REM -------------------------------------------------------------------- 4C4M REM 4C4M REM STRIDE: Knowledge-based secondary structure assignment 4C4M REM Please cite: D.Frishman & P.Argos, Proteins XX, XXX-XXX, 1995 4C4M REM 4C4M REM Residue accessible surface area calculation 4C4M REM Please cite: F.Eisenhaber & P.Argos, J.Comp.Chem. 14, 1272-1280, 1993 4C4M REM F.Eisenhaber et al., J.Comp.Chem., 1994, submitted 4C4M REM 4C4M REM ------------------------ General information ----------------------- 4C4M REM 4C4M HDR SIGNALING PROTEIN 05-SEP-13 4C4M 4C4M CMP MOL_ID: 1; 4C4M CMP MOLECULE: SONIC HEDGEHOG PROTEIN; 4C4M CMP CHAIN: A; 4C4M CMP FRAGMENT: N-TEMINAL SIGNALLING DOMAIN, RESIDUES 40-195; 4C4M CMP SYNONYM: SHH, HHG-1; 4C4M CMP ENGINEERED: YES 4C4M SRC MOL_ID: 1; 4C4M SRC ORGANISM_SCIENTIFIC: MUS MUSCULUS; 4C4M SRC ORGANISM_COMMON: HOUSE MOUSE; 4C4M SRC ORGANISM_TAXID: 10090; 4C4M SRC EXPRESSION_SYSTEM: ESCHERICHIA COLI; 4C4M SRC EXPRESSION_SYSTEM_TAXID: 469008; 4C4M SRC EXPRESSION_SYSTEM_STRAIN: BL21(DE3); 4C4M SRC EXPRESSION_SYSTEM_VARIANT: ROSETTA PLYSS; 4C4M SRC EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; 4C4M SRC EXPRESSION_SYSTEM_VECTOR: PET22B 4C4M AUT D.M.WHALEN,T.MALINAUSKAS,R.J.C.GILBERT,C.SIEBOLD 4C4M REM 4C4M REM -------------------- Secondary structure summary ------------------- 4C4M REM 4C4M CHN /home/proj/stride/tmp/tmpT5Ao2Opdb A 4C4M REM 4C4M REM . . . . . 4C4M SEQ 1 LTPLAYKQFIPNVAEKTLGASGRYEGKITRNSERFKELTPNYNPDIIFKD 50 4C4M STR TTTEEETT TTTTTTTT TTTTTTGGG EE TTTTEE T 4C4M REM 4C4M REM . . . . . 4C4M SEQ 51 EENTGADRLMTQRCKDKLNALAISVMNQWPGVKLRVTEGWDEDGHHSEES 100 4C4M STR TTT GGGEE HHHHHHHHHHHHHHHHHTTTT EEEEETTTTTT TTTT 4C4M REM 4C4M REM . . . . . 4C4M SEQ 101 LHYEGRAVDITTSDRDRSKYGMLARLAVEAGFDWVYYESKAHIHCSVKAE 150 4C4M STR GGGG EEEEEETTT GGGHHHHHHHHHHH TTEEEEEETTEEEEE 4C4M REM 4C4M REM 4C4M SEQ 151 NSV 153 4C4M STR 4C4M REM 4C4M REM 4C4M REM 4C4M LOC AlphaHelix GLN 101 A GLN 117 A 4C4M LOC AlphaHelix TYR 159 A ALA 169 A 4C4M LOC 310Helix PHE 74 A GLU 76 A 4C4M LOC 310Helix ALA 95 A ARG 97 A 4C4M LOC 310Helix LEU 140 A GLU 143 A 4C4M LOC 310Helix ARG 156 A LYS 158 A 4C4M LOC Strand GLN 47 A ILE 49 A 4C4M LOC Strand THR 78 A PRO 79 A 4C4M LOC Strand ILE 86 A PHE 87 A 4C4M LOC Strand LEU 98 A MET 99 A 4C4M LOC Strand LEU 123 A GLU 127 A 4C4M LOC Strand ALA 146 A THR 151 A 4C4M LOC Strand TRP 173 A SER 178 A 4C4M LOC Strand HIS 181 A SER 185 A 4C4M LOC TurnII ALA 44 A GLN 47 A 4C4M LOC TurnIV PHE 48 A ASN 51 A 4C4M LOC TurnI ALA 53 A THR 56 A 4C4M LOC TurnI THR 56 A ALA 59 A 4C4M LOC TurnIV LEU 57 A SER 60 A 4C4M LOC TurnIV THR 68 A SER 71 A 4C4M LOC TurnI SER 71 A PHE 74 A 4C4M LOC TurnI ASN 82 A ILE 85 A 4C4M LOC TurnI ASP 89 A ASN 92 A 4C4M LOC TurnII TRP 118 A VAL 121 A 4C4M LOC TurnVIII VAL 125 A GLY 128 A 4C4M LOC TurnIV GLU 127 A ASP 130 A 4C4M LOC TurnIV ASP 130 A GLY 133 A 4C4M LOC TurnIV SER 136 A SER 139 A 4C4M LOC TurnI THR 151 A ARG 154 A 4C4M LOC TurnVIII PHE 171 A VAL 174 A 4C4M LOC TurnI SER 178 A HIS 181 A 4C4M LOC GammaInv TYR 175 A GLU 177 A 4C4M REM 4C4M REM --------------- Detailed secondary structure assignment------------- 4C4M REM 4C4M REM |---Residue---| |--Structure--| |-Phi-| |-Psi-| |-Area-| 4C4M ASG LEU A 40 1 C Coil 360.00 151.46 146.1 4C4M ASG THR A 41 2 C Coil -104.34 121.10 92.2 4C4M ASG PRO A 42 3 C Coil -59.67 153.51 67.2 4C4M ASG LEU A 43 4 C Coil -75.97 150.33 6.8 4C4M ASG ALA A 44 5 T Turn -82.05 157.62 58.1 4C4M ASG TYR A 45 6 T Turn -53.02 130.32 109.5 4C4M ASG LYS A 46 7 T Turn 71.83 5.12 91.8 4C4M ASG GLN A 47 8 E Strand -76.54 144.02 76.9 4C4M ASG PHE A 48 9 E Strand -128.39 147.26 62.0 4C4M ASG ILE A 49 10 E Strand -134.47 128.91 38.2 4C4M ASG PRO A 50 11 T Turn -65.88 160.13 47.3 4C4M ASG ASN A 51 12 T Turn -78.85 58.50 134.1 4C4M ASG VAL A 52 13 C Coil -142.17 169.39 63.3 4C4M ASG ALA A 53 14 T Turn -65.14 150.19 62.3 4C4M ASG GLU A 54 15 T Turn -54.76 -43.83 29.7 4C4M ASG LYS A 55 16 T Turn -90.29 15.33 70.9 4C4M ASG THR A 56 17 T Turn -80.66 159.98 52.8 4C4M ASG LEU A 57 18 T Turn -51.20 -38.79 158.5 4C4M ASG GLY A 58 19 T Turn -79.93 -11.86 57.5 4C4M ASG ALA A 59 20 T Turn -107.88 -115.93 0.3 4C4M ASG SER A 60 21 T Turn -97.91 -9.74 1.1 4C4M ASG GLY A 61 22 C Coil 81.26 177.95 13.2 4C4M ASG ARG A 62 23 C Coil -67.84 154.83 159.8 4C4M ASG TYR A 63 24 C Coil -82.69 130.44 26.0 4C4M ASG GLU A 64 25 C Coil -89.70 -44.13 112.0 4C4M ASG GLY A 65 26 C Coil 164.39 165.08 18.2 4C4M ASG LYS A 66 27 C Coil -71.70 132.67 113.3 4C4M ASG ILE A 67 28 C Coil -95.51 122.94 1.5 4C4M ASG THR A 68 29 T Turn -107.67 163.59 70.6 4C4M ASG ARG A 69 30 T Turn -59.14 -37.71 101.6 4C4M ASG ASN A 70 31 T Turn -105.81 48.89 165.6 4C4M ASG SER A 71 32 T Turn -116.96 165.00 24.3 4C4M ASG GLU A 72 33 T Turn -59.29 -26.97 169.9 4C4M ASG ARG A 73 34 T Turn -100.00 0.37 48.7 4C4M ASG PHE A 74 35 G 310Helix -58.47 -33.44 55.8 4C4M ASG LYS A 75 36 G 310Helix -61.86 -13.27 188.2 4C4M ASG GLU A 76 37 G 310Helix -72.43 -16.18 88.9 4C4M ASG LEU A 77 38 C Coil -97.90 139.99 14.2 4C4M ASG THR A 78 39 E Strand -130.78 138.15 37.7 4C4M ASG PRO A 79 40 E Strand -77.67 142.62 43.2 4C4M ASG ASN A 80 41 C Coil -102.19 116.37 3.0 4C4M ASG TYR A 81 42 C Coil -111.00 16.99 167.2 4C4M ASG ASN A 82 43 T Turn -49.86 119.62 32.1 4C4M ASG PRO A 83 44 T Turn -73.76 -9.07 101.0 4C4M ASG ASP A 84 45 T Turn -91.68 6.69 57.5 4C4M ASG ILE A 85 46 T Turn -120.07 135.85 5.8 4C4M ASG ILE A 86 47 E Strand -94.25 123.36 72.6 4C4M ASG PHE A 87 48 E Strand -104.69 127.26 18.7 4C4M ASG LYS A 88 49 C Coil -62.56 -49.61 107.1 4C4M ASG ASP A 89 50 T Turn 47.91 44.39 36.6 4C4M ASG GLU A 90 51 T Turn -63.05 -22.09 87.3 4C4M ASG GLU A 91 52 T Turn -69.61 -22.99 35.5 4C4M ASG ASN A 92 53 T Turn 59.27 28.26 140.4 4C4M ASG THR A 93 54 C Coil -113.32 -11.11 67.6 4C4M ASG GLY A 94 55 C Coil 78.76 3.66 21.1 4C4M ASG ALA A 95 56 G 310Helix -58.96 -37.71 0.2 4C4M ASG ASP A 96 57 G 310Helix -61.55 -23.42 0.2 4C4M ASG ARG A 97 58 G 310Helix -82.42 -16.74 70.9 4C4M ASG LEU A 98 59 E Strand -85.41 131.72 17.0 4C4M ASG MET A 99 60 E Strand -162.44 170.42 1.0 4C4M ASG THR A 100 61 C Coil -76.32 165.41 18.8 4C4M ASG GLN A 101 62 H AlphaHelix -59.98 -39.41 95.0 4C4M ASG ARG A 102 63 H AlphaHelix -66.60 -40.75 67.4 4C4M ASG CYS A 103 64 H AlphaHelix -60.47 -43.89 0.0 4C4M ASG LYS A 104 65 H AlphaHelix -61.95 -44.52 34.3 4C4M ASG ASP A 105 66 H AlphaHelix -59.24 -47.82 84.9 4C4M ASG LYS A 106 67 H AlphaHelix -70.19 -36.37 50.3 4C4M ASG LEU A 107 68 H AlphaHelix -68.19 -39.71 0.0 4C4M ASG ASN A 108 69 H AlphaHelix -65.86 -33.82 45.2 4C4M ASG ALA A 109 70 H AlphaHelix -68.11 -42.50 44.2 4C4M ASG LEU A 110 71 H AlphaHelix -63.88 -34.19 0.0 4C4M ASG ALA A 111 72 H AlphaHelix -59.89 -39.09 0.6 4C4M ASG ILE A 112 73 H AlphaHelix -68.48 -44.40 98.6 4C4M ASG SER A 113 74 H AlphaHelix -70.24 -27.96 32.8 4C4M ASG VAL A 114 75 H AlphaHelix -65.56 -46.37 0.0 4C4M ASG MET A 115 76 H AlphaHelix -62.48 -31.91 50.1 4C4M ASG ASN A 116 77 H AlphaHelix -78.69 -30.45 125.9 4C4M ASG GLN A 117 78 H AlphaHelix -72.65 -43.55 87.8 4C4M ASG TRP A 118 79 T Turn -131.07 92.26 43.0 4C4M ASG PRO A 119 80 T Turn -53.93 131.21 114.3 4C4M ASG GLY A 120 81 T Turn 94.43 -5.71 84.4 4C4M ASG VAL A 121 82 T Turn -115.58 145.16 15.6 4C4M ASG LYS A 122 83 C Coil -123.50 157.50 66.3 4C4M ASG LEU A 123 84 E Strand -64.89 139.03 0.0 4C4M ASG ARG A 124 85 E Strand -128.74 134.57 30.1 4C4M ASG VAL A 125 86 E Strand -109.83 125.74 0.0 4C4M ASG THR A 126 87 E Strand -98.87 -26.90 19.1 4C4M ASG GLU A 127 88 E Strand -144.67 132.16 15.8 4C4M ASG GLY A 128 89 T Turn -119.17 -119.60 0.4 4C4M ASG TRP A 129 90 T Turn -64.99 141.04 0.2 4C4M ASG ASP A 130 91 T Turn -119.27 132.26 1.2 4C4M ASG GLU A 131 92 T Turn -111.42 0.91 77.6 4C4M ASG ASP A 132 93 T Turn -82.55 -17.61 75.0 4C4M ASG GLY A 133 94 T Turn 72.01 38.44 40.9 4C4M ASG HIS A 134 95 C Coil -100.36 13.83 136.5 4C4M ASG HIS A 135 96 C Coil -127.77 -174.24 47.8 4C4M ASG SER A 136 97 T Turn -61.65 158.11 70.3 4C4M ASG GLU A 137 98 T Turn -55.20 -34.10 171.0 4C4M ASG GLU A 138 99 T Turn -120.80 48.89 109.3 4C4M ASG SER A 139 100 T Turn -67.68 139.75 4.6 4C4M ASG LEU A 140 101 G 310Helix -67.33 -13.23 0.0 4C4M ASG HIS A 141 102 G 310Helix -61.38 -27.67 0.4 4C4M ASG TYR A 142 103 G 310Helix -76.16 -12.31 6.2 4C4M ASG GLU A 143 104 G 310Helix -110.36 6.94 1.6 4C4M ASG GLY A 144 105 C Coil 68.63 28.34 0.2 4C4M ASG ARG A 145 106 C Coil -111.21 10.02 5.8 4C4M ASG ALA A 146 107 E Strand -138.07 148.70 0.8 4C4M ASG VAL A 147 108 E Strand -130.64 148.55 0.0 4C4M ASG ASP A 148 109 E Strand -105.09 130.76 6.6 4C4M ASG ILE A 149 110 E Strand -131.05 154.92 0.2 4C4M ASG THR A 150 111 E Strand -140.19 -177.09 2.0 4C4M ASG THR A 151 112 E Strand -94.83 160.53 0.0 4C4M ASG SER A 152 113 T Turn -63.96 -24.16 30.6 4C4M ASG ASP A 153 114 T Turn -90.06 -5.35 63.1 4C4M ASG ARG A 154 115 T Turn 53.76 34.63 153.8 4C4M ASG ASP A 155 116 C Coil -83.19 100.47 57.4 4C4M ASG ARG A 156 117 G 310Helix -60.76 -22.42 145.9 4C4M ASG SER A 157 118 G 310Helix -64.59 -17.08 99.1 4C4M ASG LYS A 158 119 G 310Helix -89.39 -12.96 31.6 4C4M ASG TYR A 159 120 H AlphaHelix -67.06 -33.04 5.2 4C4M ASG GLY A 160 121 H AlphaHelix -62.25 -40.90 7.9 4C4M ASG MET A 161 122 H AlphaHelix -72.98 -35.25 28.0 4C4M ASG LEU A 162 123 H AlphaHelix -58.81 -42.61 0.0 4C4M ASG ALA A 163 124 H AlphaHelix -61.10 -45.14 0.0 4C4M ASG ARG A 164 125 H AlphaHelix -58.18 -43.39 36.1 4C4M ASG LEU A 165 126 H AlphaHelix -61.01 -36.04 12.3 4C4M ASG ALA A 166 127 H AlphaHelix -66.32 -39.15 0.0 4C4M ASG VAL A 167 128 H AlphaHelix -60.51 -47.42 28.6 4C4M ASG GLU A 168 129 H AlphaHelix -70.18 -22.75 110.1 4C4M ASG ALA A 169 130 H AlphaHelix -77.50 -9.21 17.2 4C4M ASG GLY A 170 131 C Coil 99.43 15.21 25.1 4C4M ASG PHE A 171 132 T Turn -61.79 141.90 12.3 4C4M ASG ASP A 172 133 T Turn -77.47 -19.88 22.4 4C4M ASG TRP A 173 134 E Strand -151.59 131.33 17.8 4C4M ASG VAL A 174 135 E Strand -131.10 130.27 0.0 4C4M ASG TYR A 175 136 E Strand -134.27 121.19 45.9 4C4M ASG TYR A 176 137 E Strand -78.75 79.35 21.4 4C4M ASG GLU A 177 138 E Strand -76.35 -37.21 63.9 4C4M ASG SER A 178 139 E Strand -139.55 156.46 36.5 4C4M ASG LYS A 179 140 T Turn -62.66 -19.90 98.7 4C4M ASG ALA A 180 141 T Turn -99.21 -9.86 39.2 4C4M ASG HIS A 181 142 E Strand -164.54 158.37 34.3 4C4M ASG ILE A 182 143 E Strand -103.51 140.04 0.0 4C4M ASG HIS A 183 144 E Strand -107.92 124.84 9.4 4C4M ASG CYS A 184 145 E Strand -127.02 142.37 0.0 4C4M ASG SER A 185 146 E Strand -139.28 167.00 0.0 4C4M ASG VAL A 186 147 C Coil -130.65 160.28 0.0 4C4M ASG LYS A 187 148 C Coil -66.21 156.96 71.5 4C4M ASG ALA A 188 149 C Coil -79.67 161.38 49.5 4C4M ASG GLU A 189 150 C Coil -69.84 153.10 143.3 4C4M ASG ASN A 190 151 C Coil -64.02 152.14 156.9 4C4M ASG SER A 191 152 C Coil -65.26 159.07 118.4 4C4M ASG VAL A 192 153 C Coil -64.32 360.00 198.1 4C4M