REM -------------------------------------------------------------------- 3D30 REM 3D30 REM STRIDE: Knowledge-based secondary structure assignment 3D30 REM Please cite: D.Frishman & P.Argos, Proteins XX, XXX-XXX, 1995 3D30 REM 3D30 REM Residue accessible surface area calculation 3D30 REM Please cite: F.Eisenhaber & P.Argos, J.Comp.Chem. 14, 1272-1280, 1993 3D30 REM F.Eisenhaber et al., J.Comp.Chem., 1994, submitted 3D30 REM 3D30 REM ------------------------ General information ----------------------- 3D30 REM 3D30 HDR PEPTIDOGLYCAN-BINDING PROTEIN 09-MAY-08 3D30 3D30 CMP MOL_ID: 1; 3D30 CMP MOLECULE: EXPANSIN LIKE PROTEIN; 3D30 CMP CHAIN: A; 3D30 CMP SYNONYM: YOAJ; 3D30 CMP ENGINEERED: YES 3D30 SRC MOL_ID: 1; 3D30 SRC ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; 3D30 SRC STRAIN: 168; 3D30 SRC GENE: YOAJ, BSU18630; 3D30 SRC EXPRESSION_SYSTEM: ESCHERICHIA COLI; 3D30 SRC EXPRESSION_SYSTEM_STRAIN: BL21 (DE3-PLYS); 3D30 SRC EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; 3D30 SRC EXPRESSION_SYSTEM_PLASMID: PET22B 3D30 AUT F.KERFF,S.PETRELLA,R.HERMAN,E.SAUVAGE,B.JORIS,P.CHARLIER 3D30 REM 3D30 REM -------------------- Secondary structure summary ------------------- 3D30 REM 3D30 CHN /webclu/data/stride/pdb/pdb3d30.ent A 3D30 REM 3D30 REM . . . . . 3D30 SEQ 1 MAYDDLHEGYATYTGSGYSGGAFLLDPIPSDMEITAINPADLNYGGVKAA 50 3D30 STR TTTT EEEEEEE TTTTTTTTTTTTTTTTT EEEE HHHHHGGGTTTT 3D30 REM 3D30 REM . . . . . 3D30 SEQ 51 LAGSYLEVEGPKGKTTVYVTDLYPEGARGALDLSPNAFRKIGNMKDGKIN 100 3D30 STR TTTEEEEEEETTEEEEEEEEEETTTTTTTTEEE HHHHHHH GGGTTEE 3D30 REM 3D30 REM . . . . . 3D30 SEQ 101 IKWRVVKAPITGNFTYRIKEGSSRWWAAIQVRNHKYPVMKMEYEKDGKWI 150 3D30 STR EEEEEE EEEETTTbBTTEEEEEEETTTTTEEEEEEEETTEEE 3D30 REM 3D30 REM . . . . . 3D30 SEQ 151 NMEKMDYNHFVSTNLGTGSLKVRMTDIRGKVVKDTIPKLPESGTSKAYTV 200 3D30 STR EEEEETTTEEEEETT EEEEEEETTT EEEEEE TTTTb EEE 3D30 REM 3D30 REM 3D30 SEQ 201 PGHVQFPE 208 3D30 STR E 3D30 REM 3D30 REM 3D30 REM 3D30 LOC AlphaHelix PRO 39 A ASN 43 A 3D30 LOC AlphaHelix PRO 85 A ILE 91 A 3D30 LOC 310Helix TYR 44 A GLY 46 A 3D30 LOC 310Helix MET 94 A ASP 96 A 3D30 LOC Strand HIS 7 A TYR 13 A 3D30 LOC Strand ILE 34 A ILE 37 A 3D30 LOC Strand SER 54 A GLY 60 A 3D30 LOC Strand GLY 63 A LEU 72 A 3D30 LOC Strand LEU 81 A LEU 83 A 3D30 LOC Strand ILE 99 A VAL 106 A 3D30 LOC Strand THR 115 A ILE 118 A 3D30 LOC Strand TRP 126 A ARG 132 A 3D30 LOC Strand VAL 138 A LYS 145 A 3D30 LOC Strand LYS 148 A MET 155 A 3D30 LOC Strand HIS 159 A THR 163 A 3D30 LOC Strand LEU 170 A ASP 176 A 3D30 LOC Strand VAL 181 A ILE 186 A 3D30 LOC Strand TYR 198 A PRO 201 A 3D30 LOC TurnI ALA 2 A ASP 5 A 3D30 LOC TurnIV SER 16 A SER 19 A 3D30 LOC TurnVIII GLY 17 A GLY 20 A 3D30 LOC TurnIV TYR 18 A GLY 21 A 3D30 LOC TurnI GLY 21 A LEU 24 A 3D30 LOC TurnIV LEU 25 A ILE 28 A 3D30 LOC TurnI PRO 29 A MET 32 A 3D30 LOC TurnII VAL 47 A ALA 50 A 3D30 LOC TurnI ALA 49 A ALA 52 A 3D30 LOC TurnII LEU 51 A SER 54 A 3D30 LOC TurnI GLY 60 A GLY 63 A 3D30 LOC TurnII TYR 73 A GLY 76 A 3D30 LOC TurnII ALA 77 A ALA 80 A 3D30 LOC TurnIV ASP 96 A ILE 99 A 3D30 LOC TurnII LYS 119 A SER 122 A 3D30 LOC TurnI SER 123 A TRP 126 A 3D30 LOC TurnVIII ARG 124 A ALA 127 A 3D30 LOC TurnIV VAL 131 A HIS 134 A 3D30 LOC TurnVIII HIS 134 A PRO 137 A 3D30 LOC TurnIV GLU 144 A GLY 147 A 3D30 LOC TurnI' LYS 145 A LYS 148 A 3D30 LOC TurnI MET 155 A ASN 158 A 3D30 LOC TurnIV SER 162 A LEU 165 A 3D30 LOC TurnI ASP 176 A GLY 179 A 3D30 LOC TurnVIII PRO 190 A GLY 193 A 3D30 REM 3D30 REM --------------- Detailed secondary structure assignment------------- 3D30 REM 3D30 REM |---Residue---| |--Structure--| |-Phi-| |-Psi-| |-Area-| 3D30 ASG MET A 1 1 C Coil 360.00 -53.60 192.7 3D30 ASG ALA A 2 2 T Turn -130.27 151.58 31.6 3D30 ASG TYR A 3 3 T Turn -60.20 -33.66 39.7 3D30 ASG ASP A 4 4 T Turn -101.36 19.08 64.0 3D30 ASG ASP A 5 5 T Turn -66.34 153.46 56.0 3D30 ASG LEU A 6 6 C Coil -76.57 132.59 85.9 3D30 ASG HIS A 7 7 E Strand -104.80 139.02 44.3 3D30 ASG GLU A 8 8 E Strand -105.08 135.08 146.5 3D30 ASG GLY A 9 9 E Strand -167.10 -152.74 17.3 3D30 ASG TYR A 10 10 E Strand -130.73 158.21 62.1 3D30 ASG ALA A 11 11 E Strand -131.91 139.34 0.0 3D30 ASG THR A 12 12 E Strand -111.60 -173.66 28.3 3D30 ASG TYR A 13 13 E Strand -130.66 160.67 90.5 3D30 ASG THR A 14 14 C Coil -156.32 158.81 37.7 3D30 ASG GLY A 15 15 C Coil -97.38 2.64 60.8 3D30 ASG SER A 16 16 T Turn -93.45 7.52 71.5 3D30 ASG GLY A 17 17 T Turn -97.43 3.14 5.4 3D30 ASG TYR A 18 18 T Turn -89.78 -30.83 45.3 3D30 ASG SER A 19 19 T Turn -137.37 137.39 95.1 3D30 ASG GLY A 20 20 T Turn 78.40 10.30 63.6 3D30 ASG GLY A 21 21 T Turn -61.66 155.52 1.7 3D30 ASG ALA A 22 22 T Turn -60.62 -24.51 38.6 3D30 ASG PHE A 23 23 T Turn -90.40 3.55 1.0 3D30 ASG LEU A 24 24 T Turn 52.83 46.96 50.9 3D30 ASG LEU A 25 25 T Turn -99.81 9.02 4.0 3D30 ASG ASP A 26 26 T Turn -65.74 150.10 52.6 3D30 ASG PRO A 27 27 T Turn -77.84 142.51 116.5 3D30 ASG ILE A 28 28 T Turn -108.39 122.56 16.8 3D30 ASG PRO A 29 29 T Turn -53.26 137.63 73.6 3D30 ASG SER A 30 30 T Turn -66.20 -18.22 106.3 3D30 ASG ASP A 31 31 T Turn -103.89 8.70 124.6 3D30 ASG MET A 32 32 T Turn -69.71 145.29 45.7 3D30 ASG GLU A 33 33 C Coil -87.77 124.16 38.9 3D30 ASG ILE A 34 34 E Strand -136.55 170.06 3.2 3D30 ASG THR A 35 35 E Strand -149.60 155.85 1.2 3D30 ASG ALA A 36 36 E Strand -97.44 146.94 6.0 3D30 ASG ILE A 37 37 E Strand -125.28 139.70 0.0 3D30 ASG ASN A 38 38 C Coil -58.03 151.12 0.0 3D30 ASG PRO A 39 39 H AlphaHelix -64.63 -33.38 44.1 3D30 ASG ALA A 40 40 H AlphaHelix -67.78 -47.93 39.8 3D30 ASG ASP A 41 41 H AlphaHelix -67.95 -34.20 8.6 3D30 ASG LEU A 42 42 H AlphaHelix -56.12 -42.05 5.6 3D30 ASG ASN A 43 43 H AlphaHelix -92.53 43.90 53.1 3D30 ASG TYR A 44 44 G 310Helix -52.78 137.11 75.8 3D30 ASG GLY A 45 45 G 310Helix 69.56 19.52 62.3 3D30 ASG GLY A 46 46 G 310Helix 68.46 15.29 75.4 3D30 ASG VAL A 47 47 T Turn -99.38 125.07 32.0 3D30 ASG LYS A 48 48 T Turn -65.98 135.39 65.1 3D30 ASG ALA A 49 49 T Turn 58.72 28.87 0.0 3D30 ASG ALA A 50 50 T Turn -48.42 -45.10 0.0 3D30 ASG LEU A 51 51 T Turn -94.61 8.03 3.8 3D30 ASG ALA A 52 52 T Turn -67.05 129.73 0.0 3D30 ASG GLY A 53 53 T Turn 73.07 11.55 1.2 3D30 ASG SER A 54 54 E Strand -76.99 165.10 2.3 3D30 ASG TYR A 55 55 E Strand -115.62 144.42 23.0 3D30 ASG LEU A 56 56 E Strand -122.89 136.63 0.0 3D30 ASG GLU A 57 57 E Strand -93.34 123.14 57.5 3D30 ASG VAL A 58 58 E Strand -119.46 123.21 0.0 3D30 ASG GLU A 59 59 E Strand -106.32 127.03 88.8 3D30 ASG GLY A 60 60 E Strand -120.30 -171.21 8.6 3D30 ASG PRO A 61 61 T Turn -58.85 -27.91 97.1 3D30 ASG LYS A 62 62 T Turn -102.41 -7.63 132.4 3D30 ASG GLY A 63 63 E Strand 152.53 -164.83 26.6 3D30 ASG LYS A 64 64 E Strand -125.12 152.74 119.7 3D30 ASG THR A 65 65 E Strand -151.83 169.33 14.7 3D30 ASG THR A 66 66 E Strand -116.31 130.55 43.9 3D30 ASG VAL A 67 67 E Strand -123.66 144.05 0.0 3D30 ASG TYR A 68 68 E Strand -87.31 129.08 23.4 3D30 ASG VAL A 69 69 E Strand -83.89 108.96 0.0 3D30 ASG THR A 70 70 E Strand -116.89 -11.36 3.0 3D30 ASG ASP A 71 71 E Strand -151.67 161.12 23.3 3D30 ASG LEU A 72 72 E Strand -77.12 135.61 56.2 3D30 ASG TYR A 73 73 T Turn -92.34 94.08 34.3 3D30 ASG PRO A 74 74 T Turn -63.42 135.44 83.6 3D30 ASG GLU A 75 75 T Turn 64.24 10.05 180.8 3D30 ASG GLY A 76 76 T Turn -61.38 139.32 9.0 3D30 ASG ALA A 77 77 T Turn -70.05 162.29 47.7 3D30 ASG ARG A 78 78 T Turn -54.47 131.94 182.7 3D30 ASG GLY A 79 79 T Turn 92.92 -15.69 2.1 3D30 ASG ALA A 80 80 T Turn -86.72 141.29 0.0 3D30 ASG LEU A 81 81 E Strand -130.09 148.58 0.0 3D30 ASG ASP A 82 82 E Strand -116.69 97.24 24.1 3D30 ASG LEU A 83 83 E Strand -81.85 154.24 0.0 3D30 ASG SER A 84 84 C Coil -68.83 150.94 2.0 3D30 ASG PRO A 85 85 H AlphaHelix -60.93 -35.39 48.7 3D30 ASG ASN A 86 86 H AlphaHelix -61.21 -33.15 44.6 3D30 ASG ALA A 87 87 H AlphaHelix -75.03 -46.89 0.0 3D30 ASG PHE A 88 88 H AlphaHelix -60.24 -46.43 0.0 3D30 ASG ARG A 89 89 H AlphaHelix -51.25 -37.35 154.7 3D30 ASG LYS A 90 90 H AlphaHelix -67.01 -28.53 109.6 3D30 ASG ILE A 91 91 H AlphaHelix -117.38 -10.90 0.0 3D30 ASG GLY A 92 92 C Coil -160.68 -177.66 1.5 3D30 ASG ASN A 93 93 C Coil -95.87 116.14 80.4 3D30 ASG MET A 94 94 G 310Helix -62.13 -26.38 60.9 3D30 ASG LYS A 95 95 G 310Helix -64.96 -18.31 188.2 3D30 ASG ASP A 96 96 G 310Helix -75.70 -16.56 104.4 3D30 ASG GLY A 97 97 T Turn 73.99 -39.65 33.0 3D30 ASG LYS A 98 98 T Turn -154.01 131.25 111.1 3D30 ASG ILE A 99 99 E Strand -129.58 154.01 8.3 3D30 ASG ASN A 100 100 E Strand -73.89 138.02 128.5 3D30 ASG ILE A 101 101 E Strand -133.18 162.43 6.4 3D30 ASG LYS A 102 102 E Strand -126.73 134.76 90.6 3D30 ASG TRP A 103 103 E Strand -145.97 159.15 0.8 3D30 ASG ARG A 104 104 E Strand -149.41 152.96 89.8 3D30 ASG VAL A 105 105 E Strand -66.27 133.91 3.6 3D30 ASG VAL A 106 106 E Strand -129.76 160.74 30.2 3D30 ASG LYS A 107 107 C Coil -52.51 137.69 80.1 3D30 ASG ALA A 108 108 C Coil -64.27 130.00 2.6 3D30 ASG PRO A 109 109 C Coil -78.04 65.74 95.8 3D30 ASG ILE A 110 110 C Coil -128.71 171.65 25.5 3D30 ASG THR A 111 111 C Coil -131.34 161.00 125.8 3D30 ASG GLY A 112 112 C Coil 84.42 -171.20 48.9 3D30 ASG ASN A 113 113 C Coil -97.76 175.06 72.1 3D30 ASG PHE A 114 114 C Coil -55.83 154.36 1.7 3D30 ASG THR A 115 115 E Strand -119.80 148.19 47.3 3D30 ASG TYR A 116 116 E Strand -111.55 146.85 0.2 3D30 ASG ARG A 117 117 E Strand -121.64 124.33 43.1 3D30 ASG ILE A 118 118 E Strand -101.55 116.62 0.2 3D30 ASG LYS A 119 119 T Turn -65.70 152.24 35.9 3D30 ASG GLU A 120 120 T Turn -58.91 148.73 75.4 3D30 ASG GLY A 121 121 T Turn 88.41 -8.79 33.8 3D30 ASG SER A 122 122 b Bridge -75.26 146.35 0.0 3D30 ASG SER A 123 123 B Bridge -161.04 -174.74 6.6 3D30 ASG ARG A 124 124 T Turn -65.29 -12.48 49.7 3D30 ASG TRP A 125 125 T Turn -88.52 -37.06 130.5 3D30 ASG TRP A 126 126 E Strand -154.08 129.49 86.2 3D30 ASG ALA A 127 127 E Strand -139.78 147.13 0.0 3D30 ASG ALA A 128 128 E Strand -121.31 121.88 0.0 3D30 ASG ILE A 129 129 E Strand -122.64 122.76 0.0 3D30 ASG GLN A 130 130 E Strand -100.69 144.27 0.2 3D30 ASG VAL A 131 131 E Strand -101.87 130.91 2.9 3D30 ASG ARG A 132 132 E Strand -117.80 165.80 36.1 3D30 ASG ASN A 133 133 T Turn 54.38 54.29 50.2 3D30 ASG HIS A 134 134 T Turn -110.45 134.88 4.5 3D30 ASG LYS A 135 135 T Turn -68.32 -28.95 26.5 3D30 ASG TYR A 136 136 T Turn -135.88 159.60 18.7 3D30 ASG PRO A 137 137 T Turn -47.86 134.26 0.6 3D30 ASG VAL A 138 138 E Strand -87.82 114.10 0.8 3D30 ASG MET A 139 139 E Strand -92.31 -25.83 32.2 3D30 ASG LYS A 140 140 E Strand -149.28 141.95 74.6 3D30 ASG MET A 141 141 E Strand -137.64 130.68 0.0 3D30 ASG GLU A 142 142 E Strand -127.10 154.97 17.8 3D30 ASG TYR A 143 143 E Strand -126.48 152.41 3.8 3D30 ASG GLU A 144 144 E Strand -91.79 132.79 58.7 3D30 ASG LYS A 145 145 E Strand -145.75 120.04 48.2 3D30 ASG ASP A 146 146 T Turn 53.05 44.43 142.7 3D30 ASG GLY A 147 147 T Turn 72.77 8.07 57.7 3D30 ASG LYS A 148 148 E Strand -113.18 144.74 149.8 3D30 ASG TRP A 149 149 E Strand -97.60 120.95 63.5 3D30 ASG ILE A 150 150 E Strand -106.13 123.59 56.3 3D30 ASG ASN A 151 151 E Strand -70.93 132.06 87.9 3D30 ASG MET A 152 152 E Strand -103.82 134.36 2.9 3D30 ASG GLU A 153 153 E Strand -75.96 123.49 107.8 3D30 ASG LYS A 154 154 E Strand -73.82 131.04 7.8 3D30 ASG MET A 155 155 E Strand -102.38 163.57 41.7 3D30 ASG ASP A 156 156 T Turn -53.34 -27.10 93.6 3D30 ASG TYR A 157 157 T Turn -94.14 19.60 61.0 3D30 ASG ASN A 158 158 T Turn 65.71 36.75 2.3 3D30 ASG HIS A 159 159 E Strand -130.36 151.59 0.0 3D30 ASG PHE A 160 160 E Strand -91.45 137.27 2.4 3D30 ASG VAL A 161 161 E Strand -124.65 140.13 19.9 3D30 ASG SER A 162 162 E Strand -148.36 175.83 18.5 3D30 ASG THR A 163 163 E Strand -126.25 162.18 83.9 3D30 ASG ASN A 164 164 T Turn 51.60 60.21 74.8 3D30 ASG LEU A 165 165 T Turn -79.74 -9.50 4.8 3D30 ASG GLY A 166 166 C Coil 94.33 -162.67 14.5 3D30 ASG THR A 167 167 C Coil -111.16 164.34 106.3 3D30 ASG GLY A 168 168 C Coil 73.83 -169.18 44.2 3D30 ASG SER A 169 169 C Coil -56.98 152.20 81.7 3D30 ASG LEU A 170 170 E Strand -108.32 109.82 7.8 3D30 ASG LYS A 171 171 E Strand -78.21 124.53 88.4 3D30 ASG VAL A 172 172 E Strand -127.33 155.63 0.0 3D30 ASG ARG A 173 173 E Strand -139.84 139.32 55.9 3D30 ASG MET A 174 174 E Strand -119.54 138.12 0.0 3D30 ASG THR A 175 175 E Strand -116.09 127.34 20.8 3D30 ASG ASP A 176 176 E Strand -83.76 179.43 2.0 3D30 ASG ILE A 177 177 T Turn -64.90 -18.60 22.1 3D30 ASG ARG A 178 178 T Turn -92.94 -7.17 70.7 3D30 ASG GLY A 179 179 T Turn 89.30 11.17 45.4 3D30 ASG LYS A 180 180 C Coil -74.43 136.29 97.2 3D30 ASG VAL A 181 181 E Strand -117.00 131.81 79.3 3D30 ASG VAL A 182 182 E Strand -128.93 149.99 22.7 3D30 ASG LYS A 183 183 E Strand -114.17 147.66 111.9 3D30 ASG ASP A 184 184 E Strand -152.73 170.96 12.4 3D30 ASG THR A 185 185 E Strand -130.20 132.76 61.0 3D30 ASG ILE A 186 186 E Strand -108.28 143.98 3.0 3D30 ASG PRO A 187 187 C Coil -62.36 165.37 70.8 3D30 ASG LYS A 188 188 C Coil -48.68 144.39 111.2 3D30 ASG LEU A 189 189 C Coil -79.83 152.66 9.4 3D30 ASG PRO A 190 190 T Turn -60.91 158.88 30.9 3D30 ASG GLU A 191 191 T Turn -81.69 -8.89 105.9 3D30 ASG SER A 192 192 T Turn -144.74 150.64 95.4 3D30 ASG GLY A 193 193 T Turn -56.89 126.53 39.8 3D30 ASG THR A 194 194 b Bridge -64.09 143.99 26.8 3D30 ASG SER A 195 195 C Coil -78.97 -22.48 106.8 3D30 ASG LYS A 196 196 C Coil -130.12 147.79 160.4 3D30 ASG ALA A 197 197 C Coil -70.89 152.96 32.5 3D30 ASG TYR A 198 198 E Strand -146.71 163.68 72.7 3D30 ASG THR A 199 199 E Strand -114.47 155.08 81.3 3D30 ASG VAL A 200 200 E Strand -135.19 142.03 15.4 3D30 ASG PRO A 201 201 E Strand -68.36 144.14 93.7 3D30 ASG GLY A 202 202 C Coil -101.74 171.07 9.6 3D30 ASG HIS A 203 203 C Coil -128.95 6.92 114.5 3D30 ASG VAL A 204 204 C Coil -135.39 164.03 33.4 3D30 ASG GLN A 205 205 C Coil -145.15 151.54 27.1 3D30 ASG PHE A 206 206 C Coil -60.21 146.08 2.8 3D30 ASG PRO A 207 207 C Coil -62.09 158.65 62.4 3D30 ASG GLU A 208 208 C Coil -51.19 360.00 132.2 3D30