 50.4 -58.8 -57.8 62.5 16.6 85.9 166 159 A V H X>S+ 0 0 9 -4,-2.3 4,-1.3 1,-0.3 5,-0.6 0.894 113.1 47.8 -46.7 -45.2 58.8 16.6 85.8 167 160 A H H <5S+ 0 0 74 -4,-2.1 -1,-0.3 -5,-0.2 -2,-0.2 0.892 112.6 44.7 -65.8 -47.8 58.8 13.2 84.3 168 161 A R H <5S+ 0 0 154 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.873 107.9 63.2 -62.7 -38.9 61.3 11.6 86.7 169 162 A S H <5S- 0 0 63 -4,-2.9 -2,-0.2 -5,-0.2 -1,-0.2 0.827 86.1-153.8 -56.6 -41.8 59.5 13.3 89.6 170 163 A K T <5 + 0 0 94 -4,-1.3 -3,-0.1 1,-0.2 -1,-0.1 0.747 25.0 169.4 70.9 22.4 56.2 11.5 89.1 171 164 A N < - 0 0 49 -5,-0.6 3,-0.4 1,-0.2 -1,-0.2 -0.485 23.9-153.3 -68.0 133.2 54.1 14.2 90.7 172 165 A P S S+ 0 0 99 0, 0.0 -1,-0.2 0, 0.0 -2,-0.0 0.700 85.8 69.1 -86.7 -18.0 50.5 13.2 89.8 173 166 A V S S+ 0 0 13 1,-0.2 -29,-3.7 -30,-0.1 2,-0.8 0.672 92.0 76.5 -71.8 -13.4 48.9 16.5 89.8 174 167 A I - 0 0 12 -3,-0.4 2,-1.6 -31,-0.2 -1,-0.2 -0.819 61.4-170.8-103.3 101.8 50.9 17.1 86.7 175 168 A N E -g 146 0A 59 -2,-0.8 -28,-2.5 -30,-0.7 2,-0.3 -0.579 13.7-171.7 -87.8 76.3 49.7 15.5 83.6 176 169 A L E +g 147 0A 22 -2,-1.6 -28,-0.2 -30,-0.2 3,-0.1 -0.593 11.6 172.5 -70.9 123.0 52.7 16.3 81.3 177 170 A K E - 0 0 79 -30,-3.4 144,-2.3 1,-0.4 2,-0.3 0.594 51.4 -67.2-106.5 -18.2 51.7 15.3 77.8 178 171 A G E -gh 148 321A 0 -31,-0.8 -29,-2.1 142,-0.2 -1,-0.4 -0.984 43.2-109.1 161.2-171.3 54.7 16.6 75.9 179 172 A F E -gh 149 322A 0 142,-2.6 144,-1.9 -2,-0.3 2,-0.3 -0.956 7.8-150.3-152.1 172.5 56.6 19.5 74.6 180 173 A M E -gh 150 323A 1 -31,-1.8 -29,-1.2 -2,-0.3 2,-0.4 -0.993 6.7-165.4-151.2 135.0 57.6 21.5 71.7 181 174 A V E -gh 151 324A 0 142,-2.0 144,-2.9 -2,-0.3 2,-0.4 -0.979 5.6-158.2-127.1 138.7 60.7 23.5 70.9 182 175 A G E S-gh 152 325A 1 -31,-1.9 -29,-1.9 -2,-0.4 144,-0.2 -0.961 72.5 -16.9-121.1 132.8 61.2 26.1 68.1 183 176 A N S S+ 0 0 0 142,-3.1 -30,-0.4 -2,-0.4 2,-0.3 0.901 100.2 162.3 44.8 50.5 64.5 27.2 66.6 184 177 A G - 0 0 0 141,-0.4 -1,-0.2 -3,-0.2 -30,-0.2 -0.769 47.7-102.6-115.6 157.6 66.2 25.6 69.5 185 178 A L + 0 0 9 -32,-1.3 3,-0.1 -2,-0.3 -1,-0.1 -0.346 46.8 150.2 -61.4 144.2 69.6 24.4 70.6 186 179 A I + 0 0 0 1,-0.1 122,-3.0 120,-0.1 123,-0.5 0.530 65.3 8.6-142.5 -44.2 69.8 20.7 70.6 187 180 A D B > -N 307 0D 21 120,-0.3 4,-3.2 121,-0.2 5,-0.3 -0.881 58.6-146.9-155.3 114.9 73.3 19.5 69.9 188 181 A D H > S+ 0 0 6 118,-3.4 4,-2.3 -2,-0.3 5,-0.2 0.909 95.8 46.9 -47.3 -54.8 76.3 21.7 69.9 189 182 A Y H > S+ 0 0 113 117,-0.3 4,-2.0 1,-0.2 -1,-0.2 0.965 117.0 40.5 -61.6 -51.0 78.2 20.0 67.4 190 183 A H H > S+ 0 0 47 1,-0.2 4,-2.9 2,-0.2 5,-0.3 0.887 114.4 53.3 -65.1 -37.8 75.5 19.5 64.9 191 184 A D H X S+ 0 0 0 -4,-3.2 4,-2.3 2,-0.2 -1,-0.2 0.849 106.0 53.6 -66.6 -32.9 74.1 22.9 65.4 192 185 A Y H X S+ 0 0 18 -4,-2.3 4,-2.3 -5,-0.3 5,-0.2 0.987 112.7 44.7 -63.0 -51.8 77.5 24.4 64.8 193 186 A V H X S+ 0 0 24 -4,-2.0 4,-2.3 1,-0.2 5,-0.2 0.949 114.5 45.1 -53.2 -62.3 77.7 22.7 61.6 194 187 A G H X S+ 0 0 0 -4,-2.9 4,-2.4 1,-0.2 5,-0.3 0.897 110.4 60.0 -52.8 -39.9 74.2 23.3 60.3 195 188 A T H X S+ 0 0 6 -4,-2.3 4,-1.8 -5,-0.3 -1,-0.2 0.971 108.0 39.6 -55.5 -56.7 74.6 26.9 61.4 196 189 A F H X S+ 0 0 3 -4,-2.3 4,-2.9 1,-0.2 5,-0.3 0.917 113.6 55.4 -60.3 -44.3 77.6 27.7 59.2 197 190 A E H X S+ 0 0 64 -4,-2.3 4,-2.6 1,-0.2 -1,-0.2 0.934 108.3 47.2 -54.7 -46.2 76.3 25.7 56.3 198 191 A F H < S+ 0 0 5 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.864 110.6 53.8 -65.6 -35.1 73.1 27.6 56.2 199 192 A W H ><>S+ 0 0 21 -4,-1.8 5,-2.2 -5,-0.3 3,-2.0 0.969 110.0 45.0 -64.6 -52.4 74.9 30.9 56.5 200 193 A W H ><5S+ 0 0 102 -4,-2.9 3,-1.2 1,-0.3 -2,-0.2 0.900 112.5 54.7 -58.7 -35.5 77.1 30.1 53.6 201 194 A N T 3<5S+ 0 0 97 -4,-2.6 -1,-0.3 -5,-0.3 -2,-0.2 0.381 105.9 51.5 -78.0 2.0 73.9 29.0 51.8 202 195 A H T < 5S- 0 0 58 -3,-2.0 -1,-0.3 -4,-0.2 -2,-0.2 0.114 118.1-107.4-120.6 14.5 72.2 32.3 52.4 203 196 A G T < 5S+ 0 0 68 -3,-1.2 -3,-0.2 -4,-0.2 -2,-0.1 0.732 81.7 124.5 69.5 25.8 75.1 34.4 51.1 204 197 A I < + 0 0 25 -5,-2.2 2,-0.3 -6,-0.2 -4,-0.2 0.692 61.5 30.5 -97.1 -9.0 76.2 35.6 54.4 205 198 A V S S- 0 0 12 -6,-0.3 -2,-0.1 -5,-0.1 -1,-0.1 -0.985 80.2-104.5-143.5 151.8 79.8 34.8 54.8 206 199 A S > - 0 0 48 -2,-0.3 4,-2.0 1,-0.1 5,-0.2 -0.173 37.8-105.8 -67.6 170.9 82.7 34.5 52.5 207 200 A D H > S+ 0 0 108 1,-0.2 4,-1.3 2,-0.2 -1,-0.1 0.819 119.6 51.1 -65.5 -33.4 84.1 31.1 51.6 208 201 A D H > S+ 0 0 103 2,-0.2 4,-2.8 1,-0.2 3,-0.2 0.945 106.8 51.1 -72.2 -48.4 87.1 31.6 53.8 209 202 A T H > S+ 0 0 9 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.923 108.4 53.9 -53.4 -42.5 85.2 32.6 56.9 210 203 A Y H X S+ 0 0 36 -4,-2.0 4,-1.9 1,-0.2 -1,-0.2 0.885 109.6 46.2 -58.5 -44.0 83.0 29.6 56.5 211 204 A R H X S+ 0 0 111 -4,-1.3 4,-1.7 -3,-0.2 -1,-0.2 0.888 112.6 51.5 -66.7 -38.6 86.0 27.3 56.4 212 205 A R H X S+ 0 0 93 -4,-2.8 4,-3.4 2,-0.2 5,-0.3 0.877 106.3 54.0 -66.5 -39.2 87.5 29.1 59.3 213 206 A L H X S+ 0 0 0 -4,-3.0 4,-2.4 1,-0.2 5,-0.3 0.947 106.9 51.7 -62.6 -45.0 84.3 28.8 61.4 214 207 A K H X S+ 0 0 79 -4,-1.9 4,-0.9 -5,-0.2 -1,-0.2 0.897 114.7 43.6 -58.9 -37.9 84.4 25.1 60.8 215 208 A E H < S+ 0 0 137 -4,-1.7 -2,-0.2 2,-0.1 -1,-0.2 0.911 117.9 42.2 -75.9 -39.8 87.9 25.0 62.0 216 209 A A H < S+ 0 0 17 -4,-3.4 13,-0.5 12,-0.2 3,-0.4 0.939 120.8 32.9 -71.5 -50.0 87.5 27.3 65.0 217 210 A b H >< S+ 0 0 0 -4,-2.4 3,-1.6 -5,-0.3 -1,-0.2 0.546 81.0 99.1 -91.5 -7.0 84.3 26.2 66.5 218 211 A L T 3< S+ 0 0 38 -4,-0.9 -1,-0.2 -5,-0.3 -25,-0.1 0.676 90.4 40.3 -61.3 -17.9 83.8 22.5 66.0 219 212 A H T 3 S+ 0 0 157 -3,-0.4 -1,-0.3 -4,-0.2 -2,-0.1 0.418 102.5 93.1-104.1 0.0 84.9 21.3 69.4 220 213 A D S < S- 0 0 24 -3,-1.6 2,-0.3 1,-0.1 -28,-0.1 -0.233 74.5-111.0 -86.0 175.6 83.3 24.1 71.3 221 214 A S - 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