==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 25-MAR-96 1YKF . COMPND 2 MOLECULE: NADP-DEPENDENT ALCOHOL DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOANAEROBACTER BROCKII; . AUTHOR Y.KORKHIN,F.FROLOW . 1408 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 47400.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1039 73.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 141 10.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 177 12.6 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 . 4 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 8 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 5 0.4 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 . 112 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 172 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 296 21.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 44 3.1 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 8 4 0 0 8 4 8 4 4 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 3 13 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 PARALLEL BRIDGES PER LADDER . 10 12 4 4 2 4 3 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 . 2 0 4 0 0 4 0 0 0 0 2 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 1 A M 0 0 30 0, 0.0 16,-3.0 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 140.9 58.5 9.4 44.2 2 2 A K E +A 16 0A 68 14,-0.2 120,-2.0 12,-0.0 2,-0.3 -0.778 360.0 160.8-104.8 149.8 59.1 6.0 42.7 3 3 A G E -AB 15 121A 0 12,-1.4 12,-2.6 -2,-0.3 2,-0.5 -0.977 41.8-110.3-165.9 151.5 59.0 5.1 39.1 4 4 A F E +A 14 0A 2 116,-2.7 53,-1.9 -2,-0.3 2,-0.3 -0.778 53.4 165.7 -86.5 124.9 60.2 2.5 36.5 5 5 A A E -AC 13 56A 0 8,-2.7 8,-2.3 -2,-0.5 2,-0.7 -0.834 44.6-102.8-139.9 173.4 62.8 4.1 34.2 6 6 A M E -AC 12 55A 3 49,-2.5 49,-1.7 -2,-0.3 48,-1.1 -0.887 26.7-174.3 -98.1 114.3 65.5 3.8 31.6 7 7 A L E - 0 0 59 4,-1.7 2,-0.3 -2,-0.7 47,-0.2 0.906 68.6 -35.5 -74.5 -44.2 68.9 4.1 33.3 8 8 A S E > S-A 11 0A 29 3,-1.5 3,-2.3 45,-0.2 -1,-0.4 -0.929 92.3 -52.1-168.3 167.5 70.9 4.0 30.1 9 9 A I T 3 S+ 0 0 71 -2,-0.3 36,-0.2 1,-0.3 35,-0.1 -0.309 129.4 11.4 -55.8 126.2 70.5 2.2 26.7 10 10 A G T 3 S+ 0 0 38 34,-2.1 2,-0.5 1,-0.1 -1,-0.3 0.148 113.1 90.7 92.1 -19.4 70.2 -1.5 27.5 11 11 A K E < +A 8 0A 148 -3,-2.3 -4,-1.7 33,-0.2 -3,-1.5 -0.947 48.1 175.2-118.7 127.0 69.6 -1.0 31.2 12 12 A V E +A 6 0A 39 -2,-0.5 2,-0.3 -6,-0.2 -6,-0.2 -0.821 13.6 136.0-121.5 159.7 66.2 -0.6 32.9 13 13 A G E -A 5 0A 12 -8,-2.3 -8,-2.7 -2,-0.3 2,-0.3 -0.960 51.3 -72.2 173.6 170.1 65.3 -0.3 36.6 14 14 A W E -A 4 0A 70 -2,-0.3 2,-0.2 -10,-0.2 -10,-0.2 -0.639 49.6-177.5 -83.3 139.9 63.4 1.4 39.4 15 15 A I E -A 3 0A 21 -12,-2.6 -12,-1.4 -2,-0.3 2,-0.4 -0.746 24.9-121.6-129.7 179.0 64.5 4.9 40.5 16 16 A E E +A 2 0A 145 -2,-0.2 2,-0.3 -14,-0.2 -14,-0.2 -0.993 37.6 158.8-127.0 126.0 63.7 7.6 43.0 17 17 A K - 0 0 67 -16,-3.0 2,-0.3 -2,-0.4 -2,-0.0 -0.889 41.2 -89.3-139.9 172.2 62.7 11.1 41.9 18 18 A E - 0 0 180 -2,-0.3 -2,-0.0 1,-0.1 0, 0.0 -0.619 45.6-105.1 -86.9 143.5 60.9 14.2 43.1 19 19 A K - 0 0 103 -2,-0.3 -1,-0.1 1,-0.1 2,-0.1 -0.482 42.0-120.7 -66.6 129.0 57.2 14.7 42.6 20 20 A P - 0 0 38 0, 0.0 -1,-0.1 0, 0.0 104,-0.1 -0.372 19.2-138.8 -72.9 154.5 56.6 17.2 39.8 21 21 A A - 0 0 78 -2,-0.1 2,-0.2 104,-0.0 6,-0.1 -0.857 17.7-118.9-113.3 146.7 54.6 20.4 40.3 22 22 A P - 0 0 31 0, 0.0 46,-0.1 0, 0.0 6,-0.1 -0.572 16.0-136.1 -87.4 149.8 52.1 21.9 37.8 23 23 A G > - 0 0 21 -2,-0.2 3,-1.4 46,-0.1 46,-0.2 -0.372 47.6 -81.6 -86.4 179.6 52.3 25.3 36.1 24 24 A P T 3 S+ 0 0 63 0, 0.0 47,-2.5 0, 0.0 48,-0.8 0.758 133.7 33.3 -56.7 -25.0 49.2 27.5 35.9 25 25 A F T 3 S+ 0 0 49 46,-0.2 104,-2.2 45,-0.1 105,-0.4 0.376 108.2 86.3-111.0 2.4 47.9 25.5 32.9 26 26 A D < - 0 0 34 -3,-1.4 43,-2.4 102,-0.2 2,-0.3 -0.363 56.3-152.5 -99.5 178.4 49.2 22.1 33.8 27 27 A A E -DE 68 126B 0 99,-2.2 99,-2.7 41,-0.2 2,-0.5 -0.982 11.9-135.7-150.0 152.2 48.0 19.2 36.0 28 28 A I E -DE 67 125B 0 39,-2.8 38,-2.8 -2,-0.3 39,-1.2 -0.966 27.6-172.6-112.5 127.3 49.5 16.3 37.9 29 29 A V E -DE 65 124B 0 95,-2.3 95,-2.2 -2,-0.5 36,-0.2 -0.906 16.5-145.4-123.8 147.9 47.9 12.9 37.5 30 30 A R E -D 64 0B 80 34,-1.9 34,-1.4 -2,-0.3 2,-0.2 -0.923 32.7-106.9-111.4 137.7 48.3 9.5 39.2 31 31 A P E +D 63 0B 5 0, 0.0 32,-0.3 0, 0.0 3,-0.1 -0.451 33.1 174.4 -66.6 130.5 47.9 6.2 37.2 32 32 A L E S+ 0 0 4 30,-3.2 319,-2.2 1,-0.5 320,-1.2 0.679 80.9 0.3-102.6 -29.3 44.8 4.1 37.7 33 33 A A E S-DF 62 350B 0 29,-1.6 29,-1.9 317,-0.3 -1,-0.5 -0.943 72.3-177.5-160.3 134.6 45.8 1.7 34.9 34 34 A V E -DF 61 349B 1 315,-2.5 315,-2.8 -2,-0.3 27,-0.2 -0.853 7.2-159.6-132.2 169.9 48.8 1.6 32.5 35 35 A A - 0 0 0 25,-1.4 24,-0.5 -2,-0.3 25,-0.4 -0.987 14.5-129.5-155.8 138.4 50.2 -0.4 29.6 36 36 A P - 0 0 1 0, 0.0 2,-0.3 0, 0.0 298,-0.0 -0.329 23.8-162.7 -79.3 170.8 53.6 -1.0 27.9 37 37 A C >> - 0 0 8 -2,-0.1 4,-0.8 309,-0.1 3,-0.7 -0.984 35.0-108.1-153.5 158.6 54.2 -0.7 24.1 38 38 A T H 3> S+ 0 0 67 -2,-0.3 4,-1.9 1,-0.2 5,-0.1 0.732 108.9 73.3 -61.8 -23.6 56.8 -1.8 21.6 39 39 A S H 3> S+ 0 0 26 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.929 94.6 49.0 -56.7 -50.1 58.0 1.9 21.3 40 40 A D H <> S+ 0 0 1 -3,-0.7 4,-2.8 1,-0.2 5,-0.3 0.816 107.6 55.8 -61.8 -32.5 59.8 1.8 24.7 41 41 A I H X>S+ 0 0 15 -4,-0.8 4,-2.1 2,-0.2 5,-0.9 0.938 107.5 48.8 -66.0 -44.6 61.5 -1.4 23.8 42 42 A H H X5S+ 0 0 51 -4,-1.9 6,-1.5 1,-0.2 4,-0.8 0.903 115.7 43.9 -60.4 -44.5 63.0 0.1 20.6 43 43 A T H X5S+ 0 0 9 -4,-2.0 4,-0.5 4,-0.2 6,-0.2 0.920 118.4 41.7 -69.6 -44.0 64.2 3.2 22.6 44 44 A V H <5S+ 0 0 0 -4,-2.8 -34,-2.1 -5,-0.2 -33,-0.2 0.978 129.2 22.0 -69.4 -58.5 65.6 1.3 25.6 45 45 A F H <5S+ 0 0 63 -4,-2.1 -3,-0.2 -5,-0.3 -2,-0.1 0.853 133.0 35.9 -81.6 -38.6 67.4 -1.7 23.9 46 46 A E H < - 0 0 9 -43,-2.4 3,-0.9 -2,-0.3 -46,-0.1 -0.293 43.1 -97.3 -74.7 169.4 47.4 24.8 38.1 70 70 A S T 3 S+ 0 0 105 1,-0.2 -45,-0.1 -2,-0.0 -1,-0.1 0.695 120.9 48.1 -61.3 -23.1 45.6 28.1 38.9 71 71 A E T 3 S+ 0 0 101 -47,-2.5 2,-0.6 -48,-0.1 -1,-0.2 0.626 76.9 113.3 -95.1 -15.4 44.3 28.5 35.4 72 72 A V < + 0 0 16 -3,-0.9 -47,-0.1 -48,-0.8 -4,-0.1 -0.443 35.0 169.3 -63.1 108.4 42.9 25.0 34.7 73 73 A K + 0 0 125 -2,-0.6 -1,-0.2 1,-0.1 3,-0.1 0.402 65.8 48.8-104.6 2.8 39.1 25.6 34.5 74 74 A D S S+ 0 0 68 1,-0.2 2,-0.4 2,-0.0 -1,-0.1 0.566 103.9 54.8-116.2 -12.8 37.8 22.3 33.2 75 75 A F - 0 0 2 4,-0.0 -1,-0.2 60,-0.0 55,-0.1 -0.984 56.9-175.6-130.3 134.6 39.4 19.7 35.5 76 76 A K > - 0 0 138 -2,-0.4 3,-1.5 -3,-0.1 -11,-0.3 -0.775 43.0 -79.6-119.4 162.8 39.4 19.4 39.3 77 77 A P T 3 S+ 0 0 81 0, 0.0 -11,-0.2 0, 0.0 3,-0.1 -0.370 115.8 34.2 -63.1 141.9 41.2 17.0 41.6 78 78 A G T 3 S+ 0 0 40 -13,-3.2 -12,-0.1 1,-0.4 -11,-0.0 -0.025 84.3 129.4 103.2 -29.5 39.4 13.6 41.8 79 79 A D < - 0 0 38 -3,-1.5 -14,-2.5 -14,-0.1 2,-0.5 -0.322 56.8-131.1 -62.6 137.6 38.2 13.6 38.2 80 80 A R E +G 64 0B 104 -16,-0.2 56,-2.1 56,-0.2 2,-0.3 -0.800 35.7 176.7 -91.8 129.1 39.0 10.5 36.2 81 81 A V E -GH 63 135B 0 -18,-3.2 -18,-2.0 -2,-0.5 2,-0.5 -0.902 34.0-125.2-135.3 162.3 40.6 11.2 32.8 82 82 A V E -GH 62 134B 0 52,-2.5 52,-1.1 -2,-0.3 -20,-0.2 -0.919 28.1-149.7-104.9 125.2 42.0 9.6 29.7 83 83 A V E -G 61 0B 2 -22,-1.6 -22,-0.7 -2,-0.5 50,-0.1 -0.881 9.5-136.7-103.3 117.7 45.5 10.9 28.9 84 84 A P - 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0 0 10 -5,-2.7 -1,-0.3 1,-0.2 -17,-0.2 -0.406 19.8-175.2 -62.6 126.2 62.0 32.0 -9.0 566 213 B T S S+ 0 0 44 -19,-2.5 2,-0.3 1,-0.3 -18,-0.2 0.653 71.4 27.5 -94.7 -20.4 63.1 34.3 -6.2 567 214 B D E -s 548 0D 35 -20,-1.6 -18,-2.8 2,-0.0 2,-0.5 -0.998 67.4-152.4-143.8 140.9 66.2 32.4 -5.2 568 215 B I E -s 549 0D 52 -2,-0.3 2,-0.5 -20,-0.2 -18,-0.2 -0.962 7.4-164.8-119.0 126.7 68.6 30.2 -7.3 569 216 B V E -s 550 0D 1 -20,-3.1 -18,-2.1 -2,-0.5 2,-0.5 -0.951 6.0-158.3-113.2 125.9 70.6 27.4 -5.7 570 217 B N > - 0 0 37 -2,-0.5 2,-1.8 -20,-0.2 3,-1.6 -0.911 17.5-135.2-110.0 121.4 73.5 25.9 -7.7 571 218 B Y T 3 S+ 0 0 134 -2,-0.5 -2,-0.0 -20,-0.5 -21,-0.0 -0.553 96.6 61.2 -74.0 84.8 74.8 22.4 -6.9 572 219 B K T 3 S+ 0 0 162 -2,-1.8 -1,-0.2 2,-0.5 -20,-0.0 0.038 86.7 67.2-173.3 -38.3 78.5 23.4 -7.0 573 220 B D S < S- 0 0 104 -3,-1.6 -2,-0.1 1,-0.3 -4,-0.0 0.464 125.1 -64.3 -75.1 -2.3 78.7 26.0 -4.2 574 221 B G S S- 0 0 27 -4,-0.3 -2,-0.5 4,-0.0 -1,-0.3 -0.862 83.0 -25.4 144.3-177.3 77.9 23.0 -1.9 575 222 B P > - 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0 0 103 -2,-0.2 3,-1.8 23,-0.1 4,-0.3 -0.228 62.4 -84.9 -86.0-177.0 69.1 11.0 -9.9 599 246 B A T > S+ 0 0 22 1,-0.3 3,-1.6 2,-0.2 4,-0.4 0.845 125.2 64.0 -58.9 -35.3 67.5 8.6 -7.4 600 247 B D T 3> S+ 0 0 97 1,-0.3 4,-1.5 2,-0.2 3,-0.3 0.593 80.0 80.6 -67.0 -10.9 69.3 10.3 -4.5 601 248 B I H <> S+ 0 0 13 -3,-1.8 4,-2.2 1,-0.2 -1,-0.3 0.763 83.6 65.2 -67.4 -21.4 67.3 13.5 -5.2 602 249 B M H <> S+ 0 0 2 -3,-1.6 4,-2.1 -4,-0.3 -1,-0.2 0.918 99.9 49.0 -65.2 -44.2 64.5 11.8 -3.2 603 250 B A H > S+ 0 0 14 -4,-0.4 4,-2.2 -3,-0.3 -2,-0.2 0.929 110.2 51.7 -61.0 -45.9 66.6 11.8 -0.1 604 251 B T H X S+ 0 0 12 -4,-1.5 4,-1.1 1,-0.2 -1,-0.2 0.900 108.2 52.3 -57.5 -43.5 67.4 15.5 -0.6 605 252 B A H >X S+ 0 0 0 -4,-2.2 4,-1.0 1,-0.2 3,-0.6 0.912 109.6 47.2 -60.8 -47.0 63.7 16.3 -1.0 606 253 B V H 3< S+ 0 0 0 -4,-2.1 3,-0.4 1,-0.2 -1,-0.2 0.882 109.2 57.0 -63.1 -37.7 62.7 14.6 2.3 607 254 B K H 3< S+ 0 0 80 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.709 109.9 42.4 -67.2 -24.8 65.5 16.4 4.1 608 255 B I H << S+ 0 0 2 -4,-1.1 -19,-2.6 -3,-0.6 2,-0.4 0.585 91.8 90.6-101.5 -12.5 64.4 19.9 3.1 609 256 B V E < S-t 589 0D 4 -4,-1.0 -19,-0.2 -3,-0.4 3,-0.1 -0.714 76.1-123.2 -88.3 134.1 60.6 19.8 3.7 610 257 B K E > - 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