==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-JUL-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 21-SEP-09 3JXV . COMPND 2 MOLECULE: 70 KDA PEPTIDYL-PROLYL ISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: TRITICUM AESTIVUM; . AUTHOR O.DYM,A.BREIMAN,ISRAEL STRUCTURAL PROTEOMICS CENTER (ISPC) . 237 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12720.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 173 73.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 92 38.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 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 . 27 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 24 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 13 5.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.3 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 PARALLEL BRIDGES PER LADDER . 3 1 2 2 1 3 0 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 0 0 0 1 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 1 148 A T 0 0 148 0, 0.0 2,-0.2 0, 0.0 16,-0.1 0.000 360.0 360.0 360.0 147.3 28.6 22.0 83.3 2 149 A S + 0 0 46 14,-0.3 14,-2.0 13,-0.0 2,-0.4 -0.448 360.0 173.8 -74.5 135.6 27.5 18.4 82.4 3 150 A V E -A 15 0A 70 12,-0.2 2,-0.5 -2,-0.2 12,-0.3 -0.948 11.4-161.8-144.2 114.7 30.0 16.1 80.7 4 151 A R E -A 14 0A 122 10,-2.7 10,-2.9 -2,-0.4 2,-1.6 -0.865 23.4-147.1-110.7 138.2 29.3 12.5 80.0 5 152 A D E > +A 13 0A 55 -2,-0.5 3,-0.7 8,-0.2 8,-0.2 -0.683 31.9 175.2 -90.4 84.4 31.6 9.6 79.3 6 153 A I T 3 S+ 0 0 23 -2,-1.6 -1,-0.2 6,-1.0 7,-0.1 0.738 75.4 44.1 -75.4 -23.4 28.9 8.2 77.2 7 154 A A T 3 S- 0 0 16 5,-0.7 -1,-0.3 -3,-0.2 6,-0.1 0.604 103.7-130.4 -90.1 -15.8 31.1 5.3 75.9 8 155 A K S < S+ 0 0 177 -3,-0.7 -2,-0.1 4,-0.3 5,-0.1 0.852 90.5 90.3 66.0 41.0 32.4 4.7 79.5 9 156 A D S S- 0 0 98 3,-0.2 4,-0.1 0, 0.0 -3,-0.1 0.361 104.6-111.7-135.9 -19.6 35.8 4.7 77.9 10 157 A G S S+ 0 0 12 2,-0.3 3,-0.2 73,-0.0 73,-0.1 0.346 93.3 119.0 68.5 -4.2 37.0 8.3 78.0 11 158 A G S S+ 0 0 5 1,-0.2 72,-2.6 71,-0.1 2,-0.4 0.896 79.0 14.7 -54.9 -45.7 36.4 7.5 74.2 12 159 A I E - B 0 82A 0 70,-0.2 -6,-1.0 2,-0.0 -5,-0.7 -0.961 65.4-168.2-137.5 124.3 33.7 10.2 73.9 13 160 A F E -AB 5 81A 76 68,-2.5 68,-2.2 -2,-0.4 2,-0.6 -0.943 10.4-157.8-109.4 123.7 33.0 12.9 76.3 14 161 A K E -AB 4 80A 8 -10,-2.9 -10,-2.7 -2,-0.6 2,-0.6 -0.848 4.2-163.7 -97.4 127.5 29.8 14.8 75.6 15 162 A K E -AB 3 79A 85 64,-2.9 64,-1.8 -2,-0.6 2,-0.6 -0.928 16.3-135.4-113.1 119.2 29.6 18.3 77.1 16 163 A I E + B 0 78A 33 -14,-2.0 -14,-0.3 -2,-0.6 62,-0.2 -0.607 31.1 166.4 -79.5 112.7 26.1 19.8 77.3 17 164 A L E S+ 0 0 100 60,-2.6 2,-0.3 -2,-0.6 61,-0.2 0.645 77.2 17.8 -92.3 -24.7 26.0 23.4 76.1 18 165 A K E S- B 0 77A 110 59,-1.9 59,-2.5 0, 0.0 -1,-0.4 -0.951 82.3-128.0-150.4 124.9 22.2 23.6 75.8 19 166 A E - 0 0 143 -2,-0.3 2,-0.1 57,-0.2 53,-0.0 -0.504 25.8-130.9 -72.9 144.8 19.8 21.2 77.5 20 167 A G - 0 0 10 -2,-0.2 2,-0.3 1,-0.1 55,-0.2 -0.333 23.0 -97.7 -90.8 178.1 17.2 19.6 75.4 21 168 A D B S-F 74 0B 95 53,-3.4 53,-0.7 -2,-0.1 55,-0.1 -0.657 72.7 -3.1 -94.8 147.0 13.5 19.2 76.0 22 169 A K S S- 0 0 130 -2,-0.3 -2,-0.1 1,-0.2 51,-0.0 -0.202 82.9 -78.6 87.7-163.9 11.6 16.3 77.5 23 170 A W S S+ 0 0 214 2,-0.0 -1,-0.2 50,-0.0 2,-0.1 0.538 88.1 104.4-112.3 -12.0 12.6 12.8 78.6 24 171 A E - 0 0 107 -3,-0.1 50,-0.5 50,-0.0 -3,-0.0 -0.437 41.9-175.2 -83.8 144.7 12.9 11.0 75.3 25 172 A N - 0 0 64 48,-0.1 48,-0.1 -2,-0.1 45,-0.1 -0.954 34.9-101.1-120.3 152.0 16.2 10.1 73.5 26 173 A P - 0 0 3 0, 0.0 2,-0.2 0, 0.0 46,-0.1 -0.383 35.2-144.5 -70.9 160.7 16.4 8.5 70.1 27 174 A K > - 0 0 147 92,-0.1 3,-2.2 44,-0.1 29,-0.4 -0.625 33.5 -83.2-121.9 167.8 17.1 4.7 69.6 28 175 A D T 3 S+ 0 0 69 1,-0.3 29,-2.9 -2,-0.2 30,-0.3 0.775 123.9 43.1 -43.6 -44.3 18.9 2.6 67.1 29 176 A P T 3 S+ 0 0 17 0, 0.0 -1,-0.3 0, 0.0 91,-0.1 0.678 92.3 106.1 -82.5 -5.9 16.2 2.4 64.5 30 177 A D < - 0 0 5 -3,-2.2 26,-2.4 89,-0.1 2,-0.7 -0.165 69.0-126.5 -76.0 163.1 15.1 6.0 64.7 31 178 A E E -CD 55 117A 30 86,-2.3 86,-2.4 24,-0.2 24,-0.3 -0.906 31.4-164.9-110.7 115.4 15.8 8.6 62.1 32 179 A V E -CD 54 116A 0 22,-2.9 22,-2.0 -2,-0.7 2,-0.5 -0.639 13.9-147.5-101.5 158.2 17.5 11.6 63.7 33 180 A F E +CD 53 115A 64 82,-2.8 81,-2.3 20,-0.2 82,-1.3 -0.993 32.4 161.9-125.3 120.5 17.9 15.1 62.3 34 181 A V E -CD 52 113A 0 18,-2.7 18,-2.5 -2,-0.5 2,-0.4 -0.876 31.4-148.0-133.0 165.2 21.1 16.9 63.5 35 182 A K E + D 0 112A 65 77,-2.1 77,-3.1 -2,-0.3 2,-0.3 -0.962 30.8 161.6-126.2 155.3 23.4 19.7 62.7 36 183 A Y E -CD 49 111A 19 13,-2.0 13,-2.8 -2,-0.4 2,-0.4 -0.991 34.1-149.3-162.1 161.2 27.1 19.5 63.5 37 184 A E E -CD 48 110A 54 73,-2.1 73,-2.4 -2,-0.3 2,-0.5 -0.970 19.7-162.0-135.4 126.2 30.5 20.8 63.0 38 185 A A E +CD 47 109A 1 9,-3.4 8,-2.6 -2,-0.4 9,-1.6 -0.913 15.9 174.9-112.4 131.2 33.4 18.4 63.3 39 186 A R E -CD 45 108A 38 69,-3.3 69,-3.9 -2,-0.5 6,-0.2 -0.898 32.3-117.2-133.7 157.2 36.9 19.7 63.8 40 187 A L E > - D 0 107A 22 4,-2.4 3,-2.3 -2,-0.3 67,-0.2 -0.443 50.9 -94.5 -75.2 166.0 40.4 18.6 64.5 41 188 A E T 3 S+ 0 0 136 65,-0.7 66,-0.1 1,-0.3 -1,-0.1 0.784 125.1 60.8 -58.2 -25.5 41.9 19.8 67.8 42 189 A D T 3 S- 0 0 124 2,-0.1 -1,-0.3 1,-0.1 3,-0.1 0.407 123.3-101.9 -84.9 8.0 43.5 22.7 66.0 43 190 A G S < S+ 0 0 38 -3,-2.3 2,-0.2 1,-0.3 -2,-0.1 0.349 71.0 149.1 94.0 -7.9 40.1 24.0 64.9 44 191 A T - 0 0 62 1,-0.1 -4,-2.4 -5,-0.1 2,-0.6 -0.454 45.4-133.6 -61.8 128.8 40.3 22.7 61.3 45 192 A V E +C 39 0A 58 -2,-0.2 -6,-0.3 -6,-0.2 3,-0.1 -0.712 30.8 171.7 -90.3 120.7 36.8 21.9 60.2 46 193 A V E + 0 0 7 -8,-2.6 2,-0.3 -2,-0.6 -7,-0.2 0.707 66.9 4.7-103.3 -23.9 36.7 18.5 58.6 47 194 A S E +C 38 0A 27 -9,-1.6 -9,-3.4 2,-0.0 -1,-0.4 -0.987 61.8 173.0-157.7 155.3 32.9 18.2 58.2 48 195 A K E -C 37 0A 123 -2,-0.3 2,-0.3 -11,-0.2 -11,-0.2 -0.979 6.6-173.3-158.9 147.7 29.8 20.2 58.8 49 196 A S E -C 36 0A 25 -13,-2.8 -13,-2.0 -2,-0.3 3,-0.2 -0.963 21.5-158.0-149.5 136.3 26.1 20.1 58.2 50 197 A E E S- 0 0 172 -2,-0.3 -15,-0.1 1,-0.3 2,-0.1 0.353 91.6 -13.9 -89.4 6.0 23.3 22.6 58.8 51 198 A G E + 0 0 30 -15,-0.1 2,-0.3 2,-0.0 -1,-0.3 -0.261 69.6 161.5 160.3 118.0 21.0 19.6 58.9 52 199 A V E -C 34 0A 37 -18,-2.5 -18,-2.7 -3,-0.2 2,-0.4 -0.994 22.4-142.4-148.2 147.8 21.1 16.0 58.0 53 200 A E E +C 33 0A 84 -2,-0.3 2,-0.3 -20,-0.2 -20,-0.2 -0.858 24.8 161.4-108.0 146.6 19.1 12.9 58.9 54 201 A F E -C 32 0A 15 -22,-2.0 -22,-2.9 -2,-0.4 2,-0.5 -0.987 43.9-100.9-153.9 164.1 20.3 9.4 59.5 55 202 A T E >> -C 31 0A 39 -2,-0.3 4,-1.4 -24,-0.3 3,-1.2 -0.697 35.4-130.9 -84.4 127.7 19.3 6.2 61.0 56 203 A V G >4 S+ 0 0 1 -26,-2.4 3,-1.6 -2,-0.5 -28,-0.2 0.899 104.0 47.9 -45.8 -58.6 20.9 6.0 64.3 57 204 A K G 34 S+ 0 0 89 -29,-2.9 -1,-0.3 1,-0.3 -29,-0.1 0.677 109.9 53.7 -60.8 -22.7 22.3 2.4 63.9 58 205 A D G <4 S- 0 0 127 -3,-1.2 -1,-0.3 -30,-0.3 -2,-0.2 0.654 101.2-155.3 -82.5 -20.4 23.6 3.2 60.4 59 206 A G << - 0 0 25 -3,-1.6 2,-0.3 -4,-1.4 -4,-0.2 0.124 7.0-120.9 73.8 169.9 25.6 6.2 61.8 60 207 A H S S- 0 0 54 2,-0.5 2,-2.6 -6,-0.1 5,-0.4 -0.921 73.7 -16.5-151.8 137.4 26.8 9.2 60.2 61 208 A L S S- 0 0 37 -2,-0.3 -2,-0.0 4,-0.1 3,-0.0 -0.401 126.4 -13.0 72.3 -66.4 30.3 10.6 59.8 62 209 A C S >> S- 0 0 8 -2,-2.6 3,-1.6 1,-0.0 4,-0.5 -0.969 80.0 -87.8-159.7 162.3 31.9 8.5 62.5 63 210 A P H 3> S+ 0 0 71 0, 0.0 4,-1.8 0, 0.0 3,-0.3 0.769 113.6 71.1 -49.0 -28.1 30.8 6.2 65.4 64 211 A A H 3> S+ 0 0 0 22,-1.9 4,-3.0 1,-0.2 5,-0.2 0.799 89.7 57.7 -64.7 -28.6 30.6 9.1 67.8 65 212 A L H <> S+ 0 0 0 -3,-1.6 4,-2.7 -5,-0.4 -1,-0.2 0.934 109.7 42.3 -68.2 -45.2 27.5 10.8 66.4 66 213 A A H X S+ 0 0 15 -4,-0.5 4,-1.7 -3,-0.3 -2,-0.2 0.941 116.6 48.6 -70.4 -45.6 25.2 7.8 66.7 67 214 A K H < S+ 0 0 74 -4,-1.8 -2,-0.2 1,-0.2 3,-0.2 0.956 114.6 47.4 -51.2 -51.9 26.6 7.0 70.2 68 215 A A H >< S+ 0 0 0 -4,-3.0 3,-2.4 -5,-0.2 4,-0.2 0.935 108.7 51.3 -55.0 -56.8 26.1 10.7 71.2 69 216 A V H >< S+ 0 0 0 -4,-2.7 3,-1.9 1,-0.3 -1,-0.2 0.819 97.9 66.0 -62.0 -30.5 22.5 11.2 69.9 70 217 A K T 3< S+ 0 0 81 -4,-1.7 -1,-0.3 1,-0.3 -2,-0.2 0.563 107.6 44.1 -64.7 -5.6 21.2 8.1 71.7 71 218 A T T < S+ 0 0 47 -3,-2.4 -1,-0.3 -4,-0.2 2,-0.2 0.332 101.4 90.1-116.0 4.7 22.0 10.1 74.8 72 219 A M < - 0 0 0 -3,-1.9 2,-0.2 -4,-0.2 -53,-0.1 -0.664 61.8-140.6-109.8 157.3 20.6 13.4 73.8 73 220 A K > - 0 0 60 -2,-0.2 3,-2.7 -48,-0.1 40,-0.3 -0.677 46.0 -68.1-109.8 168.3 17.2 15.0 74.1 74 221 A K B 3 S+F 21 0B 67 -53,-0.7 -53,-3.4 -50,-0.5 40,-0.2 -0.293 122.7 10.1 -58.6 123.5 15.4 17.1 71.6 75 222 A G T 3 S+ 0 0 13 38,-2.8 -1,-0.3 1,-0.3 39,-0.1 0.325 89.9 150.2 86.7 -7.8 17.1 20.4 71.1 76 223 A E < - 0 0 3 -3,-2.7 37,-2.1 37,-0.2 2,-0.4 -0.323 29.4-161.2 -60.3 139.6 20.2 19.3 73.0 77 224 A K E +BE 18 112A 84 -59,-2.5 -60,-2.6 35,-0.2 -59,-1.9 -0.998 17.8 170.5-125.7 131.1 23.4 21.0 71.9 78 225 A V E -BE 16 111A 2 33,-3.0 33,-2.5 -2,-0.4 2,-0.4 -0.852 34.5-136.6-137.3 164.0 26.8 19.4 72.8 79 226 A L E -BE 15 110A 40 -64,-1.8 -64,-2.9 -2,-0.3 2,-0.4 -0.998 26.9-155.0-121.0 120.9 30.5 19.5 72.2 80 227 A L E -BE 14 109A 0 29,-2.8 29,-2.6 -2,-0.4 2,-0.7 -0.884 8.4-157.5 -97.2 134.0 32.0 16.0 71.8 81 228 A A E -BE 13 108A 45 -68,-2.2 -68,-2.5 -2,-0.4 2,-0.5 -0.973 28.0-168.3-104.4 115.2 35.7 15.3 72.6 82 229 A V E -BE 12 107A 3 25,-2.9 25,-2.6 -2,-0.7 -70,-0.2 -0.945 18.3-145.1-121.1 128.4 36.2 12.2 70.6 83 230 A K >> - 0 0 90 -72,-2.6 3,-2.7 -2,-0.5 4,-0.6 -0.496 36.6-105.2 -78.9 157.5 39.2 9.7 70.5 84 231 A P G >4>S+ 0 0 15 0, 0.0 5,-2.3 0, 0.0 3,-1.1 0.789 117.3 70.0 -59.5 -31.3 40.2 8.1 67.3 85 232 A Q G 345S+ 0 0 139 1,-0.3 5,-0.1 3,-0.1 -74,-0.1 0.859 111.9 30.5 -48.9 -38.6 38.6 4.9 68.4 86 233 A Y G <45S+ 0 0 47 -3,-2.7 -22,-1.9 -75,-0.2 -1,-0.3 0.322 127.4 48.4-107.3 6.2 35.2 6.6 68.0 87 234 A G T <<5S- 0 0 8 -3,-1.1 19,-0.1 -4,-0.6 -4,-0.1 0.331 127.6 -43.2-107.8-119.5 36.4 8.8 65.2 88 235 A F T >5S- 0 0 38 17,-0.4 4,-1.6 1,-0.2 3,-0.5 0.293 72.9-158.3-108.5 8.2 38.3 7.7 62.2 89 236 A G T 4< - 0 0 21 -5,-2.3 15,-2.9 16,-0.2 16,-0.4 -0.070 56.9 -25.8 64.4-148.2 40.7 5.4 63.9 90 237 A E T 4 S+ 0 0 158 13,-0.3 -1,-0.2 1,-0.2 -5,-0.0 0.814 135.2 58.4 -75.8 -33.0 44.0 4.4 62.4 91 238 A M T 4 S- 0 0 172 -3,-0.5 -1,-0.2 1,-0.2 -2,-0.2 0.751 84.2-169.2 -65.3 -27.5 42.9 4.9 58.8 92 239 A G < - 0 0 10 -4,-1.6 -1,-0.2 -3,-0.2 -2,-0.1 -0.282 31.0 -84.2 58.1-160.4 42.0 8.6 59.3 93 240 A R B -G 101 0C 66 8,-2.6 8,-3.3 -4,-0.1 -1,-0.1 -0.979 30.5-125.6-144.2 135.6 40.1 10.1 56.5 94 241 A P - 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