==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=9-SEP-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER DE NOVO PROTEIN, HYDROLASE 31-AUG-12 4GVW . COMPND 2 MOLECULE: DE NOVO DESIGNED SERINE HYDROLASE; . SOURCE 2 SYNTHETIC: YES . AUTHOR A.KUZIN,S.LEW,J.SEETHARAMAN,S.RAJAGOPALAN,J.K.EVERETT,T.B.AC . 192 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8987.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 149 77.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 22 11.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 14 7.3 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 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 . 20 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 16 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 65 33.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 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 0 0 0 0 0 0 0 1 0 0 2 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 1 0 1 0 2 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 0 0 1 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 0 102 0, 0.0 2,-0.5 0, 0.0 18,-0.2 0.000 360.0 360.0 360.0 121.2 -26.1 -5.8 -10.9 2 2 A E E -A 18 0A 90 16,-2.3 16,-3.0 0, 0.0 2,-0.6 -0.987 360.0-141.7-121.9 126.2 -26.8 -7.2 -7.5 3 3 A V E +A 17 0A 69 -2,-0.5 14,-0.3 14,-0.2 3,-0.1 -0.786 21.8 176.0 -87.9 122.5 -24.0 -7.8 -5.0 4 4 A L E + 0 0 46 12,-2.8 2,-0.3 -2,-0.6 13,-0.2 0.722 64.0 11.6 -98.4 -27.5 -24.8 -11.0 -3.1 5 5 A F E -A 16 0A 51 11,-1.5 11,-2.7 2,-0.0 2,-0.4 -0.992 55.5-172.5-154.4 143.0 -21.7 -11.3 -0.9 6 6 A E E +A 15 0A 121 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.981 15.5 164.7-141.8 127.6 -18.7 -9.2 0.1 7 7 A A E -A 14 0A 20 7,-3.1 7,-3.2 -2,-0.4 2,-0.6 -0.959 36.0-117.8-140.1 156.8 -15.7 -10.3 2.0 8 8 A K E -A 13 0A 139 -2,-0.3 2,-0.5 5,-0.2 5,-0.2 -0.862 24.8-179.2 -93.7 121.2 -12.2 -9.2 2.9 9 9 A V E > -A 12 0A 28 3,-3.3 3,-2.1 -2,-0.6 2,-0.2 -0.881 66.8 -61.6-117.3 95.8 -9.5 -11.6 1.6 10 10 A G T 3 S- 0 0 65 -2,-0.5 151,-0.0 1,-0.3 -1,-0.0 -0.485 118.4 -17.8 62.7-128.3 -6.3 -10.0 2.8 11 11 A D T 3 S+ 0 0 106 -2,-0.2 2,-0.5 154,-0.2 -1,-0.3 0.433 122.4 98.2 -86.2 0.1 -6.0 -6.6 1.1 12 12 A I E < -A 9 0A 11 -3,-2.1 -3,-3.3 148,-0.1 2,-0.8 -0.764 65.3-147.8 -95.3 129.0 -8.6 -7.7 -1.4 13 13 A T E -Ab 8 170A 30 156,-2.6 158,-2.3 -2,-0.5 2,-0.5 -0.874 24.1-162.7 -88.0 111.6 -12.3 -6.9 -1.3 14 14 A L E -Ab 7 171A 1 -7,-3.2 -7,-3.1 -2,-0.8 2,-0.4 -0.854 8.9-175.4-100.3 129.6 -14.0 -9.9 -2.9 15 15 A K E -Ab 6 172A 49 156,-2.5 158,-2.7 -2,-0.5 2,-0.5 -0.937 20.3-149.7-123.4 147.2 -17.5 -9.7 -4.1 16 16 A L E -Ab 5 173A 0 -11,-2.7 -12,-2.8 -2,-0.4 -11,-1.5 -0.964 29.1-179.5-106.5 131.5 -20.0 -12.1 -5.5 17 17 A A E -Ab 3 174A 0 156,-2.9 158,-2.8 -2,-0.5 2,-0.5 -0.964 25.8-144.6-135.0 149.7 -22.5 -10.5 -7.9 18 18 A Q E +Ab 2 175A 33 -16,-3.0 -16,-2.3 -2,-0.3 2,-0.3 -0.961 60.8 58.2-111.7 123.2 -25.4 -11.4 -10.1 19 19 A G S S- 0 0 15 156,-2.6 2,-0.7 -2,-0.5 -2,-0.1 -0.994 90.2 -27.0 160.7-157.5 -25.7 -9.6 -13.4 20 20 A D > - 0 0 66 -2,-0.3 3,-2.5 1,-0.1 4,-0.2 -0.829 42.7-152.8 -97.4 112.0 -24.1 -8.8 -16.7 21 21 A I G > S+ 0 0 9 -2,-0.7 3,-1.5 1,-0.3 -1,-0.1 0.766 92.4 67.6 -57.4 -26.4 -20.3 -8.8 -16.5 22 22 A T G 3 S+ 0 0 5 1,-0.3 -1,-0.3 3,-0.1 71,-0.1 0.485 105.0 44.9 -74.2 0.6 -20.0 -6.3 -19.3 23 23 A Q G < S+ 0 0 101 -3,-2.5 -1,-0.3 2,-0.0 -2,-0.2 0.256 83.4 119.4-123.2 6.0 -21.6 -3.8 -16.9 24 24 A Y S < S- 0 0 19 -3,-1.5 2,-2.1 -4,-0.2 112,-0.1 -0.605 71.9-120.3 -72.7 132.4 -19.5 -4.6 -13.9 25 25 A P + 0 0 96 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.505 68.6 122.2 -74.4 76.0 -17.5 -1.6 -12.6 26 26 A A - 0 0 5 -2,-2.1 109,-0.2 65,-0.1 3,-0.1 -0.952 67.1-129.1-132.8 157.7 -14.0 -3.1 -12.9 27 27 A K S S+ 0 0 45 107,-0.6 68,-1.9 -2,-0.3 67,-1.7 0.803 98.2 26.6 -75.4 -30.8 -10.9 -2.1 -14.8 28 28 A A E -cd 95 135A 0 106,-1.6 108,-2.2 66,-0.2 2,-0.4 -0.998 67.9-162.1-132.8 136.0 -10.6 -5.5 -16.4 29 29 A I E -cd 96 136A 0 66,-2.4 68,-2.8 -2,-0.4 2,-0.4 -0.914 19.6-129.7-112.6 148.6 -13.2 -8.2 -17.1 30 30 A V E -c 97 0A 1 106,-2.6 2,-0.5 -2,-0.4 68,-0.2 -0.805 12.3-149.5 -99.2 134.9 -12.3 -11.8 -17.7 31 31 A N E -c 98 0A 0 66,-2.8 68,-2.6 -2,-0.4 2,-1.2 -0.909 11.4-141.0 -99.3 127.1 -13.7 -13.8 -20.8 32 32 A A E +c 99 0A 33 -2,-0.5 12,-0.4 66,-0.2 68,-0.2 -0.774 46.7 167.2 -82.2 96.5 -14.2 -17.5 -20.3 33 33 A A E -c 100 0A 5 66,-2.9 68,-0.6 -2,-1.2 2,-0.2 -0.429 38.7-107.5-108.0 177.5 -13.0 -18.3 -23.8 34 34 A N > - 0 0 46 -2,-0.1 3,-1.7 66,-0.1 -1,-0.1 -0.580 45.6 -96.1 -94.3 172.6 -11.9 -21.3 -25.8 35 35 A K T 3 S+ 0 0 74 1,-0.3 40,-1.5 -2,-0.2 65,-0.1 0.769 125.3 47.2 -60.5 -28.7 -8.2 -21.9 -26.7 36 36 A R T 3 S- 0 0 112 38,-0.2 -1,-0.3 2,-0.1 3,-0.1 0.376 106.9-123.8 -95.3 2.3 -8.6 -20.3 -30.1 37 37 A L < + 0 0 0 -3,-1.7 2,-0.9 1,-0.2 26,-0.2 0.856 54.3 154.9 53.8 39.5 -10.5 -17.2 -28.8 38 38 A E - 0 0 77 24,-0.1 2,-1.9 25,-0.0 -1,-0.2 -0.874 31.7-157.5 -94.5 104.0 -13.5 -17.8 -31.2 39 39 A H + 0 0 3 -2,-0.9 20,-0.1 16,-0.3 19,-0.1 -0.514 39.0 141.9 -87.6 71.8 -16.2 -16.1 -29.3 40 40 A G - 0 0 69 -2,-1.9 2,-0.3 1,-0.1 -1,-0.2 0.547 62.2 -3.2 -94.8 -9.1 -19.1 -17.9 -30.8 41 41 A G S > S+ 0 0 44 -3,-0.2 4,-0.9 0, 0.0 3,-0.5 -0.975 97.0 30.8-170.6 170.0 -21.5 -18.4 -27.9 42 42 A G H >> S- 0 0 64 -2,-0.3 4,-1.5 1,-0.2 3,-0.9 -0.092 115.3 -29.1 65.2-163.8 -22.1 -17.8 -24.1 43 43 A V H 3> S+ 0 0 67 1,-0.2 4,-2.8 2,-0.2 5,-0.3 0.813 135.5 66.7 -56.0 -31.0 -20.6 -14.9 -22.2 44 44 A A H 3> S+ 0 0 11 -3,-0.5 4,-2.5 -12,-0.4 -1,-0.2 0.917 103.6 45.0 -53.7 -45.6 -17.7 -15.0 -24.7 45 45 A Y H S- 0 0 78 -6,-0.5 4,-1.7 1,-0.1 3,-0.4 -0.898 74.7-144.6-161.6 120.5 -20.0 -7.7 -33.6 55 55 A A H > S+ 0 0 8 -2,-0.3 4,-1.9 1,-0.2 -16,-0.3 0.869 101.3 56.1 -62.7 -37.1 -18.7 -10.9 -32.0 56 56 A G H > S+ 0 0 34 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.852 104.3 54.3 -62.8 -35.0 -16.8 -12.0 -35.1 57 57 A L H > S+ 0 0 82 -3,-0.4 4,-2.4 1,-0.2 -1,-0.2 0.935 108.5 47.2 -65.0 -46.3 -14.9 -8.7 -35.2 58 58 A Y H X S+ 0 0 0 -4,-1.7 4,-2.7 1,-0.2 -1,-0.2 0.828 106.7 59.1 -66.1 -32.1 -13.7 -9.2 -31.6 59 59 A T H X S+ 0 0 16 -4,-1.9 4,-2.6 2,-0.2 -1,-0.2 0.956 108.7 44.3 -55.2 -51.4 -12.7 -12.7 -32.5 60 60 A E H X S+ 0 0 131 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.915 114.2 48.9 -59.6 -46.7 -10.4 -11.4 -35.2 61 61 A I H X S+ 0 0 53 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.898 112.7 49.9 -59.4 -40.2 -9.0 -8.7 -32.9 62 62 A S H X S+ 0 0 0 -4,-2.7 4,-2.3 2,-0.2 -2,-0.2 0.886 108.4 50.3 -68.0 -41.4 -8.5 -11.3 -30.2 63 63 A K H X S+ 0 0 58 -4,-2.6 4,-2.4 2,-0.2 -1,-0.2 0.901 110.9 50.2 -65.4 -40.3 -6.7 -13.7 -32.5 64 64 A K H X S+ 0 0 137 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.927 111.5 47.4 -61.0 -47.5 -4.4 -10.9 -33.6 65 65 A A H X S+ 0 0 9 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.882 111.2 53.0 -61.2 -38.3 -3.6 -9.9 -30.0 66 66 A M H X S+ 0 0 0 -4,-2.3 4,-3.0 2,-0.2 6,-0.6 0.913 108.6 48.0 -65.2 -44.7 -3.0 -13.6 -29.1 67 67 A R H X S+ 0 0 130 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.932 113.5 48.5 -58.3 -47.7 -0.5 -14.0 -32.0 68 68 A E H < S+ 0 0 146 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.892 119.7 37.9 -60.0 -40.7 1.3 -10.8 -30.9 69 69 A Q H < S+ 0 0 84 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.844 134.5 17.3 -84.4 -36.9 1.4 -11.9 -27.2 70 70 A F H < S- 0 0 58 -4,-3.0 -3,-0.2 2,-0.3 -2,-0.2 0.400 92.8-124.6-120.5 -3.4 2.1 -15.6 -27.4 71 71 A G S < S+ 0 0 67 -4,-2.1 2,-0.3 -5,-0.5 -4,-0.2 0.694 82.8 69.3 66.0 21.2 3.4 -16.1 -31.0 72 72 A R S S- 0 0 64 -6,-0.6 -2,-0.3 2,-0.1 -1,-0.2 -0.930 87.8-105.9-155.1 177.3 0.7 -18.7 -31.9 73 73 A D S S+ 0 0 60 -2,-0.3 2,-0.3 -3,-0.1 -6,-0.1 0.020 93.3 46.8-106.6 29.4 -3.1 -19.1 -32.4 74 74 A Y - 0 0 95 -8,-0.1 2,-0.3 -11,-0.0 -38,-0.2 -0.977 66.5-140.3-153.5 160.4 -4.1 -20.8 -29.2 75 75 A I - 0 0 0 -40,-1.5 2,-0.2 -2,-0.3 -38,-0.1 -0.903 13.2-133.4-119.8 157.6 -3.5 -20.4 -25.5 76 76 A D > - 0 0 64 -2,-0.3 3,-2.4 1,-0.1 24,-0.2 -0.676 47.4 -73.7 -98.5 159.1 -3.0 -23.0 -22.7 77 77 A H T 3 S+ 0 0 34 1,-0.3 42,-0.1 -2,-0.2 24,-0.1 -0.306 123.8 27.0 -51.9 123.3 -4.7 -22.9 -19.4 78 78 A G T 3 S+ 0 0 27 1,-0.5 2,-0.3 22,-0.3 -1,-0.3 0.056 93.5 111.8 105.2 -25.7 -3.2 -20.2 -17.3 79 79 A E < - 0 0 46 -3,-2.4 2,-0.5 21,-0.1 -1,-0.5 -0.659 53.0-157.8 -79.7 140.1 -2.2 -18.0 -20.3 80 80 A V - 0 0 4 -2,-0.3 2,-0.4 42,-0.1 19,-0.2 -0.978 6.6-154.3-127.5 118.2 -4.1 -14.8 -20.5 81 81 A V E -E 98 0A 0 17,-1.7 17,-3.3 -2,-0.5 2,-0.5 -0.772 14.9-147.9 -89.1 135.8 -4.6 -12.8 -23.7 82 82 A V E +E 97 0A 20 -2,-0.4 15,-0.2 15,-0.2 -13,-0.1 -0.921 20.0 173.7-109.6 126.7 -5.2 -9.0 -23.2 83 83 A T E -E 96 0A 0 13,-2.6 13,-2.6 -2,-0.5 2,-0.1 -0.942 39.4 -99.9-125.1 150.7 -7.4 -7.0 -25.6 84 84 A P E -E 95 0A 63 0, 0.0 11,-0.3 0, 0.0 3,-0.1 -0.476 27.1-134.3 -66.2 141.6 -8.7 -3.4 -25.4 85 85 A A > - 0 0 0 9,-2.7 3,-2.1 1,-0.2 10,-0.2 0.575 36.5-178.8 -75.3 -8.8 -12.3 -3.4 -24.1 86 86 A M G > S+ 0 0 64 8,-0.4 3,-2.5 1,-0.3 4,-0.4 -0.215 70.3 25.1 53.8-113.9 -13.2 -0.9 -26.9 87 87 A N G 3 S+ 0 0 88 -36,-2.2 3,-0.4 1,-0.3 -1,-0.3 0.679 123.2 57.7 -56.4 -18.1 -16.9 0.1 -26.6 88 88 A L G X >S+ 0 0 3 -3,-2.1 5,-1.6 1,-0.2 3,-1.1 0.580 81.2 86.2 -86.9 -11.1 -16.7 -0.8 -22.9 89 89 A E G X 5S+ 0 0 99 -3,-2.5 3,-1.6 1,-0.3 -1,-0.2 0.798 80.9 61.9 -61.7 -29.1 -13.9 1.6 -22.1 90 90 A E G 3 5S+ 0 0 173 -4,-0.4 -1,-0.3 -3,-0.4 -2,-0.1 0.837 99.9 55.0 -63.8 -34.0 -16.5 4.4 -21.6 91 91 A R G < 5S- 0 0 115 -3,-1.1 -1,-0.3 -4,-0.2 -2,-0.2 0.324 128.7-101.0 -78.2 1.8 -17.9 2.3 -18.7 92 92 A G T < 5S+ 0 0 44 -3,-1.6 2,-0.9 1,-0.3 -3,-0.2 0.419 83.3 132.5 90.1 -1.1 -14.4 2.3 -17.2 93 93 A I < + 0 0 0 -5,-1.6 -1,-0.3 1,-0.2 -66,-0.2 -0.764 27.5 175.5 -85.1 107.3 -13.6 -1.2 -18.4 94 94 A K + 0 0 100 -67,-1.7 -9,-2.7 -2,-0.9 -8,-0.4 0.897 56.6 23.3 -76.4 -46.5 -10.1 -0.9 -19.9 95 95 A Y E -cE 28 84A 68 -68,-1.9 -66,-2.4 -11,-0.3 2,-0.5 -0.906 52.5-145.7-129.5 151.2 -9.3 -4.5 -20.8 96 96 A V E -cE 29 83A 0 -13,-2.6 -13,-2.6 -2,-0.3 2,-0.6 -0.977 20.9-155.7-105.9 130.2 -10.7 -7.9 -21.5 97 97 A F E -cE 30 82A 0 -68,-2.8 -66,-2.8 -2,-0.5 2,-0.5 -0.935 9.9-149.9-102.6 113.1 -8.5 -10.7 -20.2 98 98 A H E +cE 31 81A 0 -17,-3.3 -17,-1.7 -2,-0.6 2,-0.3 -0.740 22.3 171.5 -89.4 124.3 -9.1 -13.9 -22.1 99 99 A T E -c 32 0A 0 -68,-2.6 -66,-2.9 -2,-0.5 2,-0.5 -0.887 22.0-140.1-126.2 158.6 -8.6 -17.1 -20.1 100 100 A V E -c 33 0A 2 -21,-0.4 -22,-0.3 -2,-0.3 -66,-0.1 -0.970 12.9-167.3-129.4 121.9 -9.4 -20.8 -21.0 101 101 A G - 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