X5J4Q1_MOUSE Loading...

IgM heavy chain VDJ region

AlphaFold DB , UniProt , Accession X5J4Q1, Species MOUSE (Mus musculus, Mouse), Gene Ighv4-2, Length 100 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
1L97.3Very high95.9Very high64 Ų6456.3 Ų56.334%0.33540%0.4SS..  0148.80-56.5179.9000109.8W17 Y61 L62 M64 Y75 T94 V96L1-W17 HydrophobicContact CB-CH2 3.68Å; L1-W17 HydrophobicContact CB-CZ2 4.16Å; L1-W17 HydrophobicContact CB-CZ3 4.2Å; L1-W17 HydrophobicContact CD1-CH2 4.37Å; L1-W17 HydrophobicContact CD1-CZ3 4.02Å; L1-Y61 CarbonylContact O-C 3.59Å; L1-Y61 VanDerWaalsContact O-CA 3.3Å; L1-Y61 WeakPolarHBondContact O-CA 3.41Å; L1-L62 HydrophobicContact CB-CB 4.21Å; L1-L62 HydrophobicContact CD1-CD2 4.3Å; L1-L62 PolarHBondContact N-O 3.25Å; L1-L62 PolarHBondContact O-N 3.31Å; L1-M64 HydrophobicContact CD1-SD 4.21Å; L1-M64 HydrophobicContact CG-SD 4.01Å; L1-Y75 VanDerWaalsContact CD1-CB 3.44Å; L1-Y75 HydrophobicContact CD1-CD1 4.03Å; L1-Y75 HydrophobicContact CD1-CD2 4.36Å; L1-Y75 HydrophobicContact CD1-CG 3.7Å; L1-T94 HydrophobicContact CD1-CG2 3.8Å; L1-T94 HydrophobicContact CD2-CG2 3.89Å; L1-T94 HydrophobicContact CG-CG2 4.39Å; L1-V96 HydrophobicContact CD1-CG2 4.01Å; L1-V96 HydrophobicContact CD2-CG2 3.87Å; L1-V96 HydrophobicContact CG-CG2 4.4Å
2S98.1Very high95.7Very high84 Ų8466.5 Ų66.559%0.58742%0.423SS*.EExtended strand (participates in β ladder)trans-124.9150.317054.50000109.6L60S2-L60 CarbonylContact C-O 3.6Å; S2-L60 VanDerWaalsContact CA-O 3.3Å; S2-L60 WeakPolarHBondContact CA-O 3.33Å
3C98.1Very high95.7Very high19 Ų1966.5 Ų66.513%0.12841%0.41CS..EExtended strand (participates in β ladder)trans-138.3110.4174.5166.10000108.9W17 T59 L60 C77C3-W17 HydrophobicContact CB-CH2 3.91Å; C3-W17 HydrophobicContact CB-CZ2 4.03Å; C3-T59 CarbonylContact O-C 3.55Å; C3-T59 WeakPolarHBondContact O-CA 3.47Å; C3-L60 HydrophobicContact CB-CB 4.42Å; C3-L60 PolarHBondContact N-O 3.14Å; C3-L60 PolarHBondContact O-N 2.97Å; C3-C77 HydrophobicContact CB-CB 3.4Å; C3-C77 WeakPolarHBondContact CB-SG 3.43Å; C3-C77 WeakPolarHBondContact SG-CB 3.32Å; C3-C77 CovalentContact SG-SG 2.02Å; C3-C77 PolarHBondContact SG-SG 3.09Å
4A97.9Very high95.7Very high79 Ų7966.5 Ų66.565%0.65340%0.399SS*.EExtended strand (participates in β ladder)trans-83.9123.9174.200000109.5
5A96.1Very high95.8Very high17 Ų1762.4 Ų62.414%0.1437%0.374CS..  trans-89.7146177.500000111.2F8 F10 N58A5-F8 HydrophobicContact CB-CE1 3.97Å; A5-F8 HydrophobicContact CB-CE2 4.38Å; A5-F8 HydrophobicContact CB-CZ 3.67Å; A5-F10 HydrophobicContact CB-CB 4.25Å; A5-F10 HydrophobicContact CB-CD2 3.42Å; A5-F10 VanDerWaalsContact CB-CD2 3.42Å; A5-F10 HydrophobicContact CB-CE2 4.1Å; A5-F10 HydrophobicContact CB-CG 4.19Å; A5-N58 PolarHBondContact N-O 3.25Å
6S94.7Very high95.9Very high103 Ų10358.5 Ų58.572%0.7235%0.351SS*.  trans-145.5160.8173.562.10000109.9F8S6-F8 VanDerWaalsContact C-N 3.33Å; S6-F8 WeakPolarHBondContact O-CD1 3.23Å; S6-F8 PolarHBondContact O-N 2.93Å
7G93.8Very high96.1Very high89 Ų8955.3 Ų55.392%0.91833%0.331SS*.SBendtrans82.31.9178.600000115.7
8F92.3Very high96.2Very high39 Ų3952.4 Ų52.417%0.17131%0.313CS..SBendtrans-155.4164.7172.763.3-84.7000111.5A5 S6 F10 Y13 M15 R79 V89A5-F8 HydrophobicContact CB-CE1 3.97Å; A5-F8 HydrophobicContact CB-CE2 4.38Å; A5-F8 HydrophobicContact CB-CZ 3.67Å; S6-F8 VanDerWaalsContact C-N 3.33Å; S6-F8 WeakPolarHBondContact O-CD1 3.23Å; S6-F8 PolarHBondContact O-N 2.93Å; F8-F10 HydrophobicContact CE2-CB 4.33Å; F8-F10 HydrophobicContact CE2-CD2 4.35Å; F8-F10 PolarHBondContact O-N 2.86Å; F8-Y13 AromaticContact CD2-CD2 3.72Å; F8-Y13 HydrophobicContact CD2-CD2 3.72Å; F8-Y13 HydrophobicContact CD2-CE2 4.15Å; F8-Y13 HydrophobicContact CD2-CG 4.45Å; F8-Y13 HydrophobicContact CE2-CD2 4.24Å; F8-M15 HydrophobicContact CE2-SD 3.98Å; F8-M15 HydrophobicContact CZ-CE 4.26Å; F8-M15 HydrophobicContact CZ-SD 3.96Å; F8-R79 HydrophobicContact CE2-CG 4.38Å; F8-R79 HydrophobicContact CZ-CB 4.4Å; F8-V89 HydrophobicContact CE1-CG1 4.27Å
9D94.6Very high96.3Very high80 Ų8050.5 Ų50.543%0.42830%0.3SS..  trans-76.389.1174.2-176.6-5.2000110.5S11 R12 Y13D9-S11 PolarHBondContact O-N 3.19Å; D9-S11 VanDerWaalsContact O-N 3.08Å; D9-S11 WeakPolarHBondContact OD1-CB 3.35Å; D9-S11 PolarHBondContact OD1-N 3.09Å; D9-S11 PolarHBondContact OD1-OG 3.21Å; D9-R12 HydrophobicContact CB-CG 4.34Å; D9-R12 PolarHBondContact O-N 3.01Å; D9-R12 WeakPolarHBondContact OD2-CD 3.45Å; D9-R12 VanDerWaalsContact OD2-CG 3.26Å; D9-R12 WeakPolarHBondContact OD2-CG 3.35Å; D9-Y13 VanDerWaalsContact O-CD2 3.24Å; D9-Y13 WeakPolarHBondContact O-CD2 3.5Å
10F95.8Very high96.3Very high0 Ų051.5 Ų51.50%030%0.301CS..G310 helixtrans-48.6-37.1-178.9178.2-98.8000113A5 F8 R12 Y13 M15 R53 N55 N58 L60A5-F10 HydrophobicContact CB-CB 4.25Å; A5-F10 HydrophobicContact CB-CD2 3.42Å; A5-F10 VanDerWaalsContact CB-CD2 3.42Å; A5-F10 HydrophobicContact CB-CE2 4.1Å; A5-F10 HydrophobicContact CB-CG 4.19Å; F8-F10 HydrophobicContact CE2-CB 4.33Å; F8-F10 HydrophobicContact CE2-CD2 4.35Å; F8-F10 PolarHBondContact O-N 2.86Å; F10-R12 PolarHBondContact O-N 3.15Å; F10-R12 VanDerWaalsContact O-N 3.14Å; F10-Y13 PolarHBondContact O-N 3.5Å; F10-M15 HydrophobicContact CD2-CE 4.34Å; F10-M15 HydrophobicContact CD2-CG 3.93Å; F10-M15 HydrophobicContact CD2-SD 3.93Å; F10-M15 HydrophobicContact CE2-CB 4.42Å; F10-M15 HydrophobicContact CE2-CE 4.01Å; F10-M15 HydrophobicContact CE2-CG 3.46Å; F10-M15 VanDerWaalsContact CE2-CG 3.46Å; F10-M15 HydrophobicContact CE2-SD 3.91Å; F10-M15 HydrophobicContact CZ-CG 4.02Å; F10-R53 VanDerWaalsContact CD1-NH2 3.25Å; F10-R53 HydrophobicContact CE1-CB 4.18Å; F10-R53 HydrophobicContact CZ-CB 4.14Å; F10-R53 PolarHBondContact O-NH2 2.86Å; F10-N55 WeakPolarHBondContact CD1-OD1 3.36Å; F10-N55 WeakPolarHBondContact CE1-OD1 3.31Å; F10-N58 HydrophobicContact CB-CB 3.9Å; F10-N58 WeakPolarHBondContact CB-OD1 3.32Å; F10-N58 HydrophobicContact CD1-CB 4.37Å; F10-N58 HydrophobicContact CG-CB 4.14Å; F10-L60 HydrophobicContact CE2-CB 4.21Å; F10-L60 HydrophobicContact CZ-CB 4.11Å
11S95.7Very high96.3Very high45 Ų4550 Ų5032%0.31530%0.295SS..G310 helixtrans-64.8-18.7-175.876.70000113.9D9 P34D9-S11 PolarHBondContact O-N 3.19Å; D9-S11 VanDerWaalsContact O-N 3.08Å; D9-S11 WeakPolarHBondContact OD1-CB 3.35Å; D9-S11 PolarHBondContact OD1-N 3.09Å; D9-S11 PolarHBondContact OD1-OG 3.21Å; S11-P34 VanDerWaalsContact O-CB 3.28Å; S11-P34 WeakPolarHBondContact O-CB 3.22Å
12R94.5Very high96.2Very high179 Ų17951.9 Ų51.968%0.67531%0.311SS*.G310 helixtrans-96.4-8.5-177.2-60.9-173.282.9174.88.8114.3D9 F10D9-R12 HydrophobicContact CB-CG 4.34Å; D9-R12 PolarHBondContact O-N 3.01Å; D9-R12 WeakPolarHBondContact OD2-CD 3.45Å; D9-R12 VanDerWaalsContact OD2-CG 3.26Å; D9-R12 WeakPolarHBondContact OD2-CG 3.35Å; F10-R12 PolarHBondContact O-N 3.15Å; F10-R12 VanDerWaalsContact O-N 3.14Å
13Y94.8Very high96.1Very high66 Ų6652.1 Ų52.126%0.25933%0.327SS..SBendtrans-112.6148.2-175.6-65.1-89000111.9F8 D9 F10 R53 R79 L82F8-Y13 AromaticContact CD2-CD2 3.72Å; F8-Y13 HydrophobicContact CD2-CD2 3.72Å; F8-Y13 HydrophobicContact CD2-CE2 4.15Å; F8-Y13 HydrophobicContact CD2-CG 4.45Å; F8-Y13 HydrophobicContact CE2-CD2 4.24Å; D9-Y13 VanDerWaalsContact O-CD2 3.24Å; D9-Y13 WeakPolarHBondContact O-CD2 3.5Å; F10-Y13 PolarHBondContact O-N 3.5Å; Y13-R53 PolarHBondContact O-NH1 2.78Å; Y13-R79 HydrophobicContact CD1-CG 4.12Å; Y13-R79 HydrophobicContact CG-CG 4.13Å; Y13-L82 HydrophobicContact CD1-CD1 3.98Å; Y13-L82 HydrophobicContact CD1-CG 4.03Å; Y13-L82 HydrophobicContact CE1-CD1 3.83Å; Y13-L82 HydrophobicContact CE1-CG 4.16Å
14W96Very high96Very high67 Ų6758.1 Ų58.125%0.25435%0.351SS..  trans-62.9156158.2-7264.3000108.9E31 I32 N33 T38 P80W14-E31 HydrophobicContact CE3-CB 4.26Å; W14-E31 HydrophobicContact CE3-CG 3.47Å; W14-E31 VanDerWaalsContact CE3-CG 3.47Å; W14-E31 HydrophobicContact CZ3-CG 3.61Å; W14-E31 WeakPolarHBondContact CZ3-OE1 3.35Å; W14-I32 WeakPolarHBondContact CA-O 3.47Å; W14-N33 HydrophobicContact CD2-CB 3.63Å; W14-N33 HydrophobicContact CE3-CB 3.93Å; W14-N33 HydrophobicContact CG-CB 4.31Å; W14-N33 HydrophobicContact CH2-CB 3.75Å; W14-N33 HydrophobicContact CZ2-CB 3.41Å; W14-N33 VanDerWaalsContact CZ2-CB 3.41Å; W14-N33 HydrophobicContact CZ3-CB 3.99Å; W14-T38 HydrophobicContact CH2-CG2 3.91Å; W14-T38 HydrophobicContact CZ3-CG2 4.48Å; W14-P80 HydrophobicContact CB-CG 3.7Å; W14-P80 WeakPolarHBondContact O-CD 3.1Å
15M97.6Very high95.9Very high5 Ų557 Ų573%0.02535%0.347CS..EExtended strand (participates in β ladder)trans-142138.6-179.8-67.1-62.2-52.400109.2F8 F10 E31 I32 L60 R79F8-M15 HydrophobicContact CE2-SD 3.98Å; F8-M15 HydrophobicContact CZ-CE 4.26Å; F8-M15 HydrophobicContact CZ-SD 3.96Å; F10-M15 HydrophobicContact CD2-CE 4.34Å; F10-M15 HydrophobicContact CD2-CG 3.93Å; F10-M15 HydrophobicContact CD2-SD 3.93Å; F10-M15 HydrophobicContact CE2-CB 4.42Å; F10-M15 HydrophobicContact CE2-CE 4.01Å; F10-M15 HydrophobicContact CE2-CG 3.46Å; F10-M15 VanDerWaalsContact CE2-CG 3.46Å; F10-M15 HydrophobicContact CE2-SD 3.91Å; F10-M15 HydrophobicContact CZ-CG 4.02Å; M15-E31 CarbonylContact O-C 3.59Å; M15-E31 WeakPolarHBondContact O-CA 3.27Å; M15-E31 WeakPolarHBondContact O-CB 3.46Å; M15-I32 HydrophobicContact CB-CG2 4.44Å; M15-I32 PolarHBondContact N-O 3.09Å; M15-I32 PolarHBondContact O-N 2.8Å; M15-L60 HydrophobicContact CB-CD1 3.79Å; M15-L60 HydrophobicContact CB-CD2 3.92Å; M15-L60 HydrophobicContact CB-CG 4.34Å; M15-R79 HydrophobicContact CE-CB 4.45Å; M15-R79 HydrophobicContact SD-CB 4.1Å; M15-R79 HydrophobicContact SD-CG 4.23Å
16S97.6Very high95.9Very high0 Ų061 Ų610%037%0.366CS..EExtended strand (participates in β ladder)trans-124.6154.8-171.5-50.50000112G30 E31 C77 A78 F87S16-G30 CarbonylContact C-O 3.44Å; S16-G30 VanDerWaalsContact CA-O 3.27Å; S16-G30 WeakPolarHBondContact CA-O 3.34Å; S16-G30 WeakPolarHBondContact CB-O 3.35Å; S16-E31 VanDerWaalsContact OG-CB 3.27Å; S16-E31 WeakPolarHBondContact OG-CB 3.41Å; S16-C77 CarbonylContact O-C 3.54Å; S16-C77 VanDerWaalsContact O-CA 3.31Å; S16-C77 WeakPolarHBondContact O-CA 3.24Å; S16-A78 PolarHBondContact N-O 3.41Å; S16-A78 PolarHBondContact O-N 3.11Å; S16-F87 WeakPolarHBondContact OG-CE1 3.21Å
17W98.3Very high96Very high4 Ų459.3 Ų59.32%0.01535%0.346CS..EExtended strand (participates in β ladder)trans-109.4138.3163.8-76.598.6000109.9L1 C3 I29 G30 L60 Y61 L62 Y76 C77L1-W17 HydrophobicContact CB-CH2 3.68Å; L1-W17 HydrophobicContact CB-CZ2 4.16Å; L1-W17 HydrophobicContact CB-CZ3 4.2Å; L1-W17 HydrophobicContact CD1-CH2 4.37Å; L1-W17 HydrophobicContact CD1-CZ3 4.02Å; C3-W17 HydrophobicContact CB-CH2 3.91Å; C3-W17 HydrophobicContact CB-CZ2 4.03Å; W17-I29 HydrophobicContact CB-CB 4.1Å; W17-I29 HydrophobicContact CB-CD1 4.06Å; W17-I29 WeakPolarHBondContact O-CB 3.38Å; W17-I29 PolarHBondContact O-N 3.07Å; W17-G30 PolarHBondContact N-O 2.87Å; W17-G30 PolarHBondContact O-N 2.9Å; W17-L60 HydrophobicContact CD2-CD2 4.3Å; W17-L60 HydrophobicContact CG-CD2 4.24Å; W17-L60 HydrophobicContact CZ2-CD2 4.27Å; W17-L60 HydrophobicContact CZ2-CG 4.39Å; W17-L60 VanDerWaalsContact NE1-CG 3.34Å; W17-Y61 PolarHBondContact NE1-O 2.98Å; W17-L62 HydrophobicContact CB-CD1 4.22Å; W17-L62 HydrophobicContact CB-CD2 4.42Å; W17-L62 HydrophobicContact CD2-CB 3.87Å; W17-L62 HydrophobicContact CD2-CD1 4.47Å; W17-L62 HydrophobicContact CD2-CD2 4.06Å; W17-L62 HydrophobicContact CD2-CG 4.37Å; W17-L62 HydrophobicContact CE3-CB 4.5Å; W17-L62 HydrophobicContact CE3-CD2 4.23Å; W17-L62 HydrophobicContact CG-CB 4.14Å; W17-L62 HydrophobicContact CG-CD1 3.9Å; W17-L62 HydrophobicContact CG-CD2 4.14Å; W17-L62 HydrophobicContact CG-CG 4.3Å; W17-L62 HydrophobicContact CZ2-CB 3.96Å; W17-Y76 CarbonylContact C-O 3.39Å; W17-Y76 WeakPolarHBondContact CA-O 3.4Å; W17-Y76 VanDerWaalsContact CE3-O 3.24Å; W17-C77 HydrophobicContact CE3-CB 4.37Å; W17-C77 HydrophobicContact CH2-CB 4.21Å; W17-C77 HydrophobicContact CZ2-CB 4.39Å; W17-C77 HydrophobicContact CZ3-CB 4.2Å
18V98.1Very high96.1Very high3 Ų358.7 Ų58.72%0.01832%0.316CS..EExtended strand (participates in β ladder)trans-132.9145.7177.5-178.40000107.3L26 E27 Y75 Y76 F87 W90V18-L26 HydrophobicContact CG1-CB 3.92Å; V18-L26 HydrophobicContact CG1-CD2 4.05Å; V18-L26 HydrophobicContact CG1-CG 4.46Å; V18-E27 CarbonylContact C-O 3.6Å; V18-E27 WeakPolarHBondContact CA-O 3.31Å; V18-E27 WeakPolarHBondContact CG1-O 3.41Å; V18-Y75 CarbonylContact O-C 3.59Å; V18-Y76 PolarHBondContact N-O 3.27Å; V18-Y76 PolarHBondContact O-N 3.17Å; V18-F87 HydrophobicContact CG2-CE2 4.37Å; V18-F87 HydrophobicContact CG2-CZ 4.39Å; V18-W90 HydrophobicContact CB-CH2 4.17Å; V18-W90 HydrophobicContact CB-CZ3 3.82Å; V18-W90 HydrophobicContact CG1-CH2 4.05Å; V18-W90 HydrophobicContact CG1-CZ3 3.97Å; V18-W90 HydrophobicContact CG2-CH2 3.89Å; V18-W90 HydrophobicContact CG2-CZ3 3.89Å
19R97.5Very high96.3Very high17 Ų1756.8 Ų56.86%0.06431%0.308CS..EExtended strand (participates in β ladder)trans-126.9159.4172.468176.8-170.9176.82.4112.7E27 I29 L45 D71 A73 L74 Y75R19-E27 HydrophobicContact CG-CB 4.18Å; R19-E27 IonicContact CZ-OE2 3.2Å; R19-E27 PolarHBondContact N-O 2.74Å; R19-E27 IonicContact NE-OE2 2.74Å; R19-E27 PolarHBondContact NE-OE2 2.94Å; R19-E27 IonicContact NH2-OE1 3.74Å; R19-E27 IonicContact NH2-OE2 2.79Å; R19-E27 PolarHBondContact NH2-OE2 2.77Å; R19-E27 PolarHBondContact O-N 2.79Å; R19-I29 HydrophobicContact CB-CD1 3.93Å; R19-I29 HydrophobicContact CB-CG1 4.43Å; R19-I29 HydrophobicContact CG-CD1 4.07Å; R19-I29 HydrophobicContact CG-CG1 4.08Å; R19-L45 VanDerWaalsContact NH2-CD2 3.29Å; R19-D71 IonicContact CZ-OD1 3.72Å; R19-D71 IonicContact NH1-OD1 2.71Å; R19-D71 PolarHBondContact NH1-OD1 2.76Å; R19-D71 IonicContact NH2-OD1 3.89Å; R19-A73 HydrophobicContact CB-CB 3.97Å; R19-A73 HydrophobicContact CG-CB 4.45Å; R19-L74 CarbonylContact C-O 3.6Å; R19-L74 WeakPolarHBondContact CA-O 3.3Å; R19-L74 WeakPolarHBondContact CB-O 3.4Å; R19-Y75 HydrophobicContact CB-CD1 3.95Å; R19-Y75 HydrophobicContact CB-CE1 3.95Å; R19-Y75 HydrophobicContact CB-CG 4.28Å
20Q97.9Very high96.4Very high69 Ų6953 Ų5332%0.32229%0.288SS..EExtended strand (participates in β ladder)trans-134.1106174.1-165176.718.400109.8K24 L26 A73 L74 Y76Q20-K24 WeakPolarHBondContact CG-O 3Å; Q20-K24 PolarHBondContact NE2-O 2.86Å; Q20-K24 VanDerWaalsContact NE2-O 3.14Å; Q20-L26 HydrophobicContact CB-CD2 4.05Å; Q20-L26 HydrophobicContact CG-CD2 4.35Å; Q20-A73 WeakPolarHBondContact O-CA 3.49Å; Q20-A73 WeakPolarHBondContact O-CB 3.45Å; Q20-L74 HydrophobicContact CB-CB 4.43Å; Q20-L74 PolarHBondContact N-O 3.08Å; Q20-L74 PolarHBondContact O-N 3.14Å; Q20-Y76 HydrophobicContact CB-CE2 4.1Å
21A96.6Very high96.5Very high21 Ų2154.8 Ų54.817%0.17430%0.296CS..  trans-72152.6171.900000110.4G23 K24 A73A21-G23 PolarHBondContact O-N 3.32Å; A21-K24 HydrophobicContact CB-CB 4.1Å; A21-K24 HydrophobicContact CB-CG 3.96Å; A21-K24 WeakPolarHBondContact O-CB 2.99Å; A21-K24 PolarHBondContact O-N 2.81Å; A21-A73 HydrophobicContact CB-CB 4.48Å
22P95.2Very high96.6Very high103 Ų10352.8 Ų52.867%0.66928%0.282SS*.THydrogen-bonded Turntrans-53.2127.2177.4-26.534.8000112.2K24 T72P22-K24 PolarHBondContact O-N 2.82Å; P22-T72 WeakPolarHBondContact CD-O 3.44Å
23G95.5Very high96.7Very high90 Ų9044.9 Ų44.993%0.92825%0.253SS*.THydrogen-bonded Turntrans70.511.9-178.900000115.2A21A21-G23 PolarHBondContact O-N 3.32Å
24K95.4Very high96.8Very high145 Ų14543.4 Ų43.463%0.6325%0.251SS*.  trans-115.1161.8176.4-58.7-64-175.6178.20111.6Q20 A21 P22Q20-K24 WeakPolarHBondContact CG-O 3Å; Q20-K24 PolarHBondContact NE2-O 2.86Å; Q20-K24 VanDerWaalsContact NE2-O 3.14Å; A21-K24 HydrophobicContact CB-CB 4.1Å; A21-K24 HydrophobicContact CB-CG 3.96Å; A21-K24 WeakPolarHBondContact O-CB 2.99Å; A21-K24 PolarHBondContact O-N 2.81Å; P22-K24 PolarHBondContact O-N 2.82Å
25G95.6Very high96.8Very high55 Ų5545.4 Ų45.457%0.56727%0.267SS*.  trans-72.3177.4170.100000112.3E27G25-E27 PolarHBondContact O-N 2.71Å
26L95.9Very high96.8Very high102 Ų10247.6 Ų47.653%0.53428%0.283SS..EExtended strand (participates in β ladder)trans-65.8130.8171.8-64.5174.5000110.1V18 Q20 Y76 W90V18-L26 HydrophobicContact CG1-CB 3.92Å; V18-L26 HydrophobicContact CG1-CD2 4.05Å; V18-L26 HydrophobicContact CG1-CG 4.46Å; Q20-L26 HydrophobicContact CB-CD2 4.05Å; Q20-L26 HydrophobicContact CG-CD2 4.35Å; L26-Y76 HydrophobicContact CD2-CD2 4.46Å; L26-Y76 HydrophobicContact CD2-CE2 4.3Å; L26-W90 HydrophobicContact CD1-CH2 3.92Å; L26-W90 HydrophobicContact CD1-CZ2 4.44Å; L26-W90 HydrophobicContact CD1-CZ3 4.47Å
27E96.3Very high96.8Very high66 Ų6651.8 Ų51.831%0.30831%0.312SS..EExtended strand (participates in β ladder)trans-117.7118.3175.1-175.7-177.8-160.900108.6V18 R19 G25 L45V18-E27 CarbonylContact C-O 3.6Å; V18-E27 WeakPolarHBondContact CA-O 3.31Å; V18-E27 WeakPolarHBondContact CG1-O 3.41Å; R19-E27 HydrophobicContact CG-CB 4.18Å; R19-E27 IonicContact CZ-OE2 3.2Å; R19-E27 PolarHBondContact N-O 2.74Å; R19-E27 IonicContact NE-OE2 2.74Å; R19-E27 PolarHBondContact NE-OE2 2.94Å; R19-E27 IonicContact NH2-OE1 3.74Å; R19-E27 IonicContact NH2-OE2 2.79Å; R19-E27 PolarHBondContact NH2-OE2 2.77Å; R19-E27 PolarHBondContact O-N 2.79Å; G25-E27 PolarHBondContact O-N 2.71Å; E27-L45 HydrophobicContact CG-CD1 4.27Å
28W96.6Very high96.8Very high76 Ų7654.2 Ų54.229%0.28833%0.328SS..EExtended strand (participates in β ladder)trans-71.1131.7175.2179.782.2000110.2G30 E31 N40 T42 F87W28-G30 VanDerWaalsContact CZ2-C 3.46Å; W28-G30 VanDerWaalsContact CZ2-CA 3.44Å; W28-E31 HydrophobicContact CH2-CG 4.45Å; W28-E31 HydrophobicContact CZ2-CB 3.86Å; W28-E31 HydrophobicContact CZ2-CG 3.64Å; W28-N40 HydrophobicContact CH2-CB 3.71Å; W28-N40 HydrophobicContact CZ2-CB 4.32Å; W28-T42 VanDerWaalsContact CE3-OG1 3.3Å; W28-T42 WeakPolarHBondContact O-CB 3.37Å; W28-T42 PolarHBondContact O-OG1 2.88Å; W28-F87 AromaticContact CD1-CZ 3.76Å
29I97.3Very high96.8Very high0 Ų057.1 Ų57.10%034%0.342CS..EExtended strand (participates in β ladder)trans-90.4-47.2179.3-65.6166000110.2W17 R19 Y41 T42 L45 F49 L62 Y75W17-I29 HydrophobicContact CB-CB 4.1Å; W17-I29 HydrophobicContact CB-CD1 4.06Å; W17-I29 WeakPolarHBondContact O-CB 3.38Å; W17-I29 PolarHBondContact O-N 3.07Å; R19-I29 HydrophobicContact CB-CD1 3.93Å; R19-I29 HydrophobicContact CB-CG1 4.43Å; R19-I29 HydrophobicContact CG-CD1 4.07Å; R19-I29 HydrophobicContact CG-CG1 4.08Å; I29-Y41 WeakPolarHBondContact O-CA 3.21Å; I29-T42 PolarHBondContact O-N 3.04Å; I29-L45 HydrophobicContact CB-CD1 4.46Å; I29-L45 HydrophobicContact CG1-CD1 4.04Å; I29-F49 HydrophobicContact CG2-CB 4.09Å; I29-F49 HydrophobicContact CG2-CD2 3.63Å; I29-F49 HydrophobicContact CG2-CE2 4.42Å; I29-F49 HydrophobicContact CG2-CG 4.08Å; I29-L62 HydrophobicContact CD1-CD2 4.09Å; I29-L62 HydrophobicContact CG2-CD1 4.33Å; I29-Y75 HydrophobicContact CD1-CD1 3.67Å; I29-Y75 HydrophobicContact CD1-CE1 3.58Å
30G96.9Very high96.7Very high0 Ų059.5 Ų59.50%036%0.356CS..EExtended strand (participates in β ladder)trans166.9176.2-173.100000112S16 W17 W28 N40S16-G30 CarbonylContact C-O 3.44Å; S16-G30 VanDerWaalsContact CA-O 3.27Å; S16-G30 WeakPolarHBondContact CA-O 3.34Å; S16-G30 WeakPolarHBondContact CB-O 3.35Å; W17-G30 PolarHBondContact N-O 2.87Å; W17-G30 PolarHBondContact O-N 2.9Å; W28-G30 VanDerWaalsContact CZ2-C 3.46Å; W28-G30 VanDerWaalsContact CZ2-CA 3.44Å; G30-N40 CarbonylContact C-O 3.59Å; G30-N40 WeakPolarHBondContact CA-O 3.31Å
31E97Very high96.7Very high37 Ų3758.1 Ų58.117%0.17335%0.349CS..EExtended strand (participates in β ladder)trans-147.4158.6178.871.6-172.1166.600111.7W14 M15 S16 W28 I39 N40W14-E31 HydrophobicContact CE3-CB 4.26Å; W14-E31 HydrophobicContact CE3-CG 3.47Å; W14-E31 VanDerWaalsContact CE3-CG 3.47Å; W14-E31 HydrophobicContact CZ3-CG 3.61Å; W14-E31 WeakPolarHBondContact CZ3-OE1 3.35Å; M15-E31 CarbonylContact O-C 3.59Å; M15-E31 WeakPolarHBondContact O-CA 3.27Å; M15-E31 WeakPolarHBondContact O-CB 3.46Å; S16-E31 VanDerWaalsContact OG-CB 3.27Å; S16-E31 WeakPolarHBondContact OG-CB 3.41Å; W28-E31 HydrophobicContact CH2-CG 4.45Å; W28-E31 HydrophobicContact CZ2-CB 3.86Å; W28-E31 HydrophobicContact CZ2-CG 3.64Å; E31-I39 VanDerWaalsContact O-CA 3.3Å; E31-I39 WeakPolarHBondContact O-CA 3.48Å; E31-I39 WeakPolarHBondContact O-CG2 3.4Å; E31-N40 HydrophobicContact CG-CB 4.12Å; E31-N40 PolarHBondContact N-O 3.47Å; E31-N40 PolarHBondContact O-N 2.92Å; E31-N40 PolarHBondContact OE1-ND2 2.85Å; E31-N40 VanDerWaalsContact OE1-ND2 3.1Å
32I98.1Very high96.7Very high3 Ų358.6 Ų58.62%0.01535%0.349CS..EExtended strand (participates in β ladder)trans-129.1135.9178.2-175.3160.8000110W14 M15 I39 I51 R53 L60W14-I32 WeakPolarHBondContact CA-O 3.47Å; M15-I32 HydrophobicContact CB-CG2 4.44Å; M15-I32 PolarHBondContact N-O 3.09Å; M15-I32 PolarHBondContact O-N 2.8Å; I32-I39 HydrophobicContact CB-CG1 4.42Å; I32-I39 HydrophobicContact CB-CG2 4.48Å; I32-I39 HydrophobicContact CD1-CD1 3.89Å; I32-I39 HydrophobicContact CD1-CG1 3.97Å; I32-I39 HydrophobicContact CG1-CD1 4.46Å; I32-I39 HydrophobicContact CG1-CG1 3.98Å; I32-I51 HydrophobicContact CB-CG2 3.85Å; I32-I51 HydrophobicContact CG2-CG2 3.61Å; I32-R53 HydrophobicContact CD1-CG 3.95Å; I32-R53 HydrophobicContact CG1-CG 4.37Å; I32-R53 HydrophobicContact CG2-CB 4.42Å; I32-R53 HydrophobicContact CG2-CG 4.48Å; I32-L60 HydrophobicContact CG2-CD1 3.47Å; I32-L60 VanDerWaalsContact CG2-CD1 3.47Å
33N96.4Very high96.7Very high14 Ų1459.3 Ų59.38%0.07535%0.354CS..  trans-77.7166.8179.678.9-29000112.1W14 D35 S36 S37 T38 R53W14-N33 HydrophobicContact CD2-CB 3.63Å; W14-N33 HydrophobicContact CE3-CB 3.93Å; W14-N33 HydrophobicContact CG-CB 4.31Å; W14-N33 HydrophobicContact CH2-CB 3.75Å; W14-N33 HydrophobicContact CZ2-CB 3.41Å; W14-N33 VanDerWaalsContact CZ2-CB 3.41Å; W14-N33 HydrophobicContact CZ3-CB 3.99Å; N33-D35 VanDerWaalsContact C-N 3.35Å; N33-D35 VanDerWaalsContact CG-OD1 3.23Å; N33-D35 PolarHBondContact ND2-OD1 3.34Å; N33-D35 PolarHBondContact O-N 2.61Å; N33-D35 PolarHBondContact OD1-OD1 2.79Å; N33-D35 VanDerWaalsContact OD1-OD1 3.13Å; N33-S36 PolarHBondContact O-N 2.86Å; N33-S36 VanDerWaalsContact O-N 3.17Å; N33-S36 VanDerWaalsContact OD1-CA 3.27Å; N33-S36 WeakPolarHBondContact OD1-CA 3.37Å; N33-S36 PolarHBondContact OD1-N 3.49Å; N33-S36 VanDerWaalsContact OD1-N 3.07Å; N33-S37 PolarHBondContact ND2-OG 2.02Å; N33-S37 PolarHBondContact OD1-N 2.86Å; N33-T38 PolarHBondContact N-O 2.7Å; N33-T38 VanDerWaalsContact N-O 3.09Å; N33-T38 PolarHBondContact OD1-N 2.65Å; N33-T38 PolarHBondContact OD1-O 2.86Å; N33-T38 VanDerWaalsContact OD1-O 3.11Å; N33-R53 WeakPolarHBondContact O-CD 3.4Å; N33-R53 PolarHBondContact O-NH1 2.83Å; N33-R53 VanDerWaalsContact O-NH1 3.08Å
34P97.1Very high96.5Very high34 Ų3459 Ų5922%0.22134%0.338CS..THydrogen-bonded Turntrans-44.7-47.2179.9-4143.9000117.1S11 R53 N55S11-P34 VanDerWaalsContact O-CB 3.28Å; S11-P34 WeakPolarHBondContact O-CB 3.22Å; P34-R53 VanDerWaalsContact CA-NH1 3.32Å; P34-N55 PolarHBondContact O-ND2 2.88Å
35D96.5Very high96.4Very high110 Ų11052.2 Ų52.259%0.58831%0.308SS*.THydrogen-bonded Turntrans-95.33.8-174.566.210.2000113.3N33 S37N33-D35 VanDerWaalsContact C-N 3.35Å; N33-D35 VanDerWaalsContact CG-OD1 3.23Å; N33-D35 PolarHBondContact ND2-OD1 3.34Å; N33-D35 PolarHBondContact O-N 2.61Å; N33-D35 PolarHBondContact OD1-OD1 2.79Å; N33-D35 VanDerWaalsContact OD1-OD1 3.13Å; D35-S37 PolarHBondContact O-N 3.38Å; D35-S37 VanDerWaalsContact OD1-CB 3.25Å; D35-S37 WeakPolarHBondContact OD1-CB 3.5Å; D35-S37 PolarHBondContact OD1-N 3.1Å; D35-S37 PolarHBondContact OD1-OG 2.87Å; D35-S37 PolarHBondContact OD2-OG 2.88Å
36S97.4Very high96.2Very high51 Ų5155.6 Ų55.636%0.35731%0.307SS..SBendtrans62.510.8-178.1-470000115.4N33 T38 R53N33-S36 PolarHBondContact O-N 2.86Å; N33-S36 VanDerWaalsContact O-N 3.17Å; N33-S36 VanDerWaalsContact OD1-CA 3.27Å; N33-S36 WeakPolarHBondContact OD1-CA 3.37Å; N33-S36 PolarHBondContact OD1-N 3.49Å; N33-S36 VanDerWaalsContact OD1-N 3.07Å; S36-T38 VanDerWaalsContact C-N 3.29Å; S36-R53 WeakPolarHBondContact OG-CD 3.36Å; S36-R53 WeakPolarHBondContact OG-CG 2.97Å
37S97.6Very high96.1Very high87 Ų8756.7 Ų56.761%0.60831%0.314SS*.SBendtrans-72.9-23.6177.263.30000113.1N33 D35N33-S37 PolarHBondContact ND2-OG 2.02Å; N33-S37 PolarHBondContact OD1-N 2.86Å; D35-S37 PolarHBondContact O-N 3.38Å; D35-S37 VanDerWaalsContact OD1-CB 3.25Å; D35-S37 WeakPolarHBondContact OD1-CB 3.5Å; D35-S37 PolarHBondContact OD1-N 3.1Å; D35-S37 PolarHBondContact OD1-OG 2.87Å; D35-S37 PolarHBondContact OD2-OG 2.88Å
38T97.5Very high96.1Very high56 Ų5654.8 Ų54.834%0.34430%0.304SS..  trans-126.6130.1-178.3-55.30000110.8W14 N33 S36W14-T38 HydrophobicContact CH2-CG2 3.91Å; W14-T38 HydrophobicContact CZ3-CG2 4.48Å; N33-T38 PolarHBondContact N-O 2.7Å; N33-T38 VanDerWaalsContact N-O 3.09Å; N33-T38 PolarHBondContact OD1-N 2.65Å; N33-T38 PolarHBondContact OD1-O 2.86Å; N33-T38 VanDerWaalsContact OD1-O 3.11Å; S36-T38 VanDerWaalsContact C-N 3.29Å
39I97.6Very high96Very high63 Ų6351.2 Ų51.232%0.32329%0.291SS..EExtended strand (participates in β ladder)trans-133.8120.6173.7-44.5179.2000108.7E31 I32 Y41 I51E31-I39 VanDerWaalsContact O-CA 3.3Å; E31-I39 WeakPolarHBondContact O-CA 3.48Å; E31-I39 WeakPolarHBondContact O-CG2 3.4Å; I32-I39 HydrophobicContact CB-CG1 4.42Å; I32-I39 HydrophobicContact CB-CG2 4.48Å; I32-I39 HydrophobicContact CD1-CD1 3.89Å; I32-I39 HydrophobicContact CD1-CG1 3.97Å; I32-I39 HydrophobicContact CG1-CD1 4.46Å; I32-I39 HydrophobicContact CG1-CG1 3.98Å; I39-Y41 HydrophobicContact CB-CE2 3.91Å; I39-Y41 HydrophobicContact CG2-CD2 4.01Å; I39-Y41 HydrophobicContact CG2-CE1 4.43Å; I39-Y41 HydrophobicContact CG2-CE2 3.25Å; I39-I51 HydrophobicContact CG2-CB 4.21Å
40N96.6Very high96Very high67 Ų6755.2 Ų55.236%0.35831%0.311SS..EExtended strand (participates in β ladder)trans-102.4147.5175.4-59.1-41.4000109.6W28 G30 E31W28-N40 HydrophobicContact CH2-CB 3.71Å; W28-N40 HydrophobicContact CZ2-CB 4.32Å; G30-N40 CarbonylContact C-O 3.59Å; G30-N40 WeakPolarHBondContact CA-O 3.31Å; E31-N40 HydrophobicContact CG-CB 4.12Å; E31-N40 PolarHBondContact N-O 3.47Å; E31-N40 PolarHBondContact O-N 2.92Å; E31-N40 PolarHBondContact OE1-ND2 2.85Å; E31-N40 VanDerWaalsContact OE1-ND2 3.1Å
41Y97.1Very high96.1Very high41 Ų4155.3 Ų55.316%0.16131%0.312CS..EExtended strand (participates in β ladder)trans-137.9153.3-179.9-70.1-88.5000110.9I29 I39 K46 F49 I51I29-Y41 WeakPolarHBondContact O-CA 3.21Å; I39-Y41 HydrophobicContact CB-CE2 3.91Å; I39-Y41 HydrophobicContact CG2-CD2 4.01Å; I39-Y41 HydrophobicContact CG2-CE1 4.43Å; I39-Y41 HydrophobicContact CG2-CE2 3.25Å; Y41-K46 HydrophobicContact CD2-CD 4.37Å; Y41-K46 HydrophobicContact CD2-CG 3.95Å; Y41-K46 HydrophobicContact CG-CB 4.13Å; Y41-K46 HydrophobicContact CG-CG 3.98Å; Y41-F49 WeakPolarHBondContact CE1-O 3.27Å; Y41-I51 HydrophobicContact CD1-CD1 4.35Å; Y41-I51 HydrophobicContact CE1-CB 4.48Å; Y41-I51 HydrophobicContact CE1-CD1 3.85Å; Y41-I51 HydrophobicContact CE1-CG1 3.83Å; Y41-I51 PolarHBondContact OH-N 3.28Å
42T96.2Very high96.1Very high31 Ų3156 Ų5619%0.1932%0.321CS..  trans-64.9124.8157.6-68.30000108.7W28 I29 S44 L45 K46W28-T42 VanDerWaalsContact CE3-OG1 3.3Å; W28-T42 WeakPolarHBondContact O-CB 3.37Å; W28-T42 PolarHBondContact O-OG1 2.88Å; I29-T42 PolarHBondContact O-N 3.04Å; T42-S44 VanDerWaalsContact C-N 3.28Å; T42-S44 WeakPolarHBondContact CG2-OG 3.37Å; T42-S44 PolarHBondContact O-N 2.73Å; T42-S44 VanDerWaalsContact O-N 3.14Å; T42-L45 HydrophobicContact CG2-CD1 4.34Å; T42-L45 HydrophobicContact CG2-CG 4.18Å; T42-L45 PolarHBondContact O-N 3.03Å; T42-K46 PolarHBondContact O-N 2.92Å
43P95Very high96.2Very high117 Ų11757 Ų5776%0.7632%0.324SS*.THydrogen-bonded Turntrans-54-39.1-171.7-30.735.9000114.8L45P43-L45 PolarHBondContact O-N 2.88Å
44S92.3Very high96.3Very high84 Ų8458.4 Ų58.459%0.58733%0.332SS*.THydrogen-bonded Turntrans-69.2-15.9179.354.50000114.3T42T42-S44 VanDerWaalsContact C-N 3.28Å; T42-S44 WeakPolarHBondContact CG2-OG 3.37Å; T42-S44 PolarHBondContact O-N 2.73Å; T42-S44 VanDerWaalsContact O-N 3.14Å
45L93.3Very high96.3Very high3 Ų359.5 Ų59.52%0.01634%0.336CS..THydrogen-bonded Turntrans-110.9-13.3-173.3-57.4-174.6000113.5R19 E27 I29 T42 P43 D47 K48 F49R19-L45 VanDerWaalsContact NH2-CD2 3.29Å; E27-L45 HydrophobicContact CG-CD1 4.27Å; I29-L45 HydrophobicContact CB-CD1 4.46Å; I29-L45 HydrophobicContact CG1-CD1 4.04Å; T42-L45 HydrophobicContact CG2-CD1 4.34Å; T42-L45 HydrophobicContact CG2-CG 4.18Å; T42-L45 PolarHBondContact O-N 3.03Å; P43-L45 PolarHBondContact O-N 2.88Å; L45-D47 VanDerWaalsContact C-N 3.26Å; L45-D47 PolarHBondContact O-N 3.14Å; L45-K48 PolarHBondContact O-N 3.21Å; L45-F49 HydrophobicContact CB-CD2 3.94Å; L45-F49 HydrophobicContact CB-CE2 4.12Å; L45-F49 HydrophobicContact CD1-CE2 4.43Å; L45-F49 HydrophobicContact CD2-CE2 4.23Å; L45-F49 HydrophobicContact CG-CE2 4.49Å; L45-F49 PolarHBondContact O-N 3.21Å
46K92.1Very high96.3Very high126 Ų12658.9 Ų58.955%0.54835%0.346SS..THydrogen-bonded Turntrans-56-35.6-176-175.2177.2178.2-179.80113.8Y41 T42 K48Y41-K46 HydrophobicContact CD2-CD 4.37Å; Y41-K46 HydrophobicContact CD2-CG 3.95Å; Y41-K46 HydrophobicContact CG-CB 4.13Å; Y41-K46 HydrophobicContact CG-CG 3.98Å; T42-K46 PolarHBondContact O-N 2.92Å; K46-K48 VanDerWaalsContact C-N 3.3Å; K46-K48 PolarHBondContact O-N 2.92Å
47D93.3Very high96.3Very high125 Ų12562.8 Ų62.867%0.66836%0.357SS*.THydrogen-bonded Turntrans-81.7-10.2-178-67.2-26.6000113.8L45L45-D47 VanDerWaalsContact C-N 3.26Å; L45-D47 PolarHBondContact O-N 3.14Å
48K95.3Very high96.4Very high26 Ų2661.7 Ų61.711%0.11334%0.344CS..THydrogen-bonded Turntrans-98.8-32.9-176.8-60.3-174.6176.8-1670112.5L45 K46 S65 E70 D71L45-K48 PolarHBondContact O-N 3.21Å; K46-K48 VanDerWaalsContact C-N 3.3Å; K46-K48 PolarHBondContact O-N 2.92Å; K48-S65 PolarHBondContact O-N 3.04Å; K48-E70 IonicContact NZ-OE1 2.88Å; K48-E70 PolarHBondContact NZ-OE1 2.91Å; K48-D71 WeakPolarHBondContact CD-OD2 3.39Å; K48-D71 VanDerWaalsContact NZ-CG 3.26Å; K48-D71 IonicContact NZ-OD1 3.39Å; K48-D71 PolarHBondContact NZ-OD1 3.08Å; K48-D71 IonicContact NZ-OD2 2.7Å; K48-D71 PolarHBondContact NZ-OD2 2.73Å
49F96.2Very high96.4Very high1 Ų159.8 Ų59.80%0.00433%0.332CS..EExtended strand (participates in β ladder)trans-124.5140.8-170.3-55-59.2000112.4I29 Y41 L45 L62 Q63 M64 V67 D71 Y75I29-F49 HydrophobicContact CG2-CB 4.09Å; I29-F49 HydrophobicContact CG2-CD2 3.63Å; I29-F49 HydrophobicContact CG2-CE2 4.42Å; I29-F49 HydrophobicContact CG2-CG 4.08Å; Y41-F49 WeakPolarHBondContact CE1-O 3.27Å; L45-F49 HydrophobicContact CB-CD2 3.94Å; L45-F49 HydrophobicContact CB-CE2 4.12Å; L45-F49 HydrophobicContact CD1-CE2 4.43Å; L45-F49 HydrophobicContact CD2-CE2 4.23Å; L45-F49 HydrophobicContact CG-CE2 4.49Å; L45-F49 PolarHBondContact O-N 3.21Å; F49-L62 HydrophobicContact CB-CD1 3.78Å; F49-L62 HydrophobicContact CB-CG 4.41Å; F49-L62 HydrophobicContact CD1-CD1 4.49Å; F49-L62 HydrophobicContact CD1-CD2 4.25Å; F49-L62 HydrophobicContact CD1-CG 4.29Å; F49-L62 HydrophobicContact CG-CD1 4.28Å; F49-Q63 CarbonylContact C-O 3.52Å; F49-Q63 WeakPolarHBondContact CA-O 3.27Å; F49-M64 HydrophobicContact CD1-CB 4.21Å; F49-M64 HydrophobicContact CD1-CE 4.48Å; F49-M64 HydrophobicContact CD1-CG 3.75Å; F49-M64 HydrophobicContact CE1-CB 4.24Å; F49-M64 HydrophobicContact CE1-CE 3.65Å; F49-M64 HydrophobicContact CE1-CG 3.83Å; F49-M64 HydrophobicContact CZ-CE 4.44Å; F49-V67 HydrophobicContact CE1-CG1 3.7Å; F49-V67 HydrophobicContact CZ-CG1 4.28Å; F49-D71 HydrophobicContact CZ-CB 4.48Å; F49-Y75 HydrophobicContact CE1-CE1 4.27Å; F49-Y75 HydrophobicContact CZ-CE1 4.2Å; F49-Y75 WeakPolarHBondContact CZ-OH 3.46Å
50I97Very high96.5Very high84 Ų8456.8 Ų56.843%0.43132%0.317SS..EExtended strand (participates in β ladder)trans-121.6119.6172.4-56.7170.5000107.6Q63I50-Q63 HydrophobicContact CB-CB 4.22Å; I50-Q63 PolarHBondContact N-O 3.09Å; I50-Q63 PolarHBondContact O-N 2.86Å
51I98.2Very high96.5Very high2 Ų256.9 Ų56.91%0.0131%0.313CS..EExtended strand (participates in β ladder)trans-91.6135175.3-58.6173.2000108.6I32 I39 Y41 L60 Y61 L62I32-I51 HydrophobicContact CB-CG2 3.85Å; I32-I51 HydrophobicContact CG2-CG2 3.61Å; I39-I51 HydrophobicContact CG2-CB 4.21Å; Y41-I51 HydrophobicContact CD1-CD1 4.35Å; Y41-I51 HydrophobicContact CE1-CB 4.48Å; Y41-I51 HydrophobicContact CE1-CD1 3.85Å; Y41-I51 HydrophobicContact CE1-CG1 3.83Å; Y41-I51 PolarHBondContact OH-N 3.28Å; I51-L60 HydrophobicContact CG2-CD1 3.94Å; I51-Y61 WeakPolarHBondContact CA-O 3.32Å; I51-L62 HydrophobicContact CG1-CD1 3.68Å
52S98.4Very high96.6Very high51 Ų5155 Ų5536%0.35731%0.305SS..EExtended strand (participates in β ladder)trans-145.8167170.963.40000110.2Y61S52-Y61 PolarHBondContact N-O 3.1Å; S52-Y61 VanDerWaalsContact N-O 3.15Å; S52-Y61 PolarHBondContact O-N 2.92Å
53R98.4Very high96.7Very high25 Ų2558.8 Ų58.89%0.09432%0.321CS..EExtended strand (participates in β ladder)trans-142.9153.9-178.264.6-176.1-65.8159.22.6111.5F10 Y13 I32 N33 P34 S36 N55 T59 L60F10-R53 VanDerWaalsContact CD1-NH2 3.25Å; F10-R53 HydrophobicContact CE1-CB 4.18Å; F10-R53 HydrophobicContact CZ-CB 4.14Å; F10-R53 PolarHBondContact O-NH2 2.86Å; Y13-R53 PolarHBondContact O-NH1 2.78Å; I32-R53 HydrophobicContact CD1-CG 3.95Å; I32-R53 HydrophobicContact CG1-CG 4.37Å; I32-R53 HydrophobicContact CG2-CB 4.42Å; I32-R53 HydrophobicContact CG2-CG 4.48Å; N33-R53 WeakPolarHBondContact O-CD 3.4Å; N33-R53 PolarHBondContact O-NH1 2.83Å; N33-R53 VanDerWaalsContact O-NH1 3.08Å; P34-R53 VanDerWaalsContact CA-NH1 3.32Å; S36-R53 WeakPolarHBondContact OG-CD 3.36Å; S36-R53 WeakPolarHBondContact OG-CG 2.97Å; R53-N55 PolarHBondContact NE-OD1 3.46Å; R53-N55 PolarHBondContact NH2-OD1 2.79Å; R53-T59 CarbonylContact C-O 3.46Å; R53-T59 WeakPolarHBondContact CA-O 3.32Å; R53-L60 HydrophobicContact CB-CD1 4.21Å
54D98.3Very high96.7Very high43 Ų4355.5 Ų55.523%0.2330%0.296CS..EExtended strand (participates in β ladder)trans-127.4107171.4-177.6-20.6000108.4A56 K57 N58 T59 Y61D54-A56 VanDerWaalsContact C-N 3.34Å; D54-A56 WeakPolarHBondContact OD1-CB 3.34Å; D54-A56 PolarHBondContact OD1-N 2.71Å; D54-K57 HydrophobicContact CB-CB 4.25Å; D54-K57 PolarHBondContact O-N 3.19Å; D54-K57 PolarHBondContact OD1-N 3.15Å; D54-K57 VanDerWaalsContact OD1-N 3.16Å; D54-K57 WeakPolarHBondContact OD2-CD 3.3Å; D54-K57 WeakPolarHBondContact OD2-CE 3.46Å; D54-K57 WeakPolarHBondContact OD2-CG 3.3Å; D54-K57 IonicContact OD2-NZ 2.85Å; D54-K57 PolarHBondContact OD2-NZ 3.04Å; D54-N58 PolarHBondContact O-N 2.83Å; D54-T59 PolarHBondContact N-O 3.29Å; D54-T59 PolarHBondContact O-N 2.9Å; D54-Y61 HydrophobicContact CB-CE2 3.81Å
55N97.9Very high96.6Very high57 Ų5754.9 Ų54.931%0.30529%0.291SS..THydrogen-bonded Turntrans-71.5-28-178.2-71.3-17.7000112.4F10 P34 R53 K57 N58F10-N55 WeakPolarHBondContact CD1-OD1 3.36Å; F10-N55 WeakPolarHBondContact CE1-OD1 3.31Å; P34-N55 PolarHBondContact O-ND2 2.88Å; R53-N55 PolarHBondContact NE-OD1 3.46Å; R53-N55 PolarHBondContact NH2-OD1 2.79Å; N55-K57 VanDerWaalsContact C-N 3.25Å; N55-K57 PolarHBondContact O-N 2.9Å; N55-N58 PolarHBondContact O-N 2.91Å; N55-N58 PolarHBondContact O-OD1 3.05Å
56A97.2Very high96.4Very high97 Ų9761.4 Ų61.480%0.80232%0.32SS*.THydrogen-bonded Turntrans-70.2-27.7176.700000111.6D54D54-A56 VanDerWaalsContact C-N 3.34Å; D54-A56 WeakPolarHBondContact OD1-CB 3.34Å; D54-A56 PolarHBondContact OD1-N 2.71Å
57K97.8Very high96.5Very high133 Ų13357.7 Ų57.758%0.57831%0.307SS*.THydrogen-bonded Turntrans-100.81.6177.5-62.1-178.9-167.4156.90114.1D54 N55 T59D54-K57 HydrophobicContact CB-CB 4.25Å; D54-K57 PolarHBondContact O-N 3.19Å; D54-K57 PolarHBondContact OD1-N 3.15Å; D54-K57 VanDerWaalsContact OD1-N 3.16Å; D54-K57 WeakPolarHBondContact OD2-CD 3.3Å; D54-K57 WeakPolarHBondContact OD2-CE 3.46Å; D54-K57 WeakPolarHBondContact OD2-CG 3.3Å; D54-K57 IonicContact OD2-NZ 2.85Å; D54-K57 PolarHBondContact OD2-NZ 3.04Å; N55-K57 VanDerWaalsContact C-N 3.25Å; N55-K57 PolarHBondContact O-N 2.9Å; K57-T59 PolarHBondContact O-N 2.81Å; K57-T59 VanDerWaalsContact O-N 3.09Å; K57-T59 PolarHBondContact O-OG1 3.29Å
58N97.9Very high96.6Very high64 Ų6459.3 Ų59.334%0.34230%0.304SS..THydrogen-bonded Turntrans47.237.9-171.1-61.3-38.2000112.8A5 F10 D54 N55A5-N58 PolarHBondContact N-O 3.25Å; F10-N58 HydrophobicContact CB-CB 3.9Å; F10-N58 WeakPolarHBondContact CB-OD1 3.32Å; F10-N58 HydrophobicContact CD1-CB 4.37Å; F10-N58 HydrophobicContact CG-CB 4.14Å; D54-N58 PolarHBondContact O-N 2.83Å; N55-N58 PolarHBondContact O-N 2.91Å; N55-N58 PolarHBondContact O-OD1 3.05Å
59T98.5Very high96.6Very high16 Ų1661.6 Ų61.610%0.09832%0.323CS..EExtended strand (participates in β ladder)trans-118.9129.9-171.4-57.60000111.5C3 R53 D54 K57 Y61C3-T59 CarbonylContact O-C 3.55Å; C3-T59 WeakPolarHBondContact O-CA 3.47Å; R53-T59 CarbonylContact C-O 3.46Å; R53-T59 WeakPolarHBondContact CA-O 3.32Å; D54-T59 PolarHBondContact N-O 3.29Å; D54-T59 PolarHBondContact O-N 2.9Å; K57-T59 PolarHBondContact O-N 2.81Å; K57-T59 VanDerWaalsContact O-N 3.09Å; K57-T59 PolarHBondContact O-OG1 3.29Å; T59-Y61 HydrophobicContact CG2-CD1 4.11Å; T59-Y61 HydrophobicContact CG2-CD2 4.35Å; T59-Y61 HydrophobicContact CG2-CE1 3.51Å; T59-Y61 HydrophobicContact CG2-CE2 3.79Å; T59-Y61 HydrophobicContact CG2-CG 4.5Å
60L98.7Very high96.4Very high0 Ų067 Ų670%035%0.348CS..EExtended strand (participates in β ladder)trans-95.7141.4169.1-17471.6000110S2 C3 F10 M15 W17 I32 I51 R53 C77S2-L60 CarbonylContact C-O 3.6Å; S2-L60 VanDerWaalsContact CA-O 3.3Å; S2-L60 WeakPolarHBondContact CA-O 3.33Å; C3-L60 HydrophobicContact CB-CB 4.42Å; C3-L60 PolarHBondContact N-O 3.14Å; C3-L60 PolarHBondContact O-N 2.97Å; F10-L60 HydrophobicContact CE2-CB 4.21Å; F10-L60 HydrophobicContact CZ-CB 4.11Å; M15-L60 HydrophobicContact CB-CD1 3.79Å; M15-L60 HydrophobicContact CB-CD2 3.92Å; M15-L60 HydrophobicContact CB-CG 4.34Å; W17-L60 HydrophobicContact CD2-CD2 4.3Å; W17-L60 HydrophobicContact CG-CD2 4.24Å; W17-L60 HydrophobicContact CZ2-CD2 4.27Å; W17-L60 HydrophobicContact CZ2-CG 4.39Å; W17-L60 VanDerWaalsContact NE1-CG 3.34Å; I32-L60 HydrophobicContact CG2-CD1 3.47Å; I32-L60 VanDerWaalsContact CG2-CD1 3.47Å; I51-L60 HydrophobicContact CG2-CD1 3.94Å; R53-L60 HydrophobicContact CB-CD1 4.21Å; L60-C77 HydrophobicContact CD2-CB 4.07Å
61Y98.6Very high96.4Very high69 Ų6963 Ų6327%0.27133%0.328SS..EExtended strand (participates in β ladder)trans-123.2147.9179.1-55.9-84.3000111.8L1 W17 I51 S52 D54 T59L1-Y61 CarbonylContact O-C 3.59Å; L1-Y61 VanDerWaalsContact O-CA 3.3Å; L1-Y61 WeakPolarHBondContact O-CA 3.41Å; W17-Y61 PolarHBondContact NE1-O 2.98Å; I51-Y61 WeakPolarHBondContact CA-O 3.32Å; S52-Y61 PolarHBondContact N-O 3.1Å; S52-Y61 VanDerWaalsContact N-O 3.15Å; S52-Y61 PolarHBondContact O-N 2.92Å; D54-Y61 HydrophobicContact CB-CE2 3.81Å; T59-Y61 HydrophobicContact CG2-CD1 4.11Å; T59-Y61 HydrophobicContact CG2-CD2 4.35Å; T59-Y61 HydrophobicContact CG2-CE1 3.51Å; T59-Y61 HydrophobicContact CG2-CE2 3.79Å; T59-Y61 HydrophobicContact CG2-CG 4.5Å
62L98.4Very high96.3Very high1 Ų164.4 Ų64.41%0.00534%0.337CS..EExtended strand (participates in β ladder)trans-127.9104.5168.7-16970.3000108.3L1 W17 I29 F49 I51 M64 Y75L1-L62 HydrophobicContact CB-CB 4.21Å; L1-L62 HydrophobicContact CD1-CD2 4.3Å; L1-L62 PolarHBondContact N-O 3.25Å; L1-L62 PolarHBondContact O-N 3.31Å; W17-L62 HydrophobicContact CB-CD1 4.22Å; W17-L62 HydrophobicContact CB-CD2 4.42Å; W17-L62 HydrophobicContact CD2-CB 3.87Å; W17-L62 HydrophobicContact CD2-CD1 4.47Å; W17-L62 HydrophobicContact CD2-CD2 4.06Å; W17-L62 HydrophobicContact CD2-CG 4.37Å; W17-L62 HydrophobicContact CE3-CB 4.5Å; W17-L62 HydrophobicContact CE3-CD2 4.23Å; W17-L62 HydrophobicContact CG-CB 4.14Å; W17-L62 HydrophobicContact CG-CD1 3.9Å; W17-L62 HydrophobicContact CG-CD2 4.14Å; W17-L62 HydrophobicContact CG-CG 4.3Å; W17-L62 HydrophobicContact CZ2-CB 3.96Å; I29-L62 HydrophobicContact CD1-CD2 4.09Å; I29-L62 HydrophobicContact CG2-CD1 4.33Å; F49-L62 HydrophobicContact CB-CD1 3.78Å; F49-L62 HydrophobicContact CB-CG 4.41Å; F49-L62 HydrophobicContact CD1-CD1 4.49Å; F49-L62 HydrophobicContact CD1-CD2 4.25Å; F49-L62 HydrophobicContact CD1-CG 4.29Å; F49-L62 HydrophobicContact CG-CD1 4.28Å; I51-L62 HydrophobicContact CG1-CD1 3.68Å; L62-M64 HydrophobicContact CD2-CG 4.37Å; L62-M64 HydrophobicContact CG-CG 4.34Å; L62-Y75 HydrophobicContact CD2-CD1 3.74Å; L62-Y75 HydrophobicContact CD2-CE1 3.95Å
63Q97.9Very high96.3Very high111 Ų11162.1 Ų62.152%0.51932%0.321SS..EExtended strand (participates in β ladder)trans-82.2133.1169.6177.6178-14.100109.1F49 I50F49-Q63 CarbonylContact C-O 3.52Å; F49-Q63 WeakPolarHBondContact CA-O 3.27Å; I50-Q63 HydrophobicContact CB-CB 4.22Å; I50-Q63 PolarHBondContact N-O 3.09Å; I50-Q63 PolarHBondContact O-N 2.86Å
64M95.4Very high96.3Very high47 Ų4763.7 Ų63.723%0.23233%0.331CS..EExtended strand (participates in β ladder)trans-118.3112.7-175.2-58.6172.687.200107.4L1 F49 L62 V67 Y75 V96L1-M64 HydrophobicContact CD1-SD 4.21Å; L1-M64 HydrophobicContact CG-SD 4.01Å; F49-M64 HydrophobicContact CD1-CB 4.21Å; F49-M64 HydrophobicContact CD1-CE 4.48Å; F49-M64 HydrophobicContact CD1-CG 3.75Å; F49-M64 HydrophobicContact CE1-CB 4.24Å; F49-M64 HydrophobicContact CE1-CE 3.65Å; F49-M64 HydrophobicContact CE1-CG 3.83Å; F49-M64 HydrophobicContact CZ-CE 4.44Å; L62-M64 HydrophobicContact CD2-CG 4.37Å; L62-M64 HydrophobicContact CG-CG 4.34Å; M64-V67 HydrophobicContact CB-CG1 3.77Å; M64-V67 HydrophobicContact CE-CG1 4.07Å; M64-Y75 HydrophobicContact CE-CD1 4.42Å; M64-Y75 HydrophobicContact CE-CD2 4.5Å; M64-Y75 HydrophobicContact CE-CE1 3.67Å; M64-Y75 HydrophobicContact CE-CE2 3.79Å; M64-Y75 VanDerWaalsContact CE-OH 3.27Å; M64-Y75 WeakPolarHBondContact CE-OH 3.4Å; M64-V96 HydrophobicContact CE-CB 4.37Å; M64-V96 HydrophobicContact CE-CG1 3.98Å; M64-V96 HydrophobicContact CE-CG2 4.38Å; M64-V96 HydrophobicContact SD-CG1 4.43Å; M64-V96 HydrophobicContact SD-CG2 4.43Å
65S90Very high96.3Very high71 Ų7161.7 Ų61.750%0.49732%0.32SS..  trans-115.1-44.9-169.7-58.30000113.5K48K48-S65 PolarHBondContact O-N 3.04Å
66K89.9Confident96.3Very high141 Ų14160.8 Ų60.861%0.61331%0.313SS*.SBendtrans-113.841.4-175.6-61.1-178.4-174.4169.10111.8
67V94.1Very high96.4Very high47 Ų4756.7 Ų56.729%0.28528%0.278SS..  trans-74.2147.3-177.6-67.40000111.8F49 M64 D71 V98F49-V67 HydrophobicContact CE1-CG1 3.7Å; F49-V67 HydrophobicContact CZ-CG1 4.28Å; M64-V67 HydrophobicContact CB-CG1 3.77Å; M64-V67 HydrophobicContact CE-CG1 4.07Å; V67-D71 WeakPolarHBondContact CA-OD2 3.43Å; V67-D71 HydrophobicContact CB-CB 4.24Å; V67-D71 HydrophobicContact CG1-CB 4.32Å; V67-V98 HydrophobicContact CB-CG2 4.26Å; V67-V98 HydrophobicContact CG2-CG1 4.3Å; V67-V98 HydrophobicContact CG2-CG2 4.1Å
68R94.7Very high96.3Very high160 Ų16050.4 Ų50.460%0.60425%0.251SS*.  trans-126.5173.1177.9-62.9177.5-176.8-171.3-1.6109.4E70 D71 V98R68-E70 HydrophobicContact CB-CG 4Å; R68-E70 PolarHBondContact O-N 3Å; R68-E70 VanDerWaalsContact O-N 3.15Å; R68-D71 PolarHBondContact N-OD2 2.86Å; R68-D71 WeakPolarHBondContact O-CB 3.19Å; R68-D71 PolarHBondContact O-N 2.77Å; R68-V98 WeakPolarHBondContact O-CB 3.25Å; R68-V98 WeakPolarHBondContact O-CG1 3.43Å
69S94.9Very high96.2Very high74 Ų7448.9 Ų48.952%0.51724%0.24SC..G310 helixtrans-55.1-33.8178.853.40000113.4D71 T72 V98S69-D71 PolarHBondContact O-N 3.07Å; S69-T72 VanDerWaalsContact O-CB 3.31Å; S69-T72 WeakPolarHBondContact O-CB 3.22Å; S69-T72 PolarHBondContact O-N 2.83Å; S69-T72 VanDerWaalsContact O-N 3.09Å; S69-T72 PolarHBondContact O-OG1 2.81Å; S69-V98 WeakPolarHBondContact CA-O 3.27Å
70E93.2Very high95.7Very high113 Ų11349 Ų4953%0.52824%0.242SC..G310 helixtrans-62.3-18174.172.2-161.3-157.800114.3K48 R68 T72K48-E70 IonicContact NZ-OE1 2.88Å; K48-E70 PolarHBondContact NZ-OE1 2.91Å; R68-E70 HydrophobicContact CB-CG 4Å; R68-E70 PolarHBondContact O-N 3Å; R68-E70 VanDerWaalsContact O-N 3.15Å; E70-T72 VanDerWaalsContact C-N 3.27Å
71D95.6Very high94.9Very high0 Ų050.9 Ų50.90%025%0.252CS..G310 helixtrans-87.84.1177.1-57.4-57.1000112.2R19 K48 F49 V67 R68 S69 A73 Y75R19-D71 IonicContact CZ-OD1 3.72Å; R19-D71 IonicContact NH1-OD1 2.71Å; R19-D71 PolarHBondContact NH1-OD1 2.76Å; R19-D71 IonicContact NH2-OD1 3.89Å; K48-D71 WeakPolarHBondContact CD-OD2 3.39Å; K48-D71 VanDerWaalsContact NZ-CG 3.26Å; K48-D71 IonicContact NZ-OD1 3.39Å; K48-D71 PolarHBondContact NZ-OD1 3.08Å; K48-D71 IonicContact NZ-OD2 2.7Å; K48-D71 PolarHBondContact NZ-OD2 2.73Å; F49-D71 HydrophobicContact CZ-CB 4.48Å; V67-D71 WeakPolarHBondContact CA-OD2 3.43Å; V67-D71 HydrophobicContact CB-CB 4.24Å; V67-D71 HydrophobicContact CG1-CB 4.32Å; R68-D71 PolarHBondContact N-OD2 2.86Å; R68-D71 WeakPolarHBondContact O-CB 3.19Å; R68-D71 PolarHBondContact O-N 2.77Å; S69-D71 PolarHBondContact O-N 3.07Å; D71-A73 PolarHBondContact O-N 3.29Å; D71-Y75 PolarHBondContact O-OH 2.8Å
72T97.4Very high93.6Very high32 Ų3253 Ų5320%0.19627%0.267CS..  trans-62.3116.3170.6-66.60000110.5P22 S69 E70 V96 T97 V98P22-T72 WeakPolarHBondContact CD-O 3.44Å; S69-T72 VanDerWaalsContact O-CB 3.31Å; S69-T72 WeakPolarHBondContact O-CB 3.22Å; S69-T72 PolarHBondContact O-N 2.83Å; S69-T72 VanDerWaalsContact O-N 3.09Å; S69-T72 PolarHBondContact O-OG1 2.81Å; E70-T72 VanDerWaalsContact C-N 3.27Å; T72-V96 WeakPolarHBondContact CA-O 3.28Å; T72-T97 HydrophobicContact CG2-CG2 4.22Å; T72-V98 PolarHBondContact OG1-N 3.02Å; T72-V98 PolarHBondContact OG1-O 3.06Å
73A97.8Very high92.5Very high3 Ų363.9 Ų63.93%0.02531%0.308CS..EExtended strand (participates in β ladder)trans-162.9167.1-174.300000112R19 Q20 A21 D71 Y75 V96R19-A73 HydrophobicContact CB-CB 3.97Å; R19-A73 HydrophobicContact CG-CB 4.45Å; Q20-A73 WeakPolarHBondContact O-CA 3.49Å; Q20-A73 WeakPolarHBondContact O-CB 3.45Å; A21-A73 HydrophobicContact CB-CB 4.48Å; D71-A73 PolarHBondContact O-N 3.29Å; A73-Y75 HydrophobicContact CB-CD2 4.21Å; A73-Y75 HydrophobicContact CB-CE2 3.74Å; A73-Y75 WeakPolarHBondContact O-CD2 3.5Å; A73-V96 PolarHBondContact N-O 2.95Å; A73-V96 VanDerWaalsContact N-O 3.07Å; A73-V96 PolarHBondContact O-N 3.18Å
74L98.3Very high91.3Very high58 Ų5863 Ų6330%0.30431%0.306SS..EExtended strand (participates in β ladder)trans-79131.6157.4-85.4155.6000109.1R19 Q20 Y76 T94 T95R19-L74 CarbonylContact C-O 3.6Å; R19-L74 WeakPolarHBondContact CA-O 3.3Å; R19-L74 WeakPolarHBondContact CB-O 3.4Å; Q20-L74 HydrophobicContact CB-CB 4.43Å; Q20-L74 PolarHBondContact N-O 3.08Å; Q20-L74 PolarHBondContact O-N 3.14Å; L74-Y76 HydrophobicContact CB-CE2 3.68Å; L74-T94 CarbonylContact C-O 3.48Å; L74-T95 VanDerWaalsContact CD2-OG1 3.23Å; L74-T95 WeakPolarHBondContact CD2-OG1 3.26Å
75Y98.5Very high90.3Very high1 Ų167.3 Ų67.30%0.00434%0.338CS..EExtended strand (participates in β ladder)trans-114.5127.8-179.7-74.8-100.7000110.5L1 V18 R19 I29 F49 L62 M64 D71 A73 G93 T94 V96L1-Y75 VanDerWaalsContact CD1-CB 3.44Å; L1-Y75 HydrophobicContact CD1-CD1 4.03Å; L1-Y75 HydrophobicContact CD1-CD2 4.36Å; L1-Y75 HydrophobicContact CD1-CG 3.7Å; V18-Y75 CarbonylContact O-C 3.59Å; R19-Y75 HydrophobicContact CB-CD1 3.95Å; R19-Y75 HydrophobicContact CB-CE1 3.95Å; R19-Y75 HydrophobicContact CB-CG 4.28Å; I29-Y75 HydrophobicContact CD1-CD1 3.67Å; I29-Y75 HydrophobicContact CD1-CE1 3.58Å; F49-Y75 HydrophobicContact CE1-CE1 4.27Å; F49-Y75 HydrophobicContact CZ-CE1 4.2Å; F49-Y75 WeakPolarHBondContact CZ-OH 3.46Å; L62-Y75 HydrophobicContact CD2-CD1 3.74Å; L62-Y75 HydrophobicContact CD2-CE1 3.95Å; M64-Y75 HydrophobicContact CE-CD1 4.42Å; M64-Y75 HydrophobicContact CE-CD2 4.5Å; M64-Y75 HydrophobicContact CE-CE1 3.67Å; M64-Y75 HydrophobicContact CE-CE2 3.79Å; M64-Y75 VanDerWaalsContact CE-OH 3.27Å; M64-Y75 WeakPolarHBondContact CE-OH 3.4Å; D71-Y75 PolarHBondContact O-OH 2.8Å; A73-Y75 HydrophobicContact CB-CD2 4.21Å; A73-Y75 HydrophobicContact CB-CE2 3.74Å; A73-Y75 WeakPolarHBondContact O-CD2 3.5Å; Y75-G93 CarbonylContact O-C 3.58Å; Y75-G93 VanDerWaalsContact O-CA 3.22Å; Y75-G93 WeakPolarHBondContact O-CA 3.09Å; Y75-T94 PolarHBondContact N-O 2.95Å; Y75-T94 PolarHBondContact O-N 2.59Å; Y75-V96 HydrophobicContact CD2-CB 3.84Å; Y75-V96 HydrophobicContact CD2-CG2 3.71Å; Y75-V96 HydrophobicContact CE2-CB 3.76Å; Y75-V96 HydrophobicContact CE2-CG2 4.07Å; Y75-V96 HydrophobicContact CG-CG2 4.44Å
76Y98.4Very high89.9Confident38 Ų3869.5 Ų69.515%0.14934%0.336CS..EExtended strand (participates in β ladder)trans-119.7136.8-177.8-54.2-89.4000109.7W17 V18 Q20 L26 L74 W90 G93W17-Y76 CarbonylContact C-O 3.39Å; W17-Y76 WeakPolarHBondContact CA-O 3.4Å; W17-Y76 VanDerWaalsContact CE3-O 3.24Å; V18-Y76 PolarHBondContact N-O 3.27Å; V18-Y76 PolarHBondContact O-N 3.17Å; Q20-Y76 HydrophobicContact CB-CE2 4.1Å; L26-Y76 HydrophobicContact CD2-CD2 4.46Å; L26-Y76 HydrophobicContact CD2-CE2 4.3Å; L74-Y76 HydrophobicContact CB-CE2 3.68Å; Y76-W90 HydrophobicContact CG-CE3 4.26Å; Y76-W90 HydrophobicContact CG-CZ3 4.39Å; Y76-G93 VanDerWaalsContact CE1-CA 3.49Å
77C97.7Very high89.8Confident11 Ų1165.5 Ų65.57%0.07432%0.319CS..EExtended strand (participates in β ladder)trans-87.2145.4157.1550000108.9C3 S16 W17 L60 G91C3-C77 HydrophobicContact CB-CB 3.4Å; C3-C77 WeakPolarHBondContact CB-SG 3.43Å; C3-C77 WeakPolarHBondContact SG-CB 3.32Å; C3-C77 CovalentContact SG-SG 2.02Å; C3-C77 PolarHBondContact SG-SG 3.09Å; S16-C77 CarbonylContact O-C 3.54Å; S16-C77 VanDerWaalsContact O-CA 3.31Å; S16-C77 WeakPolarHBondContact O-CA 3.24Å; W17-C77 HydrophobicContact CE3-CB 4.37Å; W17-C77 HydrophobicContact CH2-CB 4.21Å; W17-C77 HydrophobicContact CZ2-CB 4.39Å; W17-C77 HydrophobicContact CZ3-CB 4.2Å; L60-C77 HydrophobicContact CD2-CB 4.07Å; C77-G91 PolarHBondContact O-N 3.13Å
78A97.1Very high89.6Confident1 Ų166.1 Ų66.11%0.00832%0.32CS..EExtended strand (participates in β ladder)trans-144.8153178.400000111.5S16 F87 V89 W90S16-A78 PolarHBondContact N-O 3.41Å; S16-A78 PolarHBondContact O-N 3.11Å; A78-F87 HydrophobicContact CB-CB 4.15Å; A78-F87 HydrophobicContact CB-CD1 3.54Å; A78-F87 HydrophobicContact CB-CE1 4.16Å; A78-F87 HydrophobicContact CB-CG 3.9Å; A78-V89 CarbonylContact C-O 3.55Å; A78-V89 WeakPolarHBondContact CA-O 3.45Å; A78-W90 HydrophobicContact CB-CD2 3.91Å; A78-W90 HydrophobicContact CB-CE3 3.83Å; A78-W90 HydrophobicContact CB-CG 4.47Å; A78-W90 HydrophobicContact CB-CH2 4.38Å; A78-W90 HydrophobicContact CB-CZ2 4.47Å; A78-W90 HydrophobicContact CB-CZ3 4.07Å
79R95Very high89.5Confident32 Ų3261 Ų6112%0.12131%0.307CS..EExtended strand (participates in β ladder)trans-101.7120.3171-175.3-177.274.6-174.45.3109F8 Y13 M15 F87 D88 V89F8-R79 HydrophobicContact CE2-CG 4.38Å; F8-R79 HydrophobicContact CZ-CB 4.4Å; Y13-R79 HydrophobicContact CD1-CG 4.12Å; Y13-R79 HydrophobicContact CG-CG 4.13Å; M15-R79 HydrophobicContact CE-CB 4.45Å; M15-R79 HydrophobicContact SD-CB 4.1Å; M15-R79 HydrophobicContact SD-CG 4.23Å; R79-F87 VanDerWaalsContact O-CA 3.31Å; R79-F87 WeakPolarHBondContact O-CA 3.21Å; R79-D88 IonicContact CZ-OD1 3.34Å; R79-D88 IonicContact CZ-OD2 2.65Å; R79-D88 IonicContact NE-OD1 3.37Å; R79-D88 PolarHBondContact NE-OD1 3.25Å; R79-D88 IonicContact NE-OD2 3.45Å; R79-D88 PolarHBondContact NE-OD2 2.98Å; R79-D88 IonicContact NH2-OD1 2.79Å; R79-D88 PolarHBondContact NH2-OD1 2.95Å; R79-D88 IonicContact NH2-OD2 3.38Å; R79-D88 PolarHBondContact NH2-OD2 3.07Å; R79-D88 PolarHBondContact O-N 3.21Å; R79-D88 VanDerWaalsContact O-N 3.1Å; R79-D88 VanDerWaalsContact O-OD1 3.07Å; R79-V89 HydrophobicContact CB-CB 4.02Å; R79-V89 VanDerWaalsContact CZ-CG2 3.5Å; R79-V89 PolarHBondContact N-O 3.42Å
80P87.4Confident89.6Confident19 Ų1962.2 Ų62.212%0.12330%0.3CS..EExtended strand (participates in β ladder)trans-73.1144.3169.429.5-33000110.8W14 F87W14-P80 HydrophobicContact CB-CG 3.7Å; W14-P80 WeakPolarHBondContact O-CD 3.1Å; P80-F87 HydrophobicContact CB-CD1 4.05Å; P80-F87 HydrophobicContact CB-CE1 3.89Å; P80-F87 HydrophobicContact CG-CE1 4.43Å
81D82.3Confident89.7Confident39 Ų3958.1 Ų58.121%0.20929%0.288CS..PPolyproline II helixtrans-71.1135.9169.9-173.5-70.9000109.7R83 L84 Y86D81-R83 PolarHBondContact O-N 3.16Å; D81-R83 WeakPolarHBondContact OD1-CA 3.13Å; D81-R83 WeakPolarHBondContact OD1-CB 3.36Å; D81-R83 PolarHBondContact OD1-N 3.36Å; D81-L84 PolarHBondContact OD1-N 3.43Å; D81-Y86 HydrophobicContact CB-CD2 4.37Å; D81-Y86 HydrophobicContact CB-CE2 4.06Å; D81-Y86 WeakPolarHBondContact CB-O 3.35Å; D81-Y86 PolarHBondContact N-O 3.05Å
82L72.6Confident89.8Confident113 Ų11363.1 Ų63.159%0.59233%0.329SS*.SBendtrans-72.8-12-177.2-69174.2000113.7Y13Y13-L82 HydrophobicContact CD1-CD1 3.98Å; Y13-L82 HydrophobicContact CD1-CG 4.03Å; Y13-L82 HydrophobicContact CE1-CD1 3.83Å; Y13-L82 HydrophobicContact CE1-CG 4.16Å
83R73.9Confident89.7Confident231 Ų23163 Ų6387%0.87234%0.335SS*.SBendtrans-118.2-21.5-172.4-60-177.2177.7-175.3-0.3112.9D81D81-R83 PolarHBondContact O-N 3.16Å; D81-R83 WeakPolarHBondContact OD1-CA 3.13Å; D81-R83 WeakPolarHBondContact OD1-CB 3.36Å; D81-R83 PolarHBondContact OD1-N 3.36Å
84L73Confident89.7Confident91 Ų9166 Ų6648%0.47635%0.353SS..SBendtrans-134.9150.8-173.2-64.5172.2000111.5D81 Y86D81-L84 PolarHBondContact OD1-N 3.43Å; L84-Y86 HydrophobicContact CB-CD1 3.57Å; L84-Y86 HydrophobicContact CB-CE1 3.26Å; L84-Y86 HydrophobicContact CD1-CD1 4.46Å; L84-Y86 HydrophobicContact CD1-CE1 3.41Å; L84-Y86 VanDerWaalsContact CD1-CE1 3.41Å; L84-Y86 HydrophobicContact CG-CE1 3.91Å; L84-Y86 PolarHBondContact O-N 3.37Å
85P73.5Confident89.7Confident139 Ų13967.6 Ų67.690%0.90337%0.365SS*.SBendtrans-80.649.2-174.835.3-37.6000112.4
86Y81.9Confident89.7Confident117 Ų11768.9 Ų68.946%0.45937%0.373SS..SBendtrans-140.9163.7175.466.4-102.2000112.4D81 L84 D88D81-Y86 HydrophobicContact CB-CD2 4.37Å; D81-Y86 HydrophobicContact CB-CE2 4.06Å; D81-Y86 WeakPolarHBondContact CB-O 3.35Å; D81-Y86 PolarHBondContact N-O 3.05Å; L84-Y86 HydrophobicContact CB-CD1 3.57Å; L84-Y86 HydrophobicContact CB-CE1 3.26Å; L84-Y86 HydrophobicContact CD1-CD1 4.46Å; L84-Y86 HydrophobicContact CD1-CE1 3.41Å; L84-Y86 VanDerWaalsContact CD1-CE1 3.41Å; L84-Y86 HydrophobicContact CG-CE1 3.91Å; L84-Y86 PolarHBondContact O-N 3.37Å; Y86-D88 HydrophobicContact CD2-CB 4.38Å; Y86-D88 HydrophobicContact CE2-CB 3.96Å
87F88.8Confident89.6Confident56 Ų5672.2 Ų72.225%0.24640%0.397CS..EExtended strand (participates in β ladder)trans-94.9124175.5-64.2-75.4000110.2S16 V18 W28 A78 R79 P80 W90S16-F87 WeakPolarHBondContact OG-CE1 3.21Å; V18-F87 HydrophobicContact CG2-CE2 4.37Å; V18-F87 HydrophobicContact CG2-CZ 4.39Å; W28-F87 AromaticContact CD1-CZ 3.76Å; A78-F87 HydrophobicContact CB-CB 4.15Å; A78-F87 HydrophobicContact CB-CD1 3.54Å; A78-F87 HydrophobicContact CB-CE1 4.16Å; A78-F87 HydrophobicContact CB-CG 3.9Å; R79-F87 VanDerWaalsContact O-CA 3.31Å; R79-F87 WeakPolarHBondContact O-CA 3.21Å; P80-F87 HydrophobicContact CB-CD1 4.05Å; P80-F87 HydrophobicContact CB-CE1 3.89Å; P80-F87 HydrophobicContact CG-CE1 4.43Å; F87-W90 HydrophobicContact CB-CD2 4.45Å; F87-W90 VanDerWaalsContact CB-CE2 3.44Å; F87-W90 HydrophobicContact CB-CH2 4.48Å; F87-W90 HydrophobicContact CB-CZ2 3.48Å; F87-W90 VanDerWaalsContact CB-CZ2 3.48Å; F87-W90 VanDerWaalsContact CB-NE1 3.28Å; F87-W90 AromaticContact CD2-CH2 3.88Å; F87-W90 HydrophobicContact CD2-CH2 3.88Å; F87-W90 AromaticContact CD2-CZ2 3.46Å; F87-W90 HydrophobicContact CD2-CZ2 3.46Å; F87-W90 VanDerWaalsContact CD2-CZ2 3.46Å; F87-W90 HydrophobicContact CE2-CH2 4.48Å; F87-W90 HydrophobicContact CE2-CZ2 4.44Å; F87-W90 HydrophobicContact CG-CH2 4.28Å; F87-W90 AromaticContact CG-CZ2 3.67Å; F87-W90 HydrophobicContact CG-CZ2 3.67Å; F87-W90 PolarHBondContact O-NE1 2.63Å
88D88.7Confident89.5Confident60 Ų6073 Ų7332%0.32140%0.402SS..EExtended strand (participates in β ladder)trans-98.5-20.1-175.266.3-9.8000113.3R79 Y86R79-D88 IonicContact CZ-OD1 3.34Å; R79-D88 IonicContact CZ-OD2 2.65Å; R79-D88 IonicContact NE-OD1 3.37Å; R79-D88 PolarHBondContact NE-OD1 3.25Å; R79-D88 IonicContact NE-OD2 3.45Å; R79-D88 PolarHBondContact NE-OD2 2.98Å; R79-D88 IonicContact NH2-OD1 2.79Å; R79-D88 PolarHBondContact NH2-OD1 2.95Å; R79-D88 IonicContact NH2-OD2 3.38Å; R79-D88 PolarHBondContact NH2-OD2 3.07Å; R79-D88 PolarHBondContact O-N 3.21Å; R79-D88 VanDerWaalsContact O-N 3.1Å; R79-D88 VanDerWaalsContact O-OD1 3.07Å; Y86-D88 HydrophobicContact CD2-CB 4.38Å; Y86-D88 HydrophobicContact CE2-CB 3.96Å
89V93.4Very high89.1Confident53 Ų5378 Ų7832%0.32144%0.436SS..EExtended strand (participates in β ladder)trans-130.9130.8175-177.30000110.3F8 A78 R79F8-V89 HydrophobicContact CE1-CG1 4.27Å; A78-V89 CarbonylContact C-O 3.55Å; A78-V89 WeakPolarHBondContact CA-O 3.45Å; R79-V89 HydrophobicContact CB-CB 4.02Å; R79-V89 VanDerWaalsContact CZ-CG2 3.5Å; R79-V89 PolarHBondContact N-O 3.42Å
90W96.4Very high88.4Confident100 Ų10084.9 Ų84.938%0.37949%0.49SS..EExtended strand (participates in β ladder)trans-124.3140.2178.8-6981000111V18 L26 Y76 A78 F87V18-W90 HydrophobicContact CB-CH2 4.17Å; V18-W90 HydrophobicContact CB-CZ3 3.82Å; V18-W90 HydrophobicContact CG1-CH2 4.05Å; V18-W90 HydrophobicContact CG1-CZ3 3.97Å; V18-W90 HydrophobicContact CG2-CH2 3.89Å; V18-W90 HydrophobicContact CG2-CZ3 3.89Å; L26-W90 HydrophobicContact CD1-CH2 3.92Å; L26-W90 HydrophobicContact CD1-CZ2 4.44Å; L26-W90 HydrophobicContact CD1-CZ3 4.47Å; Y76-W90 HydrophobicContact CG-CE3 4.26Å; Y76-W90 HydrophobicContact CG-CZ3 4.39Å; A78-W90 HydrophobicContact CB-CD2 3.91Å; A78-W90 HydrophobicContact CB-CE3 3.83Å; A78-W90 HydrophobicContact CB-CG 4.47Å; A78-W90 HydrophobicContact CB-CH2 4.38Å; A78-W90 HydrophobicContact CB-CZ2 4.47Å; A78-W90 HydrophobicContact CB-CZ3 4.07Å; F87-W90 HydrophobicContact CB-CD2 4.45Å; F87-W90 VanDerWaalsContact CB-CE2 3.44Å; F87-W90 HydrophobicContact CB-CH2 4.48Å; F87-W90 HydrophobicContact CB-CZ2 3.48Å; F87-W90 VanDerWaalsContact CB-CZ2 3.48Å; F87-W90 VanDerWaalsContact CB-NE1 3.28Å; F87-W90 AromaticContact CD2-CH2 3.88Å; F87-W90 HydrophobicContact CD2-CH2 3.88Å; F87-W90 AromaticContact CD2-CZ2 3.46Å; F87-W90 HydrophobicContact CD2-CZ2 3.46Å; F87-W90 VanDerWaalsContact CD2-CZ2 3.46Å; F87-W90 HydrophobicContact CE2-CH2 4.48Å; F87-W90 HydrophobicContact CE2-CZ2 4.44Å; F87-W90 HydrophobicContact CG-CH2 4.28Å; F87-W90 AromaticContact CG-CZ2 3.67Å; F87-W90 HydrophobicContact CG-CZ2 3.67Å; F87-W90 PolarHBondContact O-NE1 2.63Å
91G96.6Very high88.5Confident26 Ų2688.2 Ų88.227%0.26851%0.508SS..  trans-70.4160.7163.800000111.3C77 G93C77-G91 PolarHBondContact O-N 3.13Å; G91-G93 PolarHBondContact O-N 2.73Å; G91-G93 VanDerWaalsContact O-N 3.09Å
92A96.1Very high88.8Confident105 Ų10590.8 Ų90.887%0.86852%0.524SS*.  trans-62.7-17.4178.500000113.9
93G96.8Very high89.7Confident30 Ų3089.6 Ų89.631%0.30952%0.52SS..  trans88.5156.6-176.100000112.7Y75 Y76 G91Y75-G93 CarbonylContact O-C 3.58Å; Y75-G93 VanDerWaalsContact O-CA 3.22Å; Y75-G93 WeakPolarHBondContact O-CA 3.09Å; Y76-G93 VanDerWaalsContact CE1-CA 3.49Å; G91-G93 PolarHBondContact O-N 2.73Å; G91-G93 VanDerWaalsContact O-N 3.09Å
94T98.1Very high90.6Very high65 Ų6581.2 Ų81.240%0.39950%0.5SS..EExtended strand (participates in β ladder)trans-138.3132.6173-172.90000110.2L1 L74 Y75L1-T94 HydrophobicContact CD1-CG2 3.8Å; L1-T94 HydrophobicContact CD2-CG2 3.89Å; L1-T94 HydrophobicContact CG-CG2 4.39Å; L74-T94 CarbonylContact C-O 3.48Å; Y75-T94 PolarHBondContact N-O 2.95Å; Y75-T94 PolarHBondContact O-N 2.59Å
95T97.9Very high91.7Very high92 Ų9280.6 Ų80.656%0.56450%0.501SS*.EExtended strand (participates in β ladder)trans-79.7124.5178.4-560000109.2L74L74-T95 VanDerWaalsContact CD2-OG1 3.23Å; L74-T95 WeakPolarHBondContact CD2-OG1 3.26Å
96V97.6Very high92.9Very high28 Ų2876.7 Ų76.717%0.1747%0.474CS..EExtended strand (participates in β ladder)trans-111.8122.4168.2-1780000107.9L1 M64 T72 A73 Y75 V98L1-V96 HydrophobicContact CD1-CG2 4.01Å; L1-V96 HydrophobicContact CD2-CG2 3.87Å; L1-V96 HydrophobicContact CG-CG2 4.4Å; M64-V96 HydrophobicContact CE-CB 4.37Å; M64-V96 HydrophobicContact CE-CG1 3.98Å; M64-V96 HydrophobicContact CE-CG2 4.38Å; M64-V96 HydrophobicContact SD-CG1 4.43Å; M64-V96 HydrophobicContact SD-CG2 4.43Å; T72-V96 WeakPolarHBondContact CA-O 3.28Å; A73-V96 PolarHBondContact N-O 2.95Å; A73-V96 VanDerWaalsContact N-O 3.07Å; A73-V96 PolarHBondContact O-N 3.18Å; Y75-V96 HydrophobicContact CD2-CB 3.84Å; Y75-V96 HydrophobicContact CD2-CG2 3.71Å; Y75-V96 HydrophobicContact CE2-CB 3.76Å; Y75-V96 HydrophobicContact CE2-CG2 4.07Å; Y75-V96 HydrophobicContact CG-CG2 4.44Å; V96-V98 HydrophobicContact CG1-CG2 4.23Å
97T96.9Very high93.7Very high108 Ų10873.9 Ų73.966%0.66348%0.475SS*.  trans-108.9127.2174.5-55.30000109T72T72-T97 HydrophobicContact CG2-CG2 4.22Å
98V94.5Very high94.1Very high28 Ų2875.2 Ų75.217%0.1749%0.493CS..  trans-116.2117.7176.7-174.80000107.4V67 R68 S69 T72 V96V67-V98 HydrophobicContact CB-CG2 4.26Å; V67-V98 HydrophobicContact CG2-CG1 4.3Å; V67-V98 HydrophobicContact CG2-CG2 4.1Å; R68-V98 WeakPolarHBondContact O-CB 3.25Å; R68-V98 WeakPolarHBondContact O-CG1 3.43Å; S69-V98 WeakPolarHBondContact CA-O 3.27Å; T72-V98 PolarHBondContact OG1-N 3.02Å; T72-V98 PolarHBondContact OG1-O 3.06Å; V96-V98 HydrophobicContact CG1-CG2 4.23Å
99S90.6Very high94.5Very high105 Ų10576.5 Ų76.573%0.73451%0.507SS*.  trans-102.9154.8173.4570000110.6
100S79.5Confident94.6Very high178 Ų17878.6 Ų78.6100%1.24552%0.524SS*.  trans-74.40171.156.70000112.5

Retrieved 100 of 100 residues in 24.4 ms (Link to these results)

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