==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER SERINE CARBOXYPEPTIDASE 07-MAR-94 1WHT . COMPND 2 MOLECULE: SERINE CARBOXYPEPTIDASE II; . SOURCE 2 ORGANISM_SCIENTIFIC: TRITICUM AESTIVUM; . AUTHOR T.L.BULLOCK,S.J.REMINGTON . 409 2 3 1 2 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15652.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 296 72.4 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 . 44 10.8 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 . 3 0.7 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 . 26 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 49 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 112 27.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 2.4 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 1 0 1 0 3 0 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 . 3 1 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 -5 A G > 0 0 79 0, 0.0 4,-0.7 0, 0.0 3,-0.5 0.000 360.0 360.0 360.0 79.8 44.8 32.4 96.8 2 -4 A H H >> + 0 0 60 137,-0.7 3,-1.6 1,-0.2 4,-0.6 0.915 360.0 64.7 -60.7 -35.3 44.3 32.0 93.0 3 -3 A A H >4 S+ 0 0 71 1,-0.3 3,-1.1 2,-0.2 -1,-0.2 0.869 95.2 55.6 -55.5 -38.6 41.5 34.6 93.4 4 -2 A A H 34 S+ 0 0 73 -3,-0.5 -1,-0.3 1,-0.2 -2,-0.2 0.782 103.4 56.0 -66.9 -22.5 44.0 37.2 94.4 5 -1 A D H << S+ 0 0 16 -3,-1.6 17,-2.4 -4,-0.7 -1,-0.2 0.536 79.5 120.0 -83.9 -9.0 46.0 36.7 91.2 6 0 A R B << -A 21 0A 115 -3,-1.1 2,-0.4 -4,-0.6 15,-0.3 -0.309 60.3-136.9 -58.2 137.9 43.0 37.3 89.1 7 1 A I - 0 0 5 13,-2.8 13,-0.4 1,-0.2 3,-0.1 -0.778 12.0-164.3 -94.9 138.8 43.5 40.3 86.8 8 2 A A - 0 0 98 -2,-0.4 2,-0.3 1,-0.3 -1,-0.2 0.970 66.5 -35.8 -84.0 -60.6 40.7 42.7 86.4 9 3 A R - 0 0 133 6,-0.0 -1,-0.3 270,-0.0 3,-0.1 -0.944 57.4-127.2-159.5 134.8 41.7 44.6 83.3 10 4 A L > - 0 0 11 -2,-0.3 3,-2.5 4,-0.2 74,-0.1 -0.623 45.7 -83.2 -85.4 157.1 45.0 45.6 82.0 11 5 A P T 3 S+ 0 0 21 0, 0.0 -1,-0.1 0, 0.0 265,-0.0 -0.250 115.8 2.4 -55.6 125.6 45.6 49.2 81.0 12 6 A G T 3 S+ 0 0 52 1,-0.2 72,-1.8 71,-0.2 -2,-0.0 0.615 96.5 149.3 72.7 15.1 44.4 49.7 77.5 13 7 A Q < - 0 0 11 -3,-2.5 -1,-0.2 70,-0.2 72,-0.1 -0.578 43.4-131.0 -81.5 130.8 43.1 46.3 77.3 14 8 A P - 0 0 45 0, 0.0 2,-0.3 0, 0.0 -4,-0.2 -0.294 36.6 -87.1 -73.8 168.9 40.1 45.5 75.2 15 9 A A + 0 0 78 -6,-0.1 2,-0.3 2,-0.1 -6,-0.0 -0.596 52.1 179.2 -80.2 138.9 37.2 43.5 76.7 16 10 A V - 0 0 44 -2,-0.3 -3,-0.0 2,-0.2 -1,-0.0 -0.865 37.2-126.2-137.3 166.0 37.4 39.8 76.4 17 11 A D S S+ 0 0 101 -2,-0.3 27,-0.5 2,-0.1 2,-0.3 -0.036 82.9 71.1-105.8 30.2 35.5 36.8 77.2 18 14 A F S S- 0 0 11 25,-0.1 2,-0.2 26,-0.1 -2,-0.2 -0.962 74.6-115.0-140.7 162.3 38.2 34.9 79.1 19 15 A D - 0 0 52 23,-0.4 22,-3.1 -2,-0.3 2,-0.3 -0.620 22.1-167.2 -96.4 161.9 39.9 35.2 82.4 20 16 A M E - B 0 40A 6 -13,-0.4 -13,-2.8 -2,-0.2 2,-0.3 -0.981 2.8-173.6-140.0 149.0 43.6 35.9 83.2 21 17 A Y E +AB 6 39A 17 18,-2.0 18,-3.5 -2,-0.3 2,-0.3 -0.966 5.5 174.6-137.9 154.7 45.7 35.7 86.4 22 18 A S E + B 0 38A 0 -17,-2.4 2,-0.3 -2,-0.3 16,-0.2 -0.968 21.2 104.8-160.5 150.7 49.2 36.7 87.2 23 19 A G E - B 0 37A 2 14,-1.3 14,-1.9 -2,-0.3 2,-0.3 -0.978 55.9 -55.8 167.4-158.1 51.4 36.8 90.3 24 20 A Y E - B 0 36A 35 -2,-0.3 2,-0.4 12,-0.2 12,-0.2 -0.882 23.1-169.1-122.8 151.1 54.3 35.0 92.1 25 21 A I E - B 0 35A 5 10,-2.1 10,-2.4 -2,-0.3 2,-0.5 -0.999 28.1-127.5-130.5 130.2 55.2 31.6 93.4 26 22 A T E + B 0 34A 58 -2,-0.4 8,-0.3 8,-0.3 3,-0.2 -0.651 27.9 175.2 -80.5 126.3 58.2 31.2 95.6 27 23 A V E S+ 0 0 10 6,-2.7 2,-0.4 -2,-0.5 7,-0.2 0.702 71.4 29.4-103.4 -20.6 60.5 28.6 94.3 28 23AA D E >> - B 0 33A 52 5,-1.9 5,-2.5 1,-0.1 4,-1.9 -0.865 58.2-175.9-144.8 101.9 63.4 28.8 96.7 29 24 A E T 45S+ 0 0 98 -2,-0.4 -1,-0.1 2,-0.2 -2,-0.1 0.920 85.0 52.0 -62.8 -48.3 62.7 29.9 100.2 30 25 A G T 45S+ 0 0 81 1,-0.2 -1,-0.2 2,-0.1 -2,-0.0 0.930 120.0 35.7 -53.5 -49.4 66.3 30.0 101.4 31 26 A A T 45S- 0 0 15 2,-0.1 81,-0.6 82,-0.1 -1,-0.2 0.714 105.9-122.2 -79.3 -26.7 67.3 32.1 98.4 32 27 A G T <5 + 0 0 12 -4,-1.9 2,-0.5 1,-0.2 80,-0.5 0.876 51.6 163.1 81.3 37.2 64.2 34.2 98.1 33 28 A R E < +BC 28 111A 19 -5,-2.5 -6,-2.7 78,-0.3 -5,-1.9 -0.819 8.4 172.7 -92.9 123.8 63.6 33.1 94.5 34 29 A S E -BC 26 110A 2 76,-2.5 76,-2.5 -2,-0.5 2,-0.4 -0.994 18.2-148.2-136.3 130.1 60.1 33.8 93.2 35 30 A L E -B 25 0A 0 -10,-2.4 -10,-2.1 -2,-0.4 2,-0.3 -0.809 9.4-140.6-101.4 137.3 58.8 33.4 89.7 36 31 A F E -B 24 0A 0 -2,-0.4 65,-2.2 70,-0.3 2,-0.3 -0.672 22.2-171.7 -90.4 142.8 56.1 35.5 88.1 37 32 A Y E -BD 23 100A 0 -14,-1.9 -14,-1.3 -2,-0.3 2,-0.4 -0.931 16.2-152.9-131.7 161.5 53.5 33.8 85.8 38 33 A L E -BD 22 99A 6 61,-2.6 61,-3.1 -2,-0.3 2,-0.5 -0.990 11.4-164.9-136.7 120.7 50.8 35.0 83.6 39 34 A L E -BD 21 98A 0 -18,-3.5 -18,-2.0 -2,-0.4 2,-0.6 -0.952 4.9-173.9-110.9 125.3 47.8 32.7 82.9 40 35 A Q E -BD 20 97A 5 57,-2.4 57,-2.6 -2,-0.5 -20,-0.2 -0.982 19.0-150.0-120.1 112.7 45.5 33.4 80.0 41 36 A E - 0 0 20 -22,-3.1 55,-0.2 -2,-0.6 3,-0.1 -0.435 12.9-112.6 -85.5 158.6 42.5 31.1 80.0 42 37 A A - 0 0 4 -2,-0.1 -23,-0.4 1,-0.1 51,-0.2 -0.470 45.4 -93.2 -79.4 158.0 40.5 29.8 77.2 43 38 A P >> - 0 0 15 0, 0.0 3,-3.5 0, 0.0 4,-0.6 -0.300 39.7 -99.3 -73.0 162.8 36.9 30.9 77.0 44 39 A E G >4 S+ 0 0 177 -27,-0.5 3,-1.4 1,-0.3 -2,-0.1 0.826 118.7 60.8 -46.8 -43.1 34.0 29.0 78.5 45 40 A D G 34 S+ 0 0 141 1,-0.3 -1,-0.3 3,-0.0 -3,-0.0 0.640 106.4 45.9 -68.4 -11.0 33.1 27.4 75.4 46 41 A A G <4 S+ 0 0 39 -3,-3.5 -1,-0.3 49,-0.0 -2,-0.2 0.398 96.8 151.7-104.6 -2.7 36.4 25.7 75.0 47 42 A Q << + 0 0 60 -3,-1.4 48,-0.0 -4,-0.6 -6,-0.0 -0.452 46.9 38.8 -82.3 155.1 36.6 24.5 78.6 48 43 A P S S+ 0 0 107 0, 0.0 -1,-0.2 0, 0.0 -4,-0.0 0.212 87.1 163.2 -83.8 109.3 37.8 22.4 80.3 49 44 A A - 0 0 5 1,-0.2 46,-0.2 -6,-0.1 -2,-0.1 -0.436 41.3 -82.7 -88.2 167.5 40.8 22.9 77.9 50 45 A P - 0 0 27 0, 0.0 46,-3.9 0, 0.0 2,-0.5 -0.151 35.9-120.2 -67.1 166.8 44.3 21.7 78.5 51 46 A L E -ef 96 148A 0 96,-2.2 98,-2.5 44,-0.2 2,-0.5 -0.926 29.0-169.4-105.0 125.8 46.9 23.5 80.4 52 47 A V E -ef 97 149A 2 44,-3.1 46,-3.5 -2,-0.5 2,-0.5 -0.950 13.6-151.4-126.8 117.4 50.0 24.5 78.5 53 48 A L E -ef 98 150A 0 96,-2.7 98,-3.3 -2,-0.5 2,-0.5 -0.685 18.6-159.3 -81.9 122.8 53.1 25.9 80.1 54 49 A W E -ef 99 151A 1 44,-3.5 46,-1.5 -2,-0.5 2,-0.4 -0.920 9.1-173.6-110.5 129.4 54.8 28.2 77.6 55 50 A L E - f 0 152A 5 96,-2.5 98,-1.3 -2,-0.5 105,-0.1 -0.965 11.1-156.4-127.7 125.9 58.5 29.0 77.9 56 51 A N - 0 0 4 -2,-0.4 7,-0.2 44,-0.3 4,-0.2 -0.271 18.5-140.4 -84.5 172.8 60.7 31.5 76.0 57 52 A G >> + 0 0 4 5,-0.1 4,-2.7 2,-0.1 3,-0.5 0.391 49.3 120.6-107.0-119.4 64.5 31.0 75.7 58 53 A G T 34 S- 0 0 34 1,-0.3 2,-0.2 2,-0.2 -1,-0.1 -0.784 85.9-105.9 123.8 -85.0 67.5 33.3 75.8 59 54 A P T 34 S+ 0 0 3 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.599 118.5 30.2 -64.7 154.5 68.6 31.9 78.1 60 55 A G T <4 S+ 0 0 0 -3,-0.5 236,-2.7 1,-0.4 2,-0.3 0.473 92.0 124.1 106.3 3.0 67.5 35.0 80.1 61 56 A a B < -L 295 0B 22 -4,-2.7 2,-0.5 234,-0.3 41,-0.4 -0.735 59.8-113.3-102.2 150.8 64.5 36.0 78.0 62 57 A S > - 0 0 0 232,-2.5 4,-2.5 -2,-0.3 5,-0.3 -0.720 6.9-154.8 -89.9 124.3 60.9 36.4 79.3 63 58 A S T 4>S+ 0 0 2 37,-0.5 5,-2.5 -2,-0.5 6,-0.3 0.820 102.6 50.7 -57.8 -34.4 57.9 34.2 78.3 64 58AA V T 4>S+ 0 0 1 3,-0.2 5,-0.7 1,-0.2 -1,-0.2 0.945 110.1 48.3 -70.6 -44.6 55.7 37.2 79.2 65 59 A A T 45S+ 0 0 1 229,-0.2 -2,-0.2 3,-0.2 -1,-0.2 0.923 131.5 14.7 -57.6 -48.9 57.7 39.6 77.0 66 60 A Y T X>S+ 0 0 23 -4,-2.5 4,-3.0 3,-0.2 5,-0.7 0.927 130.0 38.7 -90.9 -74.1 57.8 37.3 74.0 67 61 A G H >5S+ 0 0 0 -5,-0.3 6,-2.4 1,-0.2 4,-0.6 0.904 127.8 33.2 -47.7 -52.5 55.4 34.5 74.2 68 62 A A H 4 - 0 0 79 5,-3.9 3,-2.3 -2,-0.4 4,-0.4 -0.319 42.5 -77.7 -72.0 161.9 50.6 49.4 70.9 79 73 A P G > S+ 0 0 61 0, 0.0 3,-1.7 0, 0.0 -1,-0.1 -0.107 122.4 21.7 -58.2 144.6 53.3 51.6 69.8 80 74 A R G 3 S- 0 0 87 1,-0.3 -2,-0.1 2,-0.1 186,-0.1 0.618 125.7 -85.1 66.0 12.7 54.7 53.6 72.5 81 75 A G G < S+ 0 0 2 -3,-2.3 -1,-0.3 -4,-0.1 192,-0.1 0.848 87.2 147.0 59.9 30.3 53.4 50.9 74.8 82 76 A A < - 0 0 62 -3,-1.7 2,-0.3 -4,-0.4 -2,-0.1 0.799 61.5 -48.6 -68.4 -37.8 50.1 52.8 74.8 83 76AA G - 0 0 5 -4,-0.1 -5,-3.9 -5,-0.1 2,-0.3 -0.932 63.3 -75.5-174.2-161.3 47.7 49.9 75.1 84 77 A L E -M 77 0C 14 -72,-1.8 2,-0.4 -2,-0.3 -7,-0.2 -0.898 19.4-160.5-127.2 153.5 46.8 46.6 73.8 85 78 A V E -M 76 0C 58 -9,-3.0 -9,-3.4 -2,-0.3 2,-0.2 -0.940 33.4-105.3-127.4 154.1 45.2 44.9 70.9 86 79 A L E -M 75 0C 72 -2,-0.4 2,-0.9 -11,-0.3 -11,-0.3 -0.540 24.7-131.3 -76.8 137.0 43.8 41.5 70.7 87 80 A N > - 0 0 10 -13,-3.4 3,-2.4 -2,-0.2 -1,-0.1 -0.782 12.5-154.6 -93.3 108.9 45.7 38.8 68.9 88 81 A E T 3 S+ 0 0 119 -2,-0.9 -1,-0.2 1,-0.3 -14,-0.1 0.744 91.8 44.9 -59.8 -19.6 43.2 37.2 66.7 89 82 A Y T 3 S+ 0 0 64 -16,-0.1 -1,-0.3 298,-0.1 4,-0.1 0.120 78.5 156.5-112.1 26.3 45.1 34.0 66.7 90 83 A R X - 0 0 27 -3,-2.4 3,-1.5 -16,-0.2 -17,-0.2 -0.133 46.5-133.8 -50.8 139.2 45.9 33.7 70.4 91 84 A W G >> S+ 0 0 2 -19,-2.5 3,-2.1 1,-0.3 4,-0.8 0.691 99.7 77.1 -69.1 -19.0 46.6 30.2 71.5 92 85 A N G 34 S+ 0 0 1 -20,-0.6 -1,-0.3 1,-0.3 -2,-0.1 0.402 72.2 82.3 -73.0 9.0 44.3 30.8 74.4 93 86 A K G <4 S+ 0 0 81 -3,-1.5 -1,-0.3 -51,-0.2 -2,-0.2 0.807 112.0 18.0 -76.4 -20.8 41.5 30.4 72.0 94 87 A V T <4 S+ 0 0 33 -3,-2.1 2,-0.3 1,-0.2 -2,-0.2 0.474 127.8 28.8-126.6 -3.7 42.1 26.7 72.6 95 88 A A S < S- 0 0 0 -4,-0.8 2,-0.7 -46,-0.2 -44,-0.2 -0.974 75.9-104.2-150.3 164.6 44.0 26.2 75.7 96 89 A N E - e 0 51A 0 -46,-3.9 -44,-3.1 -2,-0.3 2,-0.5 -0.854 47.1-155.6 -90.0 113.0 44.8 27.6 79.1 97 90 A V E -De 40 52A 0 -57,-2.6 -57,-2.4 -2,-0.7 2,-0.6 -0.840 11.4-164.7-100.7 126.1 48.2 29.1 78.5 98 91 A L E -De 39 53A 0 -46,-3.5 -44,-3.5 -2,-0.5 2,-0.4 -0.935 3.6-162.7-114.8 113.2 50.6 29.6 81.3 99 92 A F E -De 38 54A 0 -61,-3.1 -61,-2.6 -2,-0.6 2,-0.5 -0.819 7.1-163.0 -93.2 129.8 53.5 31.9 80.6 100 93 A L E -D 37 0A 0 -46,-1.5 -37,-0.5 -2,-0.4 2,-0.5 -0.959 13.6-144.7-118.9 120.7 56.4 31.6 83.1 101 94 A D - 0 0 0 -65,-2.2 -65,-0.2 -2,-0.5 -39,-0.1 -0.648 43.8-137.1 -78.7 120.5 59.2 34.2 83.4 102 95 A S + 0 0 6 -2,-0.5 -42,-0.4 -41,-0.4 2,-0.2 -0.993 52.2 12.8-161.7 152.0 62.2 32.2 84.2 103 96 A P S > S- 0 0 5 0, 0.0 3,-2.0 0, 0.0 6,-0.2 0.580 96.2 -83.3 -80.0-173.5 64.6 31.7 85.7 104 97 A A T 3 S+ 0 0 3 1,-0.3 6,-0.2 -2,-0.2 -69,-0.1 -0.327 119.7 40.9 -55.5 130.7 64.5 34.1 88.6 105 98 A G T 3 S+ 0 0 11 1,-0.4 2,-0.4 4,-0.4 -1,-0.3 0.219 91.7 108.3 112.0 -8.9 65.8 37.5 87.5 106 99 A V S X S- 0 0 0 -3,-2.0 3,-2.5 -5,-0.1 -1,-0.4 -0.852 89.4 -31.0-104.9 138.6 64.0 37.3 84.2 107 100 A G T 3 S- 0 0 5 -2,-0.4 186,-0.3 186,-0.4 188,-0.1 -0.457 129.9 -21.7 63.9-117.1 61.0 39.5 83.4 108 101 A F T 3 S+ 0 0 4 -2,-0.4 175,-0.3 -72,-0.1 -1,-0.3 0.385 111.6 109.8-104.5 -3.0 59.2 40.1 86.6 109 102 A S < - 0 0 0 -3,-2.5 -4,-0.4 -73,-0.2 2,-0.3 -0.507 51.9-171.3 -72.6 147.8 60.6 37.0 88.3 110 103 A Y E -C 34 0A 70 -76,-2.5 -76,-2.5 -6,-0.2 2,-0.4 -0.910 21.0-148.0-141.6 163.5 63.1 37.9 91.0 111 104 A T E -C 33 0A 25 -2,-0.3 -78,-0.3 -78,-0.2 -79,-0.2 -0.984 12.1-151.9-132.1 144.9 65.7 36.6 93.4 112 105 A N S S+ 0 0 120 -81,-0.6 2,-0.8 -80,-0.5 -80,-0.2 0.541 86.6 74.7 -89.6 -7.0 66.6 37.8 96.8 113 106 A T S > S- 0 0 47 1,-0.1 3,-3.3 -82,-0.1 4,-0.4 -0.824 70.8-157.5-113.7 100.7 70.1 36.5 96.3 114 107 A S G > S+ 0 0 100 -2,-0.8 3,-0.9 1,-0.3 -1,-0.1 0.678 90.0 58.5 -35.6 -46.1 72.0 38.7 94.0 115 108 A S G >> S+ 0 0 60 1,-0.2 3,-2.9 2,-0.2 4,-0.8 0.669 83.8 83.6 -68.0 -19.1 74.5 36.1 93.0 116 109 A D G X4 S+ 0 0 10 -3,-3.3 3,-1.1 1,-0.3 4,-0.3 0.888 86.6 58.8 -49.8 -39.8 71.6 33.9 91.7 117 110 A I G <4 S+ 0 0 41 -3,-0.9 -1,-0.3 -4,-0.4 -2,-0.2 0.508 107.7 44.1 -73.6 1.0 71.8 36.0 88.5 118 111 A Y G <4 S+ 0 0 113 -3,-2.9 -1,-0.3 1,-0.1 -2,-0.2 0.416 113.6 50.0-116.2 -5.3 75.4 35.0 88.0 119 112 A T S << S+ 0 0 53 -3,-1.1 -2,-0.2 -4,-0.8 -3,-0.1 0.191 74.6 138.3-117.2 18.3 75.0 31.5 88.7 120 112AA S + 0 0 1 -4,-0.3 184,-2.2 182,-0.3 2,-0.3 -0.295 21.0 156.0 -66.6 151.0 72.0 30.5 86.6 121 112BA G > - 0 0 1 182,-0.2 4,-2.1 183,-0.2 5,-0.2 -0.963 53.5 -91.7-160.3 174.0 72.1 27.2 84.7 122 112CA D H > S+ 0 0 2 183,-2.6 4,-2.2 -2,-0.3 5,-0.2 0.897 115.3 52.0 -62.1 -47.6 69.9 24.6 83.2 123 113 A N H > S+ 0 0 98 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.926 114.5 40.9 -58.5 -48.2 69.6 22.2 86.2 124 114 A R H > S+ 0 0 60 2,-0.2 4,-2.8 1,-0.2 5,-0.3 0.896 111.6 56.8 -68.8 -39.9 68.6 24.8 88.6 125 115 A T H X S+ 0 0 4 -4,-2.1 4,-1.5 1,-0.2 -2,-0.2 0.918 111.9 43.7 -58.0 -40.3 66.3 26.5 86.1 126 116 A A H X S+ 0 0 8 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.910 112.7 49.7 -70.1 -44.5 64.5 23.2 85.7 127 117 A H H X S+ 0 0 91 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.909 112.3 49.0 -65.3 -38.4 64.3 22.3 89.4 128 118 A D H X S+ 0 0 10 -4,-2.8 4,-2.6 2,-0.2 -1,-0.2 0.855 109.8 51.5 -66.9 -33.7 63.0 25.6 90.2 129 119 A S H X S+ 0 0 4 -4,-1.5 4,-2.3 -5,-0.3 -1,-0.2 0.864 108.7 52.0 -69.3 -35.1 60.4 25.3 87.4 130 120 A Y H X S+ 0 0 50 -4,-2.1 4,-2.3 2,-0.2 5,-0.3 0.923 109.7 48.6 -63.8 -47.2 59.4 22.0 88.8 131 121 A A H X S+ 0 0 23 -4,-2.3 4,-2.6 1,-0.2 5,-0.2 0.918 109.5 53.9 -58.0 -45.3 59.0 23.7 92.2 132 122 A F H X S+ 0 0 0 -4,-2.6 4,-3.1 1,-0.2 -1,-0.2 0.931 108.4 49.4 -56.8 -45.4 57.0 26.4 90.6 133 123 A L H X S+ 0 0 0 -4,-2.3 4,-2.4 2,-0.2 -1,-0.2 0.929 108.7 49.0 -63.3 -48.5 54.6 23.9 89.1 134 124 A A H X S+ 0 0 26 -4,-2.3 4,-1.2 1,-0.2 -1,-0.2 0.946 116.3 45.0 -59.3 -42.1 53.9 21.9 92.1 135 125 A K H X S+ 0 0 90 -4,-2.6 4,-1.9 -5,-0.3 3,-0.5 0.917 108.0 56.4 -67.6 -40.3 53.2 25.0 94.0 136 126 A W H X S+ 0 0 0 -4,-3.1 4,-2.0 1,-0.2 -1,-0.2 0.914 105.2 53.3 -58.5 -40.2 51.1 26.5 91.2 137 127 A F H < S+ 0 0 1 -4,-2.4 7,-0.3 2,-0.2 6,-0.3 0.797 105.1 53.7 -63.3 -32.0 48.8 23.5 91.2 138 128 A E H < S+ 0 0 120 -4,-1.2 -1,-0.2 -3,-0.5 -2,-0.2 0.898 111.6 45.9 -69.4 -36.4 48.2 23.9 94.9 139 129 A R H < S+ 0 0 68 -4,-1.9 -137,-0.7 1,-0.3 -2,-0.2 0.792 124.7 33.2 -73.1 -28.0 47.3 27.4 94.2 140 130 A F S >< S+ 0 0 0 -4,-2.0 3,-2.5 -5,-0.2 4,-0.3 -0.559 70.1 166.0-125.3 63.2 45.0 26.4 91.3 141 131 A P G > + 0 0 69 0, 0.0 3,-1.3 0, 0.0 -1,-0.1 0.727 68.3 71.9 -58.3 -16.7 43.8 23.0 92.5 142 132 A H G 3 S+ 0 0 85 1,-0.2 -4,-0.1 -3,-0.1 -5,-0.1 0.620 93.6 59.2 -73.8 -4.0 41.1 23.0 89.7 143 133 A Y G X S+ 0 0 2 -3,-2.5 3,-2.3 -6,-0.3 -1,-0.2 0.551 77.6 118.9 -94.5 -11.2 43.9 22.4 87.3 144 134 A K T < S+ 0 0 48 -3,-1.3 31,-0.2 -4,-0.3 3,-0.1 -0.236 83.5 9.3 -59.1 143.8 45.1 19.2 88.9 145 137 A Y T 3 S+ 0 0 152 29,-3.5 -1,-0.3 1,-0.2 30,-0.1 0.392 91.4 142.1 67.2 -5.5 44.9 16.3 86.7 146 138 A R < - 0 0 45 -3,-2.3 30,-0.7 28,-0.3 -1,-0.2 -0.358 69.4 -92.2 -61.9 148.2 44.1 18.5 83.7 147 139 A D E - g 0 176A 62 -3,-0.1 -96,-2.2 28,-0.1 2,-0.4 -0.417 56.7-156.4 -58.1 133.7 45.9 17.2 80.5 148 140 A F E +fg 51 177A 0 28,-3.1 30,-4.5 -98,-0.2 31,-0.9 -0.953 20.6 179.0-132.0 137.8 49.1 19.1 80.6 149 141 A Y E -fg 52 179A 4 -98,-2.5 -96,-2.7 -2,-0.4 2,-0.5 -0.934 15.7-148.9-128.9 154.0 51.7 20.1 78.0 150 142 A I E +fg 53 180A 0 29,-1.8 31,-2.0 -2,-0.3 2,-0.3 -0.989 25.1 170.3-126.5 131.9 54.9 22.0 78.0 151 143 A A E +fg 54 181A 0 -98,-3.3 -96,-2.5 -2,-0.5 2,-0.3 -0.960 4.4 137.9-140.2 157.6 56.0 24.1 75.1 152 144 A G E -fg 55 182A 0 29,-1.9 31,-2.7 -2,-0.3 2,-0.3 -0.990 32.7-102.2-177.9-179.0 58.5 26.6 74.0 153 145 A E E > - g 0 183A 9 -98,-1.3 3,-2.8 -2,-0.3 31,-0.2 -0.896 64.0 -29.0-130.1 152.5 61.1 28.0 71.6 154 146 A S T > S+ 0 0 18 29,-2.6 3,-2.8 -2,-0.3 32,-2.0 -0.208 132.5 19.5 55.1-110.9 64.8 28.2 70.9 155 147 A Y T >> S+ 0 0 7 1,-0.3 3,-2.9 -2,-0.2 4,-1.2 0.854 117.0 72.2 -61.4 -23.2 66.8 28.0 74.1 156 148 A A H <> S+ 0 0 0 -3,-2.8 4,-2.8 1,-0.3 -1,-0.3 0.664 72.3 83.6 -65.3 -3.9 63.6 26.6 75.5 157 149 A G H <4 S+ 0 0 0 -3,-2.8 -1,-0.3 2,-0.2 -2,-0.2 0.770 100.6 39.1 -66.5 -18.7 64.6 23.5 73.4 158 150 A H H <> S+ 0 0 0 -3,-2.9 4,-2.3 -4,-0.2 5,-0.3 0.896 116.4 49.0 -87.4 -60.2 66.7 22.9 76.5 159 151 A Y H X S+ 0 0 11 -4,-1.2 4,-3.1 1,-0.2 5,-0.3 0.839 108.6 52.6 -43.7 -53.0 64.1 24.0 79.1 160 152 A V H X S+ 0 0 0 -4,-2.8 4,-3.1 1,-0.2 -1,-0.2 0.952 114.5 35.7 -56.5 -61.1 61.1 22.1 77.8 161 153 A P H > S+ 0 0 0 0, 0.0 4,-2.3 0, 0.0 -1,-0.2 0.869 118.4 54.5 -66.9 -30.6 62.5 18.6 77.6 162 154 A E H X S+ 0 0 16 -4,-2.3 4,-1.6 2,-0.2 -2,-0.2 0.974 113.7 39.5 -66.7 -48.2 64.5 19.2 80.7 163 155 A L H X S+ 0 0 2 -4,-3.1 4,-2.8 -5,-0.3 5,-0.2 0.911 112.9 58.9 -65.5 -38.9 61.5 20.2 82.7 164 156 A S H X S+ 0 0 0 -4,-3.1 4,-2.8 -5,-0.3 -1,-0.2 0.888 104.6 48.6 -57.3 -43.0 59.5 17.5 81.1 165 157 A Q H X S+ 0 0 35 -4,-2.3 4,-2.9 2,-0.2 -1,-0.2 0.872 109.8 52.0 -64.0 -40.2 61.8 14.8 82.3 166 158 A L H X S+ 0 0 33 -4,-1.6 4,-3.0 2,-0.2 -2,-0.2 0.938 112.0 46.5 -61.5 -48.9 61.7 16.1 85.8 167 159 A V H X>S+ 0 0 6 -4,-2.8 4,-1.1 1,-0.2 5,-0.6 0.966 114.1 47.7 -59.6 -47.0 58.0 16.1 85.7 168 160 A H H <5S+ 0 0 70 -4,-2.8 3,-0.5 1,-0.2 -1,-0.2 0.925 116.8 41.8 -59.9 -45.5 57.9 12.7 84.3 169 161 A R H <5S+ 0 0 149 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.847 102.8 67.7 -71.5 -35.7 60.3 11.3 86.7 170 162 A S H <5S- 0 0 47 -4,-3.0 -1,-0.2 -5,-0.2 -2,-0.2 0.762 88.4-149.2 -55.3 -28.3 58.8 13.1 89.7 171 163 A K T <5 + 0 0 99 -4,-1.1 -3,-0.1 -3,-0.5 -1,-0.1 0.841 25.9 175.8 59.7 32.8 55.7 10.9 89.3 172 164 A N > < - 0 0 40 -5,-0.6 3,-1.1 1,-0.1 -1,-0.2 -0.561 22.4-150.5 -73.1 118.3 53.5 13.8 90.7 173 165 A P T 3 S+ 0 0 102 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.699 88.3 56.2 -69.9 -19.4 50.0 12.4 90.5 174 166 A V T 3 S+ 0 0 12 1,-0.1 -29,-3.5 -30,-0.1 2,-0.8 0.538 91.6 79.2 -91.4 -5.7 48.3 15.7 90.0 175 167 A I < - 0 0 12 -3,-1.1 2,-1.5 -31,-0.2 -1,-0.1 -0.883 62.6-167.1-102.2 103.2 50.3 16.7 87.1 176 168 A N E -g 147 0A 66 -2,-0.8 -28,-3.1 -30,-0.7 2,-0.3 -0.496 12.6-172.5 -89.6 69.4 49.0 14.9 84.0 177 169 A L E +g 148 0A 21 -2,-1.5 -28,-0.2 -30,-0.2 3,-0.1 -0.426 12.8 171.9 -64.4 119.0 51.9 15.6 81.6 178 170 A K E - 0 0 62 -30,-4.5 145,-2.5 1,-0.4 2,-0.3 0.641 52.9 -58.1-106.0 -14.1 50.9 14.4 78.2 179 171 A G E -gh 149 323A 0 -31,-0.9 -29,-1.8 143,-0.2 -1,-0.4 -0.964 45.0-106.2 163.0-177.3 53.8 15.8 76.1 180 172 A F E -gh 150 324A 0 143,-2.3 145,-1.9 -2,-0.3 2,-0.4 -0.947 11.2-151.8-144.7 162.3 55.8 18.7 74.9 181 173 A M E -gh 151 325A 0 -31,-2.0 -29,-1.9 -2,-0.3 2,-0.4 -0.994 8.1-164.2-139.3 130.8 56.4 20.8 71.8 182 174 A V E -gh 152 326A 0 143,-2.3 145,-3.6 -2,-0.4 2,-0.4 -0.969 3.5-158.9-122.6 133.1 59.5 22.6 70.8 183 175 A G E S-gh 153 327A 0 -31,-2.7 -29,-2.6 -2,-0.4 145,-0.2 -0.919 74.8 -23.8-110.7 129.3 59.8 25.4 68.1 184 176 A N S S+ 0 0 0 143,-2.8 2,-0.3 -2,-0.4 -30,-0.2 0.877 100.4 167.1 37.3 52.9 63.1 26.3 66.5 185 177 A G - 0 0 0 142,-0.4 2,-0.2 -3,-0.2 -30,-0.2 -0.733 47.6-102.6-109.2 156.7 64.9 24.8 69.4 186 178 A L + 0 0 7 -32,-2.0 3,-0.1 -2,-0.3 -1,-0.1 -0.493 48.2 154.9 -64.0 132.5 68.2 23.6 70.5 187 179 A I + 0 0 0 1,-0.2 123,-3.3 -2,-0.2 124,-0.6 0.625 67.5 0.1-126.0 -42.5 68.2 19.9 70.3 188 180 A D B > -N 309 0D 20 121,-0.2 4,-2.8 122,-0.1 5,-0.3 -0.899 62.4-141.2-158.6 115.8 71.9 18.7 69.8 189 181 A D H > S+ 0 0 1 119,-2.7 4,-2.2 -2,-0.3 5,-0.2 0.865 97.4 45.2 -48.7 -49.7 74.7 21.1 69.6 190 182 A Y H > S+ 0 0 115 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.965 117.3 42.1 -62.8 -55.6 76.7 19.4 67.0 191 183 A H H > S+ 0 0 47 1,-0.2 4,-2.9 2,-0.2 5,-0.3 0.878 114.2 54.2 -60.1 -38.0 73.9 18.6 64.6 192 184 A D H X S+ 0 0 0 -4,-2.8 4,-2.3 2,-0.2 -1,-0.2 0.891 108.7 47.0 -64.5 -43.1 72.5 22.0 65.2 193 185 A Y H X S+ 0 0 13 -4,-2.2 4,-2.5 -5,-0.3 5,-0.3 0.941 112.7 50.3 -64.0 -45.6 75.7 23.8 64.3 194 186 A V H X S+ 0 0 18 -4,-2.7 4,-2.1 1,-0.2 -2,-0.2 0.976 114.1 43.0 -58.2 -50.3 76.1 21.7 61.3 195 187 A G H X S+ 0 0 0 -4,-2.9 4,-2.6 1,-0.2 144,-0.3 0.872 110.7 58.2 -64.4 -34.6 72.6 22.4 60.1 196 188 A T H X S+ 0 0 4 -4,-2.3 4,-2.3 -5,-0.3 -1,-0.2 0.963 108.8 41.9 -62.5 -49.7 72.9 26.0 61.0 197 189 A F H X S+ 0 0 4 -4,-2.5 4,-2.7 2,-0.2 5,-0.2 0.902 113.5 52.4 -64.3 -42.2 75.8 26.7 58.8 198 190 A E H X S+ 0 0 58 -4,-2.1 4,-2.8 -5,-0.3 -1,-0.2 0.934 110.1 49.4 -57.1 -46.1 74.5 24.7 55.9 199 191 A F H < S+ 0 0 6 -4,-2.6 4,-0.4 1,-0.2 -1,-0.2 0.914 110.1 50.9 -59.5 -46.2 71.2 26.7 56.1 200 192 A W H ><>S+ 0 0 24 -4,-2.3 5,-2.3 -5,-0.2 3,-1.4 0.940 110.9 47.6 -55.1 -50.7 73.1 30.0 56.1 201 193 A W H ><5S+ 0 0 103 -4,-2.7 3,-1.8 1,-0.3 -2,-0.2 0.935 111.1 52.0 -60.1 -44.3 75.2 29.0 53.1 202 194 A N T 3<5S+ 0 0 99 -4,-2.8 -1,-0.3 1,-0.3 -2,-0.2 0.452 109.0 51.4 -72.2 -2.7 72.0 27.9 51.3 203 195 A H T < 5S- 0 0 57 -3,-1.4 -1,-0.3 -4,-0.4 -2,-0.2 0.255 114.1-116.7-114.1 8.6 70.4 31.2 52.1 204 196 A G T < 5S+ 0 0 66 -3,-1.8 -3,-0.2 -4,-0.1 -2,-0.1 0.815 77.2 124.4 63.7 36.9 73.4 33.3 50.7 205 197 A I < + 0 0 24 -5,-2.3 2,-0.3 -6,-0.1 -4,-0.2 0.631 65.5 30.7-106.6 -8.1 74.3 34.8 53.9 206 198 A V S S- 0 0 14 -6,-0.4 -2,-0.1 -5,-0.1 -1,-0.1 -0.940 83.3-102.0-139.5 164.4 77.9 33.9 54.3 207 199 A S > - 0 0 42 -2,-0.3 4,-2.1 1,-0.1 5,-0.2 -0.224 35.2-107.6 -77.9 171.1 80.8 33.3 51.9 208 200 A D H > S+ 0 0 114 1,-0.2 4,-1.9 2,-0.2 5,-0.2 0.904 120.4 49.6 -65.8 -36.8 82.1 29.9 51.0 209 201 A D H > S+ 0 0 97 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.936 109.4 48.1 -70.0 -43.1 85.1 30.4 53.1 210 202 A T H > S+ 0 0 7 2,-0.2 4,-3.0 1,-0.2 5,-0.3 0.872 108.0 58.5 -65.1 -33.6 83.3 31.6 56.1 211 203 A Y H X S+ 0 0 39 -4,-2.1 4,-2.0 1,-0.2 -1,-0.2 0.936 111.1 41.3 -59.4 -44.7 81.0 28.6 55.8 212 204 A R H X S+ 0 0 114 -4,-1.9 4,-2.6 2,-0.2 -1,-0.2 0.904 112.3 53.5 -70.1 -41.7 84.0 26.4 56.0 213 205 A R H X S+ 0 0 93 -4,-2.7 4,-2.6 1,-0.2 5,-0.2 0.951 109.0 50.4 -60.8 -43.6 85.6 28.3 58.7 214 206 A L H X S+ 0 0 0 -4,-3.0 4,-2.7 1,-0.2 5,-0.3 0.913 109.9 50.2 -58.0 -47.6 82.5 28.1 60.9 215 207 A K H X S+ 0 0 75 -4,-2.0 4,-1.0 -5,-0.3 -1,-0.2 0.941 115.2 43.0 -61.2 -42.1 82.3 24.4 60.4 216 208 A E H < S+ 0 0 138 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.805 118.9 43.6 -72.2 -30.1 85.8 24.0 61.3 217 209 A A H < S+ 0 0 18 -4,-2.6 13,-0.6 -5,-0.2 3,-0.2 0.818 120.7 32.0 -83.5 -35.0 85.7 26.3 64.3 218 210 A b H >< S+ 0 0 0 -4,-2.7 3,-2.2 -5,-0.2 -2,-0.1 0.519 82.3 100.4-105.1 -7.9 82.5 25.4 66.0 219 211 A L T 3< S+ 0 0 26 -4,-1.0 -1,-0.2 -5,-0.3 -25,-0.1 0.683 88.3 41.2 -57.8 -22.4 81.8 21.8 65.5 220 212 A H T 3 S+ 0 0 154 -3,-0.2 -1,-0.3 -4,-0.1 2,-0.2 0.208 102.5 92.4-106.8 13.4 82.9 20.6 68.8 221 213 A D S < S- 0 0 21 -3,-2.2 2,-0.3 -32,-0.1 -28,-0.1 -0.529 76.2-105.2-103.6 174.6 81.4 23.4 70.8 222 214 A S - 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