==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 12-APR-03 1P1I . COMPND 2 MOLECULE: INOSITOL-3-PHOSPHATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SACCHAROMYCES CEREVISIAE; . AUTHOR X.JIN,J.H.GEIGER . 1004 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 39458.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 711 70.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 79 7.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 135 13.4 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 . 9 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.3 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 . 101 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 101 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 235 23.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 16 1.6 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 0 2 2 3 2 1 0 1 3 1 0 1 3 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 9 2 6 1 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 PARALLEL BRIDGES PER LADDER . 6 2 2 1 2 1 1 2 0 0 2 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 0 0 0 0 2 2 1 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 9 A I 0 0 201 0, 0.0 2,-0.4 0, 0.0 123,-0.0 0.000 360.0 360.0 360.0 140.6 -31.9 17.9 28.3 2 10 A T + 0 0 45 541,-0.1 2,-0.3 2,-0.0 541,-0.2 -0.840 360.0 158.3-106.7 139.8 -28.5 17.6 29.9 3 11 A S E -a 543 0A 54 539,-0.5 541,-1.5 -2,-0.4 2,-0.4 -0.968 30.7-128.3-152.5 163.8 -27.4 19.0 33.2 4 12 A V E -a 544 0A 20 120,-0.6 2,-0.7 121,-0.4 541,-0.2 -0.975 7.2-161.6-123.5 131.9 -24.8 18.5 35.9 5 13 A K E -a 545 0A 107 539,-2.6 541,-1.5 -2,-0.4 2,-0.6 -0.869 13.6-163.1-111.7 94.8 -25.4 18.0 39.6 6 14 A V E -a 546 0A 22 -2,-0.7 2,-1.3 539,-0.2 541,-0.2 -0.699 12.7-142.4 -80.9 118.3 -22.1 18.8 41.4 7 15 A V + 0 0 85 539,-2.6 2,-0.3 -2,-0.6 -1,-0.1 -0.691 53.0 120.6 -86.1 94.5 -22.2 17.3 44.9 8 16 A T - 0 0 35 -2,-1.3 3,-0.2 3,-0.2 486,-0.0 -0.942 59.7-142.5-147.4 161.8 -20.3 20.0 47.0 9 17 A D S S+ 0 0 124 -2,-0.3 484,-0.1 1,-0.1 -2,-0.0 0.349 83.7 95.5-107.8 0.3 -21.1 22.2 49.9 10 18 A K S S+ 0 0 78 483,-0.1 11,-3.7 1,-0.1 2,-0.3 0.562 94.2 32.3 -66.7 -6.9 -19.1 25.1 48.4 11 19 A C E -H 20 0B 15 9,-0.3 2,-0.3 -3,-0.2 9,-0.3 -0.993 63.5-178.5-155.9 146.3 -22.5 26.3 47.0 12 20 A T E -H 19 0B 85 7,-2.2 7,-3.4 -2,-0.3 2,-0.4 -0.909 25.3-111.9-139.8 165.7 -26.2 26.4 47.8 13 21 A Y E +H 18 0B 151 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.858 27.9 167.6-108.7 132.2 -29.5 27.5 46.3 14 22 A K S S- 0 0 134 3,-2.8 4,-0.0 -2,-0.4 -2,-0.0 -0.717 73.8 -31.1-142.7 88.6 -31.8 30.3 47.6 15 23 A D S S- 0 0 125 -2,-0.3 37,-0.1 1,-0.2 3,-0.1 1.000 123.9 -39.3 68.1 73.0 -34.6 31.4 45.3 16 24 A N S S+ 0 0 103 1,-0.2 36,-3.6 36,-0.1 37,-0.6 0.740 117.5 119.7 49.6 22.1 -33.2 30.9 41.7 17 25 A E E - I 0 51B 43 34,-0.2 -3,-2.8 35,-0.2 2,-0.6 -0.981 53.1-157.1-120.9 122.5 -29.9 32.1 43.2 18 26 A L E -HI 13 50B 1 32,-2.7 32,-2.7 -2,-0.5 2,-0.6 -0.904 9.9-162.9-101.2 119.0 -26.9 29.9 43.2 19 27 A L E +HI 12 49B 39 -7,-3.4 -7,-2.2 -2,-0.6 2,-0.4 -0.912 11.6 178.5-107.4 118.2 -24.4 30.9 45.9 20 28 A T E -HI 11 48B 1 28,-2.6 28,-4.0 -2,-0.6 2,-0.3 -0.959 19.2-147.5-125.4 138.1 -20.9 29.5 45.6 21 29 A K E + I 0 47B 121 -11,-3.7 2,-0.3 -2,-0.4 26,-0.2 -0.702 22.7 179.6 -95.8 150.1 -17.8 30.1 47.7 22 30 A Y E - I 0 46B 42 24,-2.0 24,-2.0 -2,-0.3 2,-0.9 -0.942 26.4-145.3-157.1 133.5 -14.4 30.1 46.0 23 31 A S E - I 0 45B 45 -2,-0.3 2,-0.8 22,-0.2 22,-0.2 -0.823 20.0-155.6-103.5 100.1 -10.8 30.6 47.1 24 32 A Y E - I 0 44B 3 20,-2.4 20,-0.5 -2,-0.9 2,-0.5 -0.638 11.6-165.2 -77.6 108.8 -9.0 32.4 44.3 25 33 A E E + I 0 43B 81 -2,-0.8 18,-0.2 18,-0.2 2,-0.2 -0.849 21.2 147.0-102.2 128.4 -5.3 31.6 44.6 26 34 A N E - I 0 42B 19 16,-1.6 16,-1.9 -2,-0.5 2,-0.3 -0.485 31.8-131.9-133.0-158.1 -2.7 33.6 42.7 27 35 A A E - I 0 41B 2 14,-0.3 591,-2.0 -2,-0.2 2,-0.4 -0.919 6.2-136.0-166.8 139.7 0.9 34.6 43.4 28 36 A V E -jI 618 40B 49 12,-3.2 12,-3.1 -2,-0.3 2,-0.4 -0.868 22.0-153.2-105.0 136.0 3.0 37.8 43.3 29 37 A V E - I 0 39B 7 589,-2.4 2,-0.3 -2,-0.4 591,-0.2 -0.872 12.4-178.0-114.8 141.9 6.4 37.8 41.8 30 38 A T E - I 0 38B 76 8,-0.7 8,-1.4 -2,-0.4 2,-0.4 -0.799 17.2-133.7-126.7 167.8 9.5 40.0 42.4 31 39 A K E - I 0 37B 113 -2,-0.3 2,-0.3 6,-0.2 6,-0.2 -0.988 12.5-137.8-130.9 138.1 13.0 40.2 41.0 32 40 A T > - 0 0 48 4,-1.5 2,-3.5 -2,-0.4 3,-2.8 -0.653 29.8-110.0 -94.1 147.4 16.3 40.5 42.7 33 41 A A T 3 S+ 0 0 108 1,-0.3 -1,-0.1 -2,-0.3 -2,-0.0 -0.385 119.8 47.2 -71.5 64.7 19.2 42.8 41.6 34 42 A S T 3 S- 0 0 97 -2,-3.5 -1,-0.3 2,-0.1 -3,-0.0 0.196 130.7 -79.9 175.4 4.1 21.0 39.6 40.7 35 43 A G S < S+ 0 0 25 -3,-2.8 2,-0.3 1,-0.2 475,-0.2 0.978 79.1 132.7 80.5 75.7 18.4 37.7 38.7 36 44 A R - 0 0 92 -4,-0.5 -4,-1.5 473,-0.1 2,-0.5 -0.987 46.0-134.4-151.6 154.9 15.9 35.9 41.1 37 45 A F E -Ik 31 511B 11 473,-1.9 475,-2.5 -2,-0.3 2,-1.0 -0.954 10.0-162.9-118.5 116.7 12.2 35.6 41.4 38 46 A D E -Ik 30 512B 44 -8,-1.4 2,-0.7 -2,-0.5 -8,-0.7 -0.819 14.5-166.4-100.2 97.1 10.7 36.0 44.9 39 47 A V E -Ik 29 513B 0 -2,-1.0 475,-2.6 473,-0.8 -10,-0.2 -0.748 7.4-175.6 -89.9 110.0 7.2 34.4 44.5 40 48 A T E -I 28 0B 66 -12,-3.1 -12,-3.2 -2,-0.7 475,-0.1 -0.916 23.5-129.3-108.8 114.7 4.9 35.2 47.4 41 49 A P E -I 27 0B 39 0, 0.0 2,-0.3 0, 0.0 -14,-0.3 0.022 19.5-155.8 -54.5 166.6 1.5 33.3 47.1 42 50 A T E -I 26 0B 51 -16,-1.9 -16,-1.6 -15,-0.0 2,-0.3 -0.988 9.7-175.1-146.5 146.2 -1.9 35.1 47.4 43 51 A V E +I 25 0B 78 -2,-0.3 2,-0.3 -18,-0.2 -18,-0.2 -0.976 5.7 171.3-141.4 153.9 -5.4 33.9 48.4 44 52 A Q E -I 24 0B 48 -20,-0.5 -20,-2.4 -2,-0.3 2,-0.3 -0.826 19.8-143.3-166.9 121.0 -8.7 35.6 48.5 45 53 A D E +IL 23 438B 59 393,-0.6 393,-3.3 -2,-0.3 2,-0.3 -0.632 20.8 175.8 -94.3 150.7 -12.1 34.2 49.1 46 54 A Y E -IL 22 437B 21 -24,-2.0 -24,-2.0 391,-0.3 2,-0.4 -0.909 26.5-137.2-141.7 169.1 -15.3 35.2 47.4 47 55 A V E -IL 21 436B 18 389,-2.4 389,-2.9 -2,-0.3 2,-0.4 -0.993 23.3-153.5-131.3 119.9 -19.0 34.2 47.2 48 56 A F E -IL 20 435B 1 -28,-4.0 -28,-2.6 -2,-0.4 2,-0.5 -0.779 2.6-157.7 -98.9 141.1 -20.5 34.2 43.8 49 57 A K E -IL 19 434B 55 385,-4.4 385,-2.9 -2,-0.4 2,-0.6 -0.969 6.0-168.9-120.7 114.0 -24.2 34.7 43.2 50 58 A L E -IL 18 433B 0 -32,-2.7 -32,-2.7 -2,-0.5 2,-1.0 -0.924 20.0-138.8-106.9 122.1 -25.6 33.4 40.0 51 59 A D E -I 17 0B 60 381,-2.1 -34,-0.2 -2,-0.6 -35,-0.1 -0.717 18.8-163.1 -77.9 103.4 -29.1 34.6 39.2 52 60 A L + 0 0 38 -36,-3.6 2,-1.1 -2,-1.0 -1,-0.2 0.705 63.8 88.3 -64.8 -24.2 -30.5 31.3 37.9 53 61 A K - 0 0 138 -37,-0.6 -1,-0.1 379,-0.1 3,-0.1 -0.679 65.8-163.6 -84.5 103.1 -33.5 32.7 36.1 54 62 A K - 0 0 83 -2,-1.1 74,-0.1 1,-0.1 -2,-0.1 -0.478 31.4 -88.6 -82.3 154.1 -32.4 33.6 32.6 55 63 A P - 0 0 21 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.328 25.9-139.7 -62.4 142.6 -34.4 35.9 30.3 56 64 A E S S+ 0 0 165 1,-0.3 2,-0.3 73,-0.1 172,-0.1 0.792 93.2 19.1 -73.9 -27.4 -37.1 34.1 28.2 57 65 A K S S- 0 0 87 170,-0.1 2,-0.5 78,-0.0 173,-0.5 -0.989 76.2-151.0-142.4 132.9 -36.2 36.4 25.3 58 66 A L E -o 134 0C 0 75,-2.2 77,-2.3 -2,-0.3 173,-0.2 -0.935 17.2-130.5-111.4 124.4 -32.9 38.4 24.9 59 67 A G E -op 135 231C 0 171,-2.7 173,-1.5 -2,-0.5 2,-0.4 -0.474 22.1-169.6 -73.0 140.6 -33.0 41.6 22.9 60 68 A I E -op 136 232C 0 75,-2.2 77,-2.7 171,-0.2 2,-0.6 -0.970 7.0-174.5-135.0 117.3 -30.2 42.0 20.3 61 69 A M E -op 137 233C 0 171,-2.3 173,-1.3 -2,-0.4 2,-0.4 -0.898 11.2-165.5-118.0 104.4 -29.6 45.3 18.6 62 70 A L E > -op 138 234C 0 75,-2.5 77,-1.9 -2,-0.6 2,-1.0 -0.721 16.4-149.4 -92.6 131.6 -27.0 45.1 15.8 63 71 A I E 3 S+op 139 235C 3 171,-2.0 173,-2.4 -2,-0.4 77,-0.2 -0.847 98.6 34.9 -98.5 98.6 -25.3 48.1 14.2 64 72 A G T > S+ 0 0 5 75,-2.2 3,-2.4 -2,-1.0 6,-0.6 0.470 73.8 157.7 125.3 23.6 -24.7 46.8 10.8 65 73 A L T < S+ 0 0 0 74,-1.8 9,-0.2 -3,-0.9 75,-0.1 0.704 71.8 51.5 -48.8 -25.7 -27.9 44.8 10.8 66 74 A G T 3 S+ 0 0 0 73,-0.3 -1,-0.3 4,-0.1 87,-0.1 0.552 92.6 93.1 -94.7 -6.0 -27.9 44.7 7.0 67 75 A G S <> S- 0 0 18 -3,-2.4 4,-2.5 169,-0.1 5,-0.3 0.052 96.3 -85.9 -73.9-172.0 -24.3 43.5 6.5 68 76 A N H > S+ 0 0 15 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.950 128.7 40.8 -62.2 -51.1 -23.1 40.0 6.0 69 77 A N H > S+ 0 0 28 167,-0.2 4,-2.8 2,-0.2 5,-0.2 0.946 116.3 50.3 -63.1 -49.7 -22.9 39.2 9.8 70 78 A G H > S+ 0 0 0 -6,-0.6 4,-1.8 166,-0.3 -2,-0.2 0.918 116.5 38.7 -55.3 -50.5 -26.1 41.0 10.6 71 79 A S H X S+ 0 0 1 -4,-2.5 4,-2.6 -7,-0.2 -1,-0.2 0.914 115.8 52.1 -68.0 -44.9 -28.2 39.3 8.0 72 80 A T H X S+ 0 0 1 -4,-2.4 4,-3.3 -5,-0.3 -2,-0.2 0.895 106.9 54.6 -58.5 -42.8 -26.6 35.9 8.5 73 81 A L H X S+ 0 0 0 -4,-2.8 4,-2.7 2,-0.2 5,-0.2 0.970 110.9 43.2 -55.9 -58.2 -27.2 36.1 12.2 74 82 A V H X S+ 0 0 8 -4,-1.8 4,-2.6 2,-0.2 5,-0.3 0.913 113.3 54.5 -55.0 -43.1 -30.9 36.7 11.8 75 83 A A H X S+ 0 0 0 -4,-2.6 4,-3.1 1,-0.2 5,-0.2 0.981 109.8 46.5 -53.4 -60.2 -30.9 34.0 9.1 76 84 A S H X S+ 0 0 0 -4,-3.3 4,-3.1 1,-0.2 5,-0.3 0.904 112.6 48.4 -50.1 -52.8 -29.3 31.5 11.5 77 85 A V H X S+ 0 0 4 -4,-2.7 4,-3.9 1,-0.2 5,-0.3 0.952 114.8 44.8 -55.5 -52.9 -31.6 32.2 14.4 78 86 A L H X S+ 0 0 35 -4,-2.6 4,-2.3 -5,-0.2 -1,-0.2 0.939 114.8 49.1 -54.9 -51.2 -34.8 32.0 12.3 79 87 A A H X>S+ 0 0 0 -4,-3.1 5,-2.7 -5,-0.3 4,-0.6 0.931 118.7 38.5 -54.6 -51.5 -33.6 28.8 10.6 80 88 A N H ><5S+ 0 0 16 -4,-3.1 3,-0.6 -5,-0.2 -2,-0.2 0.899 112.7 55.8 -68.1 -44.7 -32.6 27.1 13.9 81 89 A K H 3<5S+ 0 0 97 -4,-3.9 -1,-0.2 -5,-0.3 -2,-0.2 0.871 121.0 31.2 -57.8 -35.3 -35.6 28.5 15.8 82 90 A H H 3<5S- 0 0 104 -4,-2.3 -1,-0.2 -5,-0.3 -2,-0.2 0.379 103.4-121.4-107.0 4.8 -37.9 26.9 13.2 83 91 A N T <<5 - 0 0 120 -4,-0.6 2,-1.7 -3,-0.6 -3,-0.2 0.953 40.1-177.1 55.2 49.1 -35.9 23.9 12.1 84 92 A V < - 0 0 31 -5,-2.7 -1,-0.2 -6,-0.2 79,-0.1 -0.594 8.3-161.7 -82.6 81.4 -36.0 25.2 8.6 85 93 A E - 0 0 83 -2,-1.7 2,-0.3 -3,-0.2 9,-0.2 -0.178 11.9-164.4 -57.5 159.7 -34.2 22.4 6.8 86 94 A F B -U 93 0D 0 7,-1.8 7,-3.3 5,-0.1 2,-0.3 -0.981 16.3-106.0-150.2 160.9 -32.9 23.3 3.4 87 95 A Q + 0 0 87 -2,-0.3 72,-0.4 5,-0.3 73,-0.3 -0.625 37.4 157.8 -92.9 145.2 -31.6 21.9 0.1 88 96 A T > - 0 0 18 3,-0.3 3,-2.0 -2,-0.3 811,-0.0 -0.894 58.3 -88.5-151.0 176.1 -28.0 21.7 -1.1 89 97 A K T 3 S+ 0 0 182 1,-0.3 3,-0.1 -2,-0.3 -1,-0.1 0.893 131.0 50.2 -58.9 -38.1 -25.8 19.8 -3.6 90 98 A E T 3 S- 0 0 127 1,-0.3 -1,-0.3 809,-0.1 2,-0.2 0.343 123.5-108.9 -81.7 5.9 -25.1 17.4 -0.7 91 99 A G < - 0 0 25 -3,-2.0 2,-0.5 2,-0.0 -3,-0.3 -0.513 64.8 -9.7 102.2-170.9 -28.8 17.2 -0.0 92 100 A V - 0 0 66 -5,-0.2 2,-0.3 -2,-0.2 -5,-0.3 -0.548 67.4-161.3 -71.0 117.4 -31.3 18.4 2.6 93 101 A K B -U 86 0D 32 -7,-3.3 -7,-1.8 -2,-0.5 -2,-0.0 -0.712 14.0-129.7-102.5 151.8 -29.3 19.8 5.5 94 102 A Q - 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