==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 18-APR-07 2PKY . COMPND 2 MOLECULE: HALOALKANE DEHALOGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: XANTHOBACTER AUTOTROPHICUS; . AUTHOR X.LIU,L.HANSON,P.LANGAN,R.E.VIOLA . 308 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12252.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 210 68.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 27 8.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 12 3.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 20 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 49 15.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 87 28.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 2.3 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 1 0 1 1 2 1 1 1 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 2 0 3 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 1 1 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 ANTIPARALLEL BRIDGES PER LADDER . 1 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 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 X I 0 0 99 0, 0.0 2,-0.5 0, 0.0 29,-0.0 0.000 360.0 360.0 360.0 96.5 13.1 18.3 43.7 2 3 X N + 0 0 100 88,-0.1 89,-2.3 2,-0.0 90,-0.5 -0.526 360.0 159.3 -66.3 115.3 10.4 19.4 41.2 3 4 X A E -A 90 0A 32 -2,-0.5 2,-0.3 87,-0.3 211,-0.1 -0.968 28.9-149.2-142.4 154.2 11.6 18.3 37.8 4 5 X I E -A 89 0A 46 85,-2.5 85,-2.7 -2,-0.3 2,-0.4 -0.863 12.5-134.9-123.2 162.5 10.3 17.6 34.3 5 6 X R - 0 0 113 -2,-0.3 83,-0.1 83,-0.2 81,-0.1 -0.962 21.0-121.0-123.2 127.3 11.4 15.2 31.5 6 7 X T - 0 0 6 -2,-0.4 203,-0.1 81,-0.3 201,-0.0 -0.481 40.2-108.4 -65.6 123.1 11.7 16.1 27.8 7 8 X P > - 0 0 69 0, 0.0 3,-1.8 0, 0.0 4,-0.3 -0.310 24.5-122.6 -54.3 138.1 9.4 13.8 25.8 8 9 X D G > S+ 0 0 103 1,-0.3 3,-1.8 2,-0.2 4,-0.1 0.776 104.8 69.2 -53.6 -33.4 11.4 11.3 23.8 9 10 X Q G > S+ 0 0 153 1,-0.3 3,-1.6 2,-0.2 4,-0.3 0.722 81.5 74.9 -65.3 -17.8 9.9 12.4 20.4 10 11 X R G < S+ 0 0 101 -3,-1.8 3,-0.3 1,-0.3 -1,-0.3 0.779 98.7 47.4 -59.5 -25.9 11.7 15.7 20.6 11 12 X F G X S+ 0 0 21 -3,-1.8 3,-1.0 -4,-0.3 -1,-0.3 0.316 82.3 100.3-100.4 8.3 14.9 13.8 19.7 12 13 X S T < S+ 0 0 91 -3,-1.6 -1,-0.2 1,-0.2 -2,-0.1 0.824 85.9 39.8 -63.7 -35.5 13.4 11.8 16.8 13 14 X N T 3 S+ 0 0 146 -4,-0.3 -1,-0.2 -3,-0.3 -2,-0.1 0.183 78.9 151.4-105.2 14.0 14.8 13.9 14.0 14 15 X L < - 0 0 38 -3,-1.0 2,-0.5 3,-0.1 3,-0.4 -0.120 41.0-132.1 -54.0 138.1 18.3 14.7 15.3 15 16 X D S S- 0 0 62 185,-0.4 -1,-0.1 1,-0.2 189,-0.1 -0.817 80.0 -8.8 -95.7 131.9 21.0 15.3 12.7 16 17 X Q S S+ 0 0 78 -2,-0.5 -1,-0.2 1,-0.1 -2,-0.0 0.834 96.8 115.7 50.0 45.3 24.3 13.4 13.2 17 18 X Y + 0 0 20 -3,-0.4 -1,-0.1 1,-0.1 -3,-0.1 -0.605 22.3 152.5-133.2 71.2 23.6 12.1 16.7 18 19 X P + 0 0 107 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 0.224 34.3 125.0 -82.0 16.4 23.5 8.3 16.0 19 20 X F - 0 0 18 1,-0.1 21,-0.1 21,-0.0 44,-0.0 -0.656 60.0-124.0 -91.4 129.2 24.5 7.7 19.7 20 21 X S - 0 0 77 -2,-0.4 19,-0.4 19,-0.1 2,-0.1 -0.358 27.3-108.6 -75.1 143.5 22.4 5.4 21.9 21 22 X P - 0 0 62 0, 0.0 2,-0.3 0, 0.0 17,-0.1 -0.417 31.0-178.3 -74.2 140.6 21.0 6.6 25.3 22 23 X N E -B 37 0B 49 15,-0.9 15,-2.5 -2,-0.1 2,-0.4 -0.980 11.0-157.2-131.1 148.8 22.2 5.4 28.7 23 24 X Y E -B 36 0B 63 -2,-0.3 2,-0.4 13,-0.2 13,-0.2 -0.957 10.2-153.5-132.5 144.1 20.7 6.5 32.0 24 25 X L E -B 35 0B 11 11,-2.5 11,-2.4 -2,-0.4 2,-0.3 -0.958 15.9-169.8-114.1 134.8 21.7 6.8 35.7 25 26 X D + 0 0 92 -2,-0.4 9,-0.1 9,-0.2 -2,-0.0 -0.801 59.0 17.0-117.3 159.9 19.2 6.7 38.6 26 27 X D + 0 0 119 7,-0.3 -1,-0.2 -2,-0.3 8,-0.1 0.825 66.8 177.1 47.4 47.3 19.5 7.4 42.3 27 28 X L > - 0 0 1 6,-0.4 3,-2.4 3,-0.4 -1,-0.2 -0.613 46.4 -91.3 -68.6 140.3 22.7 9.3 42.3 28 29 X P T 3 S+ 0 0 97 0, 0.0 79,-0.1 0, 0.0 -1,-0.1 -0.366 114.1 15.0 -61.8 123.5 23.4 10.4 45.9 29 30 X G T 3 S+ 0 0 67 -2,-0.2 75,-0.1 78,-0.0 74,-0.0 0.379 112.0 84.2 94.6 -1.7 21.9 13.8 46.5 30 31 X Y X + 0 0 10 -3,-2.4 3,-1.7 3,-0.1 -3,-0.4 -0.318 60.4 179.9-128.6 52.8 19.7 13.6 43.3 31 32 X P T 3 + 0 0 87 0, 0.0 3,-0.1 0, 0.0 -6,-0.0 -0.257 69.9 8.2 -60.9 133.8 16.6 11.7 44.4 32 33 X G T 3 S+ 0 0 76 1,-0.2 2,-0.4 -30,-0.0 -29,-0.1 0.297 100.3 119.5 84.8 -7.6 14.0 11.2 41.6 33 34 X L < - 0 0 4 -3,-1.7 2,-0.5 -6,-0.2 -6,-0.4 -0.784 48.0-156.2-100.3 131.9 16.3 12.5 38.8 34 35 X R - 0 0 44 -2,-0.4 54,-2.7 -9,-0.1 2,-0.4 -0.897 9.6-155.0-104.3 128.8 17.4 10.5 35.8 35 36 X A E -B 24 0B 0 -11,-2.4 -11,-2.5 -2,-0.5 2,-0.4 -0.848 4.4-145.5-105.4 139.3 20.6 11.5 34.0 36 37 X H E +B 23 0B 0 -2,-0.4 44,-2.6 44,-0.4 2,-0.3 -0.814 23.7 168.1 -97.8 140.4 21.4 10.7 30.4 37 38 X Y E -BC 22 79B 24 -15,-2.5 -15,-0.9 -2,-0.4 2,-0.3 -0.990 30.8-126.4-146.5 149.2 24.9 10.0 29.2 38 39 X L E - C 0 78B 1 40,-2.3 40,-1.8 -2,-0.3 2,-0.3 -0.716 19.1-171.5 -87.1 147.3 26.6 8.6 26.1 39 40 X D E + C 0 77B 32 -19,-0.4 2,-0.2 -2,-0.3 38,-0.2 -0.853 21.1 163.0-143.9 97.6 28.9 5.7 26.4 40 41 X E E + C 0 76B 54 36,-2.6 36,-2.3 -2,-0.3 -21,-0.0 -0.700 31.1 29.8-120.2 167.2 30.8 4.9 23.2 41 42 X G S S- 0 0 31 34,-0.2 2,-0.3 -2,-0.2 34,-0.2 -0.176 109.7 -12.8 75.7-176.1 33.8 3.0 22.0 42 43 X N > - 0 0 89 32,-0.4 3,-1.9 28,-0.4 -2,-0.1 -0.394 58.6-153.2 -61.6 114.1 35.3 -0.1 23.6 43 44 X S T 3 S+ 0 0 71 -2,-0.3 -1,-0.2 1,-0.3 32,-0.1 0.746 96.7 49.3 -62.3 -24.0 33.5 -0.4 27.0 44 45 X D T 3 S+ 0 0 144 30,-0.1 -1,-0.3 0, 0.0 -2,-0.1 0.275 85.1 134.1 -97.7 9.6 36.6 -2.4 28.3 45 46 X A < - 0 0 18 -3,-1.9 29,-0.1 1,-0.1 28,-0.0 -0.091 58.9-133.1 -57.6 156.8 39.1 0.2 27.0 46 47 X E S S+ 0 0 139 27,-0.3 2,-0.3 1,-0.0 -1,-0.1 0.886 88.6 54.9 -79.7 -39.2 41.9 1.4 29.2 47 48 X D - 0 0 33 26,-0.2 28,-2.6 70,-0.0 2,-0.4 -0.730 66.6-163.2 -96.5 142.0 41.4 5.1 28.5 48 49 X V E -de 75 117B 7 68,-1.9 70,-3.0 -2,-0.3 2,-0.7 -0.996 9.4-150.6-124.9 127.5 38.1 7.0 29.0 49 50 X F E -de 76 118B 2 26,-2.8 28,-2.8 -2,-0.4 2,-0.8 -0.877 11.9-160.3 -92.6 113.5 37.4 10.5 27.4 50 51 X L E -de 77 119B 1 68,-2.6 70,-3.0 -2,-0.7 2,-0.6 -0.872 8.4-164.7-100.0 107.3 35.0 12.3 29.7 51 52 X C E - e 0 120B 1 26,-2.7 2,-0.5 -2,-0.8 70,-0.2 -0.856 3.2-167.8-103.4 114.6 33.4 15.0 27.6 52 53 X L E - e 0 121B 1 68,-2.6 70,-0.6 -2,-0.6 73,-0.2 -0.892 5.7-154.1-110.3 121.8 31.6 17.8 29.6 53 54 X H - 0 0 1 26,-0.6 2,-0.1 -2,-0.5 6,-0.1 -0.294 8.8-160.3 -84.6 173.8 29.4 20.3 27.8 54 55 X G > + 0 0 0 70,-0.2 3,-2.0 4,-0.2 69,-0.1 -0.333 40.3 6.1-130.0-149.1 28.5 23.8 28.9 55 56 X E T 3 S- 0 0 0 1,-0.3 -1,-0.1 -2,-0.1 3,-0.1 -0.615 120.8 -11.4 -88.3 141.0 25.9 26.5 28.4 56 57 X P T 3 S+ 0 0 0 0, 0.0 -1,-0.3 0, 0.0 134,-0.1 -0.370 117.0 79.6-104.1 59.6 23.3 26.1 26.7 57 58 X T < - 0 0 1 -3,-2.0 28,-0.3 27,-0.1 2,-0.3 -0.050 51.7-151.9-110.9-158.6 24.3 22.8 25.1 58 59 X W > - 0 0 1 26,-0.1 3,-2.9 -3,-0.1 4,-0.2 -0.919 55.2 -58.2-162.8-171.3 24.4 19.1 25.7 59 60 X S G > S+ 0 0 1 1,-0.3 3,-2.4 -2,-0.3 4,-0.1 0.744 119.3 79.4 -55.1 -22.5 26.4 16.0 24.7 60 61 X Y G > S+ 0 0 0 1,-0.3 3,-1.9 2,-0.2 -1,-0.3 0.806 79.3 71.2 -48.7 -31.7 25.3 16.8 21.1 61 62 X L G < S+ 0 0 1 -3,-2.9 3,-0.3 1,-0.3 -1,-0.3 0.731 97.5 48.5 -60.0 -22.8 28.1 19.3 21.2 62 63 X Y G X> S+ 0 0 0 -3,-2.4 4,-2.8 -4,-0.2 3,-1.1 0.287 74.2 113.3-102.8 7.7 30.6 16.5 21.1 63 64 X R T <4 S+ 0 0 7 -3,-1.9 -1,-0.2 1,-0.3 -2,-0.1 0.765 81.9 44.4 -52.0 -31.0 29.1 14.6 18.2 64 65 X K T 34 S+ 0 0 59 -3,-0.3 4,-0.4 -4,-0.2 -1,-0.3 0.679 116.7 45.5 -87.7 -21.3 32.1 15.2 16.0 65 66 X M T <> S+ 0 0 1 -3,-1.1 4,-2.4 2,-0.1 3,-0.5 0.838 99.1 67.6 -90.2 -40.2 34.7 14.4 18.6 66 67 X I H X S+ 0 0 1 -4,-2.8 4,-3.0 1,-0.2 5,-0.2 0.893 98.3 50.2 -50.2 -49.4 33.3 11.2 20.0 67 68 X P H > S+ 0 0 59 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.864 110.9 51.0 -62.3 -32.6 33.8 9.1 16.9 68 69 X V H > S+ 0 0 9 -3,-0.5 4,-1.0 -4,-0.4 -2,-0.2 0.952 113.6 43.2 -65.3 -51.1 37.5 10.3 16.8 69 70 X F H ><>S+ 0 0 0 -4,-2.4 5,-1.4 1,-0.2 3,-0.6 0.917 115.1 50.7 -61.3 -43.8 38.1 9.4 20.4 70 71 X A H ><5S+ 0 0 24 -4,-3.0 3,-1.9 -5,-0.2 -28,-0.4 0.904 106.6 54.2 -58.8 -43.9 36.2 6.0 19.9 71 72 X E H 3<5S+ 0 0 176 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.718 97.2 65.0 -69.1 -19.6 38.2 5.1 16.8 72 73 X S T <<5S- 0 0 64 -4,-1.0 -1,-0.3 -3,-0.6 -2,-0.2 0.564 124.7-102.4 -76.2 -9.0 41.5 5.5 18.8 73 74 X G T < 5S+ 0 0 44 -3,-1.9 -27,-0.3 1,-0.3 -26,-0.2 0.575 81.6 125.5 98.7 12.8 40.3 2.6 20.9 74 75 X A < - 0 0 4 -5,-1.4 -32,-0.4 -29,-0.1 -1,-0.3 -0.598 61.8-115.6 -98.9 161.8 39.2 4.6 24.0 75 76 X R E - d 0 48B 39 -28,-2.6 -26,-2.8 -34,-0.2 2,-0.4 -0.685 29.4-153.5 -87.9 150.1 35.8 4.6 25.8 76 77 X V E -Cd 40 49B 1 -36,-2.3 -36,-2.6 -2,-0.3 2,-0.4 -0.998 10.6-171.5-132.1 126.7 34.0 8.0 25.6 77 78 X I E +Cd 39 50B 0 -28,-2.8 -26,-2.7 -2,-0.4 -38,-0.2 -0.984 6.1 176.0-119.1 128.5 31.5 9.2 28.2 78 79 X A E -C 38 0B 0 -40,-1.8 -40,-2.3 -2,-0.4 2,-0.2 -0.860 10.8-168.2-137.3 96.5 29.5 12.3 27.6 79 80 X P E -C 37 0B 5 0, 0.0 -26,-0.6 0, 0.0 2,-0.5 -0.574 17.5-133.9 -84.1 148.7 26.9 13.2 30.2 80 81 X D - 0 0 0 -44,-2.6 -44,-0.4 -2,-0.2 3,-0.1 -0.907 28.6-121.3 -95.4 128.7 24.1 15.8 29.9 81 82 X F > - 0 0 3 -2,-0.5 3,-2.1 1,-0.1 6,-0.3 -0.249 38.9 -89.3 -59.4 149.3 23.9 18.0 33.0 82 83 X F T 3 S+ 0 0 0 1,-0.3 7,-0.2 19,-0.1 -1,-0.1 -0.495 123.0 38.1 -57.5 135.9 20.5 18.0 34.8 83 84 X G T 3 S+ 0 0 0 5,-2.4 135,-0.3 1,-0.3 2,-0.3 0.270 113.1 74.6 98.5 -6.5 18.6 20.8 33.0 84 85 X F S X S- 0 0 0 -3,-2.1 3,-2.1 4,-0.4 -1,-0.3 -0.896 88.8 -14.2-138.8 161.6 20.0 19.8 29.6 85 86 X G T 3 S- 0 0 0 -28,-0.3 -79,-0.2 -2,-0.3 -27,-0.1 -0.199 121.1 -24.2 53.1-129.4 19.9 17.3 26.8 86 87 X K T 3 S+ 0 0 30 -50,-0.1 -1,-0.3 -81,-0.1 2,-0.1 0.299 110.4 108.4 -99.9 6.2 18.1 14.1 27.7 87 88 X S S < S- 0 0 1 -3,-2.1 -81,-0.3 -6,-0.3 -52,-0.2 -0.456 82.9 -89.2 -77.6 157.4 18.7 14.5 31.4 88 89 X D - 0 0 8 -54,-2.7 -5,-2.4 -2,-0.1 -4,-0.4 -0.197 42.0-136.1 -61.4 159.4 15.8 15.4 33.7 89 90 X K E -A 4 0A 1 -85,-2.7 -85,-2.5 -7,-0.2 127,-0.1 -0.866 0.5-141.3-133.9 96.3 15.2 19.1 34.3 90 91 X P E -A 3 0A 0 0, 0.0 127,-0.3 0, 0.0 -87,-0.3 -0.286 14.6-146.1 -47.4 138.2 14.5 20.8 37.6 91 92 X V S S+ 0 0 33 -89,-2.3 2,-0.5 125,-0.1 -88,-0.1 0.653 74.3 76.0 -87.8 -18.0 11.9 23.5 37.0 92 93 X D > - 0 0 82 -90,-0.5 3,-1.8 1,-0.1 4,-0.4 -0.851 68.2-148.1-102.3 126.0 13.1 26.1 39.7 93 94 X E G > S+ 0 0 45 -2,-0.5 3,-1.7 1,-0.3 -1,-0.1 0.828 96.2 67.5 -57.9 -31.3 16.2 28.1 38.9 94 95 X E G 3 S+ 0 0 159 1,-0.3 -1,-0.3 -3,-0.1 -3,-0.0 0.699 89.9 63.5 -66.1 -19.8 17.0 28.2 42.6 95 96 X D G < S+ 0 0 52 -3,-1.8 2,-0.6 2,-0.0 -1,-0.3 0.696 86.7 84.7 -75.7 -18.9 17.7 24.5 42.5 96 97 X Y < + 0 0 0 -3,-1.7 2,-0.3 -4,-0.4 3,-0.1 -0.777 57.8 147.8 -89.8 120.9 20.6 25.0 40.1 97 98 X T > - 0 0 43 -2,-0.6 4,-2.3 1,-0.1 5,-0.2 -0.933 61.4-100.5-144.0 166.3 23.9 25.8 41.8 98 99 X F H > S+ 0 0 11 -2,-0.3 4,-2.8 1,-0.2 5,-0.2 0.940 125.1 44.8 -51.5 -50.1 27.6 25.3 41.4 99 100 X E H > S+ 0 0 85 1,-0.2 4,-2.9 2,-0.2 5,-0.4 0.877 106.8 59.7 -65.6 -40.0 27.5 22.5 43.9 100 101 X F H > S+ 0 0 23 1,-0.2 4,-1.1 2,-0.2 -1,-0.2 0.940 114.3 36.3 -52.1 -49.6 24.4 21.0 42.4 101 102 X H H X S+ 0 0 1 -4,-2.3 4,-1.6 2,-0.2 -2,-0.2 0.904 118.6 49.7 -74.5 -39.8 26.3 20.5 39.1 102 103 X R H X S+ 0 0 28 -4,-2.8 4,-2.3 -5,-0.2 3,-0.2 0.945 109.8 48.8 -65.0 -50.6 29.7 19.6 40.6 103 104 X N H X S+ 0 0 66 -4,-2.9 4,-2.7 1,-0.2 -1,-0.2 0.826 107.2 58.4 -62.8 -29.7 28.5 17.0 43.0 104 105 X F H X S+ 0 0 0 -4,-1.1 4,-2.4 -5,-0.4 -1,-0.2 0.931 107.2 46.8 -60.7 -46.3 26.5 15.4 40.1 105 106 X L H X S+ 0 0 2 -4,-1.6 4,-2.5 -3,-0.2 -2,-0.2 0.931 112.4 49.4 -63.9 -45.2 29.7 15.0 38.1 106 107 X L H X S+ 0 0 40 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.941 111.7 49.3 -59.9 -44.8 31.5 13.5 41.1 107 108 X A H X S+ 0 0 15 -4,-2.7 4,-2.7 1,-0.2 -1,-0.2 0.880 111.1 49.8 -62.3 -38.7 28.6 11.1 41.7 108 109 X L H X S+ 0 0 0 -4,-2.4 4,-2.2 2,-0.2 -1,-0.2 0.896 110.1 50.0 -67.1 -42.9 28.6 10.0 38.1 109 110 X I H X>S+ 0 0 7 -4,-2.5 5,-2.1 2,-0.2 4,-0.8 0.944 115.0 44.1 -60.2 -47.5 32.4 9.4 38.1 110 111 X E H <5S+ 0 0 136 -4,-2.4 3,-0.3 3,-0.2 -2,-0.2 0.915 112.6 51.5 -63.7 -44.5 32.1 7.3 41.2 111 112 X R H <5S+ 0 0 109 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.886 118.2 36.6 -62.5 -40.4 29.1 5.4 40.0 112 113 X L H <5S- 0 0 33 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.532 105.2-133.8 -87.7 -7.4 30.7 4.4 36.7 113 114 X D T <5 - 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0 0 13 -3,-2.1 2,-0.1 -7,-0.3 -3,-0.0 -0.301 63.9-137.9 -63.4 140.0 25.8 25.4 12.3 198 199 X T > - 0 0 75 1,-0.1 4,-2.5 0, 0.0 5,-0.2 -0.411 32.2-103.3 -79.8 171.8 23.3 24.4 9.7 199 200 X E H > S+ 0 0 104 2,-0.2 4,-2.5 1,-0.2 5,-0.1 0.879 122.3 56.3 -66.8 -36.3 19.6 24.7 10.7 200 201 X A H > S+ 0 0 50 2,-0.2 4,-0.8 1,-0.2 -185,-0.4 0.917 111.8 42.2 -58.4 -44.6 19.4 20.9 11.3 201 202 X E H >4 S+ 0 0 14 1,-0.2 3,-0.9 2,-0.2 4,-0.5 0.924 113.1 51.8 -69.1 -45.7 22.3 21.1 13.8 202 203 X A H >X S+ 0 0 0 -4,-2.5 3,-1.7 1,-0.3 4,-0.6 0.884 102.9 60.6 -58.8 -39.9 21.0 24.2 15.4 203 204 X S H >X S+ 0 0 55 -4,-2.5 4,-1.6 1,-0.3 3,-1.0 0.824 92.8 66.3 -57.3 -30.9 17.6 22.6 15.8 204 205 X A H << S+ 0 0 2 -3,-0.9 -1,-0.3 -4,-0.8 -2,-0.2 0.721 96.2 55.9 -63.9 -23.9 19.2 19.9 18.0 205 206 X Y H <4 S+ 0 0 0 -3,-1.7 -1,-0.3 -4,-0.5 -2,-0.2 0.692 109.5 45.2 -82.6 -21.1 20.0 22.6 20.6 206 207 X A H X< S+ 0 0 17 -3,-1.0 3,-2.4 -4,-0.6 -2,-0.2 0.685 92.6 86.5 -85.5 -24.9 16.3 23.5 20.8 207 208 X A T 3< S+ 0 0 6 -4,-1.6 -2,-0.1 1,-0.3 -1,-0.1 0.822 82.9 54.5 -46.9 -43.8 15.2 19.8 20.9 208 209 X P T 3 S+ 0 0 0 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.621 103.5 63.2 -67.1 -8.0 15.6 19.4 24.7 209 210 X F < + 0 0 10 -3,-2.4 -23,-0.1 1,-0.2 6,-0.1 -0.722 48.0 172.3-129.1 80.2 13.3 22.4 25.4 210 211 X P S S- 0 0 47 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 0.849 78.4 -16.4 -52.1 -37.0 9.6 22.2 24.3 211 212 X D S > S- 0 0 82 -28,-0.0 3,-2.1 -26,-0.0 4,-0.2 -0.935 84.8 -74.9-159.5-179.6 8.9 25.4 26.1 212 213 X T G > S+ 0 0 26 1,-0.3 3,-1.7 -2,-0.3 4,-0.1 0.695 115.6 71.2 -61.0 -22.9 10.2 27.9 28.8 213 214 X S G 3 S+ 0 0 57 1,-0.3 3,-0.4 2,-0.1 -1,-0.3 0.726 97.2 52.5 -68.2 -19.1 9.3 25.6 31.7 214 215 X Y G < S+ 0 0 35 -3,-2.1 3,-0.3 1,-0.2 -1,-0.3 0.404 97.0 71.8 -90.7 -0.3 12.2 23.2 30.6 215 216 X Q <> + 0 0 7 -3,-1.7 4,-2.7 1,-0.2 5,-0.2 0.200 52.8 109.3-111.1 15.9 14.8 26.0 30.6 216 217 X A H > S+ 0 0 0 -3,-0.4 4,-1.8 -126,-0.2 -1,-0.2 0.883 85.3 49.3 -60.2 -40.0 15.4 26.9 34.3 217 218 X G H > S+ 0 0 0 -127,-0.3 4,-1.5 -3,-0.3 -1,-0.2 0.895 110.1 51.6 -64.1 -40.7 18.9 25.3 34.0 218 219 X V H 4 S+ 0 0 0 -135,-0.3 -2,-0.2 1,-0.2 -1,-0.2 0.906 111.4 46.6 -62.9 -44.0 19.6 27.3 30.9 219 220 X R H X S+ 0 0 58 -4,-2.7 4,-0.6 1,-0.2 -1,-0.2 0.847 110.3 54.1 -66.7 -34.7 18.6 30.6 32.5 220 221 X K H X S+ 0 0 30 -4,-1.8 4,-1.8 -5,-0.2 3,-0.4 0.839 90.9 71.6 -73.9 -34.7 20.6 30.0 35.7 221 222 X F H >X S+ 0 0 0 -4,-1.5 4,-1.0 1,-0.2 3,-0.5 0.912 100.6 42.5 -52.7 -55.7 24.1 29.3 34.2 222 223 X P H 3> S+ 0 0 0 0, 0.0 4,-1.8 0, 0.0 -1,-0.2 0.812 110.2 58.2 -63.3 -28.2 24.9 32.9 33.0 223 224 X K H 3X S+ 0 0 69 -4,-0.6 4,-2.3 -3,-0.4 -2,-0.2 0.867 104.1 53.2 -67.6 -31.6 23.6 34.3 36.3 224 225 X M H << S+ 0 0 16 -4,-1.8 -1,-0.2 -3,-0.5 -3,-0.1 0.713 106.7 51.4 -75.4 -24.0 26.1 32.1 38.1 225 226 X V H < S+ 0 0 5 -4,-1.0 3,-0.2 -3,-0.2 -1,-0.2 0.872 115.1 42.6 -72.6 -40.0 28.9 33.5 36.0 226 227 X A H < S+ 0 0 35 -4,-1.8 2,-0.5 1,-0.3 -2,-0.2 0.851 126.2 31.9 -74.6 -37.5 27.8 37.1 36.8 227 228 X Q S < S- 0 0 155 -4,-2.3 2,-0.6 -5,-0.1 -1,-0.3 -0.915 78.3-162.4-127.5 99.6 27.2 36.3 40.5 228 229 X R - 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