==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-APR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 19-NOV-12 4I0Z . COMPND 2 MOLECULE: 2-{(1S)-1-[(6-CHLORO-3,3-DIMETHYL-3,4-DIHYDROISOQ . SOURCE 2 SYNTHETIC: YES . AUTHOR J.C.LOUGHEED,E.BRECHT,N.H.YAO . 390 2 3 2 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18003.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 266 68.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 4.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 116 29.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.8 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 . 1 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 . 52 13.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 38 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 28 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 3 1 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 2 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 0 0 PARALLEL BRIDGES PER LADDER . 2 4 3 3 2 5 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 1 0 2 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 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 60 A F >> 0 0 95 0, 0.0 3,-1.8 0, 0.0 4,-1.0 0.000 360.0 360.0 360.0 48.7 16.2 -17.3 36.5 2 61 A V T 34 + 0 0 122 1,-0.3 3,-0.3 2,-0.2 171,-0.0 0.809 360.0 62.8 -57.7 -32.6 12.6 -18.3 37.5 3 62 A E T 34 S+ 0 0 127 1,-0.2 -1,-0.3 89,-0.0 0, 0.0 0.725 106.9 44.5 -61.3 -24.4 11.2 -15.0 36.1 4 63 A M T X4 S+ 0 0 7 -3,-1.8 3,-1.5 162,-0.1 163,-0.7 0.549 83.8 109.1-101.0 -15.7 12.4 -15.9 32.5 5 64 A V T 3< S+ 0 0 51 -4,-1.0 161,-0.1 -3,-0.3 163,-0.0 -0.466 90.6 10.9 -63.3 133.7 11.3 -19.5 32.4 6 65 A D T 3 S+ 0 0 85 -2,-0.1 -1,-0.3 149,-0.1 160,-0.2 0.713 83.6 133.3 70.8 26.7 8.3 -19.9 30.0 7 66 A N < + 0 0 17 -3,-1.5 12,-0.5 84,-0.1 2,-0.4 0.408 50.1 85.2 -91.2 3.9 8.6 -16.4 28.5 8 67 A L E +AB 18 165A 0 157,-2.7 157,-1.3 10,-0.1 2,-0.3 -0.892 48.8 170.7-105.1 141.3 8.2 -17.6 24.9 9 68 A R E +AB 17 164A 107 8,-2.2 8,-3.7 -2,-0.4 2,-0.3 -0.908 10.9 140.3-131.4 163.4 5.0 -18.3 23.0 10 69 A G E -AB 16 163A 3 153,-1.6 153,-2.4 -2,-0.3 2,-0.4 -0.986 43.4 -95.0-174.1-179.1 4.3 -19.0 19.3 11 70 A K E > - B 0 162A 48 4,-0.5 3,-3.1 -2,-0.3 151,-0.2 -0.941 54.4 -91.7-111.7 138.7 2.5 -20.9 16.5 12 71 A S T 3 S+ 0 0 29 149,-2.9 213,-0.0 -2,-0.4 149,-0.0 -0.228 114.9 10.5 -47.0 117.9 3.8 -24.0 14.9 13 72 A G T 3 S+ 0 0 41 212,-0.1 -1,-0.3 211,-0.1 212,-0.1 0.458 113.7 82.3 88.9 7.2 5.9 -22.9 11.9 14 73 A Q S < S- 0 0 43 -3,-3.1 -2,-0.2 1,-0.4 -3,-0.1 0.011 92.3-124.3-135.4 23.6 5.8 -19.2 12.8 15 74 A G - 0 0 13 -4,-0.1 -4,-0.5 -5,-0.1 2,-0.4 -0.041 32.0 -63.7 75.3-165.3 8.6 -19.1 15.3 16 75 A Y E -A 10 0A 7 17,-0.4 17,-3.5 206,-0.3 2,-0.3 -0.966 42.7-161.7-129.1 136.0 8.8 -18.0 18.9 17 76 A Y E -AC 9 32A 26 -8,-3.7 -8,-2.2 -2,-0.4 2,-0.3 -0.900 6.7-157.2-124.6 156.5 8.2 -14.6 20.4 18 77 A V E -AC 8 31A 1 13,-2.4 13,-3.0 -2,-0.3 2,-0.3 -0.881 31.1-106.3-120.4 150.0 9.0 -12.8 23.7 19 78 A E E + C 0 30A 59 -12,-0.5 72,-0.4 -2,-0.3 2,-0.3 -0.596 41.8 174.4 -76.2 138.7 7.3 -9.7 25.1 20 79 A M E - C 0 29A 0 9,-2.7 9,-2.4 -2,-0.3 2,-0.4 -0.972 22.6-138.8-136.0 157.3 9.1 -6.5 24.9 21 80 A T E -DC 88 28A 17 67,-3.0 67,-1.5 -2,-0.3 2,-0.4 -0.916 16.2-169.4-111.6 146.3 8.3 -3.0 25.8 22 81 A V E > -DC 87 27A 0 5,-2.1 5,-2.2 -2,-0.4 65,-0.2 -0.993 46.4 -3.3-128.6 139.9 9.2 -0.0 23.7 23 82 A G T 5S- 0 0 6 63,-2.3 36,-0.1 -2,-0.4 4,-0.1 -0.017 88.0 -48.0 84.4 175.3 9.0 3.7 24.5 24 83 A S T 5S+ 0 0 28 2,-0.1 36,-2.9 1,-0.1 37,-0.4 -0.983 128.4 35.6-138.2 125.3 7.6 5.7 27.4 25 84 A P T 5S- 0 0 95 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 0.654 119.4-103.8 -63.5 159.5 5.0 5.1 28.5 26 85 A P T 5 - 0 0 89 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.339 29.9-160.7 -63.7 127.6 5.8 1.4 27.7 27 86 A Q E < -C 22 0A 29 -5,-2.2 -5,-2.1 -2,-0.1 2,-0.4 -0.952 16.9-144.7-105.2 118.8 4.1 -0.1 24.6 28 87 A T E +C 21 0A 52 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.661 26.8 167.2 -87.9 133.4 4.1 -3.9 24.9 29 88 A L E -C 20 0A 2 -9,-2.4 -9,-2.7 -2,-0.4 2,-0.5 -0.962 37.9-114.9-139.8 160.5 4.5 -6.0 21.7 30 89 A N E -C 19 0A 24 -2,-0.3 88,-3.3 -11,-0.2 89,-0.8 -0.875 35.4-162.6-101.9 125.9 5.3 -9.6 20.9 31 90 A I E -Ce 18 119A 0 -13,-3.0 -13,-2.4 -2,-0.5 89,-0.2 -0.920 18.0-121.0-124.1 124.9 8.6 -9.9 19.2 32 91 A L E -Ce 17 120A 15 87,-3.0 89,-3.5 -2,-0.5 2,-0.7 -0.429 23.6-131.0 -61.7 130.4 10.0 -12.8 17.2 33 92 A V E + e 0 121A 2 -17,-3.5 2,-0.5 87,-0.2 -17,-0.4 -0.741 33.8 177.1 -84.3 111.9 13.2 -14.3 18.6 34 93 A D E > + e 0 122A 10 87,-2.6 89,-2.5 -2,-0.7 3,-1.0 -0.861 24.0 177.0-126.9 101.8 15.6 -14.6 15.5 35 94 A T T 3 S+ 0 0 0 -2,-0.5 157,-0.4 1,-0.2 185,-0.2 0.548 80.0 71.0 -81.2 1.6 19.2 -15.8 15.9 36 95 A G T 3 S+ 0 0 14 155,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.324 100.7 33.5 -99.5 10.2 19.5 -15.5 12.2 37 96 A S < - 0 0 18 -3,-1.0 87,-2.8 84,-0.2 92,-0.1 -0.939 64.1-139.4-151.0 177.8 19.5 -11.7 11.8 38 97 A S + 0 0 2 90,-0.3 2,-0.4 -2,-0.3 100,-0.2 0.305 62.5 96.9-136.1 14.0 20.7 -8.7 13.7 39 98 A N - 0 0 10 98,-0.1 83,-1.7 89,-0.1 2,-0.7 -0.841 58.1-143.5 -99.0 143.4 18.0 -5.9 13.5 40 99 A F E +F 121 0A 7 -2,-0.4 62,-2.7 81,-0.2 2,-0.4 -0.899 37.0 168.4 -97.7 117.7 15.5 -5.1 16.1 41 100 A A E -Fg 120 102A 0 79,-2.3 79,-3.3 -2,-0.7 2,-0.4 -0.997 15.5-169.0-136.6 136.0 12.5 -4.0 13.9 42 101 A V E -Fg 119 103A 0 60,-3.4 62,-2.9 -2,-0.4 77,-0.3 -0.971 34.1-102.3-128.6 139.0 8.9 -3.5 14.9 43 102 A G E + g 0 104A 1 75,-3.5 11,-3.0 -2,-0.4 62,-0.1 -0.313 41.6 175.6 -51.4 134.6 5.6 -2.9 12.9 44 103 A A + 0 0 11 60,-2.4 12,-0.2 9,-0.2 -1,-0.1 0.115 53.9 42.4-140.5 22.3 5.1 0.9 13.2 45 104 A A S S- 0 0 30 59,-0.1 9,-0.1 7,-0.1 -1,-0.1 -0.947 98.8 -67.2-163.0 158.9 2.0 1.5 10.9 46 105 A P + 0 0 102 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.168 50.1 175.1 -56.5 145.1 -1.4 -0.2 10.4 47 106 A H > - 0 0 46 3,-0.4 3,-1.8 -4,-0.1 59,-0.0 -0.982 39.5-121.5-147.6 144.4 -1.4 -3.6 8.7 48 107 A P T 3 S+ 0 0 118 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.743 113.3 45.4 -60.8 -24.1 -4.3 -5.9 8.1 49 108 A F T 3 S+ 0 0 93 62,-0.1 2,-0.4 64,-0.1 67,-0.3 0.257 105.7 71.0-101.1 11.1 -2.7 -8.8 10.1 50 109 A L < - 0 0 25 -3,-1.8 -3,-0.4 1,-0.1 3,-0.1 -0.947 47.2-178.8-121.2 146.2 -1.6 -6.6 13.1 51 110 A H S S+ 0 0 162 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.535 77.7 36.9-119.3 -11.7 -3.9 -5.0 15.6 52 111 A R + 0 0 77 -7,-0.1 2,-0.3 -5,-0.0 -1,-0.2 -0.965 64.3 163.1-130.6 161.2 -1.1 -3.3 17.5 53 112 A Y - 0 0 57 -2,-0.3 2,-0.6 -3,-0.1 -9,-0.2 -0.960 47.3 -74.7-161.9 161.2 2.1 -1.7 16.4 54 113 A Y - 0 0 2 -11,-3.0 2,-0.9 -2,-0.3 3,-0.1 -0.621 38.1-159.1 -69.7 119.7 4.7 0.7 17.7 55 114 A Q > - 0 0 57 -2,-0.6 3,-1.8 1,-0.2 4,-0.3 -0.808 7.6-172.9-102.3 95.7 3.4 4.2 17.8 56 115 A R G > S+ 0 0 46 -2,-0.9 3,-1.5 1,-0.3 6,-0.3 0.857 82.9 63.3 -60.9 -33.9 6.5 6.5 17.8 57 116 A Q G 3 S+ 0 0 135 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.0 0.643 100.3 53.6 -64.0 -16.1 4.2 9.6 18.3 58 117 A L G < S+ 0 0 89 -3,-1.8 2,-0.6 -33,-0.0 -1,-0.3 0.431 90.8 87.5 -97.8 0.3 3.1 8.1 21.7 59 118 A S X - 0 0 11 -3,-1.5 3,-0.9 -4,-0.3 -36,-0.1 -0.902 55.5-166.3-106.4 112.9 6.7 7.6 23.1 60 119 A S T 3 S+ 0 0 105 -36,-2.9 -1,-0.1 -2,-0.6 -4,-0.0 0.654 91.0 52.4 -66.4 -14.3 8.2 10.6 24.8 61 120 A T T 3 S+ 0 0 31 -37,-0.4 -1,-0.2 -36,-0.1 2,-0.2 0.389 80.8 119.8-104.8 1.6 11.7 9.0 24.7 62 121 A Y < - 0 0 55 -3,-0.9 2,-0.4 -6,-0.3 23,-0.2 -0.445 40.8-171.8 -70.3 133.0 11.7 8.2 20.9 63 122 A R E -H 84 0A 143 21,-2.8 21,-2.6 -2,-0.2 2,-0.3 -0.990 17.9-134.4-125.7 128.7 14.4 9.8 18.9 64 123 A D E -H 83 0A 43 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.612 6.9-160.9 -78.9 132.6 14.5 9.7 15.1 65 124 A L E - 0 0 77 17,-2.3 18,-0.2 -2,-0.3 -1,-0.1 0.500 31.5-133.8 -88.8 -5.5 17.8 8.8 13.4 66 125 A R E + 0 0 208 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.916 69.0 108.0 52.2 52.4 16.6 10.3 10.1 67 126 A K E - 0 0 102 15,-0.5 15,-2.9 2,-0.0 -2,-0.2 -0.939 58.0-142.1-156.4 133.4 17.8 7.4 8.0 68 127 A G E -H 81 0A 48 -2,-0.3 2,-0.3 13,-0.2 13,-0.3 -0.428 8.6-155.2 -90.5 170.2 15.7 4.7 6.3 69 128 A V E -H 80 0A 10 11,-2.6 11,-2.6 -2,-0.1 2,-0.4 -0.989 3.3-162.6-146.4 142.3 16.5 0.9 6.0 70 129 A Y E -H 79 0A 148 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.990 6.9-172.1-127.0 121.8 15.2 -1.5 3.3 71 130 A V E -H 78 0A 9 7,-3.2 7,-2.2 -2,-0.4 2,-0.3 -0.884 5.5-168.9-122.5 97.9 15.5 -5.3 4.1 72 131 A P E -H 77 0A 60 0, 0.0 2,-0.3 0, 0.0 5,-0.3 -0.634 1.9-170.8 -88.0 146.0 14.7 -7.7 1.2 73 132 A Y E > -H 76 0A 100 3,-3.2 3,-0.6 -2,-0.3 -2,-0.0 -0.866 40.1-111.8-118.0 169.2 14.2 -11.4 1.7 74 133 A T T 3 S+ 0 0 147 -2,-0.3 -1,-0.1 1,-0.2 3,-0.1 0.869 122.4 40.3 -66.2 -27.0 13.9 -14.0 -1.0 75 134 A Q T 3 S- 0 0 155 1,-0.0 2,-0.3 -3,-0.0 -1,-0.2 0.524 131.9 -43.6 -95.0 -5.0 10.3 -14.3 0.3 76 135 A G E < -H 73 0A 17 -3,-0.6 -3,-3.2 2,-0.0 2,-0.3 -0.926 59.1-115.2 166.6-159.7 9.3 -10.7 1.0 77 136 A K E -HI 72 108A 35 31,-2.1 31,-2.6 -2,-0.3 2,-0.3 -0.984 6.7-152.6-166.0 155.0 10.7 -7.6 2.5 78 137 A W E -HI 71 107A 4 -7,-2.2 -7,-3.2 -2,-0.3 2,-0.3 -0.986 15.6-177.1-128.7 153.5 10.3 -5.0 5.2 79 138 A E E +HI 70 106A 51 27,-2.2 26,-2.1 -2,-0.3 27,-1.4 -0.977 13.8 138.4-141.2 164.4 11.4 -1.4 5.2 80 139 A G E -HI 69 104A 6 -11,-2.6 -11,-2.6 -2,-0.3 2,-0.4 -0.947 46.4 -74.8-177.6-171.0 11.4 1.4 7.8 81 140 A E E -HI 68 103A 87 22,-1.7 22,-2.6 -2,-0.3 -13,-0.2 -0.946 42.6-130.2-120.3 128.5 12.9 4.4 9.5 82 141 A L E + I 0 102A 0 -15,-2.9 -17,-2.3 -2,-0.4 -16,-0.5 -0.588 41.4 138.6 -80.6 143.5 15.7 4.0 12.1 83 142 A G E -HI 64 101A 1 18,-1.7 18,-2.6 -19,-0.3 2,-0.3 -0.900 41.4-109.9-156.3-167.6 15.5 5.5 15.5 84 143 A T E +HI 63 100A 17 -21,-2.6 -21,-2.8 -2,-0.3 2,-0.3 -0.962 33.2 159.1-133.3 152.6 16.3 4.8 19.2 85 144 A D E - 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