REM -------------------------------------------------------------------- 1W8L REM 1W8L REM STRIDE: Knowledge-based secondary structure assignment 1W8L REM Please cite: D.Frishman & P.Argos, Proteins XX, XXX-XXX, 1995 1W8L REM 1W8L REM Residue accessible surface area calculation 1W8L REM Please cite: F.Eisenhaber & P.Argos, J.Comp.Chem. 14, 1272-1280, 1993 1W8L REM F.Eisenhaber et al., J.Comp.Chem., 1994, submitted 1W8L REM 1W8L REM ------------------------ General information ----------------------- 1W8L REM 1W8L HDR ISOMERASE 23-SEP-04 1W8L 1W8L CMP MOL_ID: 1; 1W8L CMP MOLECULE: PEPTIDYL-PROLYL CIS-TRANS ISOMERASE A; 1W8L CMP CHAIN: A; 1W8L CMP SYNONYM: CYCLOPHILIN A, PPIASE, ROTAMASE; 1W8L CMP EC: 5.2.1.8; 1W8L CMP ENGINEERED: YES 1W8L SRC MOL_ID: 1; 1W8L SRC ORGANISM_SCIENTIFIC: HOMO SAPIENS; 1W8L SRC ORGANISM_COMMON: HUMAN; 1W8L SRC EXPRESSION_SYSTEM: ESCHERICHIA COLI 1W8L AUT G.KONTOPIDIS,P.TAYLOR,M.WALKINSHAW 1W8L REM 1W8L REM -------------------- Secondary structure summary ------------------- 1W8L REM 1W8L CHN /webclu/data/stride/pdb/pdb1w8l.ent A 1W8L REM 1W8L REM . . . . . 1W8L SEQ 1 MVNPTVFFDIAVDGEPLGRVSFELFADKVPKTAENFRALSTGEKGFGYKG 50 1W8L STR EEEEEEEETTEEEEEEEEEETTTTTHHHHHHHHHHHHTTTT TTT 1W8L REM 1W8L REM . . . . . 1W8L SEQ 51 SCFHRIIPGFMCQGGDFTRHNGTGGKSIYGEKFEDENFILKHTGPGILSM 100 1W8L STR EETTEEETTTEEEE BTTTT TTTT B TTTEEEE 1W8L REM 1W8L REM . . . . . 1W8L SEQ 101 ANAGPNTNGSQFFICTAKTEWLDGKHVVFGKVKEGMNIVEAMERFGSRNG 150 1W8L STR EE TTTTEEEEEEEE GGGTTTT EEEEEEE HHHHHHHHH TTTT 1W8L REM 1W8L REM . 1W8L SEQ 151 KTSKKITIADCGQLE 165 1W8L STR TTTTEEEEEEEE 1W8L REM 1W8L REM 1W8L REM 1W8L LOC AlphaHelix PRO 30 A THR 41 A 1W8L LOC AlphaHelix MET 136 A ARG 144 A 1W8L LOC 310Helix GLU 120 A LEU 122 A 1W8L LOC Strand THR 5 A VAL 12 A 1W8L LOC Strand GLU 15 A LEU 24 A 1W8L LOC Strand SER 51 A CYS 52 A 1W8L LOC Strand ARG 55 A ILE 57 A 1W8L LOC Strand MET 61 A GLY 64 A 1W8L LOC Strand ILE 97 A ASN 102 A 1W8L LOC Strand ASN 108 A CYS 115 A 1W8L LOC Strand VAL 128 A GLU 134 A 1W8L LOC Strand ILE 156 A GLN 163 A 1W8L LOC TurnIV ALA 11 A GLY 14 A 1W8L LOC TurnI' VAL 12 A GLU 15 A 1W8L LOC TurnI PHE 25 A LYS 28 A 1W8L LOC TurnI ALA 26 A VAL 29 A 1W8L LOC TurnIV ASP 27 A PRO 30 A 1W8L LOC TurnI GLY 42 A GLY 45 A 1W8L LOC TurnII TYR 48 A SER 51 A 1W8L LOC TurnVIII PHE 53 A ILE 56 A 1W8L LOC TurnII ILE 57 A PHE 60 A 1W8L LOC TurnIV PRO 58 A MET 61 A 1W8L LOC TurnIV ASP 66 A ARG 69 A 1W8L LOC TurnI PHE 67 A HIS 70 A 1W8L LOC TurnI SER 77 A GLY 80 A 1W8L LOC TurnII GLY 94 A ILE 97 A 1W8L LOC TurnII GLY 104 A THR 107 A 1W8L LOC TurnII LEU 122 A LYS 125 A 1W8L LOC TurnIV ASP 123 A HIS 126 A 1W8L LOC TurnI SER 147 A GLY 150 A 1W8L LOC TurnVIII THR 152 A LYS 155 A 1W8L LOC TurnIV ILE 158 A CYS 161 A 1W8L REM 1W8L REM --------------- Detailed secondary structure assignment------------- 1W8L REM 1W8L REM |---Residue---| |--Structure--| |-Phi-| |-Psi-| |-Area-| 1W8L ASG MET A 1 1 C Coil 360.00 -123.70 174.2 1W8L ASG VAL A 2 2 C Coil -167.44 93.32 108.8 1W8L ASG ASN A 3 3 C Coil -62.90 128.14 26.7 1W8L ASG PRO A 4 4 C Coil -67.58 159.47 16.3 1W8L ASG THR A 5 5 E Strand -126.51 132.55 17.8 1W8L ASG VAL A 6 6 E Strand -126.31 163.25 0.0 1W8L ASG PHE A 7 7 E Strand -133.37 157.67 21.8 1W8L ASG PHE A 8 8 E Strand -130.29 131.91 0.6 1W8L ASG ASP A 9 9 E Strand -104.20 108.68 38.3 1W8L ASG ILE A 10 10 E Strand -86.22 142.68 3.4 1W8L ASG ALA A 11 11 E Strand -135.67 153.76 3.0 1W8L ASG VAL A 12 12 E Strand -121.22 107.96 15.3 1W8L ASG ASP A 13 13 T Turn 54.54 37.56 97.6 1W8L ASG GLY A 14 14 T Turn 91.67 -29.29 56.3 1W8L ASG GLU A 15 15 E Strand -71.46 123.33 141.4 1W8L ASG PRO A 16 16 E Strand -55.85 127.31 101.2 1W8L ASG LEU A 17 17 E Strand -99.85 -62.94 54.8 1W8L ASG GLY A 18 18 E Strand 173.42 -179.89 22.5 1W8L ASG ARG A 19 19 E Strand -106.01 137.33 127.9 1W8L ASG VAL A 20 20 E Strand -121.64 130.85 0.8 1W8L ASG SER A 21 21 E Strand -113.55 146.39 8.6 1W8L ASG PHE A 22 22 E Strand -129.27 142.40 0.2 1W8L ASG GLU A 23 23 E Strand -98.75 130.91 46.7 1W8L ASG LEU A 24 24 E Strand -103.61 122.18 0.0 1W8L ASG PHE A 25 25 T Turn -73.84 62.57 22.0 1W8L ASG ALA A 26 26 T Turn -61.00 -24.18 17.3 1W8L ASG ASP A 27 27 T Turn -70.93 -24.92 74.7 1W8L ASG LYS A 28 28 T Turn -110.44 -37.94 93.7 1W8L ASG VAL A 29 29 T Turn -132.37 69.13 0.0 1W8L ASG PRO A 30 30 H AlphaHelix -55.11 -45.59 70.1 1W8L ASG LYS A 31 31 H AlphaHelix -66.16 -42.27 58.4 1W8L ASG THR A 32 32 H AlphaHelix -71.34 -39.60 0.0 1W8L ASG ALA A 33 33 H AlphaHelix -63.07 -43.03 0.8 1W8L ASG GLU A 34 34 H AlphaHelix -62.94 -39.91 65.7 1W8L ASG ASN A 35 35 H AlphaHelix -58.38 -52.75 0.0 1W8L ASG PHE A 36 36 H AlphaHelix -62.39 -43.71 0.0 1W8L ASG ARG A 37 37 H AlphaHelix -59.80 -50.55 27.3 1W8L ASG ALA A 38 38 H AlphaHelix -62.13 -39.26 0.0 1W8L ASG LEU A 39 39 H AlphaHelix -68.86 -28.63 0.8 1W8L ASG SER A 40 40 H AlphaHelix -73.19 -33.68 1.1 1W8L ASG THR A 41 41 H AlphaHelix -89.16 -20.65 52.4 1W8L ASG GLY A 42 42 T Turn 73.78 16.49 30.4 1W8L ASG GLU A 43 43 T Turn -57.51 -25.85 105.2 1W8L ASG LYS A 44 44 T Turn -84.10 -2.73 98.6 1W8L ASG GLY A 45 45 T Turn 97.84 5.26 71.8 1W8L ASG PHE A 46 46 C Coil -155.89 157.31 56.5 1W8L ASG GLY A 47 47 C Coil 171.83 -167.71 12.7 1W8L ASG TYR A 48 48 T Turn -69.80 -24.70 0.0 1W8L ASG LYS A 49 49 T Turn -54.95 125.55 141.0 1W8L ASG GLY A 50 50 T Turn 90.74 -13.69 50.6 1W8L ASG SER A 51 51 E Strand -80.43 164.50 0.2 1W8L ASG CYS A 52 52 E Strand -120.90 164.03 21.4 1W8L ASG PHE A 53 53 T Turn -92.25 98.43 0.9 1W8L ASG HIS A 54 54 T Turn -78.18 -17.03 36.1 1W8L ASG ARG A 55 55 E Strand -138.52 114.93 115.9 1W8L ASG ILE A 56 56 E Strand -128.97 114.95 0.0 1W8L ASG ILE A 57 57 E Strand -114.83 113.54 20.4 1W8L ASG PRO A 58 58 T Turn -53.50 136.78 63.5 1W8L ASG GLY A 59 59 T Turn 71.95 5.67 51.5 1W8L ASG PHE A 60 60 T Turn -126.56 -79.35 48.5 1W8L ASG MET A 61 61 E Strand -167.39 167.77 6.8 1W8L ASG CYS A 62 62 E Strand -116.88 118.53 0.0 1W8L ASG GLN A 63 63 E Strand -108.66 138.81 28.3 1W8L ASG GLY A 64 64 E Strand -157.71 -158.60 0.2 1W8L ASG GLY A 65 65 C Coil 98.59 -4.72 0.0 1W8L ASG ASP A 66 66 B Bridge -86.12 91.21 1.7 1W8L ASG PHE A 67 67 T Turn -91.45 -6.18 25.0 1W8L ASG THR A 68 68 T Turn -94.03 -49.84 43.2 1W8L ASG ARG A 69 69 T Turn -103.43 -23.97 154.2 1W8L ASG HIS A 70 70 T Turn 61.43 45.38 99.2 1W8L ASG ASN A 71 71 C Coil -160.86 12.01 90.5 1W8L ASG GLY A 72 72 C Coil 89.88 0.09 24.0 1W8L ASG THR A 73 73 C Coil -102.53 -16.99 110.8 1W8L ASG GLY A 74 74 C Coil -110.47 -145.09 7.6 1W8L ASG GLY A 75 75 C Coil 95.13 155.00 8.7 1W8L ASG LYS A 76 76 C Coil -151.82 151.76 83.2 1W8L ASG SER A 77 77 T Turn -84.01 176.04 0.8 1W8L ASG ILE A 78 78 T Turn -86.36 0.80 28.2 1W8L ASG TYR A 79 79 T Turn -112.60 29.35 87.3 1W8L ASG GLY A 80 80 T Turn 112.31 -141.50 44.9 1W8L ASG GLU A 81 81 C Coil -81.47 -63.57 145.3 1W8L ASG LYS A 82 82 C Coil -131.40 154.07 79.6 1W8L ASG PHE A 83 83 B Bridge -131.66 162.42 6.8 1W8L ASG GLU A 84 84 C Coil -66.41 156.83 86.4 1W8L ASG ASP A 85 85 C Coil -69.55 118.79 23.0 1W8L ASG GLU A 86 86 C Coil -62.80 -56.84 53.2 1W8L ASG ASN A 87 87 C Coil -169.66 165.05 37.3 1W8L ASG PHE A 88 88 C Coil -121.02 44.18 80.0 1W8L ASG ILE A 89 89 C Coil -67.89 -42.46 104.9 1W8L ASG LEU A 90 90 C Coil -92.77 148.27 40.9 1W8L ASG LYS A 91 91 C Coil -111.55 163.50 117.5 1W8L ASG HIS A 92 92 C Coil -86.59 81.58 1.2 1W8L ASG THR A 93 93 C Coil -80.66 -17.62 97.4 1W8L ASG GLY A 94 94 T Turn 168.36 -167.19 8.4 1W8L ASG PRO A 95 95 T Turn -60.16 142.01 83.0 1W8L ASG GLY A 96 96 T Turn 100.53 -18.42 4.5 1W8L ASG ILE A 97 97 E Strand -63.07 130.96 14.8 1W8L ASG LEU A 98 98 E Strand -103.78 120.50 0.0 1W8L ASG SER A 99 99 E Strand -137.18 159.64 0.0 1W8L ASG MET A 100 100 E Strand -84.76 129.77 0.0 1W8L ASG ALA A 101 101 E Strand -83.10 154.99 8.4 1W8L ASG ASN A 102 102 E Strand -161.00 179.62 46.9 1W8L ASG ALA A 103 103 C Coil -121.23 37.46 93.2 1W8L ASG GLY A 104 104 T Turn 117.99 179.01 24.7 1W8L ASG PRO A 105 105 T Turn -55.52 134.16 107.9 1W8L ASG ASN A 106 106 T Turn 57.96 41.15 89.3 1W8L ASG THR A 107 107 T Turn -125.93 38.33 39.6 1W8L ASG ASN A 108 108 E Strand -71.61 130.12 0.0 1W8L ASG GLY A 109 109 E Strand -122.24 -105.24 1.3 1W8L ASG SER A 110 110 E Strand -125.34 -16.39 0.0 1W8L ASG GLN A 111 111 E Strand -69.26 142.63 16.8 1W8L ASG PHE A 112 112 E Strand -148.29 176.84 0.0 1W8L ASG PHE A 113 113 E Strand -150.50 147.78 7.2 1W8L ASG ILE A 114 114 E Strand -109.21 117.81 1.0 1W8L ASG CYS A 115 115 E Strand -73.21 142.80 0.2 1W8L ASG THR A 116 116 C Coil -112.71 3.18 18.9 1W8L ASG ALA A 117 117 C Coil -158.97 168.52 28.1 1W8L ASG LYS A 118 118 C Coil -69.43 125.32 113.5 1W8L ASG THR A 119 119 C Coil -127.32 65.47 0.0 1W8L ASG GLU A 120 120 G 310Helix -60.28 -22.79 86.3 1W8L ASG TRP A 121 121 G 310Helix -69.10 -10.58 132.9 1W8L ASG LEU A 122 122 G 310Helix -96.94 -6.69 18.0 1W8L ASG ASP A 123 123 T Turn -61.52 131.81 34.3 1W8L ASG GLY A 124 124 T Turn 83.27 -3.45 45.2 1W8L ASG LYS A 125 125 T Turn -116.06 -28.76 130.3 1W8L ASG HIS A 126 126 T Turn -127.93 132.20 31.7 1W8L ASG VAL A 127 127 C Coil -77.33 108.49 0.0 1W8L ASG VAL A 128 128 E Strand -76.67 131.27 2.6 1W8L ASG PHE A 129 129 E Strand -137.96 0.88 0.0 1W8L ASG GLY A 130 130 E Strand -166.28 -171.37 0.0 1W8L ASG LYS A 131 131 E Strand -161.16 146.88 95.2 1W8L ASG VAL A 132 132 E Strand -64.84 131.49 20.8 1W8L ASG LYS A 133 133 E Strand -102.20 -43.22 130.8 1W8L ASG GLU A 134 134 E Strand -139.51 151.52 137.7 1W8L ASG GLY A 135 135 C Coil 85.53 26.11 10.8 1W8L ASG MET A 136 136 H AlphaHelix -62.15 -28.02 45.2 1W8L ASG ASN A 137 137 H AlphaHelix -63.18 -31.81 102.6 1W8L ASG ILE A 138 138 H AlphaHelix -72.76 -37.04 17.2 1W8L ASG VAL A 139 139 H AlphaHelix -66.44 -38.43 0.0 1W8L ASG GLU A 140 140 H AlphaHelix -65.94 -33.00 97.5 1W8L ASG ALA A 141 141 H AlphaHelix -69.37 -40.40 5.6 1W8L ASG MET A 142 142 H AlphaHelix -61.35 -41.98 0.4 1W8L ASG GLU A 143 143 H AlphaHelix -53.26 -29.39 35.9 1W8L ASG ARG A 144 144 H AlphaHelix -74.03 -12.16 182.9 1W8L ASG PHE A 145 145 C Coil -100.94 9.91 48.5 1W8L ASG GLY A 146 146 C Coil -100.38 -170.45 16.1 1W8L ASG SER A 147 147 T Turn -151.75 173.99 38.0 1W8L ASG ARG A 148 148 T Turn -57.15 -44.65 232.1 1W8L ASG ASN A 149 149 T Turn -83.30 -16.43 109.2 1W8L ASG GLY A 150 150 T Turn 117.34 -23.46 1.2 1W8L ASG LYS A 151 151 C Coil -58.14 133.40 146.2 1W8L ASG THR A 152 152 T Turn -89.13 145.99 17.4 1W8L ASG SER A 153 153 T Turn -77.82 -21.78 85.8 1W8L ASG LYS A 154 154 T Turn -144.11 159.01 103.6 1W8L ASG LYS A 155 155 T Turn -75.32 111.98 134.0 1W8L ASG ILE A 156 156 E Strand -96.72 109.68 0.4 1W8L ASG THR A 157 157 E Strand -120.90 158.41 37.3 1W8L ASG ILE A 158 158 E Strand -92.36 93.56 0.2 1W8L ASG ALA A 159 159 E Strand -60.50 -40.10 56.6 1W8L ASG ASP A 160 160 E Strand -154.22 156.30 62.9 1W8L ASG CYS A 161 161 E Strand -161.02 156.82 11.8 1W8L ASG GLY A 162 162 E Strand 176.94 -166.35 9.8 1W8L ASG GLN A 163 163 E Strand -103.18 136.02 82.1 1W8L ASG LEU A 164 164 C Coil -100.52 -48.34 73.7 1W8L ASG GLU A 165 165 C Coil -140.39 360.00 154.1 1W8L