==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-APR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 09-AUG-12 4GJ7 . COMPND 2 MOLECULE: RENIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR N.OSTERMANN,F.ZINK,M.KROEMER . 671 4 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27843.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 466 69.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 42 6.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 207 30.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 10 1.5 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 . 1 0.1 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 . 68 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 63 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 55 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.2 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 5 0 2 2 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 6 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 . 7 8 4 6 9 4 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 2 0 0 2 0 1 3 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 -4 A T 0 0 142 0, 0.0 2,-0.4 0, 0.0 149,-0.3 0.000 360.0 360.0 360.0 133.8 40.5 10.8 35.7 2 -3 A L + 0 0 92 148,-0.2 151,-0.2 149,-0.1 150,-0.1 -0.918 360.0 166.8-115.8 142.5 41.9 13.9 33.9 3 -2 A G - 0 0 36 149,-2.3 149,-0.2 -2,-0.4 148,-0.2 0.055 47.1 -95.4-117.5-137.0 41.4 17.6 34.4 4 -1 A N S S+ 0 0 112 147,-0.7 149,-0.3 -2,-0.1 148,-0.2 0.475 76.5 118.4-125.0 -19.7 43.2 20.8 33.2 5 0 A T B +a 152 0A 67 146,-1.8 148,-2.3 147,-0.1 2,-0.4 -0.269 33.7 179.3 -66.8 134.6 45.7 21.4 36.0 6 1 A T - 0 0 80 146,-0.2 2,-0.4 147,-0.1 169,-0.2 -0.970 12.6-164.9-126.1 135.5 49.4 21.4 35.7 7 2 A S E -B 174 0B 11 167,-2.7 167,-3.8 -2,-0.4 2,-0.3 -0.972 1.7-156.9-125.2 142.7 51.3 22.2 38.8 8 3 A S E -B 173 0B 54 91,-0.5 2,-0.4 -2,-0.4 165,-0.2 -0.904 5.3-158.6-119.3 150.3 55.0 23.2 39.1 9 4 A V E -B 172 0B 8 163,-2.3 163,-1.8 -2,-0.3 2,-0.2 -0.995 21.5-133.1-126.2 121.5 57.5 22.9 42.0 10 5 A I E -B 171 0B 108 -2,-0.4 12,-0.4 161,-0.2 2,-0.3 -0.570 24.3-148.3 -74.2 135.5 60.6 25.2 41.8 11 6 A L E -B 170 0B 3 159,-2.9 158,-1.2 -2,-0.2 159,-1.0 -0.784 6.0-138.1-108.1 155.7 63.8 23.3 42.6 12 7 A T E -G 20 0C 71 8,-2.8 8,-1.8 -2,-0.3 2,-0.7 -0.918 14.6-144.2-107.5 131.7 67.0 24.5 44.3 13 8 A N E -G 19 0C 16 -2,-0.4 2,-0.8 6,-0.2 6,-0.2 -0.876 12.0-166.8-100.9 109.2 70.3 23.3 42.7 14 9 A Y E >> S-G 18 0C 76 4,-3.8 4,-2.6 -2,-0.7 3,-1.7 -0.861 71.8 -41.2 -98.2 106.0 73.0 22.7 45.4 15 10 A M T 34 S- 0 0 110 -2,-0.8 -1,-0.2 1,-0.3 4,-0.1 0.627 98.9 -75.1 51.3 27.8 76.4 22.3 43.7 16 11 A D T 34 S+ 0 0 6 2,-0.3 -1,-0.3 1,-0.1 3,-0.1 0.393 129.6 82.0 67.0 0.9 75.0 20.3 40.7 17 12 A T T <4 S+ 0 0 27 -3,-1.7 2,-0.4 1,-0.3 -2,-0.2 0.765 88.6 39.8-103.1 -36.1 74.8 17.3 43.1 18 13 A Q E < -G 14 0C 28 -4,-2.6 -4,-3.8 295,-0.0 2,-0.5 -0.986 56.2-179.0-127.0 128.4 71.6 17.9 45.0 19 14 A Y E +G 13 0C 7 -2,-0.4 17,-0.4 -6,-0.2 2,-0.3 -0.992 18.8 163.7-122.6 117.9 68.3 19.2 43.5 20 15 A Y E -G 12 0C 19 -8,-1.8 -8,-2.8 -2,-0.5 15,-0.2 -0.963 20.0-162.9-138.5 153.4 65.4 19.6 46.0 21 16 A G E -H 34 0D 4 13,-2.8 13,-3.2 -2,-0.3 2,-0.4 -0.601 28.5-100.0-119.1-174.5 62.0 21.3 46.2 22 17 A E E +H 33 0D 106 -12,-0.4 77,-0.5 11,-0.2 2,-0.3 -0.927 31.5 176.2-119.8 137.1 59.7 22.2 49.1 23 18 A I E -H 32 0D 3 9,-1.9 9,-2.6 -2,-0.4 2,-0.4 -0.901 22.2-133.5-128.8 157.2 56.6 20.4 50.4 24 19 A G E -HI 31 97D 5 73,-2.0 73,-2.7 -2,-0.3 2,-0.5 -0.957 15.6-164.6-116.7 129.1 54.3 21.2 53.4 25 20 A I E > -HI 30 96D 0 5,-2.7 5,-1.6 -2,-0.4 71,-0.2 -0.975 48.6 -4.1-117.9 127.0 53.2 18.5 55.9 26 21 A G T 5S- 0 0 2 69,-2.6 42,-0.1 -2,-0.5 68,-0.1 -0.131 89.8 -46.0 93.4 173.7 50.4 19.1 58.4 27 22 A T T 5S+ 0 0 57 1,-0.2 42,-3.1 2,-0.1 43,-0.3 -0.985 135.3 28.0-122.0 107.0 47.9 21.8 59.6 28 23 A P T 5S- 0 0 89 0, 0.0 -1,-0.2 0, 0.0 42,-0.1 0.673 119.5-109.7 -73.0 158.4 49.6 24.3 60.0 29 24 A P T 5 - 0 0 82 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.294 23.7-157.1 -64.6 140.3 52.2 23.3 57.4 30 25 A Q E < -H 25 0D 24 -5,-1.6 -5,-2.7 -4,-0.0 2,-0.3 -0.992 25.2-136.1-111.4 114.5 55.7 22.2 58.5 31 26 A T E -H 24 0D 60 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.640 22.6-173.3 -84.4 140.5 57.9 22.8 55.4 32 27 A F E -H 23 0D 0 -9,-2.6 -9,-1.9 -2,-0.3 2,-0.6 -0.955 26.8-129.1-130.6 146.6 60.6 20.3 54.3 33 28 A K E -H 22 0D 82 -2,-0.3 91,-2.9 -11,-0.2 92,-1.9 -0.857 44.0-177.4 -91.0 119.6 63.3 20.4 51.6 34 29 A V E -Hj 21 125D 0 -13,-3.2 -13,-2.8 -2,-0.6 2,-0.4 -0.973 30.6-128.7-131.1 146.9 62.7 17.2 49.6 35 30 A V E - j 0 126D 10 90,-1.7 92,-3.2 -2,-0.3 2,-1.1 -0.777 21.2-137.8 -89.1 130.1 64.3 15.2 46.7 36 31 A F E - j 0 127D 3 -2,-0.4 2,-0.6 -17,-0.4 92,-0.2 -0.805 32.9-167.8 -91.5 93.4 61.7 14.3 44.0 37 32 A D E > - j 0 128D 15 90,-2.3 92,-3.9 -2,-1.1 3,-0.8 -0.828 29.9-179.2 -95.0 113.0 63.1 10.7 43.5 38 33 A T T 3 S+ 0 0 3 -2,-0.6 159,-0.5 91,-0.2 93,-0.2 0.652 85.3 67.0 -82.2 -14.2 62.0 8.5 40.5 39 34 A G T 3 S+ 0 0 22 91,-0.1 2,-0.3 157,-0.1 -1,-0.2 0.403 106.6 37.7 -83.7 -2.1 64.3 5.8 41.9 40 35 A S < - 0 0 12 -3,-0.8 90,-2.7 87,-0.1 89,-0.4 -0.913 61.0-152.3-144.4 164.6 62.1 5.2 45.0 41 36 A S + 0 0 2 93,-0.4 2,-0.3 -2,-0.3 101,-0.2 0.416 63.3 92.2-125.0 1.5 58.3 5.3 45.9 42 37 A N - 0 0 9 92,-0.2 2,-0.4 99,-0.1 86,-0.2 -0.771 61.3-141.7-102.4 143.7 58.1 6.3 49.5 43 38 A V + 0 0 3 63,-0.4 65,-2.1 -2,-0.3 2,-0.3 -0.836 34.1 164.5 -94.7 135.2 57.6 9.8 50.9 44 39 A W E -kL 108 126D 0 82,-2.4 82,-2.4 -2,-0.4 65,-0.2 -0.972 19.4-179.9-155.8 146.2 59.6 10.4 54.2 45 40 A V E -k 109 0D 0 63,-2.0 65,-2.5 -2,-0.3 80,-0.1 -0.948 44.9 -87.2-136.5 155.1 60.9 13.3 56.4 46 41 A P E -k 110 0D 0 0, 0.0 17,-2.7 0, 0.0 2,-0.3 -0.393 50.5-127.8 -65.2 143.1 63.0 13.2 59.7 47 42 A S B > -o 63 0E 0 63,-2.9 3,-1.7 15,-0.3 17,-0.2 -0.680 14.0-130.3 -95.2 151.7 60.7 12.8 62.8 48 43 A S T 3 S+ 0 0 26 15,-3.0 16,-0.1 1,-0.3 -1,-0.1 0.857 112.6 67.1 -61.8 -28.5 60.5 14.9 66.0 49 44 A K T 3 S+ 0 0 106 14,-0.4 2,-0.4 2,-0.1 -1,-0.3 0.206 75.9 113.6 -74.7 9.5 60.8 11.3 67.5 50 45 A a S < S- 0 0 3 -3,-1.7 62,-0.1 60,-0.1 61,-0.1 -0.762 76.4-109.6 -89.0 132.3 64.4 10.9 66.2 51 46 A S > - 0 0 57 60,-0.7 3,-2.0 -2,-0.4 6,-0.3 -0.356 15.1-130.4 -62.4 135.6 67.1 10.7 68.9 52 47 A R T 3 S+ 0 0 144 1,-0.3 -1,-0.1 5,-0.1 6,-0.1 0.396 104.6 74.4 -67.6 2.4 69.4 13.8 69.2 53 47AA L T 3 S+ 0 0 156 1,-0.1 2,-1.1 4,-0.0 -1,-0.3 0.682 76.3 79.4 -86.9 -23.8 72.3 11.3 69.1 54 47BA Y S X> S- 0 0 86 -3,-2.0 3,-1.0 1,-0.2 4,-0.8 -0.812 75.6-161.3 -82.5 98.0 71.7 10.9 65.3 55 48 A T H 3> S+ 0 0 70 -2,-1.1 4,-1.3 1,-0.2 3,-0.3 0.758 84.1 70.2 -57.1 -26.7 73.5 14.1 64.4 56 49 A A H >4 S+ 0 0 0 57,-0.6 3,-0.5 1,-0.2 -1,-0.2 0.905 98.0 50.3 -55.3 -43.5 71.7 14.0 61.0 57 50 A a H X4 S+ 0 0 1 -3,-1.0 3,-0.9 56,-0.3 -1,-0.2 0.790 103.2 58.2 -67.5 -30.6 68.5 14.8 62.9 58 51 A V H 3< S+ 0 0 81 -4,-0.8 -1,-0.2 -3,-0.3 -2,-0.2 0.836 110.4 44.5 -67.3 -33.1 70.1 17.8 64.7 59 52 A Y T << S+ 0 0 158 -4,-1.3 2,-0.3 -3,-0.5 -1,-0.2 0.160 108.8 67.8 -98.9 15.0 70.9 19.4 61.3 60 53 A H S < S- 0 0 20 -3,-0.9 2,-0.3 64,-0.0 64,-0.1 -0.958 88.3 -96.7-137.4 154.6 67.4 18.8 59.6 61 54 A K - 0 0 89 -2,-0.3 2,-0.3 -28,-0.1 -2,-0.1 -0.514 43.1-149.1 -68.4 125.2 63.8 19.9 59.9 62 55 A L - 0 0 36 -2,-0.3 2,-0.6 -17,-0.1 -15,-0.3 -0.782 11.0-122.8-100.9 143.7 61.9 17.4 62.0 63 56 A F B -o 47 0E 0 -17,-2.7 -15,-3.0 -2,-0.3 2,-0.7 -0.765 21.4-162.9 -85.6 121.6 58.1 16.5 61.7 64 57 A D > - 0 0 47 -2,-0.6 3,-1.6 -17,-0.2 4,-0.3 -0.899 7.7-171.8-107.5 101.3 56.2 17.1 64.9 65 58 A A G > S+ 0 0 5 -2,-0.7 3,-1.3 1,-0.3 6,-0.3 0.792 83.9 66.1 -60.7 -30.1 52.9 15.2 64.7 66 59 A S G 3 S+ 0 0 94 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.532 99.9 51.4 -70.9 -9.0 51.7 17.0 68.0 67 60 A D G < S+ 0 0 98 -3,-1.6 2,-0.5 -39,-0.0 -1,-0.3 0.414 95.9 84.7-103.3 -5.3 51.8 20.4 66.2 68 61 A S < - 0 0 13 -3,-1.3 3,-0.3 -4,-0.3 -42,-0.1 -0.885 54.7-168.9-105.2 125.2 49.6 19.1 63.3 69 62 A S S S+ 0 0 106 -42,-3.1 -1,-0.1 -2,-0.5 -3,-0.0 0.520 90.4 53.5 -84.7 -5.9 45.8 19.1 63.7 70 63 A S S S+ 0 0 20 -43,-0.3 -1,-0.2 -42,-0.1 -44,-0.1 0.440 79.7 123.2-106.9 -5.4 45.4 16.9 60.5 71 64 A Y - 0 0 55 -3,-0.3 2,-0.4 -6,-0.3 23,-0.2 -0.308 42.2-164.0 -61.6 133.8 47.8 14.1 61.6 72 65 A K E -M 93 0D 124 21,-3.3 21,-2.4 -2,-0.1 -2,-0.0 -0.987 21.0-122.2-120.9 130.0 46.4 10.5 61.6 73 66 A H E +M 92 0D 141 -2,-0.4 19,-0.1 19,-0.2 18,-0.0 -0.349 44.3 147.0 -71.0 150.2 48.3 7.8 63.5 74 67 A N E - 0 0 68 17,-0.6 18,-0.2 -2,-0.0 -1,-0.1 0.188 20.8-171.8-140.4 -68.6 49.6 4.6 61.9 75 68 A G E + 0 0 30 16,-3.1 17,-0.1 1,-0.3 2,-0.1 0.387 24.1 152.2 87.8 -4.2 52.9 3.5 63.5 76 69 A T E - 0 0 75 15,-0.1 15,-2.6 14,-0.1 -1,-0.3 -0.406 50.8-110.6 -59.9 135.9 53.8 0.6 61.1 77 70 A E E -M 90 0D 170 13,-0.2 2,-0.4 -2,-0.1 13,-0.3 -0.368 35.6-167.7 -71.7 143.4 57.7 0.2 61.0 78 71 A L E -M 89 0D 5 11,-2.3 11,-2.4 31,-0.1 2,-0.5 -0.996 13.1-171.7-139.2 129.3 59.4 1.1 57.8 79 72 A T E -M 88 0D 47 -2,-0.4 2,-0.6 9,-0.2 9,-0.2 -0.994 7.2-165.7-124.4 118.0 63.0 0.5 56.7 80 73 A L E -M 87 0D 3 7,-3.5 7,-3.0 -2,-0.5 2,-0.8 -0.957 5.4-164.5-111.2 109.5 64.2 2.2 53.5 81 74 A R E +M 86 0D 180 -2,-0.6 5,-0.2 5,-0.2 2,-0.2 -0.852 13.1 172.1-100.6 95.1 67.4 0.7 52.1 82 75 A Y - 0 0 51 3,-1.6 3,-0.2 -2,-0.8 -42,-0.0 -0.480 42.0-119.1 -90.7 169.7 69.1 2.9 49.6 83 76 A S S S+ 0 0 71 1,-0.2 217,-0.1 -2,-0.2 3,-0.1 0.528 112.6 55.9 -95.6 2.9 72.5 1.8 48.5 84 77 A T S S- 0 0 95 1,-0.4 2,-0.2 215,-0.1 -1,-0.2 0.568 129.6 -40.8 -97.5 -18.7 74.1 5.1 49.7 85 78 A G - 0 0 18 -3,-0.2 -3,-1.6 32,-0.1 -1,-0.4 -0.906 62.3 -98.1 164.7 172.5 72.7 4.5 53.2 86 79 A T E -M 81 0D 55 -2,-0.2 2,-0.4 -5,-0.2 -5,-0.2 -0.943 21.2-169.2-127.7 140.8 69.6 3.3 55.2 87 80 A V E -M 80 0D 1 -7,-3.0 -7,-3.5 -2,-0.4 2,-0.3 -0.957 7.1-179.0-123.4 143.9 66.7 5.0 57.0 88 81 A S E +MN 79 112D 19 24,-1.5 24,-2.2 -2,-0.4 23,-2.0 -0.979 21.8 113.8-140.6 151.9 64.1 3.6 59.3 89 82 A G E -MN 78 110D 8 -11,-2.4 -11,-2.3 -2,-0.3 2,-0.3 -0.795 54.8 -72.7-172.8-139.4 61.1 4.9 61.2 90 83 A F E -MN 77 109D 31 19,-1.8 19,-3.4 -13,-0.3 -13,-0.2 -0.949 42.0 -93.7-143.6 161.3 57.3 4.4 61.2 91 84 A L E + N 0 108D 11 -15,-2.6 -16,-3.1 -2,-0.3 -17,-0.6 -0.494 37.8 173.2 -82.9 141.7 54.3 5.4 59.1 92 85 A S E -MN 73 107D 0 15,-3.2 15,-3.0 -18,-0.2 2,-0.4 -0.969 21.3-138.4-140.6 154.5 52.1 8.5 59.6 93 86 A Q E +MN 72 106D 50 -21,-2.4 -21,-3.3 -2,-0.3 2,-0.3 -0.965 37.0 135.7-118.2 132.7 49.3 10.1 57.6 94 87 A D E - N 0 105D 0 11,-2.2 11,-3.1 -2,-0.4 2,-0.5 -0.922 56.5 -75.7-156.6 178.0 48.9 13.8 57.1 95 88 A I E - 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