==== 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 HYDROLASE/HYDROLASE INHIBITOR 04-OCT-04 1XN3 . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR R.T.TURNER III,L.HONG,G.KOELSCH,A.K.GHOSH,J.TANG . 1570 5 12 12 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 64395.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1070 68.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 72 4.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 448 28.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 12 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 5 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 11 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 . 4 0.3 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 . 183 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 162 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 135 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 16 1.0 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 13 1 3 0 4 0 0 0 0 0 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 8 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 PARALLEL BRIDGES PER LADDER . 12 14 8 12 12 17 0 2 1 0 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 4 0 8 0 0 0 0 0 0 0 0 4 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 45PA G 0 0 63 0, 0.0 184,-1.4 0, 0.0 185,-0.4 0.000 360.0 360.0 360.0 -9.2 47.2 60.2 26.9 2 46PA S + 0 0 85 182,-0.2 2,-0.4 183,-0.1 3,-0.1 -0.659 360.0 160.0-155.9 92.6 49.2 63.5 26.7 3 47PA F >> + 0 0 60 -2,-0.2 3,-2.3 1,-0.2 4,-0.9 -0.525 13.0 166.6-110.2 59.9 47.6 66.8 27.8 4 48PA V T 34 + 0 0 104 -2,-0.4 -1,-0.2 1,-0.3 180,-0.0 0.661 66.1 70.2 -51.2 -21.9 50.9 68.7 28.2 5 1 A E T 34 S+ 0 0 117 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.0 0.853 107.6 37.4 -66.2 -32.3 49.1 72.0 28.4 6 2 A M T X4 S+ 0 0 2 -3,-2.3 3,-1.3 174,-0.0 172,-0.7 0.621 90.1 111.6 -93.7 -15.3 47.7 71.0 31.8 7 3 A V T 3< S+ 0 0 33 -4,-0.9 170,-0.1 1,-0.3 -5,-0.0 -0.339 88.2 11.5 -59.9 137.8 50.9 69.2 33.0 8 4 A D T 3 S+ 0 0 86 149,-0.1 -1,-0.3 1,-0.1 169,-0.2 0.815 84.1 135.6 63.9 31.6 52.5 71.1 35.8 9 5 A N < + 0 0 16 -3,-1.3 12,-0.5 84,-0.1 2,-0.3 0.386 49.6 82.7 -91.1 7.2 49.5 73.4 36.3 10 6 A L E -AB 20 176A 1 166,-2.6 165,-3.7 10,-0.1 166,-0.9 -0.796 49.6-178.7-113.5 158.0 49.5 73.1 40.1 11 7 A R E +A 19 0A 71 8,-1.8 8,-2.9 -2,-0.3 2,-0.3 -0.904 38.0 68.7-140.4 164.7 51.5 74.8 42.9 12 8 A G E -A 18 0A 4 158,-0.3 2,-0.3 -2,-0.3 6,-0.3 -0.782 60.9-106.0 122.4-168.5 51.4 74.3 46.7 13 9 A K E >> -A 17 0A 63 4,-1.5 4,-2.9 -2,-0.3 3,-1.0 -0.965 35.8 -92.0-159.1 160.6 52.4 71.7 49.3 14 10 A S T 34 S+ 0 0 11 -2,-0.3 325,-0.2 1,-0.3 326,-0.1 0.805 119.6 49.9 -48.9 -43.1 50.6 69.1 51.6 15 11 A G T 34 S+ 0 0 28 1,-0.2 -1,-0.3 2,-0.1 221,-0.1 0.820 125.1 27.0 -70.2 -29.1 50.3 71.3 54.6 16 12 A Q T <4 S- 0 0 37 -3,-1.0 -2,-0.2 1,-0.2 -1,-0.2 0.571 113.0-110.2-108.4 -15.8 48.8 74.3 52.7 17 13 A G E < -A 13 0A 9 -4,-2.9 -4,-1.5 17,-0.1 2,-0.4 -0.194 23.9 -90.4 105.0 162.0 47.1 72.6 49.8 18 14 A Y E -A 12 0A 1 17,-0.4 17,-2.9 215,-0.3 2,-0.3 -0.932 44.7-170.3-112.9 135.9 47.7 72.4 46.1 19 15 A Y E -AC 11 34A 3 -8,-2.9 -8,-1.8 -2,-0.4 2,-0.3 -0.906 15.0-151.1-131.8 158.1 46.0 75.0 43.8 20 16 A V E -AC 10 33A 2 13,-2.5 13,-3.2 -2,-0.3 2,-0.3 -0.866 30.9-104.8-122.8 153.9 45.3 75.8 40.2 21 17 A E E + C 0 32A 66 -12,-0.5 72,-0.4 -2,-0.3 2,-0.3 -0.620 43.7 169.8 -82.6 138.2 44.9 79.1 38.4 22 18 A M E - C 0 31A 0 9,-2.6 9,-2.6 -2,-0.3 2,-0.4 -0.938 23.8-141.4-140.7 159.1 41.3 80.1 37.4 23 19 A T E -DC 90 30A 16 67,-2.7 67,-2.1 -2,-0.3 2,-0.4 -0.991 15.9-170.6-125.8 139.9 39.6 83.3 36.1 24 20 A V E > +DC 89 29A 1 5,-2.1 5,-1.9 -2,-0.4 65,-0.2 -0.969 44.9 2.5-127.6 142.7 36.2 84.4 37.2 25 21 A G T 5S- 0 0 6 63,-2.3 4,-0.1 -2,-0.4 36,-0.1 0.016 89.5 -38.4 81.7 175.4 34.1 87.2 35.7 26 22 A S T 5S+ 0 0 28 2,-0.1 36,-2.4 1,-0.1 37,-0.2 -0.985 129.7 26.1-132.0 119.5 34.3 89.7 32.9 27 23 A P T 5S- 0 0 100 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.623 121.2 -95.2 -70.2 164.9 36.9 90.9 32.3 28 24 A P T 5 - 0 0 89 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.158 33.0-158.8 -51.6 128.6 38.7 87.9 33.8 29 25 A Q E < -C 24 0A 30 -5,-1.9 -5,-2.1 -4,-0.1 2,-0.3 -0.960 17.8-139.7-111.0 113.4 39.8 88.1 37.4 30 26 A T E +C 23 0A 50 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.581 29.2 168.1 -77.3 132.8 42.6 85.7 38.1 31 27 A L E -C 22 0A 2 -9,-2.6 -9,-2.6 -2,-0.3 2,-0.5 -0.974 35.4-121.3-141.9 152.0 42.6 83.7 41.4 32 28 A N E -C 21 0A 2 -2,-0.3 88,-3.2 -11,-0.2 89,-1.0 -0.837 33.0-159.4 -95.3 126.9 44.5 80.7 42.8 33 29 A I E -Ce 20 121A 0 -13,-3.2 -13,-2.5 -2,-0.5 89,-0.2 -0.942 15.3-127.1-121.4 124.4 42.1 77.9 43.7 34 30 A L E -Ce 19 122A 13 87,-2.5 89,-3.4 -2,-0.5 2,-0.8 -0.420 24.0-130.7 -63.3 130.2 42.7 75.0 46.1 35 31 A V E + e 0 123A 1 -17,-2.9 2,-0.5 87,-0.2 -17,-0.4 -0.779 34.0 178.1 -87.5 112.1 41.9 71.7 44.5 36 32 A D E > + e 0 124A 8 87,-2.2 89,-2.6 -2,-0.8 3,-0.9 -0.902 25.1 175.3-126.9 104.6 39.7 69.9 47.0 37 33 A T T 3 S+ 0 0 0 -2,-0.5 166,-0.4 1,-0.2 194,-0.2 0.528 79.7 70.1 -82.5 -2.1 38.2 66.4 46.3 38 34 A G T 3 S+ 0 0 12 164,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.322 102.2 38.5 -95.4 7.9 36.8 66.4 49.8 39 35 A S < - 0 0 21 -3,-0.9 87,-3.1 84,-0.2 92,-0.1 -0.927 62.1-144.7-148.8 173.7 34.1 69.1 49.2 40 36 A S + 0 0 3 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.312 61.7 95.4-132.4 11.9 31.7 70.2 46.5 41 37 A N - 0 0 12 98,-0.1 83,-1.4 89,-0.1 2,-0.7 -0.861 59.7-142.0-106.5 140.5 31.3 74.0 46.6 42 38 A F E +F 123 0A 7 -2,-0.4 62,-2.4 81,-0.2 2,-0.4 -0.897 39.4 166.6 -96.2 114.4 33.3 76.4 44.3 43 39 A A E -Fg 122 104A 0 79,-2.5 79,-3.3 -2,-0.7 2,-0.3 -0.992 17.6-172.5-136.7 143.6 34.0 79.3 46.7 44 40 A V E -Fg 121 105A 0 60,-2.4 62,-3.2 -2,-0.4 77,-0.3 -0.980 35.7 -99.9-136.6 147.4 36.2 82.4 46.5 45 41 A G E + g 0 106A 1 75,-3.3 11,-2.7 -2,-0.3 62,-0.1 -0.381 38.7 177.2 -58.9 136.2 37.3 85.1 48.9 46 42 A A + 0 0 12 60,-2.2 12,-0.2 9,-0.2 -1,-0.1 0.134 56.9 45.5-134.1 21.5 35.2 88.1 47.9 47 43 A A S S- 0 0 33 59,-0.2 -1,-0.1 7,-0.1 9,-0.1 -0.974 98.8 -70.2-157.5 155.5 36.3 90.8 50.4 48 44 A P + 0 0 104 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.139 52.4 169.3 -53.5 144.1 39.5 92.0 51.9 49 45 A H > - 0 0 53 3,-0.5 3,-2.0 -4,-0.1 -4,-0.0 -0.961 43.4-120.1-155.8 140.6 41.4 89.6 54.2 50 46 A P T 3 S+ 0 0 113 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.789 115.2 45.7 -53.5 -32.2 44.9 89.8 55.7 51 47 A F T 3 S+ 0 0 77 64,-0.1 2,-0.6 -3,-0.0 67,-0.3 0.320 97.8 85.5 -96.2 6.8 45.8 86.5 54.0 52 48 A L < - 0 0 16 -3,-2.0 -3,-0.5 1,-0.1 3,-0.1 -0.941 49.0-175.3-112.1 117.2 44.3 87.3 50.6 53 49 A H S S+ 0 0 137 -2,-0.6 2,-0.3 1,-0.2 -1,-0.1 0.739 81.2 6.8 -79.1 -22.8 46.5 89.3 48.1 54 50 A R - 0 0 87 -7,-0.1 2,-0.3 -5,-0.0 -1,-0.2 -0.970 68.5-176.0-152.0 164.0 43.5 89.4 45.8 55 51 A Y - 0 0 72 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.2 -0.977 38.6 -74.4-158.1 167.3 39.8 88.5 45.8 56 52 A Y - 0 0 2 -11,-2.7 2,-0.9 -2,-0.3 -31,-0.1 -0.524 34.5-163.8 -73.5 118.2 36.7 88.4 43.7 57 53 A Q > - 0 0 86 -2,-0.4 3,-1.8 1,-0.2 4,-0.2 -0.813 7.1-177.5-105.7 90.7 35.1 91.8 43.0 58 54 A R G > S+ 0 0 46 -2,-0.9 3,-2.6 1,-0.3 6,-0.3 0.892 79.3 62.3 -55.0 -45.1 31.6 91.0 41.8 59 55 A Q G 3 S+ 0 0 178 1,-0.3 -1,-0.3 3,-0.0 1089,-0.1 0.653 102.8 53.9 -58.4 -14.4 30.7 94.7 41.2 60 56 A L G < S+ 0 0 106 -3,-1.8 2,-0.6 -33,-0.0 -1,-0.3 0.370 91.1 85.9-101.0 3.8 33.6 94.7 38.6 61 57 A S X - 0 0 12 -3,-2.6 3,-0.9 -4,-0.2 -36,-0.1 -0.921 59.3-162.0-108.3 122.1 32.3 91.7 36.6 62 58 A S T 3 S+ 0 0 67 -36,-2.4 -1,-0.1 -2,-0.6 995,-0.1 0.642 91.6 51.0 -74.4 -14.5 29.7 92.5 33.9 63 59 A T T 3 S+ 0 0 4 -37,-0.2 -1,-0.2 993,-0.1 2,-0.1 0.336 78.4 125.3-105.5 5.5 28.6 88.8 33.8 64 60 A Y < - 0 0 56 -3,-0.9 2,-0.4 -6,-0.3 23,-0.2 -0.419 42.1-162.5 -64.9 133.9 28.0 88.3 37.5 65 61 A R E -H 86 0A 37 21,-2.8 21,-2.4 -2,-0.1 2,-0.5 -0.989 11.7-138.8-123.6 130.3 24.5 87.0 38.4 66 62 A D E -H 85 0A 71 -2,-0.4 19,-0.3 19,-0.2 18,-0.1 -0.747 10.8-168.5 -88.2 121.4 23.2 87.3 42.0 67 63 A L E - 0 0 50 17,-1.9 887,-0.3 -2,-0.5 18,-0.2 0.451 33.9-132.6 -87.5 1.1 21.3 84.2 43.2 68 64 A R E + 0 0 143 16,-0.4 2,-0.3 1,-0.2 886,-0.1 0.921 67.1 112.7 47.9 53.7 20.0 86.2 46.3 69 65 A K E -H 84 0A 75 15,-0.5 15,-3.5 2,-0.0 -2,-0.2 -0.945 56.3-141.0-157.3 132.5 21.0 83.4 48.7 70 66 A G E -H 83 0A 51 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.446 13.9-158.8 -88.8 164.3 23.5 83.0 51.4 71 67 A V E -H 82 0A 10 11,-2.5 11,-2.8 -2,-0.1 2,-0.4 -0.997 2.1-160.3-146.0 144.3 25.5 79.8 52.2 72 68 A Y E -H 81 0A 115 -2,-0.3 9,-0.2 9,-0.2 7,-0.0 -0.985 5.1-174.3-129.6 133.6 27.3 78.6 55.3 73 69 A V E -H 80 0A 13 7,-2.5 7,-1.9 -2,-0.4 2,-0.2 -0.895 12.1-156.8-134.5 106.8 30.1 76.0 55.7 74 70 A P E -H 79 0A 57 0, 0.0 2,-0.3 0, 0.0 5,-0.3 -0.489 7.0-165.4 -81.6 146.5 31.3 75.0 59.2 75 71 A Y E > -H 78 0A 99 3,-1.9 3,-1.5 -2,-0.2 37,-0.0 -0.950 36.6-106.4-131.7 150.7 34.7 73.5 60.0 76 72 A T T 3 S+ 0 0 155 -2,-0.3 2,-0.2 1,-0.3 -1,-0.1 0.909 119.9 0.7 -36.0 -63.7 36.1 71.6 63.0 77 73 A Q T 3 S+ 0 0 142 34,-0.1 -1,-0.3 -3,-0.1 2,-0.3 -0.572 138.7 18.3-129.4 67.8 38.1 74.7 63.8 78 74 A G E < +H 75 0A 10 -3,-1.5 -3,-1.9 -2,-0.2 33,-0.2 -0.977 55.9 171.4 166.8-160.0 37.1 77.2 61.1 79 75 A K E -HI 74 110A 51 31,-1.0 31,-2.7 -2,-0.3 2,-0.3 -0.751 19.2-128.0 144.5 170.9 34.5 78.0 58.4 80 76 A W E -HI 73 109A 5 -7,-1.9 -7,-2.5 29,-0.3 2,-0.4 -0.988 6.5-154.5-150.8 154.5 33.3 80.5 55.9 81 77 A E E +HI 72 108A 73 27,-3.1 26,-2.1 -2,-0.3 27,-2.0 -0.978 25.8 161.6-128.5 143.6 30.0 82.3 55.0 82 78 A G E -HI 71 106A 4 -11,-2.8 -11,-2.5 -2,-0.4 2,-0.5 -0.901 37.6-104.0-153.0-178.1 29.1 83.6 51.6 83 79 A E E -HI 70 105A 89 22,-2.2 22,-2.8 -2,-0.3 -13,-0.2 -0.960 37.4-127.0-118.4 127.3 26.6 84.9 49.0 84 80 A L E +HI 69 104A 0 -15,-3.5 -17,-1.9 -2,-0.5 -15,-0.5 -0.463 44.0 131.2 -77.9 144.8 25.7 82.7 46.1 85 81 A G E -HI 66 103A 2 18,-1.7 18,-2.9 -19,-0.3 2,-0.3 -0.916 42.2-114.0-166.9-174.3 25.8 83.8 42.5 86 82 A T E +HI 65 102A 10 -21,-2.4 -21,-2.8 -2,-0.3 2,-0.3 -0.959 31.2 160.0-136.0 157.8 27.1 82.6 39.1 87 83 A D E - I 0 101A 0 14,-1.5 14,-2.4 -2,-0.3 2,-0.3 -0.967 46.0 -75.6-163.6 172.0 29.7 83.9 36.7 88 84 A L E - I 0 100A 22 -2,-0.3 -63,-2.3 12,-0.2 2,-0.4 -0.628 49.0-170.0 -80.6 135.6 31.9 82.9 33.8 89 85 A V E +DI 24 99A 1 10,-3.1 10,-2.4 -2,-0.3 2,-0.3 -0.987 10.7 175.1-132.4 141.3 34.8 80.8 34.7 90 86 A S E -DI 23 98A 28 -67,-2.1 -67,-2.7 -2,-0.4 8,-0.1 -0.932 25.1-140.8-138.9 159.6 37.9 79.5 32.9 91 87 A I > - 0 0 10 4,-0.5 3,-1.7 6,-0.5 -69,-0.2 -0.938 12.9-156.6-124.9 100.5 41.1 77.6 33.7 92 88 A P T 3 S+ 0 0 59 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 0.858 95.9 33.8 -44.0 -47.6 44.1 79.1 31.9 93 89 A H T 3 S+ 0 0 98 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.369 115.3 70.0-109.5 51.3 46.1 75.9 32.0 94 90 A G S < S- 0 0 6 -3,-1.7 85,-0.1 1,-0.3 -72,-0.0 -0.646 103.5 -32.3-141.7-162.7 43.1 73.6 31.7 95 91 A P - 0 0 16 0, 0.0 2,-1.9 0, 0.0 -4,-0.5 -0.254 66.0-110.2 -60.5 151.9 40.7 72.9 28.8 96 92 A N S S+ 0 0 146 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.556 80.3 104.7 -84.8 78.3 40.1 75.8 26.5 97 93 A V - 0 0 46 -2,-1.9 -6,-0.5 -6,-0.2 2,-0.4 -0.954 57.4-142.4-148.7 163.3 36.5 76.5 27.5 98 94 A T E - I 0 90A 63 -2,-0.3 2,-0.3 -8,-0.1 -8,-0.2 -1.000 21.4-176.2-132.2 131.2 34.5 78.9 29.6 99 95 A V E - I 0 89A 1 -10,-2.4 -10,-3.1 -2,-0.4 2,-0.6 -0.901 28.7-123.1-127.5 156.1 31.5 77.8 31.7 100 96 A R E + I 0 88A 28 -2,-0.3 2,-0.3 -12,-0.2 -12,-0.2 -0.893 45.9 173.8 -97.4 121.7 29.0 79.6 33.8 101 97 A A E - I 0 87A 2 -14,-2.4 -14,-1.5 -2,-0.6 2,-0.2 -0.888 38.1 -95.4-131.3 160.4 29.2 78.1 37.3 102 98 A N E - I 0 86A 30 36,-0.5 2,-0.4 -2,-0.3 -16,-0.3 -0.503 42.1-170.6 -70.0 140.5 27.9 78.6 40.7 103 99 A I E - I 0 85A 2 -18,-2.9 -18,-1.7 -2,-0.2 2,-0.8 -0.993 18.2-149.2-138.1 128.3 30.2 80.7 42.8 104 100 A A E -gI 43 84A 1 -62,-2.4 -60,-2.4 -2,-0.4 2,-0.9 -0.891 17.6-147.8 -97.0 112.1 30.0 81.2 46.6 105 101 A A E -gI 44 83A 1 -22,-2.8 -22,-2.2 -2,-0.8 2,-0.5 -0.760 17.3-134.5 -84.9 109.1 31.4 84.7 47.2 106 102 A I E +gI 45 82A 4 -62,-3.2 -60,-2.2 -2,-0.9 -24,-0.3 -0.535 35.6 165.0 -72.3 115.9 33.0 84.4 50.6 107 103 A T E + 0 0 43 -26,-2.1 2,-0.3 -2,-0.5 -25,-0.2 0.700 66.7 22.7-101.8 -27.2 32.1 87.4 52.8 108 104 A E E + I 0 81A 119 -27,-2.0 -27,-3.1 2,-0.0 2,-0.3 -0.994 67.6 163.2-141.0 144.3 33.1 86.1 56.3 109 105 A S E - I 0 80A 30 -2,-0.3 2,-0.3 -29,-0.3 -29,-0.3 -0.992 21.0-158.8-159.0 158.6 35.5 83.4 57.4 110 106 A D E S- I 0 79A 83 -31,-2.7 -31,-1.0 -2,-0.3 -2,-0.0 -0.947 80.4 -15.6-144.5 118.3 37.5 82.1 60.3 111 107 A K S S+ 0 0 132 -2,-0.3 -34,-0.1 -33,-0.2 -31,-0.1 0.837 105.4 105.3 59.2 32.8 40.6 79.9 60.1 112 108 A F + 0 0 18 -33,-0.2 2,-0.2 1,-0.1 -32,-0.1 0.794 64.4 60.5-104.8 -60.4 39.8 79.1 56.5 113 109 A F S S- 0 0 11 7,-0.1 2,-0.4 1,-0.1 -1,-0.1 -0.473 79.6-140.2 -72.6 139.6 42.4 81.2 54.6 114 110 A I > - 0 0 63 5,-0.2 3,-1.7 -2,-0.2 4,-0.5 -0.841 18.6-108.1-107.2 135.1 46.0 80.3 55.4 115 111 A N T 3 S- 0 0 106 -2,-0.4 -64,-0.1 1,-0.3 -63,-0.1 -0.357 101.1 -5.2 -60.1 122.8 48.8 82.8 55.8 116 112 A G T 3 S+ 0 0 14 -2,-0.2 -1,-0.3 -65,-0.1 -100,-0.1 0.467 94.1 119.2 73.4 1.5 51.2 82.5 52.8 117 113 A S < - 0 0 3 -3,-1.7 -2,-0.1 2,-0.1 -1,-0.1 0.775 65.9-144.9 -67.0 -28.4 49.3 79.6 51.1 118 114 A N + 0 0 23 -4,-0.5 2,-0.3 -67,-0.3 -86,-0.2 0.518 57.0 119.1 74.6 6.7 48.7 81.8 48.1 119 115 A W - 0 0 8 -5,-0.2 -1,-0.2 -103,-0.1 -5,-0.2 -0.815 39.5-173.9-102.5 149.3 45.2 80.4 47.3 120 116 A E + 0 0 4 -88,-3.2 -75,-3.3 -2,-0.3 2,-0.3 0.363 65.3 15.3-120.9 1.7 42.1 82.6 47.4 121 117 A G E -eF 33 44A 0 -89,-1.0 -87,-2.5 -77,-0.3 2,-0.4 -0.925 69.3-116.4-160.0-178.4 39.3 80.2 46.8 122 118 A I E -eF 34 43A 3 -79,-3.3 -79,-2.5 -2,-0.3 2,-0.7 -0.997 8.2-149.7-137.6 136.9 38.4 76.5 46.9 123 119 A L E -eF 35 42A 3 -89,-3.4 -87,-2.2 -2,-0.4 2,-0.8 -0.877 14.3-155.0-108.5 99.0 37.3 74.1 44.1 124 120 A G E +e 36 0A 1 -83,-1.4 16,-0.4 -2,-0.7 17,-0.4 -0.653 15.6 177.9 -76.3 111.3 35.1 71.4 45.5 125 121 A L + 0 0 2 -89,-2.6 -85,-0.2 -2,-0.8 -88,-0.2 0.413 46.8 95.5 -96.7 -1.5 35.4 68.5 43.1 126 122 A A S S- 0 0 0 -87,-3.1 15,-0.2 -90,-0.5 76,-0.2 -0.010 82.0 -64.6 -78.3-170.3 33.2 66.0 45.0 127 123 A Y > - 0 0 16 74,-2.1 3,-1.8 1,-0.1 4,-0.2 -0.328 35.9-111.8 -85.9 159.8 29.5 65.3 44.3 128 124 A A G > S+ 0 0 28 1,-0.3 3,-2.4 2,-0.2 9,-0.2 0.800 105.6 78.6 -52.5 -35.4 26.3 67.4 44.7 129 125 A E G 3 S+ 0 0 92 71,-0.4 -1,-0.3 1,-0.3 6,-0.2 0.800 102.9 35.6 -46.9 -34.7 25.1 65.2 47.5 130 126 A I G < S+ 0 0 31 -3,-1.8 -90,-0.4 71,-0.3 -1,-0.3 0.304 90.3 119.5-107.2 11.4 27.5 67.1 49.8 131 127 A A < - 0 0 4 -3,-2.4 5,-0.1 -4,-0.2 -90,-0.1 -0.366 64.9 -93.9 -70.6 153.7 27.2 70.6 48.3 132 128 A R S S+ 0 0 104 1,-0.2 2,-0.1 3,-0.1 -59,-0.1 -0.908 102.2 16.2-114.7 146.4 25.9 73.4 50.5 133 129 A P S S- 0 0 57 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 -0.939 133.6 -45.7 -67.2 -31.7 23.2 74.6 51.1 134 130 A D > - 0 0 68 -2,-0.1 3,-1.5 0, 0.0 -4,-0.1 -0.893 63.7 -78.7-152.3-179.7 21.9 71.5 49.4 135 131 A D T 3 S+ 0 0 96 -2,-0.3 -6,-0.1 1,-0.3 -7,-0.1 0.406 112.0 77.9 -71.3 3.4 22.4 69.2 46.4 136 132 A S T 3 S+ 0 0 53 -5,-0.1 2,-1.4 1,-0.1 -1,-0.3 0.693 71.3 89.9 -83.7 -16.4 20.5 71.6 44.1 137 133 A L S < S- 0 0 14 -3,-1.5 -1,-0.1 -9,-0.2 -5,-0.1 -0.652 84.7-135.3 -80.7 94.8 23.7 73.8 43.9 138 134 A E - 0 0 53 -2,-1.4 -36,-0.5 1,-0.1 -2,-0.1 -0.224 16.4-123.1 -54.7 128.5 25.4 72.2 41.0 139 135 A P > - 0 0 4 0, 0.0 4,-1.7 0, 0.0 5,-0.2 -0.324 22.5-109.7 -71.2 159.5 29.2 71.7 41.5 140 136 A F H > S+ 0 0 6 -16,-0.4 4,-2.8 1,-0.2 5,-0.2 0.894 116.1 50.1 -55.3 -49.0 31.7 73.2 39.1 141 137 A F H > S+ 0 0 3 -17,-0.4 4,-2.8 1,-0.2 -1,-0.2 0.891 109.0 53.9 -62.7 -34.9 32.8 69.9 37.5 142 138 A D H > S+ 0 0 37 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.880 110.8 45.5 -65.8 -36.0 29.2 69.0 36.9 143 139 A S H X S+ 0 0 2 -4,-1.7 4,-2.8 2,-0.2 5,-0.2 0.877 111.5 53.9 -71.4 -39.4 28.6 72.3 35.1 144 140 A L H X S+ 0 0 2 -4,-2.8 4,-1.4 1,-0.2 6,-0.4 0.945 113.1 41.6 -59.2 -49.9 31.9 71.8 33.2 145 141 A V H < S+ 0 0 42 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.879 116.3 49.9 -68.1 -36.2 30.8 68.4 31.9 146 142 A K H < S+ 0 0 136 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.892 117.5 38.2 -68.4 -40.5 27.2 69.6 31.3 147 143 A Q H < S+ 0 0 69 -4,-2.8 2,-0.2 -5,-0.1 -1,-0.2 0.577 124.2 29.7 -88.9 -12.7 28.2 72.7 29.3 148 144 A T S < S- 0 0 19 -4,-1.4 558,-0.0 -5,-0.2 -51,-0.0 -0.758 79.4-114.1-133.6-178.7 31.2 71.2 27.4 149 145 A H + 0 0 62 -2,-0.2 -4,-0.1 2,-0.0 3,-0.1 0.219 60.4 142.6-103.9 13.8 32.2 67.8 26.1 150 146 A V - 0 0 18 -6,-0.4 31,-0.1 1,-0.1 -2,-0.1 -0.344 65.0-101.1 -54.4 127.2 35.2 67.5 28.4 151 147 A P - 0 0 67 0, 0.0 2,-2.1 0, 0.0 -1,-0.1 -0.217 36.7-105.9 -52.4 143.8 35.3 63.8 29.4 152 148 A N S S+ 0 0 51 -3,-0.1 200,-2.2 29,-0.1 2,-0.3 -0.441 89.8 64.1 -78.1 70.7 33.8 63.2 32.9 153 149 A L - 0 0 19 -2,-2.1 28,-2.1 198,-0.2 2,-0.3 -0.903 54.1-163.8-177.7 156.4 37.0 62.6 34.9 154 150 A F E -JK 180 349A 0 195,-1.4 195,-2.6 -2,-0.3 2,-0.3 -0.915 12.1-143.4-143.3 163.7 40.1 64.4 36.0 155 151 A S E -JK 179 348A 0 24,-2.2 24,-2.4 -2,-0.3 2,-0.4 -0.975 8.4-149.6-134.4 150.7 43.4 63.1 37.4 156 152 A L E -JK 178 347A 1 191,-2.9 191,-2.4 -2,-0.3 2,-0.5 -0.969 15.5-178.9-129.5 134.1 45.7 64.5 40.0 157 153 A Q E -JK 177 346A 9 20,-3.0 20,-2.2 -2,-0.4 2,-0.6 -0.934 14.6-172.0-124.2 101.3 49.4 64.3 40.5 158 154 A L E -J 176 0A 1 187,-0.6 2,-0.7 -2,-0.5 18,-0.2 -0.870 10.2-154.1 -96.1 125.3 50.3 66.2 43.7 159 155 A a - 0 0 24 16,-3.0 2,-0.2 -2,-0.6 205,-0.1 -0.844 6.6-163.9-108.7 105.9 54.1 66.5 44.1 160 156 A G - 0 0 13 -2,-0.7 -147,-0.1 183,-0.2 151,-0.0 -0.579 16.0-142.2 -79.5 146.5 55.5 66.9 47.6 161 157 A A - 0 0 35 2,-0.3 -1,-0.1 -2,-0.2 -148,-0.0 0.822 23.7-131.6 -79.4 -30.1 59.1 68.1 47.6 162 158 A G S S+ 0 0 22 1,-0.3 -2,-0.0 203,-0.1 -1,-0.0 0.516 84.3 56.9 89.3 4.0 60.3 66.0 50.5 163 159 A F S S- 0 0 123 149,-0.1 -1,-0.3 159,-0.0 -2,-0.3 -0.945 100.7 -74.4-155.0 164.6 61.9 69.0 52.2 164 160 A P - 0 0 30 0, 0.0 2,-0.4 0, 0.0 149,-0.1 -0.398 39.5-155.6 -70.6 148.2 60.6 72.4 53.3 165 161 A L - 0 0 24 147,-0.2 149,-0.1 -2,-0.1 2,-0.1 -0.986 8.3-141.4-122.8 128.7 59.8 75.1 50.8 166 162 A N > - 0 0 85 -2,-0.4 4,-2.3 1,-0.1 5,-0.3 -0.346 38.2 -92.1 -81.7 172.8 59.9 78.8 51.6 167 163 A Q H > S+ 0 0 78 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.891 127.0 49.9 -49.3 -46.4 57.3 81.2 50.3 168 164 A S H > S+ 0 0 79 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.926 110.3 48.7 -60.6 -47.9 59.5 82.1 47.3 169 165 A E H 4 S+ 0 0 90 2,-0.2 4,-0.4 1,-0.2 -1,-0.2 0.867 110.2 50.5 -63.9 -38.0 60.2 78.5 46.4 170 166 A V H >< S+ 0 0 2 -4,-2.3 3,-1.3 1,-0.2 -158,-0.3 0.956 111.8 48.9 -64.8 -47.4 56.5 77.4 46.5 171 167 A L H 3< S+ 0 0 57 -4,-2.2 -2,-0.2 -5,-0.3 -1,-0.2 0.909 117.2 41.7 -56.8 -42.7 55.7 80.4 44.3 172 168 A A T 3< S+ 0 0 89 -4,-2.4 2,-0.3 -5,-0.2 -1,-0.3 0.286 106.0 74.2 -91.9 9.9 58.5 79.5 41.8 173 169 A S S < S- 0 0 44 -3,-1.3 2,-0.5 -4,-0.4 -161,-0.2 -0.815 80.5-108.9-122.3 166.2 58.1 75.7 41.7 174 170 A V - 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0 0 2 -2,-0.4 3,-2.0 -182,-0.1 -182,-0.2 -0.930 4.9-156.0-112.4 113.0 48.6 61.7 31.1 185 181 A H G > S+ 0 0 110 -184,-1.4 3,-1.2 -2,-0.6 -1,-0.1 0.689 87.5 70.1 -61.9 -21.3 51.0 58.7 31.1 186 182 A S G 3 S+ 0 0 81 -185,-0.4 -1,-0.3 1,-0.2 -184,-0.1 0.632 88.1 70.0 -72.0 -8.7 54.1 60.7 31.8 187 183 A L G < S+ 0 0 6 -3,-2.0 175,-2.3 174,-0.1 176,-0.3 0.567 106.4 20.7 -86.4 -6.1 52.7 61.3 35.3 188 184 A Y E < -L 361 0A 35 -3,-1.2 2,-0.3 173,-0.3 173,-0.2 -0.891 62.7-136.9-149.2 177.6 53.1 57.7 36.6 189 185 A T E +L 360 0A 82 171,-1.8 171,-0.8 -2,-0.3 157,-0.1 -0.916 66.8 17.2-136.3 161.3 54.9 54.4 36.1 190 186 A G E S- 0 0 65 -2,-0.3 2,-0.2 169,-0.1 -2,-0.1 -0.362 103.2 -33.4 74.0-158.6 53.7 50.9 36.3 191 187 A S E - 0 0 83 183,-0.3 2,-0.4 -2,-0.1 169,-0.3 -0.662 50.6-120.3-102.8 155.5 49.9 50.1 36.0 192 188 A L E - 0 0 32 -2,-0.2 2,-0.4 167,-0.1 167,-0.2 -0.785 27.0-163.4 -90.5 130.6 46.8 51.9 37.1 193 189 A W E -L 358 0A 57 165,-2.4 165,-2.5 -2,-0.4 2,-0.4 -0.967 8.3-147.1-117.2 133.4 44.7 49.9 39.4 194 190 A Y E -L 357 0A 34 -2,-0.4 100,-0.5 163,-0.3 163,-0.2 -0.800 12.7-170.6-107.2 142.9 41.1 50.9 40.0 195 191 A T E -L 356 0A 0 161,-2.2 161,-2.6 -2,-0.4 98,-0.2 -0.943 36.0-100.9-121.8 145.8 38.9 50.6 43.1 196 192 A P E -L 355 0A 38 0, 0.0 2,-0.9 0, 0.0 10,-0.3 -0.361 22.2-124.1 -69.8 148.1 35.1 51.3 43.0 197 193 A I - 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