A0A087Y8U8_POEFO Loading...

Cellular retinoic acid-binding protein 1

Cytosolic CRABPs may regulate the access of retinoic acid to the nuclear retinoic acid receptors.

AlphaFold DB , UniProt , Accession A0A087Y8U8, Species POEFO (Poecilia formosa, Amazon molly), Gene CRABP1, Length 137 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M74.9Confident93.8Very high130 Ų13058.9 Ų58.964%0.6431%0.308SS*.  0122.90-166.4-178.9-63.100107.9G48 E49 W88M1-G48 VanDerWaalsContact SD-O 3.39Å; M1-E49 WeakPolarHBondContact CE-OE1 3.43Å; M1-W88 HydrophobicContact CG-CZ2 4.37Å
2P90.4Very high93.9Very high22 Ų2257.1 Ų57.114%0.14330%0.304CS..  trans-61.1146.9177.930-41.1000110.8F4 Q46 W88 E91 L114P2-F4 HydrophobicContact CB-CD2 4.2Å; P2-F4 HydrophobicContact CB-CE2 3.79Å; P2-F4 HydrophobicContact CG-CD2 4.13Å; P2-F4 HydrophobicContact CG-CE2 3.51Å; P2-F4 HydrophobicContact CG-CZ 4.49Å; P2-Q46 PolarHBondContact O-NE2 2.88Å; P2-Q46 PolarHBondContact O-OE1 2.9Å; P2-W88 HydrophobicContact CG-CH2 3.63Å; P2-W88 HydrophobicContact CG-CZ3 3.69Å; P2-E91 WeakPolarHBondContact CD-O 3.4Å; P2-E91 WeakPolarHBondContact CG-O 3.25Å; P2-L114 HydrophobicContact CB-CD2 3.9Å
3N94.9Very high94Very high97 Ų9756.3 Ų56.352%0.51931%0.306SS..  trans-104.899.1177.3-177.18.3000110.7A5 L114 R136N3-A5 VanDerWaalsContact C-N 3.33Å; N3-A5 WeakPolarHBondContact OD1-CB 3.33Å; N3-A5 PolarHBondContact OD1-N 2.9Å; N3-L114 WeakPolarHBondContact O-CD2 3.43Å; N3-R136 PolarHBondContact O-NH2 3.43Å
4F97.4Very high94.2Very high1 Ų161.4 Ų61.40%0.00433%0.326CS..  trans-80.7-14.4175.5-71.5-100.3000112.9P2 G6 W8 I44 F51 W88 N92 I94 R112 L114 L119P2-F4 HydrophobicContact CB-CD2 4.2Å; P2-F4 HydrophobicContact CB-CE2 3.79Å; P2-F4 HydrophobicContact CG-CD2 4.13Å; P2-F4 HydrophobicContact CG-CE2 3.51Å; P2-F4 HydrophobicContact CG-CZ 4.49Å; F4-G6 PolarHBondContact O-N 2.77Å; F4-W8 PolarHBondContact O-NE1 3.07Å; F4-I44 HydrophobicContact CB-CD1 4.28Å; F4-I44 HydrophobicContact CB-CG2 3.99Å; F4-I44 WeakPolarHBondContact O-CB 3.18Å; F4-F51 HydrophobicContact CB-CE1 4.08Å; F4-F51 HydrophobicContact CD2-CE1 4.12Å; F4-F51 HydrophobicContact CD2-CZ 4.41Å; F4-F51 HydrophobicContact CG-CE1 4.24Å; F4-W88 HydrophobicContact CD2-CH2 4.21Å; F4-W88 AromaticContact CE2-CH2 3.63Å; F4-W88 HydrophobicContact CE2-CH2 3.63Å; F4-W88 AromaticContact CE2-CZ3 3.68Å; F4-W88 HydrophobicContact CE2-CZ3 3.68Å; F4-W88 HydrophobicContact CZ-CZ3 4.2Å; F4-N92 WeakPolarHBondContact CZ-O 3.17Å; F4-I94 HydrophobicContact CE2-CD1 4.2Å; F4-I94 HydrophobicContact CE2-CG1 4.5Å; F4-I94 HydrophobicContact CZ-CD1 4.21Å; F4-I94 HydrophobicContact CZ-CG1 4.31Å; F4-R112 HydrophobicContact CE1-CB 4.08Å; F4-L114 HydrophobicContact CD1-CB 4.19Å; F4-L114 HydrophobicContact CD2-CD2 4.47Å; F4-L114 HydrophobicContact CE1-CB 3.67Å; F4-L114 HydrophobicContact CE2-CB 4.24Å; F4-L114 HydrophobicContact CZ-CB 3.71Å; F4-L119 HydrophobicContact CD1-CD1 3.76Å; F4-L119 HydrophobicContact CE1-CD1 3.69Å
5A97.6Very high94.2Very high30 Ų3062.5 Ų62.525%0.24833%0.333CS..  trans-62.3131-173.200000111.5N3 I44 Q46 R136N3-A5 VanDerWaalsContact C-N 3.33Å; N3-A5 WeakPolarHBondContact OD1-CB 3.33Å; N3-A5 PolarHBondContact OD1-N 2.9Å; A5-I44 CarbonylContact C-O 3.57Å; A5-I44 WeakPolarHBondContact CA-O 2.99Å; A5-Q46 HydrophobicContact CB-CB 4.15Å; A5-R136 PolarHBondContact O-NH1 3.29Å
6G97.1Very high94.1Very high22 Ų2259.8 Ų59.823%0.22732%0.317CS..EExtended strand (participates in β ladder)trans154.3176.7-177.700000112.8F4 W8 I44F4-G6 PolarHBondContact O-N 2.77Å; G6-W8 VanDerWaalsContact O-CD1 3.28Å; G6-I44 PolarHBondContact N-O 2.91Å; G6-I44 PolarHBondContact O-N 2.87Å
7N97.6Very high94Very high82 Ų8259.7 Ų59.744%0.43932%0.317SS..EExtended strand (participates in β ladder)trans-96138.9170-61.4-55.9000109.1V42 R136 E137N7-V42 CarbonylContact C-O 3.49Å; N7-V42 WeakPolarHBondContact CA-O 3.24Å; N7-R136 WeakPolarHBondContact O-CA 3.39Å; N7-E137 HydrophobicContact CB-CB 4.24Å; N7-E137 PolarHBondContact O-N 3.35Å
8W97.4Very high94.1Very high0 Ų060.5 Ų60.50%032%0.318CS..EExtended strand (participates in β ladder)trans-133.6123.5-169.3-6694.6000109.5F4 G6 V42 L114 N117 L119 Y134 V135 R136F4-W8 PolarHBondContact O-NE1 3.07Å; G6-W8 VanDerWaalsContact O-CD1 3.28Å; W8-V42 HydrophobicContact CB-CB 4Å; W8-V42 HydrophobicContact CB-CG1 4.34Å; W8-V42 WeakPolarHBondContact CB-O 3.34Å; W8-V42 PolarHBondContact N-O 2.94Å; W8-V42 PolarHBondContact O-N 2.65Å; W8-L114 HydrophobicContact CH2-CD1 3.42Å; W8-L114 VanDerWaalsContact CH2-CD1 3.42Å; W8-L114 HydrophobicContact CZ2-CD1 3.82Å; W8-L114 HydrophobicContact CZ3-CD1 4.47Å; W8-N117 WeakPolarHBondContact CZ3-O 3.34Å; W8-L119 HydrophobicContact CD2-CB 4.01Å; W8-L119 HydrophobicContact CD2-CD2 3.94Å; W8-L119 HydrophobicContact CE3-CB 3.53Å; W8-L119 HydrophobicContact CE3-CD2 4.3Å; W8-L119 HydrophobicContact CG-CD2 4.11Å; W8-L119 HydrophobicContact CH2-CB 3.87Å; W8-L119 HydrophobicContact CZ2-CB 4.29Å; W8-L119 HydrophobicContact CZ3-CB 3.46Å; W8-L119 VanDerWaalsContact CZ3-CB 3.46Å; W8-Y134 HydrophobicContact CB-CD1 4.21Å; W8-Y134 HydrophobicContact CB-CG 4.45Å; W8-V135 WeakPolarHBondContact CA-O 3.46Å; W8-R136 HydrophobicContact CE3-CB 4.03Å; W8-R136 VanDerWaalsContact CE3-N 3.32Å; W8-R136 HydrophobicContact CH2-CB 3.99Å; W8-R136 HydrophobicContact CH2-CG 4.5Å; W8-R136 VanDerWaalsContact CZ2-CZ 3.42Å; W8-R136 VanDerWaalsContact CZ2-NH2 3.33Å; W8-R136 HydrophobicContact CZ3-CB 3.74Å
9K94.6Very high94Very high103 Ų10357.8 Ų57.845%0.44830%0.304SS..EExtended strand (participates in β ladder)trans-106.5134.3178-174.4176.3-178.7175.70110.5K11 Y134 V135 E137K9-K11 PolarHBondContact O-N 3.11Å; K9-Y134 CarbonylContact O-C 3.57Å; K9-Y134 VanDerWaalsContact O-CA 3.25Å; K9-Y134 WeakPolarHBondContact O-CA 3.47Å; K9-V135 PolarHBondContact N-O 3.33Å; K9-V135 PolarHBondContact O-N 3.11Å; K9-E137 HydrophobicContact CB-CG 3.88Å
10M94.8Very high93.8Very high30 Ų3055.1 Ų55.115%0.14829%0.29CS..EExtended strand (participates in β ladder)trans-67.6129.1179.4-162.317273.400111.3S12 S38 P40 R132 Y134M10-S12 WeakPolarHBondContact CG-O 3.25Å; M10-S38 WeakPolarHBondContact CE-O 3.21Å; M10-P40 HydrophobicContact CB-CG 3.94Å; M10-P40 HydrophobicContact CE-CG 4.18Å; M10-P40 HydrophobicContact CG-CG 4.35Å; M10-P40 HydrophobicContact SD-CG 3.58Å; M10-P40 VanDerWaalsContact SD-CG 3.58Å; M10-R132 HydrophobicContact SD-CG 4.17Å; M10-Y134 HydrophobicContact CB-CD1 3.94Å; M10-Y134 HydrophobicContact CB-CE1 3.71Å; M10-Y134 HydrophobicContact CG-CD1 4.46Å; M10-Y134 HydrophobicContact CG-CE1 4.12Å
11K94.8Very high93.7Very high131 Ų13157.5 Ų57.557%0.5730%0.298SS*.EExtended strand (participates in β ladder)trans-97.7-41.8175.4173.2177.8164.6-168.30111.3K9 E118 I133 V135K9-K11 PolarHBondContact O-N 3.11Å; K11-E118 IonicContact NZ-OE2 2.83Å; K11-E118 PolarHBondContact NZ-OE2 3.15Å; K11-I133 HydrophobicContact CB-CG2 4.39Å; K11-I133 HydrophobicContact CD-CG2 4.2Å; K11-I133 PolarHBondContact N-O 3.44Å; K11-V135 HydrophobicContact CB-CG1 4.24Å; K11-V135 HydrophobicContact CD-CG1 3.75Å
12S95.1Very high94.5Very high37 Ų3753.1 Ų53.126%0.25928%0.283SS..EExtended strand (participates in β ladder)trans-150.3157.8176.364.30000112M10 R132 I133M10-S12 WeakPolarHBondContact CG-O 3.25Å; S12-R132 WeakPolarHBondContact O-CA 3.37Å; S12-I133 PolarHBondContact N-O 2.99Å; S12-I133 PolarHBondContact O-N 3.22Å; S12-I133 WeakPolarHBondContact OG-CB 3.17Å
13S95Very high94.4Very high47 Ų4753.4 Ų53.433%0.32928%0.283SS..EExtended strand (participates in β ladder)trans-143.1127.5173.8-176.70000109T131 R132S13-T131 WeakPolarHBondContact CA-O 3.38Å; S13-R132 WeakPolarHBondContact OG-CG 3.45Å; S13-R132 PolarHBondContact OG-NE 2.83Å; S13-R132 VanDerWaalsContact OG-NE 3.08Å
14E96.3Very high94Very high127 Ų12752 Ų5259%0.59329%0.29SS*.EExtended strand (participates in β ladder)trans-121.2139.3-179.8-66-178.9-174.900109.8F16 C130 T131E14-F16 VanDerWaalsContact C-N 3.25Å; E14-F16 PolarHBondContact O-N 2.77Å; E14-F16 VanDerWaalsContact O-N 3.15Å; E14-C130 WeakPolarHBondContact O-CA 3.41Å; E14-C130 PolarHBondContact O-SG 2.78Å; E14-T131 PolarHBondContact N-O 2.99Å; E14-T131 PolarHBondContact O-N 2.93Å
15N95.1Very high93.5Very high79 Ų7953 Ų5342%0.42230%0.297SS..SBendtrans6219.8171.7-143.136.4000116.8D17 E18 L19 V129N15-D17 PolarHBondContact O-N 3.33Å; N15-E18 PolarHBondContact O-N 2.95Å; N15-E18 VanDerWaalsContact OD1-CB 3.28Å; N15-E18 WeakPolarHBondContact OD1-CB 2.96Å; N15-E18 VanDerWaalsContact OD1-CG 3.28Å; N15-E18 WeakPolarHBondContact OD1-CG 3.47Å; N15-L19 PolarHBondContact O-N 2.9Å; N15-V129 WeakPolarHBondContact CB-O 3.28Å; N15-V129 PolarHBondContact ND2-O 3.08Å
16F92.6Very high93.1Very high18 Ų1855.7 Ų55.78%0.07931%0.307CS..Hα-helixtrans-66.5-36.4-179-173.1-119.1000113.4E14 L19 L20 V34 A37 R132E14-F16 VanDerWaalsContact C-N 3.25Å; E14-F16 PolarHBondContact O-N 2.77Å; E14-F16 VanDerWaalsContact O-N 3.15Å; F16-L19 HydrophobicContact CD2-CD2 4.23Å; F16-L19 HydrophobicContact CE2-CD2 4.4Å; F16-L19 PolarHBondContact O-N 2.83Å; F16-L20 HydrophobicContact CD1-CD1 4.07Å; F16-L20 HydrophobicContact CE1-CD1 3.7Å; F16-L20 HydrophobicContact CE1-CG 4.3Å; F16-L20 HydrophobicContact CE2-CD2 4.38Å; F16-L20 HydrophobicContact CE2-CG 4.39Å; F16-L20 HydrophobicContact CZ-CD1 4.02Å; F16-L20 HydrophobicContact CZ-CD2 4.13Å; F16-L20 HydrophobicContact CZ-CG 4.19Å; F16-L20 WeakPolarHBondContact O-CG 3.36Å; F16-L20 PolarHBondContact O-N 3.21Å; F16-L20 VanDerWaalsContact O-N 3.09Å; F16-V34 HydrophobicContact CD1-CG2 3.98Å; F16-A37 HydrophobicContact CE1-CB 3.92Å; F16-A37 HydrophobicContact CZ-CB 4.27Å; F16-R132 VanDerWaalsContact CE2-NH2 3.27Å
17D92.8Very high92.8Very high59 Ų5957.2 Ų57.232%0.31632%0.317SS..Hα-helixtrans-65.6-42.7175.8-175.252.7000111.8N15 L19 L20 K21 R30 V34N15-D17 PolarHBondContact O-N 3.33Å; D17-L19 PolarHBondContact O-N 2.88Å; D17-L20 PolarHBondContact O-N 3.25Å; D17-K21 WeakPolarHBondContact O-CB 3.4Å; D17-K21 PolarHBondContact O-N 3.04Å; D17-R30 WeakPolarHBondContact O-CD 3.4Å; D17-R30 WeakPolarHBondContact OD1-CB 3.45Å; D17-R30 WeakPolarHBondContact OD1-CD 3.22Å; D17-R30 IonicContact OD1-NE 2.88Å; D17-R30 PolarHBondContact OD1-NE 2.63Å; D17-R30 IonicContact OD2-NE 2.83Å; D17-V34 HydrophobicContact CB-CG2 4.04Å
18E94.5Very high92.4Very high74 Ų7460.4 Ų60.435%0.34633%0.331SS..Hα-helixtrans-66.9-36.7177.6-66.3-59.6136.400111.6N15 K21 A22 V128N15-E18 PolarHBondContact O-N 2.95Å; N15-E18 VanDerWaalsContact OD1-CB 3.28Å; N15-E18 WeakPolarHBondContact OD1-CB 2.96Å; N15-E18 VanDerWaalsContact OD1-CG 3.28Å; N15-E18 WeakPolarHBondContact OD1-CG 3.47Å; E18-K21 WeakPolarHBondContact O-CB 3.38Å; E18-K21 PolarHBondContact O-N 2.89Å; E18-K21 IonicContact OE1-NZ 2.93Å; E18-K21 WeakPolarHBondContact OE2-CD 3.24Å; E18-K21 IonicContact OE2-NZ 3.9Å; E18-K21 PolarHBondContact OE2-NZ 2.96Å; E18-A22 PolarHBondContact O-N 2.77Å; E18-V128 HydrophobicContact CB-CG1 4.19Å
19L92.8Very high91.9Very high9 Ų965.1 Ų65.15%0.04736%0.356CS..Hα-helixtrans-57.5-52.5171.1-17981.3000110.6N15 F16 D17 K21 A22 L23 F123 A125 V128 C130N15-L19 PolarHBondContact O-N 2.9Å; F16-L19 HydrophobicContact CD2-CD2 4.23Å; F16-L19 HydrophobicContact CE2-CD2 4.4Å; F16-L19 PolarHBondContact O-N 2.83Å; D17-L19 PolarHBondContact O-N 2.88Å; L19-K21 PolarHBondContact O-N 2.97Å; L19-A22 WeakPolarHBondContact O-CB 3.21Å; L19-A22 PolarHBondContact O-N 3.04Å; L19-A22 VanDerWaalsContact O-N 3.11Å; L19-L23 HydrophobicContact CG-CD1 4.46Å; L19-L23 WeakPolarHBondContact O-CG 3.32Å; L19-L23 PolarHBondContact O-N 2.96Å; L19-F123 HydrophobicContact CD1-CB 4.12Å; L19-F123 HydrophobicContact CD2-CB 3.55Å; L19-F123 HydrophobicContact CD2-CD2 4.47Å; L19-F123 HydrophobicContact CD2-CG 4.13Å; L19-F123 HydrophobicContact CG-CB 4.5Å; L19-A125 HydrophobicContact CD1-CB 3.74Å; L19-V128 HydrophobicContact CB-CG1 4.39Å; L19-C130 HydrophobicContact CB-CB 3.85Å; L19-C130 HydrophobicContact CD1-CB 4.39Å; L19-C130 HydrophobicContact CD2-CB 3.92Å; L19-C130 HydrophobicContact CG-CB 4.27Å
20L90.7Very high91.7Very high4 Ų462 Ų622%0.02134%0.342CS..Hα-helixtrans-60.6-34.5179.5-66.9174.9000112F16 D17 L23 G24 V25 R30 A33 V34 V77F16-L20 HydrophobicContact CD1-CD1 4.07Å; F16-L20 HydrophobicContact CE1-CD1 3.7Å; F16-L20 HydrophobicContact CE1-CG 4.3Å; F16-L20 HydrophobicContact CE2-CD2 4.38Å; F16-L20 HydrophobicContact CE2-CG 4.39Å; F16-L20 HydrophobicContact CZ-CD1 4.02Å; F16-L20 HydrophobicContact CZ-CD2 4.13Å; F16-L20 HydrophobicContact CZ-CG 4.19Å; F16-L20 WeakPolarHBondContact O-CG 3.36Å; F16-L20 PolarHBondContact O-N 3.21Å; F16-L20 VanDerWaalsContact O-N 3.09Å; D17-L20 PolarHBondContact O-N 3.25Å; L20-L23 PolarHBondContact O-N 3.49Å; L20-G24 PolarHBondContact O-N 3.37Å; L20-V25 HydrophobicContact CB-CB 4.17Å; L20-V25 HydrophobicContact CB-CG2 4.25Å; L20-V25 HydrophobicContact CD2-CG2 4.32Å; L20-V25 WeakPolarHBondContact O-CB 3.4Å; L20-V25 VanDerWaalsContact O-CG2 3.29Å; L20-V25 WeakPolarHBondContact O-CG2 3.16Å; L20-V25 PolarHBondContact O-N 3.49Å; L20-R30 HydrophobicContact CB-CB 4.46Å; L20-R30 HydrophobicContact CB-CG 3.73Å; L20-R30 HydrophobicContact CD1-CB 4.28Å; L20-R30 HydrophobicContact CD1-CG 4.34Å; L20-A33 HydrophobicContact CD1-CB 3.59Å; L20-V34 HydrophobicContact CD1-CG2 4.43Å; L20-V77 HydrophobicContact CD2-CG1 4.45Å
21K91.8Very high91.4Very high105 Ų10568.3 Ų68.346%0.45737%0.368SS..Hα-helixtrans-67.2-42.2175.3-179.8-171.4165.9-165.10111.8D17 E18 L19 L23 G24 R30D17-K21 WeakPolarHBondContact O-CB 3.4Å; D17-K21 PolarHBondContact O-N 3.04Å; E18-K21 WeakPolarHBondContact O-CB 3.38Å; E18-K21 PolarHBondContact O-N 2.89Å; E18-K21 IonicContact OE1-NZ 2.93Å; E18-K21 WeakPolarHBondContact OE2-CD 3.24Å; E18-K21 IonicContact OE2-NZ 3.9Å; E18-K21 PolarHBondContact OE2-NZ 2.96Å; L19-K21 PolarHBondContact O-N 2.97Å; K21-L23 PolarHBondContact O-N 2.81Å; K21-G24 PolarHBondContact O-N 2.85Å; K21-R30 VanDerWaalsContact N-CD 3.32Å
22A91.1Very high91Very high39 Ų3965.8 Ų65.832%0.32236%0.364SS..Hα-helixtrans-62.5-32.5173.900000112E18 L19 G24 A125 V128E18-A22 PolarHBondContact O-N 2.77Å; L19-A22 WeakPolarHBondContact O-CB 3.21Å; L19-A22 PolarHBondContact O-N 3.04Å; L19-A22 VanDerWaalsContact O-N 3.11Å; A22-G24 PolarHBondContact O-N 3.31Å; A22-A125 HydrophobicContact CB-CB 4.3Å; A22-V128 HydrophobicContact CB-CB 4.03Å; A22-V128 HydrophobicContact CB-CG1 4.48Å; A22-V128 HydrophobicContact CB-CG2 3.84Å
23L87.9Confident90.6Very high28 Ų2865.2 Ų65.215%0.14736%0.361CS..THydrogen-bonded Turntrans-75.12.6172-61.1-177000114.2L19 L20 K21 V25 R80 P106 T108 A125L19-L23 HydrophobicContact CG-CD1 4.46Å; L19-L23 WeakPolarHBondContact O-CG 3.32Å; L19-L23 PolarHBondContact O-N 2.96Å; L20-L23 PolarHBondContact O-N 3.49Å; K21-L23 PolarHBondContact O-N 2.81Å; L23-V25 VanDerWaalsContact C-N 3.34Å; L23-V25 HydrophobicContact CB-CG2 4.37Å; L23-V25 PolarHBondContact O-N 2.85Å; L23-R80 VanDerWaalsContact CD2-NH2 3.27Å; L23-P106 HydrophobicContact CD2-CG 3.6Å; L23-T108 HydrophobicContact CD2-CG2 3.66Å; L23-A125 HydrophobicContact CD2-CB 3.54Å; L23-A125 HydrophobicContact CG-CB 4.24Å
24G87.3Confident90.3Very high66 Ų6665.8 Ų65.868%0.6836%0.362SS*.THydrogen-bonded Turntrans79.310.8178.600000114.8L20 K21 A22 N26L20-G24 PolarHBondContact O-N 3.37Å; K21-G24 PolarHBondContact O-N 2.85Å; A22-G24 PolarHBondContact O-N 3.31Å; G24-N26 PolarHBondContact O-N 3.22Å
25V86.9Confident89.9Confident23 Ų2362.7 Ų62.714%0.13936%0.358CS..  trans-69.9127.9178.1-175.40000109.8L20 L23 L29 R30 D78L20-V25 HydrophobicContact CB-CB 4.17Å; L20-V25 HydrophobicContact CB-CG2 4.25Å; L20-V25 HydrophobicContact CD2-CG2 4.32Å; L20-V25 WeakPolarHBondContact O-CB 3.4Å; L20-V25 VanDerWaalsContact O-CG2 3.29Å; L20-V25 WeakPolarHBondContact O-CG2 3.16Å; L20-V25 PolarHBondContact O-N 3.49Å; L23-V25 VanDerWaalsContact C-N 3.34Å; L23-V25 HydrophobicContact CB-CG2 4.37Å; L23-V25 PolarHBondContact O-N 2.85Å; V25-L29 HydrophobicContact CG1-CB 3.61Å; V25-R30 HydrophobicContact CB-CG 3.75Å; V25-R30 HydrophobicContact CG1-CG 3.59Å; V25-R30 WeakPolarHBondContact O-CD 3.47Å; V25-R30 WeakPolarHBondContact O-CG 3.39Å; V25-R30 PolarHBondContact O-NH1 3.38Å; V25-D78 HydrophobicContact CG2-CB 3.79Å
26N89.5Confident89.3Confident87 Ų8759.3 Ų59.347%0.46534%0.342SS..  trans-66.6154.5-179.373.659.4000112.6G24 M28 L29 R30G24-N26 PolarHBondContact O-N 3.22Å; N26-M28 VanDerWaalsContact C-N 3.26Å; N26-M28 PolarHBondContact O-N 2.91Å; N26-M28 VanDerWaalsContact O-N 3.13Å; N26-M28 PolarHBondContact OD1-N 3.37Å; N26-L29 VanDerWaalsContact ND2-CD1 3.31Å; N26-L29 WeakPolarHBondContact ND2-CD1 3.07Å; N26-L29 PolarHBondContact O-N 2.91Å; N26-L29 VanDerWaalsContact O-N 3.11Å; N26-L29 PolarHBondContact OD1-N 3.23Å; N26-R30 WeakPolarHBondContact O-CG 3.45Å; N26-R30 PolarHBondContact O-N 2.87Å
27A90.8Very high88.9Confident53 Ų5358.9 Ų58.944%0.43834%0.341SS..Hα-helixtrans-58.4-32.5-170.700000114.8K31A27-K31 WeakPolarHBondContact O-CG 3.19Å; A27-K31 PolarHBondContact O-N 2.96Å
28M89.4Confident88.6Confident149 Ų14959.2 Ų59.273%0.73435%0.349SS*.Hα-helixtrans-68.9-48.3177.8-174.1177176.900110.8N26 R30 K31 V32N26-M28 VanDerWaalsContact C-N 3.26Å; N26-M28 PolarHBondContact O-N 2.91Å; N26-M28 VanDerWaalsContact O-N 3.13Å; N26-M28 PolarHBondContact OD1-N 3.37Å; M28-R30 VanDerWaalsContact C-N 3.32Å; M28-R30 PolarHBondContact O-N 2.9Å; M28-K31 PolarHBondContact O-N 2.83Å; M28-V32 PolarHBondContact O-N 2.91Å
29L86.4Confident88.1Confident99 Ų9960.3 Ų60.352%0.51836%0.36SS..Hα-helixtrans-64.4-35.9177.9-69.8-179.4000112.1V25 N26 V32 A33V25-L29 HydrophobicContact CG1-CB 3.61Å; N26-L29 VanDerWaalsContact ND2-CD1 3.31Å; N26-L29 WeakPolarHBondContact ND2-CD1 3.07Å; N26-L29 PolarHBondContact O-N 2.91Å; N26-L29 VanDerWaalsContact O-N 3.11Å; N26-L29 PolarHBondContact OD1-N 3.23Å; L29-V32 PolarHBondContact O-N 2.9Å; L29-A33 WeakPolarHBondContact O-CB 3.48Å; L29-A33 PolarHBondContact O-N 2.85Å
30R90.5Very high87.9Confident39 Ų3960 Ų6015%0.14736%0.359CS..Hα-helixtrans-63.4-43.4176.9-61.5-164.3-50.7-96.66.6112.9D17 L20 K21 V25 N26 M28 V32 A33 V34D17-R30 WeakPolarHBondContact O-CD 3.4Å; D17-R30 WeakPolarHBondContact OD1-CB 3.45Å; D17-R30 WeakPolarHBondContact OD1-CD 3.22Å; D17-R30 IonicContact OD1-NE 2.88Å; D17-R30 PolarHBondContact OD1-NE 2.63Å; D17-R30 IonicContact OD2-NE 2.83Å; L20-R30 HydrophobicContact CB-CB 4.46Å; L20-R30 HydrophobicContact CB-CG 3.73Å; L20-R30 HydrophobicContact CD1-CB 4.28Å; L20-R30 HydrophobicContact CD1-CG 4.34Å; K21-R30 VanDerWaalsContact N-CD 3.32Å; V25-R30 HydrophobicContact CB-CG 3.75Å; V25-R30 HydrophobicContact CG1-CG 3.59Å; V25-R30 WeakPolarHBondContact O-CD 3.47Å; V25-R30 WeakPolarHBondContact O-CG 3.39Å; V25-R30 PolarHBondContact O-NH1 3.38Å; N26-R30 WeakPolarHBondContact O-CG 3.45Å; N26-R30 PolarHBondContact O-N 2.87Å; M28-R30 VanDerWaalsContact C-N 3.32Å; M28-R30 PolarHBondContact O-N 2.9Å; R30-V32 VanDerWaalsContact C-N 3.28Å; R30-V32 PolarHBondContact O-N 2.9Å; R30-A33 PolarHBondContact O-N 2.66Å; R30-A33 VanDerWaalsContact O-N 3.16Å; R30-V34 WeakPolarHBondContact O-CB 3.45Å; R30-V34 VanDerWaalsContact O-CG2 3.26Å; R30-V34 WeakPolarHBondContact O-CG2 3.37Å; R30-V34 PolarHBondContact O-N 2.73Å
31K88.7Confident88Confident161 Ų16163.4 Ų63.470%0.738%0.375SS*.Hα-helixtrans-57.7-42.8175.5-73.8-179.5178.9-176.90111.8A27 M28 A35A27-K31 WeakPolarHBondContact O-CG 3.19Å; A27-K31 PolarHBondContact O-N 2.96Å; M28-K31 PolarHBondContact O-N 2.83Å; K31-A35 WeakPolarHBondContact O-CB 3.46Å; K31-A35 PolarHBondContact O-N 3.44Å; K31-A35 VanDerWaalsContact O-N 3.08Å
32V87.1Confident88.2Confident79 Ų7958.5 Ų58.548%0.47935%0.353SS..Hα-helixtrans-64.8-45.8176.21770000110.7M28 L29 R30 A35 A36M28-V32 PolarHBondContact O-N 2.91Å; L29-V32 PolarHBondContact O-N 2.9Å; R30-V32 VanDerWaalsContact C-N 3.28Å; R30-V32 PolarHBondContact O-N 2.9Å; V32-A35 PolarHBondContact O-N 2.98Å; V32-A36 VanDerWaalsContact O-CB 3.23Å; V32-A36 WeakPolarHBondContact O-CB 3.39Å; V32-A36 PolarHBondContact O-N 2.77Å
33A86Confident88.5Confident25 Ų2559.1 Ų59.121%0.20735%0.349CS..Hα-helixtrans-64.3-42.3-179.900000112.8L20 L29 R30 A36 A37L20-A33 HydrophobicContact CD1-CB 3.59Å; L29-A33 WeakPolarHBondContact O-CB 3.48Å; L29-A33 PolarHBondContact O-N 2.85Å; R30-A33 PolarHBondContact O-N 2.66Å; R30-A33 VanDerWaalsContact O-N 3.16Å; A33-A36 PolarHBondContact O-N 3.37Å; A33-A37 VanDerWaalsContact O-CB 3.26Å; A33-A37 WeakPolarHBondContact O-CB 3.17Å; A33-A37 PolarHBondContact O-N 2.78Å
34V88.6Confident89Confident58 Ų5858 Ų5835%0.35234%0.343SS..Hα-helixtrans-61.6-46175.3170.90000110.5F16 D17 L20 R30 S38F16-V34 HydrophobicContact CD1-CG2 3.98Å; D17-V34 HydrophobicContact CB-CG2 4.04Å; L20-V34 HydrophobicContact CD1-CG2 4.43Å; R30-V34 WeakPolarHBondContact O-CB 3.45Å; R30-V34 VanDerWaalsContact O-CG2 3.26Å; R30-V34 WeakPolarHBondContact O-CG2 3.37Å; R30-V34 PolarHBondContact O-N 2.73Å; V34-S38 PolarHBondContact O-N 2.8Å
35A86.9Confident89.5Confident62 Ų6261.6 Ų61.651%0.51234%0.337SS..Hα-helixtrans-64.1-43177.100000111.7K31 V32 S38K31-A35 WeakPolarHBondContact O-CB 3.46Å; K31-A35 PolarHBondContact O-N 3.44Å; K31-A35 VanDerWaalsContact O-N 3.08Å; V32-A35 PolarHBondContact O-N 2.98Å; A35-S38 WeakPolarHBondContact O-CB 3.48Å; A35-S38 PolarHBondContact O-N 2.68Å; A35-S38 PolarHBondContact O-OG 3.02Å
36A84Confident90Very high8 Ų862.3 Ų62.37%0.06634%0.338CS..Hα-helixtrans-66.7-40.7-178.700000112.8V32 A33 S38 T57 S58 V59V32-A36 VanDerWaalsContact O-CB 3.23Å; V32-A36 WeakPolarHBondContact O-CB 3.39Å; V32-A36 PolarHBondContact O-N 2.77Å; A33-A36 PolarHBondContact O-N 3.37Å; A36-S38 VanDerWaalsContact C-N 3.29Å; A36-S38 PolarHBondContact O-N 2.81Å; A36-T57 WeakPolarHBondContact O-CB 3.46Å; A36-S58 VanDerWaalsContact CA-OG 3.31Å; A36-S58 WeakPolarHBondContact CA-OG 3.41Å; A36-S58 PolarHBondContact O-N 3.01Å; A36-S58 PolarHBondContact O-OG 2.99Å; A36-V59 HydrophobicContact CB-CB 3.82Å; A36-V59 HydrophobicContact CB-CG2 3.41Å; A36-V59 VanDerWaalsContact CB-CG2 3.41Å
37A83.8Confident90.4Very high9 Ų964.6 Ų64.67%0.07435%0.351CS..THydrogen-bonded Turntrans-93.423.3-179.300000112.8F16 A33 P40 T57F16-A37 HydrophobicContact CE1-CB 3.92Å; F16-A37 HydrophobicContact CZ-CB 4.27Å; A33-A37 VanDerWaalsContact O-CB 3.26Å; A33-A37 WeakPolarHBondContact O-CB 3.17Å; A33-A37 PolarHBondContact O-N 2.78Å; A37-P40 WeakPolarHBondContact O-CD 3.27Å; A37-T57 HydrophobicContact CB-CG2 4.08Å
38S85.1Confident90.7Very high67 Ų6763.8 Ų63.847%0.46935%0.347SS..THydrogen-bonded Turntrans-75.8-24.5177.560.20000113.2M10 V34 A35 A36M10-S38 WeakPolarHBondContact CE-O 3.21Å; V34-S38 PolarHBondContact O-N 2.8Å; A35-S38 WeakPolarHBondContact O-CB 3.48Å; A35-S38 PolarHBondContact O-N 2.68Å; A35-S38 PolarHBondContact O-OG 3.02Å; A36-S38 VanDerWaalsContact C-N 3.29Å; A36-S38 PolarHBondContact O-N 2.81Å
39T85.9Confident91Very high97 Ų9759.3 Ų59.360%0.59533%0.325SS*.SBendtrans-139.857.7178.551.80000111.9Q41T39-Q41 PolarHBondContact O-N 2.88Å
40P88.5Confident91.6Very high1 Ų158.5 Ų58.51%0.00632%0.318CS..  trans-67.8136.8-178.929.4-31000110.3M10 A37 T55 S56 T57 Y134M10-P40 HydrophobicContact CB-CG 3.94Å; M10-P40 HydrophobicContact CE-CG 4.18Å; M10-P40 HydrophobicContact CG-CG 4.35Å; M10-P40 HydrophobicContact SD-CG 3.58Å; M10-P40 VanDerWaalsContact SD-CG 3.58Å; A37-P40 WeakPolarHBondContact O-CD 3.27Å; P40-T55 HydrophobicContact CB-CG2 4.34Å; P40-S56 WeakPolarHBondContact CA-O 3.46Å; P40-T57 HydrophobicContact CB-CG2 4.19Å; P40-Y134 HydrophobicContact CG-CE1 3.94Å; P40-Y134 WeakPolarHBondContact CG-OH 3.26Å
41Q90.9Very high91.9Very high77 Ų7756.8 Ų56.836%0.3631%0.312SS..EExtended strand (participates in β ladder)trans-95.9126168.9-70.9-65.5-1200108.6T39 T55 S56T39-Q41 PolarHBondContact O-N 2.88Å; Q41-T55 WeakPolarHBondContact O-CA 3.39Å; Q41-S56 PolarHBondContact N-O 2.89Å; Q41-S56 PolarHBondContact O-N 2.77Å
42V96.3Very high92.4Very high2 Ų250.6 Ų50.61%0.01228%0.284CS..EExtended strand (participates in β ladder)trans-118.2117.9-179.2173.20000109.3N7 W8 I44 I53 K54 T55 Y134N7-V42 CarbonylContact C-O 3.49Å; N7-V42 WeakPolarHBondContact CA-O 3.24Å; W8-V42 HydrophobicContact CB-CB 4Å; W8-V42 HydrophobicContact CB-CG1 4.34Å; W8-V42 WeakPolarHBondContact CB-O 3.34Å; W8-V42 PolarHBondContact N-O 2.94Å; W8-V42 PolarHBondContact O-N 2.65Å; V42-I44 HydrophobicContact CG1-CD1 4.36Å; V42-I44 HydrophobicContact CG1-CG1 3.96Å; V42-I53 HydrophobicContact CG1-CG2 4.4Å; V42-K54 CarbonylContact C-O 3.59Å; V42-K54 WeakPolarHBondContact CA-O 3.38Å; V42-T55 HydrophobicContact CG2-CG2 4.03Å; V42-Y134 HydrophobicContact CB-CD1 4.48Å; V42-Y134 HydrophobicContact CB-CE1 4.31Å; V42-Y134 HydrophobicContact CG2-CD1 4.22Å; V42-Y134 HydrophobicContact CG2-CE1 3.58Å
43E97.8Very high92.8Very high51 Ų5147 Ų4724%0.23826%0.262CS..EExtended strand (participates in β ladder)trans-103.9128.3171178.8-172.6174.500108.3R45 I53 K54E43-R45 IonicContact OE1-CZ 3.81Å; E43-R45 IonicContact OE1-NE 2.77Å; E43-R45 PolarHBondContact OE1-NE 2.9Å; E43-R45 IonicContact OE1-NH2 2.66Å; E43-R45 PolarHBondContact OE1-NH2 3.5Å; E43-R45 IonicContact OE2-NH2 3.19Å; E43-I53 WeakPolarHBondContact O-CA 3.38Å; E43-K54 HydrophobicContact CB-CB 4.26Å; E43-K54 PolarHBondContact N-O 2.88Å; E43-K54 PolarHBondContact O-N 3.48Å
44I98.1Very high93.3Very high4 Ų448.4 Ų48.42%0.02126%0.264CS..EExtended strand (participates in β ladder)trans-118.3131173.7-54.6177.2000108.3F4 A5 G6 V42 F51 Y52 I53 L119F4-I44 HydrophobicContact CB-CD1 4.28Å; F4-I44 HydrophobicContact CB-CG2 3.99Å; F4-I44 WeakPolarHBondContact O-CB 3.18Å; A5-I44 CarbonylContact C-O 3.57Å; A5-I44 WeakPolarHBondContact CA-O 2.99Å; G6-I44 PolarHBondContact N-O 2.91Å; G6-I44 PolarHBondContact O-N 2.87Å; V42-I44 HydrophobicContact CG1-CD1 4.36Å; V42-I44 HydrophobicContact CG1-CG1 3.96Å; I44-F51 HydrophobicContact CG2-CD1 4.26Å; I44-Y52 WeakPolarHBondContact CA-O 3.42Å; I44-I53 HydrophobicContact CG1-CG1 4.42Å; I44-I53 HydrophobicContact CG2-CG1 4.37Å; I44-L119 HydrophobicContact CD1-CD2 3.78Å
45R98.3Very high93.4Very high142 Ų14247 Ų4754%0.53626%0.255SS..EExtended strand (participates in β ladder)trans-115.9137.1164.4-54.3174.9-172.7170.32.9108E43 F51 Y52E43-R45 IonicContact OE1-CZ 3.81Å; E43-R45 IonicContact OE1-NE 2.77Å; E43-R45 PolarHBondContact OE1-NE 2.9Å; E43-R45 IonicContact OE1-NH2 2.66Å; E43-R45 PolarHBondContact OE1-NH2 3.5Å; E43-R45 IonicContact OE2-NH2 3.19Å; R45-F51 WeakPolarHBondContact O-CA 3.32Å; R45-Y52 HydrophobicContact CB-CD1 4.28Å; R45-Y52 HydrophobicContact CG-CD1 3.96Å; R45-Y52 PolarHBondContact N-O 2.88Å; R45-Y52 PolarHBondContact O-N 2.85Å
46Q97.8Very high93.6Very high38 Ų3845.6 Ų45.618%0.17824%0.242CC..EExtended strand (participates in β ladder)trans-133.8128.4-178-177.4-175.1-9.700108.9P2 A5 G48 Q50 F51P2-Q46 PolarHBondContact O-NE2 2.88Å; P2-Q46 PolarHBondContact O-OE1 2.9Å; A5-Q46 HydrophobicContact CB-CB 4.15Å; Q46-G48 WeakPolarHBondContact CG-O 3.11Å; Q46-G48 PolarHBondContact NE2-O 3.46Å; Q46-Q50 CarbonylContact C-O 3.59Å; Q46-Q50 WeakPolarHBondContact CA-O 3.12Å; Q46-F51 HydrophobicContact CB-CD1 4.28Å; Q46-F51 HydrophobicContact CB-CE1 4.09Å; Q46-F51 VanDerWaalsContact CD-CZ 3.45Å; Q46-F51 HydrophobicContact CG-CD1 4.18Å; Q46-F51 HydrophobicContact CG-CE1 3.68Å; Q46-F51 HydrophobicContact CG-CE2 4.11Å; Q46-F51 HydrophobicContact CG-CZ 3.63Å
47D97.6Very high93.8Very high136 Ų13647 Ų4773%0.72725%0.249SC*.EExtended strand (participates in β ladder)trans-12894.7169.8-17712.8000108.7E49 Q50D47-E49 PolarHBondContact O-N 2.85Å; D47-E49 VanDerWaalsContact O-N 3.07Å; D47-Q50 HydrophobicContact CB-CB 4.46Å; D47-Q50 PolarHBondContact N-O 3.08Å; D47-Q50 WeakPolarHBondContact O-CB 3.42Å; D47-Q50 PolarHBondContact O-N 3.04Å
48G96.1Very high93.8Very high35 Ų3551.1 Ų51.136%0.36128%0.278SS..THydrogen-bonded Turntrans56.9-113.1-16900000111.6M1 Q46M1-G48 VanDerWaalsContact SD-O 3.39Å; Q46-G48 WeakPolarHBondContact CG-O 3.11Å; Q46-G48 PolarHBondContact NE2-O 3.46Å
49E97.2Very high93.5Very high56 Ų5653 Ų5326%0.26229%0.287SS..THydrogen-bonded Turntrans-90.8-3.2179-60.2-59.6164.800113.5M1 D47 F51 R67 I68 W88M1-E49 WeakPolarHBondContact CE-OE1 3.43Å; D47-E49 PolarHBondContact O-N 2.85Å; D47-E49 VanDerWaalsContact O-N 3.07Å; E49-F51 WeakPolarHBondContact O-CD2 3.39Å; E49-R67 HydrophobicContact CB-CG 4.27Å; E49-R67 WeakPolarHBondContact O-CA 3.23Å; E49-I68 HydrophobicContact CB-CB 4.2Å; E49-I68 PolarHBondContact O-N 2.86Å; E49-I68 WeakPolarHBondContact OE2-CB 3.41Å; E49-I68 VanDerWaalsContact OE2-CG1 3.25Å; E49-I68 WeakPolarHBondContact OE2-CG1 3.34Å; E49-W88 PolarHBondContact OE1-NE1 2.91Å; E49-W88 PolarHBondContact OE2-NE1 2.76Å
50Q97.9Very high93.3Very high82 Ų8254.4 Ų54.438%0.38328%0.281SS..EExtended strand (participates in β ladder)trans-90.1125.3177.7-162.871.657.100109.9Q46 D47 F66Q46-Q50 CarbonylContact C-O 3.59Å; Q46-Q50 WeakPolarHBondContact CA-O 3.12Å; D47-Q50 HydrophobicContact CB-CB 4.46Å; D47-Q50 PolarHBondContact N-O 3.08Å; D47-Q50 WeakPolarHBondContact O-CB 3.42Å; D47-Q50 PolarHBondContact O-N 3.04Å; Q50-F66 PolarHBondContact NE2-O 2.97Å
51F98.3Very high93.3Very high3 Ų357.7 Ų57.71%0.01330%0.301CS..EExtended strand (participates in β ladder)trans-120.6137.1-179.8-73.6-100.5000111F4 I44 R45 Q46 E49 N65 F66 I68 W88 I94F4-F51 HydrophobicContact CB-CE1 4.08Å; F4-F51 HydrophobicContact CD2-CE1 4.12Å; F4-F51 HydrophobicContact CD2-CZ 4.41Å; F4-F51 HydrophobicContact CG-CE1 4.24Å; I44-F51 HydrophobicContact CG2-CD1 4.26Å; R45-F51 WeakPolarHBondContact O-CA 3.32Å; Q46-F51 HydrophobicContact CB-CD1 4.28Å; Q46-F51 HydrophobicContact CB-CE1 4.09Å; Q46-F51 VanDerWaalsContact CD-CZ 3.45Å; Q46-F51 HydrophobicContact CG-CD1 4.18Å; Q46-F51 HydrophobicContact CG-CE1 3.68Å; Q46-F51 HydrophobicContact CG-CE2 4.11Å; Q46-F51 HydrophobicContact CG-CZ 3.63Å; E49-F51 WeakPolarHBondContact O-CD2 3.39Å; F51-N65 WeakPolarHBondContact O-CA 3.47Å; F51-F66 HydrophobicContact CB-CD1 4.13Å; F51-F66 HydrophobicContact CB-CD2 4.18Å; F51-F66 HydrophobicContact CB-CE1 3.63Å; F51-F66 HydrophobicContact CB-CE2 3.68Å; F51-F66 HydrophobicContact CB-CG 4.38Å; F51-F66 HydrophobicContact CB-CZ 3.38Å; F51-F66 HydrophobicContact CD1-CZ 4.36Å; F51-F66 AromaticContact CD2-CE2 3.93Å; F51-F66 HydrophobicContact CD2-CE2 3.93Å; F51-F66 HydrophobicContact CD2-CZ 4.27Å; F51-F66 HydrophobicContact CG-CE1 4.48Å; F51-F66 AromaticContact CG-CE2 3.9Å; F51-F66 HydrophobicContact CG-CE2 3.9Å; F51-F66 AromaticContact CG-CZ 3.77Å; F51-F66 HydrophobicContact CG-CZ 3.77Å; F51-F66 PolarHBondContact N-O 2.8Å; F51-F66 PolarHBondContact O-N 3.09Å; F51-I68 HydrophobicContact CD2-CD1 4.31Å; F51-I68 HydrophobicContact CD2-CG1 4.01Å; F51-I68 HydrophobicContact CE2-CD1 4.1Å; F51-I68 HydrophobicContact CE2-CG1 3.68Å; F51-W88 HydrophobicContact CE2-CZ2 4.22Å; F51-W88 HydrophobicContact CZ-CH2 4Å; F51-W88 AromaticContact CZ-CZ2 4Å; F51-W88 HydrophobicContact CZ-CZ2 4Å; F51-I94 HydrophobicContact CD1-CD1 4.5Å; F51-I94 HydrophobicContact CE1-CD1 3.86Å; F51-I94 HydrophobicContact CE2-CD1 4.34Å; F51-I94 HydrophobicContact CZ-CD1 3.78Å
52Y97.8Very high93.1Very high31 Ų3156.5 Ų56.512%0.12230%0.299CS..EExtended strand (participates in β ladder)trans-118.4130.1161.6167.2-99.5000108.3I44 R45 K54 E63 I64 N65I44-Y52 WeakPolarHBondContact CA-O 3.42Å; R45-Y52 HydrophobicContact CB-CD1 4.28Å; R45-Y52 HydrophobicContact CG-CD1 3.96Å; R45-Y52 PolarHBondContact N-O 2.88Å; R45-Y52 PolarHBondContact O-N 2.85Å; Y52-K54 HydrophobicContact CE1-CB 3.81Å; Y52-E63 HydrophobicContact CE2-CB 4Å; Y52-E63 HydrophobicContact CE2-CG 4.38Å; Y52-E63 WeakPolarHBondContact CE2-OE2 3.46Å; Y52-E63 PolarHBondContact OH-OE1 3.29Å; Y52-E63 PolarHBondContact OH-OE2 3.15Å; Y52-I64 WeakPolarHBondContact CA-O 3.43Å; Y52-N65 VanDerWaalsContact CD2-OD1 3.24Å; Y52-N65 WeakPolarHBondContact CD2-OD1 3.47Å
53I96.4Very high92.9Very high3 Ų361 Ų612%0.01532%0.32CS..EExtended strand (participates in β ladder)trans-130121.6179.4-56.2-178.7000108.4V42 E43 I44 E63 I64 F66 R112V42-I53 HydrophobicContact CG1-CG2 4.4Å; E43-I53 WeakPolarHBondContact O-CA 3.38Å; I44-I53 HydrophobicContact CG1-CG1 4.42Å; I44-I53 HydrophobicContact CG2-CG1 4.37Å; I53-E63 WeakPolarHBondContact O-CA 3.48Å; I53-I64 HydrophobicContact CB-CD1 4.24Å; I53-I64 HydrophobicContact CB-CG1 3.76Å; I53-I64 HydrophobicContact CD1-CD1 4.33Å; I53-I64 HydrophobicContact CG1-CG1 4.45Å; I53-I64 PolarHBondContact N-O 2.86Å; I53-I64 PolarHBondContact O-N 2.53Å; I53-F66 HydrophobicContact CD1-CE1 3.59Å; I53-F66 HydrophobicContact CD1-CZ 3.92Å; I53-F66 HydrophobicContact CG1-CE1 4.07Å; I53-R112 VanDerWaalsContact CG2-NH2 3.34Å
54K95.1Very high92.7Very high55 Ų5559.8 Ų59.824%0.23932%0.315CS..EExtended strand (participates in β ladder)trans-112126.2173173.5174.5-168.7137.50109.3V42 E43 Y52 T61 T62 E63V42-K54 CarbonylContact C-O 3.59Å; V42-K54 WeakPolarHBondContact CA-O 3.38Å; E43-K54 HydrophobicContact CB-CB 4.26Å; E43-K54 PolarHBondContact N-O 2.88Å; E43-K54 PolarHBondContact O-N 3.48Å; Y52-K54 HydrophobicContact CE1-CB 3.81Å; K54-T61 HydrophobicContact CG-CG2 4.14Å; K54-T62 WeakPolarHBondContact CA-O 3.42Å; K54-E63 HydrophobicContact CB-CG 4.19Å; K54-E63 HydrophobicContact CD-CG 4.4Å; K54-E63 WeakPolarHBondContact CE-OE1 3.34Å; K54-E63 HydrophobicContact CG-CG 4.02Å; K54-E63 IonicContact NZ-OE1 3.38Å; K54-E63 PolarHBondContact NZ-OE1 2.89Å
55T91.9Very high92.6Very high28 Ų2864.5 Ų64.517%0.17234%0.34CS..EExtended strand (participates in β ladder)trans-117.7117.8174.4-54.10000108.4P40 Q41 V42 T61 T62P40-T55 HydrophobicContact CB-CG2 4.34Å; Q41-T55 WeakPolarHBondContact O-CA 3.39Å; V42-T55 HydrophobicContact CG2-CG2 4.03Å; T55-T61 CarbonylContact O-C 3.57Å; T55-T61 VanDerWaalsContact O-CA 3.31Å; T55-T61 WeakPolarHBondContact O-CA 3.41Å; T55-T62 PolarHBondContact N-O 3.02Å; T55-T62 PolarHBondContact O-N 2.95Å
56S90.8Very high92.6Very high32 Ų3258 Ų5822%0.22432%0.315CS..EExtended strand (participates in β ladder)trans-112.4121.7178.8-71.70000110.1P40 Q41 T61P40-S56 WeakPolarHBondContact CA-O 3.46Å; Q41-S56 PolarHBondContact N-O 2.89Å; Q41-S56 PolarHBondContact O-N 2.77Å; S56-T61 WeakPolarHBondContact OG-CG2 3.43Å; S56-T61 PolarHBondContact OG-OG1 2.97Å
57T87.7Confident92.6Very high37 Ų3761.8 Ų61.823%0.22733%0.328CS..  trans-111.6174.9170.966.30000109.5A36 A37 P40 V59 R60A36-T57 WeakPolarHBondContact O-CB 3.46Å; A37-T57 HydrophobicContact CB-CG2 4.08Å; P40-T57 HydrophobicContact CB-CG2 4.19Å; T57-V59 PolarHBondContact O-N 3.17Å; T57-V59 PolarHBondContact OG1-N 3.33Å; T57-R60 PolarHBondContact N-O 2.8Å; T57-R60 PolarHBondContact OG1-N 3.02Å; T57-R60 PolarHBondContact OG1-O 2.84Å
58S84.1Confident92.6Very high97 Ų9756.4 Ų56.468%0.67830%0.299SS*.SBendtrans-66.9-15.5177.460.70000114.2A36A36-S58 VanDerWaalsContact CA-OG 3.31Å; A36-S58 WeakPolarHBondContact CA-OG 3.41Å; A36-S58 PolarHBondContact O-N 3.01Å; A36-S58 PolarHBondContact O-OG 2.99Å
59V78.8Confident92.7Very high107 Ų10757.1 Ų57.165%0.64831%0.306SS*.SBendtrans-114.7-34.3-175.6176.60000112.8A36 T57A36-V59 HydrophobicContact CB-CB 3.82Å; A36-V59 HydrophobicContact CB-CG2 3.41Å; A36-V59 VanDerWaalsContact CB-CG2 3.41Å; T57-V59 PolarHBondContact O-N 3.17Å; T57-V59 PolarHBondContact OG1-N 3.33Å
60R81.3Confident92.8Very high125 Ų12559.4 Ų59.447%0.47232%0.317SS..  trans-142.4142.1-174.9-174.5-179.6-78.9-139.70.7111.1T57 T62 E75T57-R60 PolarHBondContact N-O 2.8Å; T57-R60 PolarHBondContact OG1-N 3.02Å; T57-R60 PolarHBondContact OG1-O 2.84Å; R60-T62 HydrophobicContact CG-CG2 4.05Å; R60-E75 IonicContact NH1-OE1 3.67Å; R60-E75 PolarHBondContact NH1-OE1 3.46Å
61T88.2Confident92.7Very high71 Ų7161.2 Ų61.244%0.43633%0.326SS..EExtended strand (participates in β ladder)trans-110.1133.1163.6-68.90000108.8K54 T55 S56 E63K54-T61 HydrophobicContact CG-CG2 4.14Å; T55-T61 CarbonylContact O-C 3.57Å; T55-T61 VanDerWaalsContact O-CA 3.31Å; T55-T61 WeakPolarHBondContact O-CA 3.41Å; S56-T61 WeakPolarHBondContact OG-CG2 3.43Å; S56-T61 PolarHBondContact OG-OG1 2.97Å; T61-E63 HydrophobicContact CG2-CG 4.29Å
62T87.8Confident92.6Very high51 Ų5162.1 Ų62.131%0.31333%0.33SS..EExtended strand (participates in β ladder)trans-122.4141.2175.458.50000109.5K54 T55 R60K54-T62 WeakPolarHBondContact CA-O 3.42Å; T55-T62 PolarHBondContact N-O 3.02Å; T55-T62 PolarHBondContact O-N 2.95Å; R60-T62 HydrophobicContact CG-CG2 4.05Å
63E92.4Very high92.3Very high98 Ų9866.9 Ų66.946%0.45836%0.357SS..EExtended strand (participates in β ladder)trans-131.7130179.9-58.1-172.1-173.400108.9Y52 I53 K54 T61Y52-E63 HydrophobicContact CE2-CB 4Å; Y52-E63 HydrophobicContact CE2-CG 4.38Å; Y52-E63 WeakPolarHBondContact CE2-OE2 3.46Å; Y52-E63 PolarHBondContact OH-OE1 3.29Å; Y52-E63 PolarHBondContact OH-OE2 3.15Å; I53-E63 WeakPolarHBondContact O-CA 3.48Å; K54-E63 HydrophobicContact CB-CG 4.19Å; K54-E63 HydrophobicContact CD-CG 4.4Å; K54-E63 WeakPolarHBondContact CE-OE1 3.34Å; K54-E63 HydrophobicContact CG-CG 4.02Å; K54-E63 IonicContact NZ-OE1 3.38Å; K54-E63 PolarHBondContact NZ-OE1 2.89Å; T61-E63 HydrophobicContact CG2-CG 4.29Å
64I93.8Very high91.9Very high25 Ų2568.2 Ų68.213%0.12836%0.364CS..EExtended strand (participates in β ladder)trans-125.1141.3174.360.5171.5000109.8Y52 I53 F66 F72 E74 W110Y52-I64 WeakPolarHBondContact CA-O 3.43Å; I53-I64 HydrophobicContact CB-CD1 4.24Å; I53-I64 HydrophobicContact CB-CG1 3.76Å; I53-I64 HydrophobicContact CD1-CD1 4.33Å; I53-I64 HydrophobicContact CG1-CG1 4.45Å; I53-I64 PolarHBondContact N-O 2.86Å; I53-I64 PolarHBondContact O-N 2.53Å; I64-F66 HydrophobicContact CD1-CD1 4Å; I64-F66 HydrophobicContact CD1-CE1 3.88Å; I64-F66 HydrophobicContact CG1-CD1 4.25Å; I64-F66 HydrophobicContact CG1-CE1 4.33Å; I64-F72 HydrophobicContact CB-CE2 4.33Å; I64-F72 HydrophobicContact CD1-CE2 4.34Å; I64-E74 HydrophobicContact CG2-CG 4.07Å; I64-W110 HydrophobicContact CD1-CZ2 4.32Å
65N96.3Very high91.4Very high102 Ų10270.1 Ų70.155%0.54537%0.373SS..EExtended strand (participates in β ladder)trans-123.7125.2172.6-69.5-92.8000107.1F51 Y52F51-N65 WeakPolarHBondContact O-CA 3.47Å; Y52-N65 VanDerWaalsContact CD2-OD1 3.24Å; Y52-N65 WeakPolarHBondContact CD2-OD1 3.47Å
66F97.4Very high90.7Very high5 Ų569.2 Ų69.22%0.02237%0.368CS..EExtended strand (participates in β ladder)trans-149.8161.2179.565.4-88.5000111Q50 F51 I53 I64 I68 F72 A86 W110Q50-F66 PolarHBondContact NE2-O 2.97Å; F51-F66 HydrophobicContact CB-CD1 4.13Å; F51-F66 HydrophobicContact CB-CD2 4.18Å; F51-F66 HydrophobicContact CB-CE1 3.63Å; F51-F66 HydrophobicContact CB-CE2 3.68Å; F51-F66 HydrophobicContact CB-CG 4.38Å; F51-F66 HydrophobicContact CB-CZ 3.38Å; F51-F66 HydrophobicContact CD1-CZ 4.36Å; F51-F66 AromaticContact CD2-CE2 3.93Å; F51-F66 HydrophobicContact CD2-CE2 3.93Å; F51-F66 HydrophobicContact CD2-CZ 4.27Å; F51-F66 HydrophobicContact CG-CE1 4.48Å; F51-F66 AromaticContact CG-CE2 3.9Å; F51-F66 HydrophobicContact CG-CE2 3.9Å; F51-F66 AromaticContact CG-CZ 3.77Å; F51-F66 HydrophobicContact CG-CZ 3.77Å; F51-F66 PolarHBondContact N-O 2.8Å; F51-F66 PolarHBondContact O-N 3.09Å; I53-F66 HydrophobicContact CD1-CE1 3.59Å; I53-F66 HydrophobicContact CD1-CZ 3.92Å; I53-F66 HydrophobicContact CG1-CE1 4.07Å; I64-F66 HydrophobicContact CD1-CD1 4Å; I64-F66 HydrophobicContact CD1-CE1 3.88Å; I64-F66 HydrophobicContact CG1-CD1 4.25Å; I64-F66 HydrophobicContact CG1-CE1 4.33Å; F66-I68 HydrophobicContact CE2-CD1 3.88Å; F66-F72 HydrophobicContact CB-CB 4.26Å; F66-F72 HydrophobicContact CB-CD1 3.32Å; F66-F72 HydrophobicContact CB-CD2 3.97Å; F66-F72 HydrophobicContact CB-CE1 3.45Å; F66-F72 VanDerWaalsContact CB-CE1 3.45Å; F66-F72 HydrophobicContact CB-CE2 4.08Å; F66-F72 HydrophobicContact CB-CG 3.59Å; F66-F72 HydrophobicContact CB-CZ 3.83Å; F66-F72 HydrophobicContact CD1-CE1 4.3Å; F66-F72 HydrophobicContact CD1-CE2 4.31Å; F66-F72 AromaticContact CD1-CZ 3.97Å; F66-F72 HydrophobicContact CD1-CZ 3.97Å; F66-F72 HydrophobicContact CD2-CE1 4.26Å; F66-F72 HydrophobicContact CG-CD1 4.17Å; F66-F72 AromaticContact CG-CE1 3.77Å; F66-F72 HydrophobicContact CG-CE1 3.77Å; F66-F72 HydrophobicContact CG-CE2 4.45Å; F66-F72 AromaticContact CG-CZ 3.92Å; F66-F72 HydrophobicContact CG-CZ 3.92Å; F66-A86 HydrophobicContact CD2-CB 3.66Å; F66-A86 HydrophobicContact CE2-CB 3.57Å; F66-A86 HydrophobicContact CZ-CB 4.44Å; F66-W110 HydrophobicContact CE1-CH2 4.21Å; F66-W110 HydrophobicContact CE1-CZ2 4.43Å; F66-W110 HydrophobicContact CE2-CH2 4.46Å; F66-W110 AromaticContact CZ-CH2 3.84Å; F66-W110 HydrophobicContact CZ-CH2 3.84Å; F66-W110 HydrophobicContact CZ-CZ2 4.45Å
67R98.1Very high89.5Confident118 Ų11871.9 Ų71.945%0.44538%0.383SS..EExtended strand (participates in β ladder)trans-115.7137.6170.6-177.1165.4178.3159.23.6108.7E49 G69 E70E49-R67 HydrophobicContact CB-CG 4.27Å; E49-R67 WeakPolarHBondContact O-CA 3.23Å; R67-G69 PolarHBondContact O-N 2.83Å; R67-E70 HydrophobicContact CB-CB 4.27Å; R67-E70 HydrophobicContact CB-CG 4.3Å; R67-E70 WeakPolarHBondContact CD-OE1 3.12Å; R67-E70 HydrophobicContact CG-CG 4.44Å; R67-E70 IonicContact NE-OE1 3.39Å; R67-E70 PolarHBondContact O-N 2.88Å; R67-E70 VanDerWaalsContact O-N 3.11Å
68I97.9Very high88.7Confident23 Ų2372.5 Ų72.512%0.11838%0.384CS..THydrogen-bonded Turntrans-59.2130.8176.2-62.5-67.5000109.7E49 F51 F66 A86 W88 I94E49-I68 HydrophobicContact CB-CB 4.2Å; E49-I68 PolarHBondContact O-N 2.86Å; E49-I68 WeakPolarHBondContact OE2-CB 3.41Å; E49-I68 VanDerWaalsContact OE2-CG1 3.25Å; E49-I68 WeakPolarHBondContact OE2-CG1 3.34Å; F51-I68 HydrophobicContact CD2-CD1 4.31Å; F51-I68 HydrophobicContact CD2-CG1 4.01Å; F51-I68 HydrophobicContact CE2-CD1 4.1Å; F51-I68 HydrophobicContact CE2-CG1 3.68Å; F66-I68 HydrophobicContact CE2-CD1 3.88Å; I68-A86 HydrophobicContact CD1-CB 3.99Å; I68-W88 HydrophobicContact CG1-CZ2 4.43Å; I68-W88 HydrophobicContact CG2-CG 4.37Å; I68-I94 HydrophobicContact CD1-CD1 4.22Å; I68-I94 HydrophobicContact CD1-CG1 4.31Å; I68-I94 HydrophobicContact CD1-CG2 4.03Å
69G97.8Very high88.3Confident50 Ų5069.6 Ų69.652%0.51537%0.37SS..THydrogen-bonded Turntrans85.9-0.6-177.800000115.2R67 A86R67-G69 PolarHBondContact O-N 2.83Å; G69-A86 PolarHBondContact N-O 2.83Å
70E98Very high88.5Confident105 Ų10566.7 Ų66.749%0.49135%0.347SS..SBendtrans-115.8140.4178.7-63.8-178.7-172.800111.5R67R67-E70 HydrophobicContact CB-CB 4.27Å; R67-E70 HydrophobicContact CB-CG 4.3Å; R67-E70 WeakPolarHBondContact CD-OE1 3.12Å; R67-E70 HydrophobicContact CG-CG 4.44Å; R67-E70 IonicContact NE-OE1 3.39Å; R67-E70 PolarHBondContact O-N 2.88Å; R67-E70 VanDerWaalsContact O-N 3.11Å
71E97.1Very high88.8Confident120 Ų12068.1 Ų68.156%0.56136%0.357SS*.EExtended strand (participates in β ladder)trans-70.9141.6174.3-66.6-167.5130.200111.2K83 S84 L85E71-K83 IonicContact OE1-NZ 3.18Å; E71-K83 IonicContact OE2-NZ 3.79Å; E71-K83 PolarHBondContact OE2-NZ 2.89Å; E71-S84 CarbonylContact C-O 3.55Å; E71-S84 WeakPolarHBondContact CA-O 3.32Å; E71-L85 HydrophobicContact CG-CD1 4.44Å
72F95.6Very high89Confident21 Ų2164.8 Ų64.89%0.09234%0.336CS..EExtended strand (participates in β ladder)trans-139.4160.8173.666.1-78.4000111.3I64 F66 E74 K83 S84 A86 W110I64-F72 HydrophobicContact CB-CE2 4.33Å; I64-F72 HydrophobicContact CD1-CE2 4.34Å; F66-F72 HydrophobicContact CB-CB 4.26Å; F66-F72 HydrophobicContact CB-CD1 3.32Å; F66-F72 HydrophobicContact CB-CD2 3.97Å; F66-F72 HydrophobicContact CB-CE1 3.45Å; F66-F72 VanDerWaalsContact CB-CE1 3.45Å; F66-F72 HydrophobicContact CB-CE2 4.08Å; F66-F72 HydrophobicContact CB-CG 3.59Å; F66-F72 HydrophobicContact CB-CZ 3.83Å; F66-F72 HydrophobicContact CD1-CE1 4.3Å; F66-F72 HydrophobicContact CD1-CE2 4.31Å; F66-F72 AromaticContact CD1-CZ 3.97Å; F66-F72 HydrophobicContact CD1-CZ 3.97Å; F66-F72 HydrophobicContact CD2-CE1 4.26Å; F66-F72 HydrophobicContact CG-CD1 4.17Å; F66-F72 AromaticContact CG-CE1 3.77Å; F66-F72 HydrophobicContact CG-CE1 3.77Å; F66-F72 HydrophobicContact CG-CE2 4.45Å; F66-F72 AromaticContact CG-CZ 3.92Å; F66-F72 HydrophobicContact CG-CZ 3.92Å; F72-E74 HydrophobicContact CD2-CB 4.34Å; F72-E74 HydrophobicContact CE2-CB 3.99Å; F72-K83 WeakPolarHBondContact O-CA 3.3Å; F72-S84 WeakPolarHBondContact CD1-O 3.4Å; F72-S84 PolarHBondContact N-O 3.19Å; F72-S84 PolarHBondContact O-N 3.38Å; F72-A86 HydrophobicContact CE1-CB 4.33Å; F72-W110 HydrophobicContact CZ-CZ2 4.38Å
73N92.8Very high89.3Confident131 Ų13166.6 Ų66.670%0.70134%0.34SS*.EExtended strand (participates in β ladder)trans-89.8135175.3-62.3-58000109.9
74E88.1Confident89.4Confident32 Ų3262 Ų6215%0.1532%0.318CS..EExtended strand (participates in β ladder)trans-135.6152.6177.5177.1176.8-15500109.6I64 F72 V82 S84 Q98 W110I64-E74 HydrophobicContact CG2-CG 4.07Å; F72-E74 HydrophobicContact CD2-CB 4.34Å; F72-E74 HydrophobicContact CE2-CB 3.99Å; E74-V82 HydrophobicContact CB-CG2 3.86Å; E74-V82 HydrophobicContact CG-CG2 4.24Å; E74-V82 PolarHBondContact N-O 2.92Å; E74-V82 PolarHBondContact O-N 3.08Å; E74-S84 PolarHBondContact OE2-OG 2.66Å; E74-Q98 VanDerWaalsContact CD-NE2 3.31Å; E74-Q98 PolarHBondContact OE2-NE2 2.97Å; E74-W110 PolarHBondContact OE2-NE1 3.24Å
75E83.9Confident89.6Confident94 Ų9463.7 Ų63.744%0.43933%0.327SS..EExtended strand (participates in β ladder)trans-109.4122.7167.4-171.9-176.3130.100107.8R60 R80R60-E75 IonicContact NH1-OE1 3.67Å; R60-E75 PolarHBondContact NH1-OE1 3.46Å; E75-R80 WeakPolarHBondContact CA-O 3.33Å
76T76.5Confident89.7Confident10 Ų1058.8 Ų58.86%0.06130%0.301CS..  trans-68.2163.9176.262.20000110.7D78 G79 R80 V82T76-D78 WeakPolarHBondContact CB-OD1 3.33Å; T76-D78 PolarHBondContact O-N 2.86Å; T76-D78 VanDerWaalsContact O-N 3.09Å; T76-D78 PolarHBondContact OG1-OD1 2.71Å; T76-G79 PolarHBondContact O-N 3.39Å; T76-R80 PolarHBondContact N-O 2.88Å; T76-R80 WeakPolarHBondContact OG1-CB 3.2Å; T76-R80 PolarHBondContact OG1-N 2.89Å; T76-R80 VanDerWaalsContact OG1-N 3.15Å; T76-R80 PolarHBondContact OG1-O 2.83Å; T76-V82 HydrophobicContact CG2-CB 4.46Å; T76-V82 HydrophobicContact CG2-CG1 3.7Å; T76-V82 HydrophobicContact CG2-CG2 3.85Å
77V66.5Low89.7Confident88 Ų8861.1 Ų61.153%0.53332%0.316SS..THydrogen-bonded Turntrans-57-30.1-178.4173.40000112.7L20 G79L20-V77 HydrophobicContact CD2-CG1 4.45Å; V77-G79 VanDerWaalsContact C-N 3.33Å
78D71Confident89.7Confident49 Ų4958.9 Ų58.926%0.26231%0.307SS..THydrogen-bonded Turntrans-88.16177.664.1-47.3000114.1V25 T76 R80V25-D78 HydrophobicContact CG2-CB 3.79Å; T76-D78 WeakPolarHBondContact CB-OD1 3.33Å; T76-D78 PolarHBondContact O-N 2.86Å; T76-D78 VanDerWaalsContact O-N 3.09Å; T76-D78 PolarHBondContact OG1-OD1 2.71Å; D78-R80 IonicContact OD1-CZ 3.98Å; D78-R80 IonicContact OD1-NE 2.68Å; D78-R80 PolarHBondContact OD1-NE 3.03Å; D78-R80 IonicContact OD1-NH2 3.86Å; D78-R80 PolarHBondContact OD1-NH2 3.19Å; D78-R80 WeakPolarHBondContact OD2-CD 3.48Å; D78-R80 IonicContact OD2-CZ 2.77Å; D78-R80 IonicContact OD2-NE 2.73Å; D78-R80 PolarHBondContact OD2-NE 3.48Å; D78-R80 IonicContact OD2-NH2 2.78Å; D78-R80 PolarHBondContact OD2-NH2 2.95Å
79G75.4Confident89.6Confident36 Ų3662.9 Ų62.937%0.37133%0.325SS..SBendtrans89.76.6171.100000115.3T76 V77T76-G79 PolarHBondContact O-N 3.39Å; V77-G79 VanDerWaalsContact C-N 3.33Å
80R82.4Confident89.6Confident47 Ų4762.7 Ų62.718%0.17732%0.317CS..  trans-77.3137.1176.3-64.2176-66.6142.19.5109.8L23 E75 T76 D78 L100L23-R80 VanDerWaalsContact CD2-NH2 3.27Å; E75-R80 WeakPolarHBondContact CA-O 3.33Å; T76-R80 PolarHBondContact N-O 2.88Å; T76-R80 WeakPolarHBondContact OG1-CB 3.2Å; T76-R80 PolarHBondContact OG1-N 2.89Å; T76-R80 VanDerWaalsContact OG1-N 3.15Å; T76-R80 PolarHBondContact OG1-O 2.83Å; D78-R80 IonicContact OD1-CZ 3.98Å; D78-R80 IonicContact OD1-NE 2.68Å; D78-R80 PolarHBondContact OD1-NE 3.03Å; D78-R80 IonicContact OD1-NH2 3.86Å; D78-R80 PolarHBondContact OD1-NH2 3.19Å; D78-R80 WeakPolarHBondContact OD2-CD 3.48Å; D78-R80 IonicContact OD2-CZ 2.77Å; D78-R80 IonicContact OD2-NE 2.73Å; D78-R80 PolarHBondContact OD2-NE 3.48Å; D78-R80 IonicContact OD2-NH2 2.78Å; D78-R80 PolarHBondContact OD2-NH2 2.95Å; R80-L100 HydrophobicContact CB-CD2 3.69Å; R80-L100 HydrophobicContact CG-CD2 4.15Å
81K88.8Confident89.4Confident154 Ų15465.2 Ų65.267%0.6733%0.328SS*.EExtended strand (participates in β ladder)trans-82.7123.4172.9-65.1-179.1-178.3177.90109V101K81-V101 HydrophobicContact CB-CB 4.38Å; K81-V101 HydrophobicContact CB-CG2 4.31Å; K81-V101 PolarHBondContact O-N 3.36Å
82V91Very high89.4Confident1 Ų161.6 Ų61.61%0.00631%0.313CS..EExtended strand (participates in β ladder)trans-124.5148.7178.9-63.70000110.3E74 T76 Q98 T99 L100E74-V82 HydrophobicContact CB-CG2 3.86Å; E74-V82 HydrophobicContact CG-CG2 4.24Å; E74-V82 PolarHBondContact N-O 2.92Å; E74-V82 PolarHBondContact O-N 3.08Å; T76-V82 HydrophobicContact CG2-CB 4.46Å; T76-V82 HydrophobicContact CG2-CG1 3.7Å; T76-V82 HydrophobicContact CG2-CG2 3.85Å; V82-Q98 HydrophobicContact CB-CB 4.18Å; V82-Q98 HydrophobicContact CG1-CB 4.36Å; V82-Q98 HydrophobicContact CG2-CB 4.11Å; V82-Q98 HydrophobicContact CG2-CG 4.3Å; V82-T99 CarbonylContact C-O 3.51Å; V82-T99 WeakPolarHBondContact CA-O 3.45Å; V82-T99 WeakPolarHBondContact CB-O 3.34Å; V82-L100 HydrophobicContact CG1-CD2 3.82Å; V82-L100 HydrophobicContact CG1-CG 4.45Å
83K94.1Very high89.5Confident90 Ų9062.7 Ų62.739%0.39132%0.317SS..EExtended strand (participates in β ladder)trans-86.9127.9156.9-89.2-166.5176.4-1580108.6E71 F72 T99 V101E71-K83 IonicContact OE1-NZ 3.18Å; E71-K83 IonicContact OE2-NZ 3.79Å; E71-K83 PolarHBondContact OE2-NZ 2.89Å; F72-K83 WeakPolarHBondContact O-CA 3.3Å; K83-T99 PolarHBondContact N-O 3.48Å; K83-T99 PolarHBondContact O-N 3.41Å; K83-V101 HydrophobicContact CG-CG2 4.31Å
84S95.7Very high89.8Confident0 Ų056.5 Ų56.50%028%0.284CS..EExtended strand (participates in β ladder)trans-114.1139.8-177.8-66.60000110.1E71 F72 E74 Q97E71-S84 CarbonylContact C-O 3.55Å; E71-S84 WeakPolarHBondContact CA-O 3.32Å; F72-S84 WeakPolarHBondContact CD1-O 3.4Å; F72-S84 PolarHBondContact N-O 3.19Å; F72-S84 PolarHBondContact O-N 3.38Å; E74-S84 PolarHBondContact OE2-OG 2.66Å; S84-Q97 CarbonylContact C-O 3.45Å; S84-Q97 VanDerWaalsContact CA-O 3.27Å; S84-Q97 WeakPolarHBondContact CA-O 3.39Å
85L97.3Very high90.3Very high61 Ų6158 Ų5832%0.31929%0.289SS..EExtended strand (participates in β ladder)trans-130.4109.8174.5177.163.5000108.9E71 T87 C96 Q97E71-L85 HydrophobicContact CG-CD1 4.44Å; L85-T87 HydrophobicContact CG-CG2 4.31Å; L85-C96 VanDerWaalsContact O-CA 3.32Å; L85-C96 WeakPolarHBondContact O-CA 3.45Å; L85-Q97 PolarHBondContact N-O 3.42Å; L85-Q97 PolarHBondContact O-N 2.84Å
86A97.9Very high90.9Very high0 Ų053.5 Ų53.50%027%0.268CS..EExtended strand (participates in β ladder)trans-94.8131.1178.500000111.1F66 I68 G69 F72 I94 Y95 C96 W110F66-A86 HydrophobicContact CD2-CB 3.66Å; F66-A86 HydrophobicContact CE2-CB 3.57Å; F66-A86 HydrophobicContact CZ-CB 4.44Å; I68-A86 HydrophobicContact CD1-CB 3.99Å; G69-A86 PolarHBondContact N-O 2.83Å; F72-A86 HydrophobicContact CE1-CB 4.33Å; A86-I94 HydrophobicContact CB-CG2 4.11Å; A86-Y95 CarbonylContact C-O 3.6Å; A86-Y95 WeakPolarHBondContact CA-O 3.22Å; A86-C96 HydrophobicContact CB-CB 4.22Å; A86-W110 HydrophobicContact CB-CH2 4.37Å
87T98.1Very high91.8Very high53 Ų5357.7 Ų57.733%0.32529%0.287SS..EExtended strand (participates in β ladder)trans-137.5152.3-179.7540000110.9L85 E89 I94 Y95L85-T87 HydrophobicContact CG-CG2 4.31Å; T87-E89 PolarHBondContact O-N 2.82Å; T87-I94 WeakPolarHBondContact O-CA 3.34Å; T87-Y95 PolarHBondContact N-O 3.38Å; T87-Y95 PolarHBondContact O-N 3.22Å; T87-Y95 PolarHBondContact OG1-O 3.41Å
88W97.8Very high93.1Very high71 Ų7154.5 Ų54.527%0.26927%0.266SS..EExtended strand (participates in β ladder)trans-69.3120.7167.2-66.3112.3000110M1 P2 F4 E49 F51 I68 I94M1-W88 HydrophobicContact CG-CZ2 4.37Å; P2-W88 HydrophobicContact CG-CH2 3.63Å; P2-W88 HydrophobicContact CG-CZ3 3.69Å; F4-W88 HydrophobicContact CD2-CH2 4.21Å; F4-W88 AromaticContact CE2-CH2 3.63Å; F4-W88 HydrophobicContact CE2-CH2 3.63Å; F4-W88 AromaticContact CE2-CZ3 3.68Å; F4-W88 HydrophobicContact CE2-CZ3 3.68Å; F4-W88 HydrophobicContact CZ-CZ3 4.2Å; E49-W88 PolarHBondContact OE1-NE1 2.91Å; E49-W88 PolarHBondContact OE2-NE1 2.76Å; F51-W88 HydrophobicContact CE2-CZ2 4.22Å; F51-W88 HydrophobicContact CZ-CH2 4Å; F51-W88 AromaticContact CZ-CZ2 4Å; F51-W88 HydrophobicContact CZ-CZ2 4Å; I68-W88 HydrophobicContact CG1-CZ2 4.43Å; I68-W88 HydrophobicContact CG2-CG 4.37Å; W88-I94 HydrophobicContact CD2-CG1 4.39Å; W88-I94 HydrophobicContact CE3-CG1 3.71Å; W88-I94 HydrophobicContact CH2-CD1 3.91Å; W88-I94 HydrophobicContact CH2-CG1 3.78Å; W88-I94 HydrophobicContact CZ2-CG1 4.46Å; W88-I94 HydrophobicContact CZ3-CD1 4Å; W88-I94 HydrophobicContact CZ3-CG1 3.37Å
89E96.7Very high94Very high107 Ų10755.6 Ų55.650%0.528%0.275SS..EExtended strand (participates in β ladder)trans-87.4-33.8169.3-174.4178.4-111.400110.7T87 K93T87-E89 PolarHBondContact O-N 2.82Å; E89-K93 HydrophobicContact CB-CG 4.47Å; E89-K93 PolarHBondContact N-O 3.49Å; E89-K93 WeakPolarHBondContact OE2-CD 3.43Å; E89-K93 WeakPolarHBondContact OE2-CE 3.35Å; E89-K93 IonicContact OE2-NZ 3.42Å; E89-K93 PolarHBondContact OE2-NZ 3.12Å
90S96.6Very high94.7Very high47 Ų4755.8 Ų55.833%0.32927%0.267SS..EExtended strand (participates in β ladder)trans-146-178172.976.10000110.1N92 K93S90-N92 PolarHBondContact O-N 2.94Å; S90-N92 PolarHBondContact OG-N 3.26Å; S90-N92 PolarHBondContact OG-OD1 2.82Å; S90-K93 PolarHBondContact N-O 3.46Å; S90-K93 PolarHBondContact O-N 2.75Å; S90-K93 WeakPolarHBondContact OG-CB 3.44Å; S90-K93 PolarHBondContact OG-N 2.99Å
91E95.4Very high95Very high158 Ų15857.7 Ų57.774%0.73828%0.284SS*.THydrogen-bonded Turntrans-55-36.8176-179175.6-167.500112.7P2P2-E91 WeakPolarHBondContact CD-O 3.4Å; P2-E91 WeakPolarHBondContact CG-O 3.25Å
92N96.8Very high94.8Very high44 Ų4457.4 Ų57.424%0.23529%0.29CS..THydrogen-bonded Turntrans-116.39.5-173.369.1-40000113.8F4 S90 E113 L114 N115F4-N92 WeakPolarHBondContact CZ-O 3.17Å; S90-N92 PolarHBondContact O-N 2.94Å; S90-N92 PolarHBondContact OG-N 3.26Å; S90-N92 PolarHBondContact OG-OD1 2.82Å; N92-E113 WeakPolarHBondContact O-CA 3.43Å; N92-L114 PolarHBondContact ND2-O 3.48Å; N92-L114 PolarHBondContact O-N 3.41Å; N92-N115 PolarHBondContact ND2-OD1 2.95Å
93K97.9Very high94.3Very high43 Ų4360 Ų6019%0.18732%0.316CS..EExtended strand (participates in β ladder)trans-132125.2-174.3-169170.7178.3-159.10112.9E89 S90 R112 E113E89-K93 HydrophobicContact CB-CG 4.47Å; E89-K93 PolarHBondContact N-O 3.49Å; E89-K93 WeakPolarHBondContact OE2-CD 3.43Å; E89-K93 WeakPolarHBondContact OE2-CE 3.35Å; E89-K93 IonicContact OE2-NZ 3.42Å; E89-K93 PolarHBondContact OE2-NZ 3.12Å; S90-K93 PolarHBondContact N-O 3.46Å; S90-K93 PolarHBondContact O-N 2.75Å; S90-K93 WeakPolarHBondContact OG-CB 3.44Å; S90-K93 PolarHBondContact OG-N 2.99Å; K93-R112 WeakPolarHBondContact CA-O 3.31Å; K93-E113 HydrophobicContact CB-CB 4.26Å; K93-E113 HydrophobicContact CB-CG 4.05Å; K93-E113 HydrophobicContact CD-CB 4.13Å; K93-E113 HydrophobicContact CD-CG 4.15Å; K93-E113 HydrophobicContact CG-CB 3.91Å; K93-E113 HydrophobicContact CG-CG 4.15Å
94I98.1Very high93.6Very high1 Ų163.9 Ų63.91%0.00534%0.341CS..EExtended strand (participates in β ladder)trans-96.9133.1171.6-58.6170.1000108.2F4 F51 I68 A86 T87 W88 W110 T111 R112F4-I94 HydrophobicContact CE2-CD1 4.2Å; F4-I94 HydrophobicContact CE2-CG1 4.5Å; F4-I94 HydrophobicContact CZ-CD1 4.21Å; F4-I94 HydrophobicContact CZ-CG1 4.31Å; F51-I94 HydrophobicContact CD1-CD1 4.5Å; F51-I94 HydrophobicContact CE1-CD1 3.86Å; F51-I94 HydrophobicContact CE2-CD1 4.34Å; F51-I94 HydrophobicContact CZ-CD1 3.78Å; I68-I94 HydrophobicContact CD1-CD1 4.22Å; I68-I94 HydrophobicContact CD1-CG1 4.31Å; I68-I94 HydrophobicContact CD1-CG2 4.03Å; A86-I94 HydrophobicContact CB-CG2 4.11Å; T87-I94 WeakPolarHBondContact O-CA 3.34Å; W88-I94 HydrophobicContact CD2-CG1 4.39Å; W88-I94 HydrophobicContact CE3-CG1 3.71Å; W88-I94 HydrophobicContact CH2-CD1 3.91Å; W88-I94 HydrophobicContact CH2-CG1 3.78Å; W88-I94 HydrophobicContact CZ2-CG1 4.46Å; W88-I94 HydrophobicContact CZ3-CD1 4Å; W88-I94 HydrophobicContact CZ3-CG1 3.37Å; I94-W110 HydrophobicContact CG2-CH2 4.17Å; I94-W110 HydrophobicContact CG2-CZ3 3.89Å; I94-T111 CarbonylContact O-C 3.44Å; I94-T111 WeakPolarHBondContact O-CA 3.26Å; I94-T111 VanDerWaalsContact O-CB 3.32Å; I94-T111 WeakPolarHBondContact O-CB 3.44Å; I94-R112 PolarHBondContact N-O 3.46Å; I94-R112 PolarHBondContact O-N 3.5Å
95Y98.1Very high92.8Very high64 Ų6466.1 Ų66.125%0.25136%0.364SS..EExtended strand (participates in β ladder)trans-110.6135.1165.9177.6-91.4000109A86 T87 Q97 Y109 T111A86-Y95 CarbonylContact C-O 3.6Å; A86-Y95 WeakPolarHBondContact CA-O 3.22Å; T87-Y95 PolarHBondContact N-O 3.38Å; T87-Y95 PolarHBondContact O-N 3.22Å; T87-Y95 PolarHBondContact OG1-O 3.41Å; Y95-Q97 HydrophobicContact CE1-CB 3.93Å; Y95-Y109 HydrophobicContact CD2-CD2 4.16Å; Y95-Y109 HydrophobicContact CE2-CD1 4.48Å; Y95-Y109 AromaticContact CE2-CD2 3.49Å; Y95-Y109 HydrophobicContact CE2-CD2 3.49Å; Y95-Y109 VanDerWaalsContact CE2-CD2 3.49Å; Y95-Y109 HydrophobicContact CE2-CE2 4.17Å; Y95-Y109 AromaticContact CE2-CG 3.69Å; Y95-Y109 HydrophobicContact CE2-CG 3.69Å; Y95-Y109 WeakPolarHBondContact OH-CB 3.36Å; Y95-T111 HydrophobicContact CD2-CG2 3.61Å; Y95-T111 HydrophobicContact CE2-CG2 4.35Å; Y95-T111 HydrophobicContact CG-CG2 4.44Å
96C97.3Very high92.2Very high0 Ų064.2 Ų64.20%036%0.356CS..EExtended strand (participates in β ladder)trans-126.5115.5175.6-173.20000110.4L85 A86 Y109 W110L85-C96 VanDerWaalsContact O-CA 3.32Å; L85-C96 WeakPolarHBondContact O-CA 3.45Å; A86-C96 HydrophobicContact CB-CB 4.22Å; C96-Y109 CarbonylContact O-C 3.58Å; C96-Y109 WeakPolarHBondContact O-CA 3.49Å; C96-Y109 VanDerWaalsContact O-CB 3.24Å; C96-Y109 WeakPolarHBondContact O-CB 3.44Å; C96-W110 HydrophobicContact CB-CD2 3.37Å; C96-W110 HydrophobicContact CB-CE3 3.71Å; C96-W110 HydrophobicContact CB-CG 3.98Å; C96-W110 HydrophobicContact CB-CH2 3.6Å; C96-W110 HydrophobicContact CB-CZ2 3.27Å; C96-W110 HydrophobicContact CB-CZ3 3.81Å; C96-W110 PolarHBondContact N-O 3.16Å; C96-W110 PolarHBondContact O-N 2.94Å; C96-W110 WeakPolarHBondContact SG-CZ2 3.49Å; C96-W110 PolarHBondContact SG-NE1 2.93Å
97Q95.3Very high91.5Very high98 Ų9872.4 Ų72.446%0.45839%0.391SS..EExtended strand (participates in β ladder)trans-80.5134.9171.6-173.2177.4-28.500109.4S84 L85 Y95S84-Q97 CarbonylContact C-O 3.45Å; S84-Q97 VanDerWaalsContact CA-O 3.27Å; S84-Q97 WeakPolarHBondContact CA-O 3.39Å; L85-Q97 PolarHBondContact N-O 3.42Å; L85-Q97 PolarHBondContact O-N 2.84Å; Y95-Q97 HydrophobicContact CE1-CB 3.93Å
98Q93.3Very high91.3Very high20 Ų2070.3 Ų70.39%0.09338%0.378CS..EExtended strand (participates in β ladder)trans-115.6125.7173.7-59.7179.8-55.100109.6E74 V82 T108E74-Q98 VanDerWaalsContact CD-NE2 3.31Å; E74-Q98 PolarHBondContact OE2-NE2 2.97Å; V82-Q98 HydrophobicContact CB-CB 4.18Å; V82-Q98 HydrophobicContact CG1-CB 4.36Å; V82-Q98 HydrophobicContact CG2-CB 4.11Å; V82-Q98 HydrophobicContact CG2-CG 4.3Å; Q98-T108 WeakPolarHBondContact CB-O 3.49Å; Q98-T108 WeakPolarHBondContact CB-OG1 3.43Å; Q98-T108 PolarHBondContact N-O 3.25Å; Q98-T108 PolarHBondContact OE1-OG1 3.11Å
99T90.6Very high91.1Very high72 Ų7269.8 Ų69.844%0.44238%0.377SS..EExtended strand (participates in β ladder)trans-118.6128.2179.6-52.90000109V82 K83 V101V82-T99 CarbonylContact C-O 3.51Å; V82-T99 WeakPolarHBondContact CA-O 3.45Å; V82-T99 WeakPolarHBondContact CB-O 3.34Å; K83-T99 PolarHBondContact N-O 3.48Å; K83-T99 PolarHBondContact O-N 3.41Å; T99-V101 PolarHBondContact O-N 3.4Å
100L89.9Confident91.1Very high40 Ų4065 Ų6521%0.20935%0.354CS..EExtended strand (participates in β ladder)trans-60.2135.5177.8-70.5167.1000110.8R80 V82R80-L100 HydrophobicContact CB-CD2 3.69Å; R80-L100 HydrophobicContact CG-CD2 4.15Å; V82-L100 HydrophobicContact CG1-CD2 3.82Å; V82-L100 HydrophobicContact CG1-CG 4.45Å
101V88.8Confident91.1Very high88 Ų8863.1 Ų63.153%0.53334%0.34SS..SBendtrans-74.5-32.7175.9175.80000110.9K81 K83 T99K81-V101 HydrophobicContact CB-CB 4.38Å; K81-V101 HydrophobicContact CB-CG2 4.31Å; K81-V101 PolarHBondContact O-N 3.36Å; K83-V101 HydrophobicContact CG-CG2 4.31Å; T99-V101 PolarHBondContact O-N 3.4Å
102D84.1Confident91.2Very high148 Ų14856.3 Ų56.379%0.79131%0.308SS*.SBendtrans-146.7148.6179.7-171.521.9000110.5
103G80.4Confident91.3Very high54 Ų5456.9 Ų56.956%0.55731%0.309SS*.SBendtrans76.5-177.4-178.900000115.6
104D79.3Confident91.3Very high173 Ų17355.7 Ų55.793%0.92531%0.305SS*.  trans-106.4149.1174.7-68.4-49.6000110.3
105G79.7Confident91.2Very high46 Ų4659.5 Ų59.547%0.47433%0.325SS..  trans-179179.9177.500000112.6
106P83.3Confident91Very high22 Ų2259.1 Ų59.114%0.14334%0.341CS..  trans-61.5145.3-178.725.6-34.1000110.5L23 T108 A125 D126L23-P106 HydrophobicContact CD2-CG 3.6Å; P106-T108 HydrophobicContact CG-CG2 4.44Å; P106-T108 PolarHBondContact O-N 2.99Å; P106-A125 HydrophobicContact CB-CB 4.38Å; P106-D126 WeakPolarHBondContact CA-OD1 3.42Å; P106-D126 WeakPolarHBondContact CA-OD2 3.47Å; P106-D126 WeakPolarHBondContact CB-OD2 3.4Å
107K85.1Confident90.9Very high171 Ų17164.5 Ų64.574%0.74337%0.37SS*.  trans-70.8122171.2-70-178.3-178.8178.80108A125 D126K107-A125 WeakPolarHBondContact O-CA 3.35Å; K107-D126 PolarHBondContact N-OD1 3.41Å; K107-D126 PolarHBondContact O-N 2.71Å; K107-D126 VanDerWaalsContact O-N 3.08Å
108T92.3Very high90.9Very high9 Ų962.3 Ų62.36%0.05536%0.36CS..EExtended strand (participates in β ladder)trans-115.3150.8-179.5630000112.4L23 Q98 P106 G124 A125L23-T108 HydrophobicContact CD2-CG2 3.66Å; Q98-T108 WeakPolarHBondContact CB-O 3.49Å; Q98-T108 WeakPolarHBondContact CB-OG1 3.43Å; Q98-T108 PolarHBondContact N-O 3.25Å; Q98-T108 PolarHBondContact OE1-OG1 3.11Å; P106-T108 HydrophobicContact CG-CG2 4.44Å; P106-T108 PolarHBondContact O-N 2.99Å; T108-G124 VanDerWaalsContact CA-O 3.23Å; T108-G124 WeakPolarHBondContact CA-O 3.35Å; T108-G124 WeakPolarHBondContact CB-O 3.34Å; T108-A125 HydrophobicContact CG2-CB 4.1Å
109Y94.4Very high91.2Very high61 Ų6161.4 Ų61.424%0.23936%0.355CS..EExtended strand (participates in β ladder)trans-151.4163.9173.269-91000109.5Y95 C96 T111 G124Y95-Y109 HydrophobicContact CD2-CD2 4.16Å; Y95-Y109 HydrophobicContact CE2-CD1 4.48Å; Y95-Y109 AromaticContact CE2-CD2 3.49Å; Y95-Y109 HydrophobicContact CE2-CD2 3.49Å; Y95-Y109 VanDerWaalsContact CE2-CD2 3.49Å; Y95-Y109 HydrophobicContact CE2-CE2 4.17Å; Y95-Y109 AromaticContact CE2-CG 3.69Å; Y95-Y109 HydrophobicContact CE2-CG 3.69Å; Y95-Y109 WeakPolarHBondContact OH-CB 3.36Å; C96-Y109 CarbonylContact O-C 3.58Å; C96-Y109 WeakPolarHBondContact O-CA 3.49Å; C96-Y109 VanDerWaalsContact O-CB 3.24Å; C96-Y109 WeakPolarHBondContact O-CB 3.44Å; Y109-T111 HydrophobicContact CD2-CG2 4.02Å; Y109-T111 HydrophobicContact CE2-CG2 4.08Å; Y109-G124 PolarHBondContact N-O 2.88Å; Y109-G124 PolarHBondContact O-N 3.25Å
110W95.5Very high91.5Very high6 Ų659.2 Ų59.22%0.02334%0.342CS..EExtended strand (participates in β ladder)trans-134.3152164.557.7-101.3000111.4I64 F66 F72 E74 A86 I94 C96 R112 L121 T122 F123I64-W110 HydrophobicContact CD1-CZ2 4.32Å; F66-W110 HydrophobicContact CE1-CH2 4.21Å; F66-W110 HydrophobicContact CE1-CZ2 4.43Å; F66-W110 HydrophobicContact CE2-CH2 4.46Å; F66-W110 AromaticContact CZ-CH2 3.84Å; F66-W110 HydrophobicContact CZ-CH2 3.84Å; F66-W110 HydrophobicContact CZ-CZ2 4.45Å; F72-W110 HydrophobicContact CZ-CZ2 4.38Å; E74-W110 PolarHBondContact OE2-NE1 3.24Å; A86-W110 HydrophobicContact CB-CH2 4.37Å; I94-W110 HydrophobicContact CG2-CH2 4.17Å; I94-W110 HydrophobicContact CG2-CZ3 3.89Å; C96-W110 HydrophobicContact CB-CD2 3.37Å; C96-W110 HydrophobicContact CB-CE3 3.71Å; C96-W110 HydrophobicContact CB-CG 3.98Å; C96-W110 HydrophobicContact CB-CH2 3.6Å; C96-W110 HydrophobicContact CB-CZ2 3.27Å; C96-W110 HydrophobicContact CB-CZ3 3.81Å; C96-W110 PolarHBondContact N-O 3.16Å; C96-W110 PolarHBondContact O-N 2.94Å; C96-W110 WeakPolarHBondContact SG-CZ2 3.49Å; C96-W110 PolarHBondContact SG-NE1 2.93Å; W110-R112 HydrophobicContact CE3-CG 4.12Å; W110-R112 HydrophobicContact CZ3-CB 4.45Å; W110-R112 HydrophobicContact CZ3-CG 4.05Å; W110-L121 HydrophobicContact CB-CD1 4.48Å; W110-T122 CarbonylContact C-O 3.56Å; W110-T122 WeakPolarHBondContact CA-O 3.23Å; W110-F123 HydrophobicContact CB-CD1 3.77Å; W110-F123 HydrophobicContact CB-CE1 3.98Å
111T97.8Very high91.9Very high7 Ų757.5 Ų57.54%0.04333%0.333CS..EExtended strand (participates in β ladder)trans-126.1149.7171.671.40000111.4I94 Y95 Y109 L121 T122I94-T111 CarbonylContact O-C 3.44Å; I94-T111 WeakPolarHBondContact O-CA 3.26Å; I94-T111 VanDerWaalsContact O-CB 3.32Å; I94-T111 WeakPolarHBondContact O-CB 3.44Å; Y95-T111 HydrophobicContact CD2-CG2 3.61Å; Y95-T111 HydrophobicContact CE2-CG2 4.35Å; Y95-T111 HydrophobicContact CG-CG2 4.44Å; Y109-T111 HydrophobicContact CD2-CG2 4.02Å; Y109-T111 HydrophobicContact CE2-CG2 4.08Å; T111-L121 WeakPolarHBondContact O-CA 2.99Å; T111-L121 WeakPolarHBondContact O-CD1 3.5Å; T111-T122 PolarHBondContact N-O 2.88Å; T111-T122 PolarHBondContact O-N 3.36Å; T111-T122 WeakPolarHBondContact OG1-CB 3.4Å
112R97.9Very high92.3Very high16 Ų1654.4 Ų54.46%0.0631%0.314CS..EExtended strand (participates in β ladder)trans-129.4114.8171.9-76.7-176.3-177.9-133.9-4.5109.3F4 I53 K93 I94 W110 L119 T120 L121F4-R112 HydrophobicContact CE1-CB 4.08Å; I53-R112 VanDerWaalsContact CG2-NH2 3.34Å; K93-R112 WeakPolarHBondContact CA-O 3.31Å; I94-R112 PolarHBondContact N-O 3.46Å; I94-R112 PolarHBondContact O-N 3.5Å; W110-R112 HydrophobicContact CE3-CG 4.12Å; W110-R112 HydrophobicContact CZ3-CB 4.45Å; W110-R112 HydrophobicContact CZ3-CG 4.05Å; R112-L119 HydrophobicContact CB-CD1 4.05Å; R112-L119 HydrophobicContact CG-CD1 4.44Å; R112-T120 WeakPolarHBondContact CA-O 3.38Å; R112-L121 HydrophobicContact CG-CD1 3.86Å
113E98.2Very high92.8Very high55 Ų5549.6 Ų49.626%0.25729%0.286SS..EExtended strand (participates in β ladder)trans-115.9125.6179.9-170.7171-176.800110.5N92 K93 L119 T120N92-E113 WeakPolarHBondContact O-CA 3.43Å; K93-E113 HydrophobicContact CB-CB 4.26Å; K93-E113 HydrophobicContact CB-CG 4.05Å; K93-E113 HydrophobicContact CD-CB 4.13Å; K93-E113 HydrophobicContact CD-CG 4.15Å; K93-E113 HydrophobicContact CG-CB 3.91Å; K93-E113 HydrophobicContact CG-CG 4.15Å; E113-L119 WeakPolarHBondContact O-CA 3.46Å; E113-T120 PolarHBondContact N-O 3.03Å; E113-T120 PolarHBondContact O-N 2.87Å
114L97.9Very high93.4Very high18 Ų1847.2 Ų47.29%0.09426%0.261CS..EExtended strand (participates in β ladder)trans-98.1122.7-178.7-175.868.2000110.7P2 N3 F4 W8 N92P2-L114 HydrophobicContact CB-CD2 3.9Å; N3-L114 WeakPolarHBondContact O-CD2 3.43Å; F4-L114 HydrophobicContact CD1-CB 4.19Å; F4-L114 HydrophobicContact CD2-CD2 4.47Å; F4-L114 HydrophobicContact CE1-CB 3.67Å; F4-L114 HydrophobicContact CE2-CB 4.24Å; F4-L114 HydrophobicContact CZ-CB 3.71Å; W8-L114 HydrophobicContact CH2-CD1 3.42Å; W8-L114 VanDerWaalsContact CH2-CD1 3.42Å; W8-L114 HydrophobicContact CZ2-CD1 3.82Å; W8-L114 HydrophobicContact CZ3-CD1 4.47Å; N92-L114 PolarHBondContact ND2-O 3.48Å; N92-L114 PolarHBondContact O-N 3.41Å
115N95.9Very high94Very high81 Ų8139 Ų3943%0.43322%0.217SC..EExtended strand (participates in β ladder)trans-126.281.3176.4-69.2-58.2000109.3N92 N117 E118N92-N115 PolarHBondContact ND2-OD1 2.95Å; N115-N117 PolarHBondContact O-N 3.28Å; N115-N117 VanDerWaalsContact O-N 3.08Å; N115-E118 PolarHBondContact N-O 3.41Å; N115-E118 PolarHBondContact O-N 3.09Å
116G93.6Very high94.4Very high57 Ų5741.6 Ų41.659%0.58822%0.221SC*.THydrogen-bonded Turntrans63.7-107.6-175.700000112.2
117N94.8Very high94.8Very high113 Ų11347.7 Ų47.760%0.60425%0.252SS*.THydrogen-bonded Turntrans-99.38.1178.4-71.3-19.3000113.4W8 N115 V135 R136W8-N117 WeakPolarHBondContact CZ3-O 3.34Å; N115-N117 PolarHBondContact O-N 3.28Å; N115-N117 VanDerWaalsContact O-N 3.08Å; N117-V135 WeakPolarHBondContact O-CA 3.42Å; N117-R136 HydrophobicContact CB-CB 4.35Å; N117-R136 PolarHBondContact O-N 3.13Å
118E97.3Very high95.2Very high52 Ų5240.9 Ų40.924%0.24323%0.225CC..EExtended strand (participates in β ladder)trans-111.9136.8175.3-162.1170.1100.100110.2K11 N115 I133 Y134K11-E118 IonicContact NZ-OE2 2.83Å; K11-E118 PolarHBondContact NZ-OE2 3.15Å; N115-E118 PolarHBondContact N-O 3.41Å; N115-E118 PolarHBondContact O-N 3.09Å; E118-I133 HydrophobicContact CG-CG2 3.34Å; E118-I133 WeakPolarHBondContact OE1-CG2 3.18Å; E118-I133 WeakPolarHBondContact OE2-CG2 3.35Å; E118-Y134 CarbonylContact C-O 3.52Å; E118-Y134 WeakPolarHBondContact CA-O 3.34Å; E118-Y134 WeakPolarHBondContact CG-O 3.29Å
119L97.9Very high95.4Very high1 Ų143.3 Ų43.31%0.00524%0.239CC..EExtended strand (participates in β ladder)trans-118.6114.4175.7173.268.8000108.4F4 W8 I44 R112 E113 Y134F4-L119 HydrophobicContact CD1-CD1 3.76Å; F4-L119 HydrophobicContact CE1-CD1 3.69Å; W8-L119 HydrophobicContact CD2-CB 4.01Å; W8-L119 HydrophobicContact CD2-CD2 3.94Å; W8-L119 HydrophobicContact CE3-CB 3.53Å; W8-L119 HydrophobicContact CE3-CD2 4.3Å; W8-L119 HydrophobicContact CG-CD2 4.11Å; W8-L119 HydrophobicContact CH2-CB 3.87Å; W8-L119 HydrophobicContact CZ2-CB 4.29Å; W8-L119 HydrophobicContact CZ3-CB 3.46Å; W8-L119 VanDerWaalsContact CZ3-CB 3.46Å; I44-L119 HydrophobicContact CD1-CD2 3.78Å; R112-L119 HydrophobicContact CB-CD1 4.05Å; R112-L119 HydrophobicContact CG-CD1 4.44Å; E113-L119 WeakPolarHBondContact O-CA 3.46Å; L119-Y134 PolarHBondContact N-O 3.08Å; L119-Y134 PolarHBondContact O-N 3.29Å
120T98.1Very high95.5Very high26 Ų2640.4 Ų40.416%0.1623%0.228CC..EExtended strand (participates in β ladder)trans-91.4117.4174.6-51.10000108.9R112 E113 T131R112-T120 WeakPolarHBondContact CA-O 3.38Å; E113-T120 PolarHBondContact N-O 3.03Å; E113-T120 PolarHBondContact O-N 2.87Å; T120-T131 HydrophobicContact CG2-CG2 3.93Å
121L97.1Very high95.6Very high4 Ų442 Ų422%0.02124%0.239CC..EExtended strand (participates in β ladder)trans-106.1122.3174.6173.760.8000108.9W110 T111 R112 F123 T131 R132 Y134W110-L121 HydrophobicContact CB-CD1 4.48Å; T111-L121 WeakPolarHBondContact O-CA 2.99Å; T111-L121 WeakPolarHBondContact O-CD1 3.5Å; R112-L121 HydrophobicContact CG-CD1 3.86Å; L121-F123 HydrophobicContact CD1-CE1 4.31Å; L121-F123 HydrophobicContact CD1-CE2 4.17Å; L121-F123 HydrophobicContact CD1-CZ 3.96Å; L121-F123 HydrophobicContact CD2-CD2 4.49Å; L121-F123 HydrophobicContact CD2-CE2 3.45Å; L121-F123 VanDerWaalsContact CD2-CE2 3.45Å; L121-F123 HydrophobicContact CD2-CZ 3.52Å; L121-F123 HydrophobicContact CG-CD2 4.22Å; L121-F123 HydrophobicContact CG-CE2 3.61Å; L121-F123 HydrophobicContact CG-CZ 3.85Å; L121-T131 CarbonylContact O-C 3.58Å; L121-T131 WeakPolarHBondContact O-CA 3.37Å; L121-R132 HydrophobicContact CB-CB 4.27Å; L121-R132 PolarHBondContact N-O 2.87Å; L121-R132 PolarHBondContact O-N 2.82Å; L121-Y134 HydrophobicContact CB-CD2 4.32Å; L121-Y134 HydrophobicContact CB-CE2 3.98Å; L121-Y134 HydrophobicContact CD2-CE2 3.77Å
122T97.1Very high95.5Very high23 Ų2342.3 Ų42.314%0.14124%0.239CC..EExtended strand (participates in β ladder)trans-115.3134.7174.8-56.80000109.2W110 T111 V129 C130W110-T122 CarbonylContact C-O 3.56Å; W110-T122 WeakPolarHBondContact CA-O 3.23Å; T111-T122 PolarHBondContact N-O 2.88Å; T111-T122 PolarHBondContact O-N 3.36Å; T111-T122 WeakPolarHBondContact OG1-CB 3.4Å; T122-V129 HydrophobicContact CG2-CG1 3.35Å; T122-C130 CarbonylContact C-O 3.53Å; T122-C130 VanDerWaalsContact CA-O 3.3Å; T122-C130 WeakPolarHBondContact CA-O 3.31Å
123F94.8Very high95.5Very high47 Ų4743.3 Ų43.321%0.20625%0.245CC..EExtended strand (participates in β ladder)trans-113.5132.6168.7-63.9-78.6000108.7L19 W110 L121 V129 C130L19-F123 HydrophobicContact CD1-CB 4.12Å; L19-F123 HydrophobicContact CD2-CB 3.55Å; L19-F123 HydrophobicContact CD2-CD2 4.47Å; L19-F123 HydrophobicContact CD2-CG 4.13Å; L19-F123 HydrophobicContact CG-CB 4.5Å; W110-F123 HydrophobicContact CB-CD1 3.77Å; W110-F123 HydrophobicContact CB-CE1 3.98Å; L121-F123 HydrophobicContact CD1-CE1 4.31Å; L121-F123 HydrophobicContact CD1-CE2 4.17Å; L121-F123 HydrophobicContact CD1-CZ 3.96Å; L121-F123 HydrophobicContact CD2-CD2 4.49Å; L121-F123 HydrophobicContact CD2-CE2 3.45Å; L121-F123 VanDerWaalsContact CD2-CE2 3.45Å; L121-F123 HydrophobicContact CD2-CZ 3.52Å; L121-F123 HydrophobicContact CG-CD2 4.22Å; L121-F123 HydrophobicContact CG-CE2 3.61Å; L121-F123 HydrophobicContact CG-CZ 3.85Å; F123-V129 WeakPolarHBondContact O-CA 3.28Å; F123-C130 HydrophobicContact CB-CB 4.33Å; F123-C130 PolarHBondContact N-O 3.16Å; F123-C130 PolarHBondContact O-N 2.83Å
124G94.2Very high95.4Very high3 Ų340.9 Ų40.93%0.03123%0.234CC..EExtended strand (participates in β ladder)trans-116.2142.317200000111.7T108 Y109 V128T108-G124 VanDerWaalsContact CA-O 3.23Å; T108-G124 WeakPolarHBondContact CA-O 3.35Å; T108-G124 WeakPolarHBondContact CB-O 3.34Å; Y109-G124 PolarHBondContact N-O 2.88Å; Y109-G124 PolarHBondContact O-N 3.25Å; G124-V128 WeakPolarHBondContact CA-O 3.31Å
125A91.9Very high95.3Very high0 Ų042.4 Ų42.40%024%0.244CC..EExtended strand (participates in β ladder)trans-139108.2166.300000107.8L19 A22 L23 P106 K107 T108 D127 V128L19-A125 HydrophobicContact CD1-CB 3.74Å; A22-A125 HydrophobicContact CB-CB 4.3Å; L23-A125 HydrophobicContact CD2-CB 3.54Å; L23-A125 HydrophobicContact CG-CB 4.24Å; P106-A125 HydrophobicContact CB-CB 4.38Å; K107-A125 WeakPolarHBondContact O-CA 3.35Å; T108-A125 HydrophobicContact CG2-CB 4.1Å; A125-D127 PolarHBondContact O-N 3.22Å; A125-D127 VanDerWaalsContact O-N 3.16Å; A125-V128 PolarHBondContact N-O 2.84Å; A125-V128 PolarHBondContact O-N 3.35Å
126D87.6Confident95.3Very high102 Ų10241.7 Ų41.755%0.54524%0.235SC..THydrogen-bonded Turntrans50.4-113.4-170.4-61-29.1000112.6P106 K107P106-D126 WeakPolarHBondContact CA-OD1 3.42Å; P106-D126 WeakPolarHBondContact CA-OD2 3.47Å; P106-D126 WeakPolarHBondContact CB-OD2 3.4Å; K107-D126 PolarHBondContact N-OD1 3.41Å; K107-D126 PolarHBondContact O-N 2.71Å; K107-D126 VanDerWaalsContact O-N 3.08Å
127D90.9Very high95.1Very high149 Ų14946.4 Ų46.480%0.79724%0.241SC*.THydrogen-bonded Turntrans-90.4-6.7179.165.1-34.3000113.7A125A125-D127 PolarHBondContact O-N 3.22Å; A125-D127 VanDerWaalsContact O-N 3.16Å
128V94.6Very high95.2Very high28 Ų2843.1 Ų43.117%0.1722%0.223CC..EExtended strand (participates in β ladder)trans-93126.7-178-178.60000110.9E18 L19 A22 G124 A125E18-V128 HydrophobicContact CB-CG1 4.19Å; L19-V128 HydrophobicContact CB-CG1 4.39Å; A22-V128 HydrophobicContact CB-CB 4.03Å; A22-V128 HydrophobicContact CB-CG1 4.48Å; A22-V128 HydrophobicContact CB-CG2 3.84Å; G124-V128 WeakPolarHBondContact CA-O 3.31Å; A125-V128 PolarHBondContact N-O 2.84Å; A125-V128 PolarHBondContact O-N 3.35Å
129V96.3Very high95.1Very high60 Ų6042.6 Ų42.636%0.36422%0.222SC..EExtended strand (participates in β ladder)trans-118.2130.8178.1-178.40000109.9N15 T122 F123N15-V129 WeakPolarHBondContact CB-O 3.28Å; N15-V129 PolarHBondContact ND2-O 3.08Å; T122-V129 HydrophobicContact CG2-CG1 3.35Å; F123-V129 WeakPolarHBondContact O-CA 3.28Å
130C95.8Very high94.9Very high0 Ų044.9 Ų44.90%023%0.234CC..EExtended strand (participates in β ladder)trans-113.4133.8169.9166.80000109.3E14 L19 T122 F123E14-C130 WeakPolarHBondContact O-CA 3.41Å; E14-C130 PolarHBondContact O-SG 2.78Å; L19-C130 HydrophobicContact CB-CB 3.85Å; L19-C130 HydrophobicContact CD1-CB 4.39Å; L19-C130 HydrophobicContact CD2-CB 3.92Å; L19-C130 HydrophobicContact CG-CB 4.27Å; T122-C130 CarbonylContact C-O 3.53Å; T122-C130 VanDerWaalsContact CA-O 3.3Å; T122-C130 WeakPolarHBondContact CA-O 3.31Å; F123-C130 HydrophobicContact CB-CB 4.33Å; F123-C130 PolarHBondContact N-O 3.16Å; F123-C130 PolarHBondContact O-N 2.83Å
131T97.3Very high94.7Very high41 Ų4146 Ų4625%0.25224%0.239SC..EExtended strand (participates in β ladder)trans-119.4134178.5-59.60000109.9S13 E14 T120 L121S13-T131 WeakPolarHBondContact CA-O 3.38Å; E14-T131 PolarHBondContact N-O 2.99Å; E14-T131 PolarHBondContact O-N 2.93Å; T120-T131 HydrophobicContact CG2-CG2 3.93Å; L121-T131 CarbonylContact O-C 3.58Å; L121-T131 WeakPolarHBondContact O-CA 3.37Å
132R96.2Very high94.6Very high13 Ų1348.6 Ų48.65%0.04925%0.252CS..EExtended strand (participates in β ladder)trans-127.1132.4173.9-71.2-174.9168.2177-1.9109.7M10 S12 S13 F16 L121 Y134M10-R132 HydrophobicContact SD-CG 4.17Å; S12-R132 WeakPolarHBondContact O-CA 3.37Å; S13-R132 WeakPolarHBondContact OG-CG 3.45Å; S13-R132 PolarHBondContact OG-NE 2.83Å; S13-R132 VanDerWaalsContact OG-NE 3.08Å; F16-R132 VanDerWaalsContact CE2-NH2 3.27Å; L121-R132 HydrophobicContact CB-CB 4.27Å; L121-R132 PolarHBondContact N-O 2.87Å; L121-R132 PolarHBondContact O-N 2.82Å; R132-Y134 HydrophobicContact CB-CD2 4.3Å; R132-Y134 HydrophobicContact CB-CE2 3.57Å
133I97.3Very high94.4Very high37 Ų3750.3 Ų50.319%0.1926%0.26CS..EExtended strand (participates in β ladder)trans-107.6129.2177.7-57.6-177.6000107.7K11 S12 E118K11-I133 HydrophobicContact CB-CG2 4.39Å; K11-I133 HydrophobicContact CD-CG2 4.2Å; K11-I133 PolarHBondContact N-O 3.44Å; S12-I133 PolarHBondContact N-O 2.99Å; S12-I133 PolarHBondContact O-N 3.22Å; S12-I133 WeakPolarHBondContact OG-CB 3.17Å; E118-I133 HydrophobicContact CG-CG2 3.34Å; E118-I133 WeakPolarHBondContact OE1-CG2 3.18Å; E118-I133 WeakPolarHBondContact OE2-CG2 3.35Å
134Y97.1Very high94.4Very high3 Ų350.6 Ų50.61%0.01226%0.264CS..EExtended strand (participates in β ladder)trans-117.4147.7174.8-63.8-104.6000110.2W8 K9 M10 P40 V42 E118 L119 L121 R132W8-Y134 HydrophobicContact CB-CD1 4.21Å; W8-Y134 HydrophobicContact CB-CG 4.45Å; K9-Y134 CarbonylContact O-C 3.57Å; K9-Y134 VanDerWaalsContact O-CA 3.25Å; K9-Y134 WeakPolarHBondContact O-CA 3.47Å; M10-Y134 HydrophobicContact CB-CD1 3.94Å; M10-Y134 HydrophobicContact CB-CE1 3.71Å; M10-Y134 HydrophobicContact CG-CD1 4.46Å; M10-Y134 HydrophobicContact CG-CE1 4.12Å; P40-Y134 HydrophobicContact CG-CE1 3.94Å; P40-Y134 WeakPolarHBondContact CG-OH 3.26Å; V42-Y134 HydrophobicContact CB-CD1 4.48Å; V42-Y134 HydrophobicContact CB-CE1 4.31Å; V42-Y134 HydrophobicContact CG2-CD1 4.22Å; V42-Y134 HydrophobicContact CG2-CE1 3.58Å; E118-Y134 CarbonylContact C-O 3.52Å; E118-Y134 WeakPolarHBondContact CA-O 3.34Å; E118-Y134 WeakPolarHBondContact CG-O 3.29Å; L119-Y134 PolarHBondContact N-O 3.08Å; L119-Y134 PolarHBondContact O-N 3.29Å; L121-Y134 HydrophobicContact CB-CD2 4.32Å; L121-Y134 HydrophobicContact CB-CE2 3.98Å; L121-Y134 HydrophobicContact CD2-CE2 3.77Å; R132-Y134 HydrophobicContact CB-CD2 4.3Å; R132-Y134 HydrophobicContact CB-CE2 3.57Å
135V96.6Very high94.4Very high51 Ų5154.2 Ų54.231%0.30928%0.282SS..EExtended strand (participates in β ladder)trans-113.1142.3170.3-67.40000109.3W8 K9 K11 N117 E137W8-V135 WeakPolarHBondContact CA-O 3.46Å; K9-V135 PolarHBondContact N-O 3.33Å; K9-V135 PolarHBondContact O-N 3.11Å; K11-V135 HydrophobicContact CB-CG1 4.24Å; K11-V135 HydrophobicContact CD-CG1 3.75Å; N117-V135 WeakPolarHBondContact O-CA 3.42Å; V135-E137 PolarHBondContact O-N 3.37Å
136R95.4Very high94.6Very high66 Ų6658.8 Ų58.825%0.24931%0.305CS..EExtended strand (participates in β ladder)trans-64.5130.3175.1-167.8-176.6-66.6-86.65.5109.1N3 A5 N7 W8 N117N3-R136 PolarHBondContact O-NH2 3.43Å; A5-R136 PolarHBondContact O-NH1 3.29Å; N7-R136 WeakPolarHBondContact O-CA 3.39Å; W8-R136 HydrophobicContact CE3-CB 4.03Å; W8-R136 VanDerWaalsContact CE3-N 3.32Å; W8-R136 HydrophobicContact CH2-CB 3.99Å; W8-R136 HydrophobicContact CH2-CG 4.5Å; W8-R136 VanDerWaalsContact CZ2-CZ 3.42Å; W8-R136 VanDerWaalsContact CZ2-NH2 3.33Å; W8-R136 HydrophobicContact CZ3-CB 3.74Å; N117-R136 HydrophobicContact CB-CB 4.35Å; N117-R136 PolarHBondContact O-N 3.13Å
137E89.9Confident95.2Very high155 Ų15554.8 Ų54.872%0.72428%0.283SS*.  trans-75.20169.7-69.2-166.2157.200111.8N7 K9 V135N7-E137 HydrophobicContact CB-CB 4.24Å; N7-E137 PolarHBondContact O-N 3.35Å; K9-E137 HydrophobicContact CB-CG 3.88Å; V135-E137 PolarHBondContact O-N 3.37Å

Retrieved 137 of 137 residues in 123.2 ms (Link to these results)

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