X5J4E4_MOUSE Loading...

IgM heavy chain VDJ region

AlphaFold DB , UniProt , Accession X5J4E4, Species MOUSE (Mus musculus, Mouse), Gene Ighv4-2, Length 102 aa.

Structure Viewer
Loading PAE data...
(Predicted Aligned Error values between residue pairs)
Error loading PAE data: please refresh the page.

 

Download Structure   PDB   PAE   Table  
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
1L97.4Very high95.4Very high64 Ų6455.7 Ų55.734%0.33539%0.392SS..  0149.20-55.7-179.8000109.6W17 Y61 L62 M64 Y75 T96 V98L1-W17 HydrophobicContact CB-CH2 3.64Å; L1-W17 HydrophobicContact CB-CZ2 4.14Å; L1-W17 HydrophobicContact CB-CZ3 4.15Å; L1-W17 HydrophobicContact CD1-CH2 4.36Å; L1-W17 HydrophobicContact CD1-CZ3 4.01Å; L1-Y61 CarbonylContact O-C 3.57Å; L1-Y61 VanDerWaalsContact O-CA 3.3Å; L1-Y61 WeakPolarHBondContact O-CA 3.29Å; L1-L62 HydrophobicContact CB-CB 4.19Å; L1-L62 HydrophobicContact CD1-CD2 4.27Å; L1-L62 PolarHBondContact N-O 3.29Å; L1-L62 PolarHBondContact O-N 3.29Å; L1-M64 HydrophobicContact CD1-SD 4.18Å; L1-M64 HydrophobicContact CG-SD 4.01Å; L1-Y75 VanDerWaalsContact CD1-CB 3.42Å; L1-Y75 HydrophobicContact CD1-CD1 4.03Å; L1-Y75 HydrophobicContact CD1-CD2 4.35Å; L1-Y75 HydrophobicContact CD1-CG 3.7Å; L1-T96 HydrophobicContact CD1-CG2 3.73Å; L1-T96 HydrophobicContact CD2-CG2 3.86Å; L1-T96 HydrophobicContact CG-CG2 4.34Å; L1-V98 HydrophobicContact CD1-CG2 4.06Å; L1-V98 HydrophobicContact CD2-CG2 3.92Å; L1-V98 HydrophobicContact CG-CG2 4.48Å
2S98.1Very high95.2Very high85 Ų8566.8 Ų66.859%0.59442%0.419SS*.EExtended strand (participates in β ladder)trans-125.4149.9170.8540000109.8L60S2-L60 CarbonylContact C-O 3.57Å; S2-L60 VanDerWaalsContact CA-O 3.27Å; S2-L60 WeakPolarHBondContact CA-O 3.34Å
3C98.1Very high95.1Very high19 Ų1967.7 Ų67.713%0.12841%0.41CS..EExtended strand (participates in β ladder)trans-137.5109.81741670000108.8W17 T59 L60 C77C3-W17 HydrophobicContact CB-CH2 3.94Å; C3-W17 HydrophobicContact CB-CZ2 4.05Å; C3-T59 WeakPolarHBondContact O-CA 3.27Å; C3-L60 HydrophobicContact CB-CB 4.38Å; C3-L60 PolarHBondContact N-O 2.97Å; C3-L60 PolarHBondContact O-N 3.25Å; C3-C77 HydrophobicContact CB-CB 3.39Å; C3-C77 WeakPolarHBondContact CB-SG 3.47Å; C3-C77 WeakPolarHBondContact SG-CB 3.35Å; C3-C77 CovalentContact SG-SG 2.02Å; C3-C77 PolarHBondContact SG-SG 3.08Å
4A97.8Very high95.1Very high79 Ų7963.4 Ų63.465%0.65339%0.386SS*.EExtended strand (participates in β ladder)trans-83.6123.8174.600000109.3
5A95.8Very high95.2Very high16 Ų1659.5 Ų59.513%0.13236%0.362CS..  trans-87.4144.8177.100000111F8 F10 N58A5-F8 HydrophobicContact CB-CE1 4.01Å; A5-F8 HydrophobicContact CB-CE2 4.31Å; A5-F8 HydrophobicContact CB-CZ 3.66Å; A5-F10 HydrophobicContact CB-CB 4.21Å; A5-F10 HydrophobicContact CB-CD2 3.39Å; A5-F10 HydrophobicContact CB-CE2 4.08Å; A5-F10 HydrophobicContact CB-CG 4.16Å; A5-N58 PolarHBondContact N-O 2.95Å
6S94.5Very high95.4Very high102 Ų10255.8 Ų55.871%0.71334%0.339SS*.  trans-145.6156.6173.262.50000109.7F8S6-F8 WeakPolarHBondContact O-CD1 3.35Å
7G92.4Very high95.5Very high79 Ų7952.7 Ų52.781%0.81432%0.32SS*.SBendtrans85.9-0.9178.800000115.7
8F91.4Very high95.7Very high41 Ų4150 Ų5018%0.1830%0.304CS..SBendtrans-153164.7173.663-85.8000111.7A5 S6 F10 Y13 M15 R79 Y91A5-F8 HydrophobicContact CB-CE1 4.01Å; A5-F8 HydrophobicContact CB-CE2 4.31Å; A5-F8 HydrophobicContact CB-CZ 3.66Å; S6-F8 WeakPolarHBondContact O-CD1 3.35Å; F8-F10 HydrophobicContact CE2-CB 4.35Å; F8-F10 HydrophobicContact CE2-CD2 4.35Å; F8-F10 PolarHBondContact O-N 3.1Å; F8-Y13 AromaticContact CD2-CD2 3.74Å; F8-Y13 HydrophobicContact CD2-CD2 3.74Å; F8-Y13 HydrophobicContact CD2-CE2 4.22Å; F8-Y13 HydrophobicContact CD2-CG 4.48Å; F8-Y13 HydrophobicContact CE2-CD2 4.3Å; F8-M15 HydrophobicContact CE2-SD 4.05Å; F8-M15 HydrophobicContact CZ-CE 4.26Å; F8-M15 HydrophobicContact CZ-SD 3.98Å; F8-R79 HydrophobicContact CE2-CG 4.36Å; F8-R79 HydrophobicContact CZ-CB 4.44Å; F8-R79 HydrophobicContact CZ-CG 4.48Å; F8-Y91 HydrophobicContact CD1-CD1 4.47Å; F8-Y91 HydrophobicContact CE1-CG 4.5Å
9D93.8Very high95.8Very high79 Ų7948.3 Ų48.342%0.42229%0.292SS..  trans-76.488.3175-176.7-4.2000110.6S11 R12 Y13D9-S11 PolarHBondContact O-N 3.37Å; D9-S11 WeakPolarHBondContact OD1-CB 3.34Å; D9-S11 PolarHBondContact OD1-N 3.21Å; D9-S11 PolarHBondContact OD1-OG 3Å; D9-R12 HydrophobicContact CB-CG 4.37Å; D9-R12 PolarHBondContact O-N 2.94Å; D9-R12 WeakPolarHBondContact OD2-CD 3.33Å; D9-R12 VanDerWaalsContact OD2-CG 3.25Å; D9-R12 WeakPolarHBondContact OD2-CG 3.32Å; D9-Y13 VanDerWaalsContact O-CD2 3.24Å; D9-Y13 WeakPolarHBondContact O-CD2 3.31Å
10F95.1Very high95.9Very high0 Ų049.3 Ų49.30%029%0.293CS..G310 helixtrans-49.6-35.4-178.7178.7-97.5000113.2A5 F8 R12 Y13 M15 R53 N55 N58 L60A5-F10 HydrophobicContact CB-CB 4.21Å; A5-F10 HydrophobicContact CB-CD2 3.39Å; A5-F10 HydrophobicContact CB-CE2 4.08Å; A5-F10 HydrophobicContact CB-CG 4.16Å; F8-F10 HydrophobicContact CE2-CB 4.35Å; F8-F10 HydrophobicContact CE2-CD2 4.35Å; F8-F10 PolarHBondContact O-N 3.1Å; F10-R12 PolarHBondContact O-N 3.23Å; F10-Y13 PolarHBondContact O-N 3.2Å; F10-M15 HydrophobicContact CD2-CE 4.5Å; F10-M15 HydrophobicContact CD2-CG 3.98Å; F10-M15 HydrophobicContact CD2-SD 4.05Å; F10-M15 HydrophobicContact CE2-CE 4.18Å; F10-M15 HydrophobicContact CE2-CG 3.47Å; F10-M15 VanDerWaalsContact CE2-CG 3.47Å; F10-M15 HydrophobicContact CE2-SD 4Å; F10-M15 HydrophobicContact CZ-CG 4.06Å; F10-R53 VanDerWaalsContact CD1-NH2 3.33Å; F10-R53 HydrophobicContact CE1-CB 4.27Å; F10-R53 VanDerWaalsContact CE1-NH2 3.27Å; F10-R53 HydrophobicContact CZ-CB 4.2Å; F10-R53 PolarHBondContact O-NH2 2.02Å; F10-N55 WeakPolarHBondContact CE1-OD1 3.21Å; F10-N58 HydrophobicContact CB-CB 3.9Å; F10-N58 WeakPolarHBondContact CB-OD1 3.3Å; F10-N58 HydrophobicContact CD1-CB 4.37Å; F10-N58 HydrophobicContact CG-CB 4.13Å; F10-L60 HydrophobicContact CE2-CB 4.28Å; F10-L60 HydrophobicContact CZ-CB 4.2Å
11S94.9Very high95.9Very high49 Ų4948 Ų4834%0.34329%0.288SS..G310 helixtrans-67-16.2-176.376.70000113.9D9 P34D9-S11 PolarHBondContact O-N 3.37Å; D9-S11 WeakPolarHBondContact OD1-CB 3.34Å; D9-S11 PolarHBondContact OD1-N 3.21Å; D9-S11 PolarHBondContact OD1-OG 3Å; S11-P34 WeakPolarHBondContact O-CB 3.47Å
12R93.4Very high95.9Very high188 Ų18850 Ų5071%0.70930%0.304SS*.G310 helixtrans-97.6-10.8-178.9-65.2-171.972.3179.22.5114.4D9 F10D9-R12 HydrophobicContact CB-CG 4.37Å; D9-R12 PolarHBondContact O-N 2.94Å; D9-R12 WeakPolarHBondContact OD2-CD 3.33Å; D9-R12 VanDerWaalsContact OD2-CG 3.25Å; D9-R12 WeakPolarHBondContact OD2-CG 3.32Å; F10-R12 PolarHBondContact O-N 3.23Å
13Y93.4Very high95.8Very high79 Ų7950.1 Ų50.131%0.3132%0.319SS..SBendtrans-113.4145.1-176-63.7-86.9000111.9F8 D9 F10 R53 R79F8-Y13 AromaticContact CD2-CD2 3.74Å; F8-Y13 HydrophobicContact CD2-CD2 3.74Å; F8-Y13 HydrophobicContact CD2-CE2 4.22Å; F8-Y13 HydrophobicContact CD2-CG 4.48Å; F8-Y13 HydrophobicContact CE2-CD2 4.3Å; D9-Y13 VanDerWaalsContact O-CD2 3.24Å; D9-Y13 WeakPolarHBondContact O-CD2 3.31Å; F10-Y13 PolarHBondContact O-N 3.2Å; Y13-R53 PolarHBondContact O-NH1 3.12Å; Y13-R53 PolarHBondContact O-NH2 2.87Å; Y13-R79 HydrophobicContact CD1-CG 4.28Å; Y13-R79 HydrophobicContact CG-CG 4.22Å
14G94.7Very high95.7Very high7 Ų756.1 Ų56.17%0.07234%0.343CS..  trans-62.4162.4160.100000109.4I32 P80G14-I32 CarbonylContact C-O 3.42Å; G14-I32 VanDerWaalsContact CA-O 3.26Å; G14-I32 WeakPolarHBondContact CA-O 3.48Å; G14-P80 VanDerWaalsContact O-CD 3.23Å; G14-P80 WeakPolarHBondContact O-CD 3.23Å
15M97.3Very high95.6Very high5 Ų555 Ų553%0.02534%0.339CS..EExtended strand (participates in β ladder)trans-144.1137179.1-67.1-62.8-57.800110F8 F10 E31 I32 L60 R79F8-M15 HydrophobicContact CE2-SD 4.05Å; F8-M15 HydrophobicContact CZ-CE 4.26Å; F8-M15 HydrophobicContact CZ-SD 3.98Å; F10-M15 HydrophobicContact CD2-CE 4.5Å; F10-M15 HydrophobicContact CD2-CG 3.98Å; F10-M15 HydrophobicContact CD2-SD 4.05Å; F10-M15 HydrophobicContact CE2-CE 4.18Å; F10-M15 HydrophobicContact CE2-CG 3.47Å; F10-M15 VanDerWaalsContact CE2-CG 3.47Å; F10-M15 HydrophobicContact CE2-SD 4Å; F10-M15 HydrophobicContact CZ-CG 4.06Å; M15-E31 WeakPolarHBondContact O-CA 3.12Å; M15-I32 HydrophobicContact CB-CG2 4.45Å; M15-I32 PolarHBondContact N-O 2.77Å; M15-I32 PolarHBondContact O-N 2.78Å; M15-L60 HydrophobicContact CB-CD1 3.76Å; M15-L60 HydrophobicContact CB-CD2 3.85Å; M15-L60 HydrophobicContact CB-CG 4.29Å; M15-R79 HydrophobicContact CE-CB 4.48Å; M15-R79 HydrophobicContact SD-CB 4.12Å; M15-R79 HydrophobicContact SD-CG 4.18Å
16S97.5Very high95.6Very high0 Ų058.9 Ų58.90%036%0.357CS..EExtended strand (participates in β ladder)trans-112.8152.8-176.1-74.70000112.6W28 G30 E31 C77 A78S16-W28 PolarHBondContact OG-NE1 2.71Å; S16-W28 VanDerWaalsContact OG-NE1 3.13Å; S16-G30 CarbonylContact C-O 3.6Å; S16-G30 VanDerWaalsContact CA-O 3.24Å; S16-G30 WeakPolarHBondContact CA-O 3.2Å; S16-E31 WeakPolarHBondContact OG-CB 3.45Å; S16-C77 CarbonylContact O-C 3.57Å; S16-C77 WeakPolarHBondContact O-CA 3.36Å; S16-A78 PolarHBondContact N-O 3.1Å; S16-A78 PolarHBondContact O-N 3.06Å
17W98.2Very high95.7Very high4 Ų457.1 Ų57.12%0.01534%0.337CS..EExtended strand (participates in β ladder)trans-107.8139.8159.1-77.398.3000110L1 C3 I29 G30 L60 Y61 L62 Y76 C77L1-W17 HydrophobicContact CB-CH2 3.64Å; L1-W17 HydrophobicContact CB-CZ2 4.14Å; L1-W17 HydrophobicContact CB-CZ3 4.15Å; L1-W17 HydrophobicContact CD1-CH2 4.36Å; L1-W17 HydrophobicContact CD1-CZ3 4.01Å; C3-W17 HydrophobicContact CB-CH2 3.94Å; C3-W17 HydrophobicContact CB-CZ2 4.05Å; W17-I29 HydrophobicContact CB-CB 4.07Å; W17-I29 HydrophobicContact CB-CD1 4.03Å; W17-I29 WeakPolarHBondContact O-CB 3.48Å; W17-I29 PolarHBondContact O-N 3.11Å; W17-G30 PolarHBondContact N-O 2.73Å; W17-G30 PolarHBondContact O-N 2.87Å; W17-L60 HydrophobicContact CD2-CD2 4.29Å; W17-L60 HydrophobicContact CG-CD2 4.22Å; W17-L60 HydrophobicContact CZ2-CD2 4.25Å; W17-L60 HydrophobicContact CZ2-CG 4.39Å; W17-L60 VanDerWaalsContact NE1-CG 3.33Å; W17-Y61 PolarHBondContact NE1-O 2.89Å; W17-L62 HydrophobicContact CB-CD1 4.24Å; W17-L62 HydrophobicContact CB-CD2 4.46Å; W17-L62 HydrophobicContact CD2-CB 3.87Å; W17-L62 HydrophobicContact CD2-CD1 4.47Å; W17-L62 HydrophobicContact CD2-CD2 4.07Å; W17-L62 HydrophobicContact CD2-CG 4.38Å; W17-L62 HydrophobicContact CE3-CB 4.49Å; W17-L62 HydrophobicContact CE3-CD2 4.23Å; W17-L62 HydrophobicContact CG-CB 4.15Å; W17-L62 HydrophobicContact CG-CD1 3.91Å; W17-L62 HydrophobicContact CG-CD2 4.17Å; W17-L62 HydrophobicContact CG-CG 4.32Å; W17-L62 HydrophobicContact CZ2-CB 3.94Å; W17-Y76 CarbonylContact C-O 3.39Å; W17-Y76 WeakPolarHBondContact CA-O 3.38Å; W17-Y76 VanDerWaalsContact CE3-O 3.25Å; W17-C77 HydrophobicContact CE3-CB 4.4Å; W17-C77 HydrophobicContact CH2-CB 4.29Å; W17-C77 HydrophobicContact CZ2-CB 4.47Å; W17-C77 HydrophobicContact CZ3-CB 4.26Å
18V98Very high95.9Very high4 Ų457 Ų572%0.02431%0.312CS..EExtended strand (participates in β ladder)trans-133.3145.8177.9-176.40000107.6L26 E27 Y75 Y76 M89 W92V18-L26 HydrophobicContact CG1-CB 3.88Å; V18-L26 HydrophobicContact CG1-CD2 3.79Å; V18-L26 HydrophobicContact CG1-CG 4.38Å; V18-E27 CarbonylContact C-O 3.58Å; V18-E27 WeakPolarHBondContact CA-O 3.45Å; V18-E27 WeakPolarHBondContact CG1-O 3.35Å; V18-Y75 CarbonylContact O-C 3.45Å; V18-Y75 WeakPolarHBondContact O-CA 3.45Å; V18-Y76 PolarHBondContact N-O 3.23Å; V18-Y76 PolarHBondContact O-N 3.26Å; V18-M89 HydrophobicContact CG2-CE 3.83Å; V18-M89 HydrophobicContact CG2-SD 3.86Å; V18-W92 HydrophobicContact CB-CH2 4.14Å; V18-W92 HydrophobicContact CB-CZ3 3.86Å; V18-W92 HydrophobicContact CG1-CH2 3.99Å; V18-W92 HydrophobicContact CG1-CZ3 3.97Å; V18-W92 HydrophobicContact CG2-CH2 3.87Å; V18-W92 HydrophobicContact CG2-CZ3 3.96Å
19R97.6Very high96.1Very high18 Ų1855 Ų557%0.06830%0.304CS..EExtended strand (participates in β ladder)trans-126.4159.8172.168.1177.5-169.8174.22.6112.5E27 I29 L45 D71 A73 L74 Y75R19-E27 HydrophobicContact CG-CB 4.16Å; R19-E27 IonicContact CZ-OE2 2.78Å; R19-E27 PolarHBondContact N-O 3.17Å; R19-E27 IonicContact NE-OE2 2.73Å; R19-E27 PolarHBondContact NE-OE2 2.93Å; R19-E27 IonicContact NH2-OE1 2.56Å; R19-E27 IonicContact NH2-OE2 2.71Å; R19-E27 PolarHBondContact NH2-OE2 3.05Å; R19-E27 PolarHBondContact O-N 2.82Å; R19-I29 HydrophobicContact CB-CD1 3.91Å; R19-I29 HydrophobicContact CB-CG1 4.41Å; R19-I29 HydrophobicContact CG-CD1 4.09Å; R19-I29 HydrophobicContact CG-CG1 4.09Å; R19-L45 VanDerWaalsContact NH2-CD2 3.31Å; R19-D71 IonicContact CZ-OD1 2.87Å; R19-D71 IonicContact NH1-OD1 3.19Å; R19-D71 PolarHBondContact NH1-OD1 3.31Å; R19-D71 IonicContact NH2-OD1 2.74Å; R19-A73 HydrophobicContact CB-CB 4Å; R19-L74 CarbonylContact C-O 3.6Å; R19-L74 WeakPolarHBondContact CA-O 3.3Å; R19-Y75 HydrophobicContact CB-CD1 3.94Å; R19-Y75 HydrophobicContact CB-CE1 3.93Å; R19-Y75 HydrophobicContact CB-CG 4.3Å
20Q98.1Very high96.3Very high67 Ų6751.2 Ų51.231%0.31328%0.284SS..EExtended strand (participates in β ladder)trans-136.1105.7174.4-170.6178.123.700109.5K24 L26 A73 L74 Y76Q20-K24 WeakPolarHBondContact CG-O 3.43Å; Q20-K24 PolarHBondContact NE2-O 2.86Å; Q20-L26 HydrophobicContact CB-CD2 4.09Å; Q20-A73 WeakPolarHBondContact O-CA 3.19Å; Q20-A73 VanDerWaalsContact O-CB 3.31Å; Q20-A73 WeakPolarHBondContact O-CB 3.4Å; Q20-L74 HydrophobicContact CB-CB 4.5Å; Q20-L74 PolarHBondContact N-O 3.04Å; Q20-L74 PolarHBondContact O-N 3.15Å; Q20-Y76 HydrophobicContact CB-CE2 3.98Å; Q20-Y76 PolarHBondContact OE1-OH 3.4Å
21A97.1Very high96.4Very high23 Ų2351.9 Ų51.919%0.1929%0.286CS..  trans-71.9154.2173.500000110.7G23 K24 A73A21-G23 PolarHBondContact O-N 2.76Å; A21-K24 HydrophobicContact CB-CB 4.09Å; A21-K24 HydrophobicContact CB-CG 3.97Å; A21-K24 WeakPolarHBondContact O-CB 3.4Å; A21-K24 PolarHBondContact O-N 2.78Å; A21-A73 HydrophobicContact CB-CB 4.47Å
22P96.1Very high96.5Very high105 Ų10549.6 Ų49.668%0.68227%0.271SS*.THydrogen-bonded Turntrans-52.8126.9177.1-26.934.8000112.3K24 T72P22-K24 PolarHBondContact O-N 2.87Å; P22-T72 VanDerWaalsContact CD-O 3.29Å; P22-T72 WeakPolarHBondContact CD-O 3.35Å
23G95.9Very high96.6Very high88 Ų8842.3 Ų42.391%0.90725%0.246SC*.THydrogen-bonded Turntrans69.612.7-17900000115.1A21A21-G23 PolarHBondContact O-N 2.76Å
24K95.9Very high96.7Very high146 Ų14640.7 Ų40.764%0.63525%0.245SC*.  trans-115.8162.5177-59.1-64.7-177.1177.60111.6Q20 A21 P22Q20-K24 WeakPolarHBondContact CG-O 3.43Å; Q20-K24 PolarHBondContact NE2-O 2.86Å; A21-K24 HydrophobicContact CB-CB 4.09Å; A21-K24 HydrophobicContact CB-CG 3.97Å; A21-K24 WeakPolarHBondContact O-CB 3.4Å; A21-K24 PolarHBondContact O-N 2.78Å; P22-K24 PolarHBondContact O-N 2.87Å
25G95.8Very high96.7Very high54 Ų5445.5 Ų45.556%0.55727%0.269SS*.  trans-73.3178.617000000112.4
26L96.1Very high96.7Very high98 Ų9847.9 Ų47.951%0.51329%0.286SS..EExtended strand (participates in β ladder)trans-67.2130.8171.9-68.4166.1000110V18 Q20 Y76 W92V18-L26 HydrophobicContact CG1-CB 3.88Å; V18-L26 HydrophobicContact CG1-CD2 3.79Å; V18-L26 HydrophobicContact CG1-CG 4.38Å; Q20-L26 HydrophobicContact CB-CD2 4.09Å; L26-Y76 HydrophobicContact CD2-CD2 4.16Å; L26-Y76 HydrophobicContact CD2-CE2 4.03Å; L26-W92 HydrophobicContact CD1-CH2 3.88Å; L26-W92 HydrophobicContact CD1-CZ2 4.49Å; L26-W92 HydrophobicContact CD1-CZ3 4.34Å; L26-W92 HydrophobicContact CD2-CH2 4.45Å; L26-W92 HydrophobicContact CD2-CZ3 4.23Å
27E96.6Very high96.7Very high65 Ų6551.8 Ų51.830%0.30431%0.313SS..EExtended strand (participates in β ladder)trans-118.2118.3175.6-175.9-176.9-162.800108.5V18 R19 L45V18-E27 CarbonylContact C-O 3.58Å; V18-E27 WeakPolarHBondContact CA-O 3.45Å; V18-E27 WeakPolarHBondContact CG1-O 3.35Å; R19-E27 HydrophobicContact CG-CB 4.16Å; R19-E27 IonicContact CZ-OE2 2.78Å; R19-E27 PolarHBondContact N-O 3.17Å; R19-E27 IonicContact NE-OE2 2.73Å; R19-E27 PolarHBondContact NE-OE2 2.93Å; R19-E27 IonicContact NH2-OE1 2.56Å; R19-E27 IonicContact NH2-OE2 2.71Å; R19-E27 PolarHBondContact NH2-OE2 3.05Å; R19-E27 PolarHBondContact O-N 2.82Å; E27-L45 HydrophobicContact CG-CD1 4.3Å
28W96.6Very high96.6Very high76 Ų7654.8 Ų54.829%0.28833%0.332SS..EExtended strand (participates in β ladder)trans-69.6133175.7179.678.2000110.2S16 G30 E31 N40 T42S16-W28 PolarHBondContact OG-NE1 2.71Å; S16-W28 VanDerWaalsContact OG-NE1 3.13Å; W28-G30 VanDerWaalsContact CE2-C 3.42Å; W28-G30 VanDerWaalsContact CE2-CA 3.46Å; W28-G30 PolarHBondContact NE1-O 2.87Å; W28-E31 HydrophobicContact CZ2-CB 3.62Å; W28-E31 VanDerWaalsContact CZ2-N 3.26Å; W28-N40 HydrophobicContact CH2-CB 3.69Å; W28-N40 HydrophobicContact CZ2-CB 4.28Å; W28-T42 WeakPolarHBondContact O-CB 3.4Å; W28-T42 PolarHBondContact O-OG1 2.81Å
29I97.3Very high96.5Very high0 Ų057.5 Ų57.50%035%0.346CS..EExtended strand (participates in β ladder)trans-91.4-47.7178.5-66.3163.5000110.2W17 R19 Y41 T42 L45 F49 L62 Y75W17-I29 HydrophobicContact CB-CB 4.07Å; W17-I29 HydrophobicContact CB-CD1 4.03Å; W17-I29 WeakPolarHBondContact O-CB 3.48Å; W17-I29 PolarHBondContact O-N 3.11Å; R19-I29 HydrophobicContact CB-CD1 3.91Å; R19-I29 HydrophobicContact CB-CG1 4.41Å; R19-I29 HydrophobicContact CG-CD1 4.09Å; R19-I29 HydrophobicContact CG-CG1 4.09Å; I29-Y41 WeakPolarHBondContact O-CA 3.43Å; I29-T42 PolarHBondContact O-N 2.74Å; I29-L45 HydrophobicContact CB-CD1 4.46Å; I29-L45 HydrophobicContact CG1-CD1 4.02Å; I29-F49 HydrophobicContact CG2-CB 4.09Å; I29-F49 HydrophobicContact CG2-CD2 3.66Å; I29-F49 HydrophobicContact CG2-CE2 4.48Å; I29-F49 HydrophobicContact CG2-CG 4.12Å; I29-L62 HydrophobicContact CD1-CD2 4.1Å; I29-L62 HydrophobicContact CG2-CD1 4.3Å; I29-Y75 HydrophobicContact CD1-CD1 3.66Å; I29-Y75 HydrophobicContact CD1-CE1 3.62Å
30G96.8Very high96.5Very high0 Ų060.8 Ų60.80%037%0.365CS..EExtended strand (participates in β ladder)trans170.8169.4-174.400000112.8S16 W17 W28 N40 I51S16-G30 CarbonylContact C-O 3.6Å; S16-G30 VanDerWaalsContact CA-O 3.24Å; S16-G30 WeakPolarHBondContact CA-O 3.2Å; W17-G30 PolarHBondContact N-O 2.73Å; W17-G30 PolarHBondContact O-N 2.87Å; W28-G30 VanDerWaalsContact CE2-C 3.42Å; W28-G30 VanDerWaalsContact CE2-CA 3.46Å; W28-G30 PolarHBondContact NE1-O 2.87Å; G30-N40 CarbonylContact C-O 3.6Å; G30-N40 WeakPolarHBondContact CA-O 3.47Å; G30-I51 VanDerWaalsContact C-CD1 3.41Å
31E96.5Very high96.4Very high13 Ų1359.6 Ų59.66%0.06136%0.358CS..EExtended strand (participates in β ladder)trans-134.9138.7179.1-176.1-168.5165.800110M15 S16 W28 I39 N40 P80 Y82 Y87M15-E31 WeakPolarHBondContact O-CA 3.12Å; S16-E31 WeakPolarHBondContact OG-CB 3.45Å; W28-E31 HydrophobicContact CZ2-CB 3.62Å; W28-E31 VanDerWaalsContact CZ2-N 3.26Å; E31-I39 CarbonylContact O-C 3.57Å; E31-I39 VanDerWaalsContact O-CA 3.3Å; E31-I39 WeakPolarHBondContact O-CA 3.16Å; E31-I39 WeakPolarHBondContact O-CG2 3.32Å; E31-N40 PolarHBondContact N-O 2.82Å; E31-N40 PolarHBondContact O-N 2.87Å; E31-P80 HydrophobicContact CG-CG 4.19Å; E31-P80 WeakPolarHBondContact OE1-CG 3.43Å; E31-Y82 PolarHBondContact OE1-OH 2.61Å; E31-Y82 VanDerWaalsContact OE1-OH 3.14Å; E31-Y82 PolarHBondContact OE2-OH 3.14Å; E31-Y82 VanDerWaalsContact OE2-OH 3.08Å; E31-Y87 PolarHBondContact OE2-OH 2.64Å
32I97.6Very high96.4Very high2 Ų259.9 Ų59.91%0.0136%0.357CS..EExtended strand (participates in β ladder)trans-111.2132.6169.2-175.7160.7000109.9G14 M15 I39 I51 R53 L60G14-I32 CarbonylContact C-O 3.42Å; G14-I32 VanDerWaalsContact CA-O 3.26Å; G14-I32 WeakPolarHBondContact CA-O 3.48Å; M15-I32 HydrophobicContact CB-CG2 4.45Å; M15-I32 PolarHBondContact N-O 2.77Å; M15-I32 PolarHBondContact O-N 2.78Å; I32-I39 HydrophobicContact CB-CG1 4.3Å; I32-I39 HydrophobicContact CB-CG2 4.37Å; I32-I39 HydrophobicContact CD1-CD1 3.87Å; I32-I39 HydrophobicContact CD1-CG1 3.96Å; I32-I39 HydrophobicContact CG1-CD1 4.41Å; I32-I39 HydrophobicContact CG1-CG1 3.95Å; I32-I51 HydrophobicContact CB-CG2 3.85Å; I32-I51 HydrophobicContact CG2-CG2 3.59Å; I32-R53 HydrophobicContact CD1-CB 4.46Å; I32-R53 HydrophobicContact CD1-CG 3.86Å; I32-R53 HydrophobicContact CG1-CG 4.35Å; I32-R53 HydrophobicContact CG2-CB 4.48Å; I32-L60 HydrophobicContact CG2-CD1 3.45Å; I32-L60 VanDerWaalsContact CG2-CD1 3.45Å
33N95.6Very high96.3Very high35 Ų3560.5 Ų60.519%0.18736%0.361CS..  trans-75.1166.517971.2-16.2000112.2D35 S36 S37 T38 R53N33-D35 VanDerWaalsContact C-N 3.33Å; N33-D35 PolarHBondContact ND2-OD1 3.3Å; N33-D35 PolarHBondContact O-N 2.87Å; N33-D35 PolarHBondContact OD1-OD1 2.98Å; N33-D35 VanDerWaalsContact OD1-OD1 3.07Å; N33-S36 PolarHBondContact O-N 2.87Å; N33-S36 VanDerWaalsContact O-N 3.16Å; N33-S36 VanDerWaalsContact OD1-C 3.26Å; N33-S36 VanDerWaalsContact OD1-CA 3.23Å; N33-S36 WeakPolarHBondContact OD1-CA 3.3Å; N33-S36 PolarHBondContact OD1-N 2.85Å; N33-S36 VanDerWaalsContact OD1-N 3.1Å; N33-S37 PolarHBondContact ND2-OG 2.88Å; N33-S37 PolarHBondContact OD1-N 3.22Å; N33-T38 PolarHBondContact N-O 3.24Å; N33-T38 VanDerWaalsContact N-O 3.15Å; N33-T38 PolarHBondContact ND2-N 2.84Å; N33-T38 PolarHBondContact OD1-N 2.56Å; N33-T38 PolarHBondContact OD1-O 3.13Å; N33-T38 VanDerWaalsContact OD1-O 3.04Å; N33-R53 WeakPolarHBondContact O-CD 3.26Å; N33-R53 PolarHBondContact O-NH1 2.83Å
34P95.8Very high96.1Very high44 Ų4460.2 Ų60.229%0.28635%0.345SS..THydrogen-bonded Turntrans-47.7-45.1-178.3-35.540.1000116.3S11 R53 N55S11-P34 WeakPolarHBondContact O-CB 3.47Å; P34-R53 PolarHBondContact O-NE 3.15Å; P34-N55 PolarHBondContact O-ND2 2.79Å; P34-N55 VanDerWaalsContact O-ND2 3.09Å
35D95.3Very high96Very high109 Ų10953.4 Ų53.458%0.58332%0.315SS*.THydrogen-bonded Turntrans-93.83.1-174.567.7-0.6000113.2N33 S37N33-D35 VanDerWaalsContact C-N 3.33Å; N33-D35 PolarHBondContact ND2-OD1 3.3Å; N33-D35 PolarHBondContact O-N 2.87Å; N33-D35 PolarHBondContact OD1-OD1 2.98Å; N33-D35 VanDerWaalsContact OD1-OD1 3.07Å; D35-S37 VanDerWaalsContact CG-OG 3.25Å; D35-S37 PolarHBondContact O-N 3.03Å; D35-S37 VanDerWaalsContact OD1-CB 3.3Å; D35-S37 WeakPolarHBondContact OD1-CB 3.4Å; D35-S37 PolarHBondContact OD1-N 2.81Å; D35-S37 PolarHBondContact OD1-OG 3.23Å; D35-S37 PolarHBondContact OD2-OG 3.49Å
36S96.7Very high95.9Very high55 Ų5556.9 Ų56.939%0.38532%0.315SS..SBendtrans61.112.3-176.9-46.60000115.3N33 T38 R53N33-S36 PolarHBondContact O-N 2.87Å; N33-S36 VanDerWaalsContact O-N 3.16Å; N33-S36 VanDerWaalsContact OD1-C 3.26Å; N33-S36 VanDerWaalsContact OD1-CA 3.23Å; N33-S36 WeakPolarHBondContact OD1-CA 3.3Å; N33-S36 PolarHBondContact OD1-N 2.85Å; N33-S36 VanDerWaalsContact OD1-N 3.1Å; S36-T38 VanDerWaalsContact C-N 3.29Å; S36-T38 PolarHBondContact O-N 2.94Å; S36-R53 WeakPolarHBondContact OG-CD 3.48Å; S36-R53 VanDerWaalsContact OG-CG 3.23Å; S36-R53 WeakPolarHBondContact OG-CG 3.39Å
37S96.7Very high95.7Very high82 Ų8258.2 Ų58.257%0.57332%0.323SS*.SBendtrans-72.1-23.9179.663.90000113N33 D35N33-S37 PolarHBondContact ND2-OG 2.88Å; N33-S37 PolarHBondContact OD1-N 3.22Å; D35-S37 VanDerWaalsContact CG-OG 3.25Å; D35-S37 PolarHBondContact O-N 3.03Å; D35-S37 VanDerWaalsContact OD1-CB 3.3Å; D35-S37 WeakPolarHBondContact OD1-CB 3.4Å; D35-S37 PolarHBondContact OD1-N 2.81Å; D35-S37 PolarHBondContact OD1-OG 3.23Å; D35-S37 PolarHBondContact OD2-OG 3.49Å
38T96.5Very high95.7Very high66 Ų6656.2 Ų56.241%0.40531%0.313SS..  trans-133.7133.5-179-57.10000110.8N33 S36N33-T38 PolarHBondContact N-O 3.24Å; N33-T38 VanDerWaalsContact N-O 3.15Å; N33-T38 PolarHBondContact ND2-N 2.84Å; N33-T38 PolarHBondContact OD1-N 2.56Å; N33-T38 PolarHBondContact OD1-O 3.13Å; N33-T38 VanDerWaalsContact OD1-O 3.04Å; S36-T38 VanDerWaalsContact C-N 3.29Å; S36-T38 PolarHBondContact O-N 2.94Å
39I97.1Very high95.7Very high61 Ų6152.6 Ų52.631%0.31330%0.3SS..EExtended strand (participates in β ladder)trans-129.5119.4171.4-44.4176.8000108.8E31 I32 Y41 I51E31-I39 CarbonylContact O-C 3.57Å; E31-I39 VanDerWaalsContact O-CA 3.3Å; E31-I39 WeakPolarHBondContact O-CA 3.16Å; E31-I39 WeakPolarHBondContact O-CG2 3.32Å; I32-I39 HydrophobicContact CB-CG1 4.3Å; I32-I39 HydrophobicContact CB-CG2 4.37Å; I32-I39 HydrophobicContact CD1-CD1 3.87Å; I32-I39 HydrophobicContact CD1-CG1 3.96Å; I32-I39 HydrophobicContact CG1-CD1 4.41Å; I32-I39 HydrophobicContact CG1-CG1 3.95Å; I39-Y41 HydrophobicContact CB-CE2 3.79Å; I39-Y41 HydrophobicContact CG2-CD2 4Å; I39-Y41 HydrophobicContact CG2-CE1 4.37Å; I39-Y41 HydrophobicContact CG2-CE2 3.26Å; I39-Y41 VanDerWaalsContact CG2-CZ 3.49Å; I39-I51 WeakPolarHBondContact CD1-O 2.94Å; I39-I51 HydrophobicContact CG2-CB 4.16Å; I39-I51 HydrophobicContact CG2-CD1 4.42Å
40N96Very high95.7Very high87 Ų8756.5 Ų56.547%0.46532%0.32SS..EExtended strand (participates in β ladder)trans-98145.9175.3-62.8-49.2000109.5W28 G30 E31W28-N40 HydrophobicContact CH2-CB 3.69Å; W28-N40 HydrophobicContact CZ2-CB 4.28Å; G30-N40 CarbonylContact C-O 3.6Å; G30-N40 WeakPolarHBondContact CA-O 3.47Å; E31-N40 PolarHBondContact N-O 2.82Å; E31-N40 PolarHBondContact O-N 2.87Å
41Y96.9Very high95.7Very high43 Ų4356.7 Ų56.717%0.16932%0.32CS..EExtended strand (participates in β ladder)trans-137.1152.9-178.9-70.5-89.4000110.9I29 I39 K46 F49 I51I29-Y41 WeakPolarHBondContact O-CA 3.43Å; I39-Y41 HydrophobicContact CB-CE2 3.79Å; I39-Y41 HydrophobicContact CG2-CD2 4Å; I39-Y41 HydrophobicContact CG2-CE1 4.37Å; I39-Y41 HydrophobicContact CG2-CE2 3.26Å; I39-Y41 VanDerWaalsContact CG2-CZ 3.49Å; Y41-K46 HydrophobicContact CD2-CD 4.48Å; Y41-K46 HydrophobicContact CD2-CG 3.99Å; Y41-K46 HydrophobicContact CG-CB 4.17Å; Y41-K46 HydrophobicContact CG-CG 4Å; Y41-F49 WeakPolarHBondContact CE1-O 3.46Å; Y41-I51 HydrophobicContact CD1-CD1 4.39Å; Y41-I51 HydrophobicContact CE1-CB 4.49Å; Y41-I51 HydrophobicContact CE1-CD1 3.89Å; Y41-I51 HydrophobicContact CE1-CG1 3.85Å; Y41-I51 PolarHBondContact OH-N 3.03Å
42T96.2Very high95.8Very high29 Ų2958.5 Ų58.518%0.17833%0.334CS..  trans-64.9125157.9-67.90000108.8W28 I29 S44 L45 K46W28-T42 WeakPolarHBondContact O-CB 3.4Å; W28-T42 PolarHBondContact O-OG1 2.81Å; I29-T42 PolarHBondContact O-N 2.74Å; T42-S44 VanDerWaalsContact C-N 3.28Å; T42-S44 WeakPolarHBondContact CG2-OG 3.4Å; T42-S44 PolarHBondContact O-N 3.42Å; T42-S44 VanDerWaalsContact O-N 3.14Å; T42-L45 HydrophobicContact CG2-CD1 4.31Å; T42-L45 HydrophobicContact CG2-CG 4.16Å; T42-L45 PolarHBondContact O-N 2.93Å; T42-K46 PolarHBondContact O-N 3.27Å
43P95.1Very high95.9Very high117 Ų11759.6 Ų59.676%0.7634%0.339SS*.THydrogen-bonded Turntrans-54-39.2-171.2-30.835.9000114.8L45P43-L45 PolarHBondContact O-N 3.23Å
44S92.3Very high96Very high82 Ų8260 Ų6057%0.57334%0.341SS*.THydrogen-bonded Turntrans-68.9-15.917954.50000114.3T42T42-S44 VanDerWaalsContact C-N 3.28Å; T42-S44 WeakPolarHBondContact CG2-OG 3.4Å; T42-S44 PolarHBondContact O-N 3.42Å; T42-S44 VanDerWaalsContact O-N 3.14Å
45L93.6Very high96.1Very high3 Ų360.6 Ų60.62%0.01634%0.342CS..THydrogen-bonded Turntrans-110.2-13.9-172.6-57-174000113.5R19 E27 I29 T42 P43 D47 K48 F49R19-L45 VanDerWaalsContact NH2-CD2 3.31Å; E27-L45 HydrophobicContact CG-CD1 4.3Å; I29-L45 HydrophobicContact CB-CD1 4.46Å; I29-L45 HydrophobicContact CG1-CD1 4.02Å; T42-L45 HydrophobicContact CG2-CD1 4.31Å; T42-L45 HydrophobicContact CG2-CG 4.16Å; T42-L45 PolarHBondContact O-N 2.93Å; P43-L45 PolarHBondContact O-N 3.23Å; L45-D47 VanDerWaalsContact C-N 3.27Å; L45-D47 PolarHBondContact O-N 3.04Å; L45-K48 PolarHBondContact O-N 3.22Å; L45-F49 HydrophobicContact CB-CD2 3.92Å; L45-F49 HydrophobicContact CB-CE2 4.14Å; L45-F49 HydrophobicContact CD1-CE2 4.41Å; L45-F49 HydrophobicContact CD2-CE2 4.2Å; L45-F49 HydrophobicContact CG-CE2 4.48Å; L45-F49 PolarHBondContact O-N 3.48Å
46K92.2Very high96.1Very high128 Ų12860.1 Ų60.156%0.55735%0.352SS*.THydrogen-bonded Turntrans-55.8-36.4-176.2-173.1-179.7-177.4-177.60113.8Y41 T42 K48Y41-K46 HydrophobicContact CD2-CD 4.48Å; Y41-K46 HydrophobicContact CD2-CG 3.99Å; Y41-K46 HydrophobicContact CG-CB 4.17Å; Y41-K46 HydrophobicContact CG-CG 4Å; T42-K46 PolarHBondContact O-N 3.27Å; K46-K48 VanDerWaalsContact C-N 3.3Å; K46-K48 PolarHBondContact O-N 2.91Å
47D93.3Very high96.2Very high125 Ų12563.8 Ų63.867%0.66836%0.361SS*.THydrogen-bonded Turntrans-82-10.6-178-67.3-26.2000113.7L45L45-D47 VanDerWaalsContact C-N 3.27Å; L45-D47 PolarHBondContact O-N 3.04Å
48K95.6Very high96.2Very high24 Ų2462.9 Ų62.910%0.10435%0.35CS..THydrogen-bonded Turntrans-98.8-33.5-176.9-61.6-175.3175-167.70112.3L45 K46 S65 E70 D71L45-K48 PolarHBondContact O-N 3.22Å; K46-K48 VanDerWaalsContact C-N 3.3Å; K46-K48 PolarHBondContact O-N 2.91Å; K48-S65 PolarHBondContact O-N 2.99Å; K48-E70 IonicContact NZ-OE1 3.94Å; K48-E70 PolarHBondContact NZ-OE1 2.85Å; K48-D71 VanDerWaalsContact NZ-CG 3.27Å; K48-D71 IonicContact NZ-OD1 2.87Å; K48-D71 PolarHBondContact NZ-OD1 3.43Å; K48-D71 IonicContact NZ-OD2 3.71Å; K48-D71 PolarHBondContact NZ-OD2 2.76Å
49F96.6Very high96.3Very high0 Ų060.5 Ų60.50%034%0.336CS..EExtended strand (participates in β ladder)trans-124.3140.4-170.9-54.7-57000112.4I29 Y41 L45 L62 Q63 M64 V67 D71 Y75I29-F49 HydrophobicContact CG2-CB 4.09Å; I29-F49 HydrophobicContact CG2-CD2 3.66Å; I29-F49 HydrophobicContact CG2-CE2 4.48Å; I29-F49 HydrophobicContact CG2-CG 4.12Å; Y41-F49 WeakPolarHBondContact CE1-O 3.46Å; L45-F49 HydrophobicContact CB-CD2 3.92Å; L45-F49 HydrophobicContact CB-CE2 4.14Å; L45-F49 HydrophobicContact CD1-CE2 4.41Å; L45-F49 HydrophobicContact CD2-CE2 4.2Å; L45-F49 HydrophobicContact CG-CE2 4.48Å; L45-F49 PolarHBondContact O-N 3.48Å; F49-L62 HydrophobicContact CB-CD1 3.8Å; F49-L62 HydrophobicContact CB-CG 4.44Å; F49-L62 HydrophobicContact CD1-CD2 4.33Å; F49-L62 HydrophobicContact CD1-CG 4.38Å; F49-L62 HydrophobicContact CG-CD1 4.31Å; F49-Q63 CarbonylContact C-O 3.49Å; F49-Q63 WeakPolarHBondContact CA-O 3.23Å; F49-M64 HydrophobicContact CD1-CB 4.13Å; F49-M64 HydrophobicContact CD1-CE 4.36Å; F49-M64 HydrophobicContact CD1-CG 3.75Å; F49-M64 HydrophobicContact CE1-CB 4.17Å; F49-M64 HydrophobicContact CE1-CE 3.56Å; F49-M64 HydrophobicContact CE1-CG 3.86Å; F49-M64 HydrophobicContact CZ-CE 4.33Å; F49-V67 HydrophobicContact CE1-CG1 3.68Å; F49-V67 HydrophobicContact CZ-CG1 4.29Å; F49-D71 HydrophobicContact CZ-CB 4.49Å; F49-Y75 HydrophobicContact CE1-CE1 4.3Å; F49-Y75 HydrophobicContact CZ-CE1 4.18Å; F49-Y75 WeakPolarHBondContact CZ-OH 3.24Å
50I97Very high96.4Very high82 Ų8257.6 Ų57.642%0.42132%0.321SS..EExtended strand (participates in β ladder)trans-121.3120.3172.7-59.4166.8000107.4Q63I50-Q63 HydrophobicContact CB-CB 4.22Å; I50-Q63 PolarHBondContact N-O 3.11Å; I50-Q63 PolarHBondContact O-N 2.79Å
51I98.2Very high96.5Very high3 Ų356.7 Ų56.72%0.01531%0.311CS..EExtended strand (participates in β ladder)trans-91.8136175-58.1173.1000108.6G30 I32 I39 Y41 L60 Y61 L62G30-I51 VanDerWaalsContact C-CD1 3.41Å; I32-I51 HydrophobicContact CB-CG2 3.85Å; I32-I51 HydrophobicContact CG2-CG2 3.59Å; I39-I51 WeakPolarHBondContact CD1-O 2.94Å; I39-I51 HydrophobicContact CG2-CB 4.16Å; I39-I51 HydrophobicContact CG2-CD1 4.42Å; Y41-I51 HydrophobicContact CD1-CD1 4.39Å; Y41-I51 HydrophobicContact CE1-CB 4.49Å; Y41-I51 HydrophobicContact CE1-CD1 3.89Å; Y41-I51 HydrophobicContact CE1-CG1 3.85Å; Y41-I51 PolarHBondContact OH-N 3.03Å; I51-L60 HydrophobicContact CG2-CD1 3.93Å; I51-Y61 WeakPolarHBondContact CA-O 3.26Å; I51-L62 HydrophobicContact CG1-CD1 3.69Å
52S98.3Very high96.6Very high51 Ų5154.7 Ų54.736%0.35730%0.303SS..EExtended strand (participates in β ladder)trans-145.8166.717162.30000110.3Y61S52-Y61 PolarHBondContact N-O 2.91Å; S52-Y61 VanDerWaalsContact N-O 3.13Å; S52-Y61 PolarHBondContact O-N 3.14Å
53R98.3Very high96.7Very high26 Ų2658.7 Ų58.710%0.09832%0.32CS..EExtended strand (participates in β ladder)trans-143.1154.5-178.264.7-175.4-69.4158.81.8111.7F10 Y13 I32 N33 P34 S36 N55 T59 L60F10-R53 VanDerWaalsContact CD1-NH2 3.33Å; F10-R53 HydrophobicContact CE1-CB 4.27Å; F10-R53 VanDerWaalsContact CE1-NH2 3.27Å; F10-R53 HydrophobicContact CZ-CB 4.2Å; F10-R53 PolarHBondContact O-NH2 2.02Å; Y13-R53 PolarHBondContact O-NH1 3.12Å; Y13-R53 PolarHBondContact O-NH2 2.87Å; I32-R53 HydrophobicContact CD1-CB 4.46Å; I32-R53 HydrophobicContact CD1-CG 3.86Å; I32-R53 HydrophobicContact CG1-CG 4.35Å; I32-R53 HydrophobicContact CG2-CB 4.48Å; N33-R53 WeakPolarHBondContact O-CD 3.26Å; N33-R53 PolarHBondContact O-NH1 2.83Å; P34-R53 PolarHBondContact O-NE 3.15Å; S36-R53 WeakPolarHBondContact OG-CD 3.48Å; S36-R53 VanDerWaalsContact OG-CG 3.23Å; S36-R53 WeakPolarHBondContact OG-CG 3.39Å; R53-N55 PolarHBondContact NE-OD1 2.88Å; R53-N55 PolarHBondContact NH2-OD1 2.71Å; R53-T59 CarbonylContact C-O 3.59Å; R53-T59 WeakPolarHBondContact CA-O 3.46Å; R53-L60 HydrophobicContact CB-CD1 4.23Å
54D98.1Very high96.7Very high43 Ų4355.3 Ų55.323%0.2330%0.295CS..EExtended strand (participates in β ladder)trans-127.2108.2170.8-176.5-24.2000108.5A56 K57 N58 T59 Y61D54-A56 VanDerWaalsContact C-N 3.35Å; D54-A56 WeakPolarHBondContact OD1-CB 3Å; D54-A56 PolarHBondContact OD1-N 3.19Å; D54-K57 HydrophobicContact CB-CB 4.19Å; D54-K57 PolarHBondContact O-N 3.13Å; D54-K57 PolarHBondContact OD1-N 2.77Å; D54-K57 VanDerWaalsContact OD1-N 3.1Å; D54-K57 WeakPolarHBondContact OD2-CD 3Å; D54-K57 WeakPolarHBondContact OD2-CE 3.27Å; D54-K57 WeakPolarHBondContact OD2-CG 3.36Å; D54-K57 IonicContact OD2-NZ 3.74Å; D54-K57 PolarHBondContact OD2-NZ 2.63Å; D54-N58 PolarHBondContact O-N 2.8Å; D54-T59 PolarHBondContact N-O 2.57Å; D54-T59 PolarHBondContact O-N 2.9Å; D54-Y61 HydrophobicContact CB-CE2 3.87Å
55N97.4Very high96.6Very high57 Ų5754.8 Ų54.831%0.30529%0.291SS..THydrogen-bonded Turntrans-71.7-28.6-178.7-72.5-15000112.5F10 P34 R53 K57 N58F10-N55 WeakPolarHBondContact CE1-OD1 3.21Å; P34-N55 PolarHBondContact O-ND2 2.79Å; P34-N55 VanDerWaalsContact O-ND2 3.09Å; R53-N55 PolarHBondContact NE-OD1 2.88Å; R53-N55 PolarHBondContact NH2-OD1 2.71Å; N55-K57 VanDerWaalsContact C-N 3.26Å; N55-K57 PolarHBondContact O-N 2.81Å; N55-N58 PolarHBondContact O-N 2.95Å; N55-N58 PolarHBondContact O-OD1 2.94Å
56A96.6Very high96.5Very high98 Ų9861.3 Ų61.381%0.8132%0.319SS*.THydrogen-bonded Turntrans-70.6-28.217700000111.5D54D54-A56 VanDerWaalsContact C-N 3.35Å; D54-A56 WeakPolarHBondContact OD1-CB 3Å; D54-A56 PolarHBondContact OD1-N 3.19Å
57K97.6Very high96.6Very high132 Ų13257.5 Ų57.557%0.57431%0.307SS*.THydrogen-bonded Turntrans-99.11.7177.4-61.5-178.9-167.2162.80113.9D54 N55 T59D54-K57 HydrophobicContact CB-CB 4.19Å; D54-K57 PolarHBondContact O-N 3.13Å; D54-K57 PolarHBondContact OD1-N 2.77Å; D54-K57 VanDerWaalsContact OD1-N 3.1Å; D54-K57 WeakPolarHBondContact OD2-CD 3Å; D54-K57 WeakPolarHBondContact OD2-CE 3.27Å; D54-K57 WeakPolarHBondContact OD2-CG 3.36Å; D54-K57 IonicContact OD2-NZ 3.74Å; D54-K57 PolarHBondContact OD2-NZ 2.63Å; N55-K57 VanDerWaalsContact C-N 3.26Å; N55-K57 PolarHBondContact O-N 2.81Å; K57-T59 PolarHBondContact O-N 2.93Å; K57-T59 VanDerWaalsContact O-N 3.11Å; K57-T59 PolarHBondContact O-OG1 3.08Å
58N97.6Very high96.7Very high64 Ų6458.9 Ų58.934%0.34230%0.302SS..THydrogen-bonded Turntrans4739.2-171.6-61.7-37000112.7A5 F10 D54 N55A5-N58 PolarHBondContact N-O 2.95Å; F10-N58 HydrophobicContact CB-CB 3.9Å; F10-N58 WeakPolarHBondContact CB-OD1 3.3Å; F10-N58 HydrophobicContact CD1-CB 4.37Å; F10-N58 HydrophobicContact CG-CB 4.13Å; D54-N58 PolarHBondContact O-N 2.8Å; N55-N58 PolarHBondContact O-N 2.95Å; N55-N58 PolarHBondContact O-OD1 2.94Å
59T98.4Very high96.7Very high15 Ų1561.2 Ų61.29%0.09232%0.322CS..EExtended strand (participates in β ladder)trans-123.5129.9-169.3-59.50000111.6C3 R53 D54 K57 Y61C3-T59 WeakPolarHBondContact O-CA 3.27Å; R53-T59 CarbonylContact C-O 3.59Å; R53-T59 WeakPolarHBondContact CA-O 3.46Å; D54-T59 PolarHBondContact N-O 2.57Å; D54-T59 PolarHBondContact O-N 2.9Å; K57-T59 PolarHBondContact O-N 2.93Å; K57-T59 VanDerWaalsContact O-N 3.11Å; K57-T59 PolarHBondContact O-OG1 3.08Å; T59-Y61 HydrophobicContact CG2-CD1 4.18Å; T59-Y61 HydrophobicContact CG2-CD2 4.39Å; T59-Y61 HydrophobicContact CG2-CE1 3.54Å; T59-Y61 HydrophobicContact CG2-CE2 3.79Å; T59-Y61 WeakPolarHBondContact CG2-OH 3.15Å
60L98.6Very high96.5Very high0 Ų066.6 Ų66.60%035%0.347CS..EExtended strand (participates in β ladder)trans-95.6142.9170.7-173.871.5000110.1S2 C3 F10 M15 W17 I32 I51 R53 C77S2-L60 CarbonylContact C-O 3.57Å; S2-L60 VanDerWaalsContact CA-O 3.27Å; S2-L60 WeakPolarHBondContact CA-O 3.34Å; C3-L60 HydrophobicContact CB-CB 4.38Å; C3-L60 PolarHBondContact N-O 2.97Å; C3-L60 PolarHBondContact O-N 3.25Å; F10-L60 HydrophobicContact CE2-CB 4.28Å; F10-L60 HydrophobicContact CZ-CB 4.2Å; M15-L60 HydrophobicContact CB-CD1 3.76Å; M15-L60 HydrophobicContact CB-CD2 3.85Å; M15-L60 HydrophobicContact CB-CG 4.29Å; W17-L60 HydrophobicContact CD2-CD2 4.29Å; W17-L60 HydrophobicContact CG-CD2 4.22Å; W17-L60 HydrophobicContact CZ2-CD2 4.25Å; W17-L60 HydrophobicContact CZ2-CG 4.39Å; W17-L60 VanDerWaalsContact NE1-CG 3.33Å; I32-L60 HydrophobicContact CG2-CD1 3.45Å; I32-L60 VanDerWaalsContact CG2-CD1 3.45Å; I51-L60 HydrophobicContact CG2-CD1 3.93Å; R53-L60 HydrophobicContact CB-CD1 4.23Å; L60-C77 HydrophobicContact CD2-CB 4.06Å
61Y98.6Very high96.5Very high68 Ų6862.8 Ų62.827%0.26733%0.328SS..EExtended strand (participates in β ladder)trans-125.2147.2179.4-57.9-80.9000111.8L1 W17 I51 S52 D54 T59L1-Y61 CarbonylContact O-C 3.57Å; L1-Y61 VanDerWaalsContact O-CA 3.3Å; L1-Y61 WeakPolarHBondContact O-CA 3.29Å; W17-Y61 PolarHBondContact NE1-O 2.89Å; I51-Y61 WeakPolarHBondContact CA-O 3.26Å; S52-Y61 PolarHBondContact N-O 2.91Å; S52-Y61 VanDerWaalsContact N-O 3.13Å; S52-Y61 PolarHBondContact O-N 3.14Å; D54-Y61 HydrophobicContact CB-CE2 3.87Å; T59-Y61 HydrophobicContact CG2-CD1 4.18Å; T59-Y61 HydrophobicContact CG2-CD2 4.39Å; T59-Y61 HydrophobicContact CG2-CE1 3.54Å; T59-Y61 HydrophobicContact CG2-CE2 3.79Å; T59-Y61 WeakPolarHBondContact CG2-OH 3.15Å
62L98.5Very high96.4Very high1 Ų164.2 Ų64.21%0.00534%0.336CS..EExtended strand (participates in β ladder)trans-127.6106.3169.2-16970.2000108.4L1 W17 I29 F49 I51 M64 Y75L1-L62 HydrophobicContact CB-CB 4.19Å; L1-L62 HydrophobicContact CD1-CD2 4.27Å; L1-L62 PolarHBondContact N-O 3.29Å; L1-L62 PolarHBondContact O-N 3.29Å; W17-L62 HydrophobicContact CB-CD1 4.24Å; W17-L62 HydrophobicContact CB-CD2 4.46Å; W17-L62 HydrophobicContact CD2-CB 3.87Å; W17-L62 HydrophobicContact CD2-CD1 4.47Å; W17-L62 HydrophobicContact CD2-CD2 4.07Å; W17-L62 HydrophobicContact CD2-CG 4.38Å; W17-L62 HydrophobicContact CE3-CB 4.49Å; W17-L62 HydrophobicContact CE3-CD2 4.23Å; W17-L62 HydrophobicContact CG-CB 4.15Å; W17-L62 HydrophobicContact CG-CD1 3.91Å; W17-L62 HydrophobicContact CG-CD2 4.17Å; W17-L62 HydrophobicContact CG-CG 4.32Å; W17-L62 HydrophobicContact CZ2-CB 3.94Å; I29-L62 HydrophobicContact CD1-CD2 4.1Å; I29-L62 HydrophobicContact CG2-CD1 4.3Å; F49-L62 HydrophobicContact CB-CD1 3.8Å; F49-L62 HydrophobicContact CB-CG 4.44Å; F49-L62 HydrophobicContact CD1-CD2 4.33Å; F49-L62 HydrophobicContact CD1-CG 4.38Å; F49-L62 HydrophobicContact CG-CD1 4.31Å; I51-L62 HydrophobicContact CG1-CD1 3.69Å; L62-M64 HydrophobicContact CD2-CG 4.32Å; L62-M64 HydrophobicContact CG-CG 4.28Å; L62-Y75 HydrophobicContact CD2-CD1 3.74Å; L62-Y75 HydrophobicContact CD2-CE1 3.98Å
63Q98.1Very high96.4Very high113 Ų11362 Ų6253%0.52832%0.321SS..EExtended strand (participates in β ladder)trans-84.2133.3169.5179178.1-13.100109.1F49 I50F49-Q63 CarbonylContact C-O 3.49Å; F49-Q63 WeakPolarHBondContact CA-O 3.23Å; I50-Q63 HydrophobicContact CB-CB 4.22Å; I50-Q63 PolarHBondContact N-O 3.11Å; I50-Q63 PolarHBondContact O-N 2.79Å
64M95.7Very high96.4Very high47 Ų4763.9 Ų63.923%0.23233%0.333CS..EExtended strand (participates in β ladder)trans-119.8112.2-174.7-55.617386.300107.5L1 F49 L62 V67 Y75 V98L1-M64 HydrophobicContact CD1-SD 4.18Å; L1-M64 HydrophobicContact CG-SD 4.01Å; F49-M64 HydrophobicContact CD1-CB 4.13Å; F49-M64 HydrophobicContact CD1-CE 4.36Å; F49-M64 HydrophobicContact CD1-CG 3.75Å; F49-M64 HydrophobicContact CE1-CB 4.17Å; F49-M64 HydrophobicContact CE1-CE 3.56Å; F49-M64 HydrophobicContact CE1-CG 3.86Å; F49-M64 HydrophobicContact CZ-CE 4.33Å; L62-M64 HydrophobicContact CD2-CG 4.32Å; L62-M64 HydrophobicContact CG-CG 4.28Å; M64-V67 HydrophobicContact CB-CG1 3.78Å; M64-V67 HydrophobicContact CE-CG1 4.09Å; M64-Y75 HydrophobicContact CE-CD1 4.3Å; M64-Y75 HydrophobicContact CE-CD2 4.45Å; M64-Y75 HydrophobicContact CE-CE1 3.55Å; M64-Y75 HydrophobicContact CE-CE2 3.75Å; M64-Y75 WeakPolarHBondContact CE-OH 3.41Å; M64-V98 HydrophobicContact CE-CG1 4.11Å; M64-V98 HydrophobicContact SD-CG1 4.47Å
65S90.6Very high96.5Very high71 Ų7161.9 Ų61.950%0.49732%0.322SS..  trans-115.3-44.4-168.8-56.50000113.4K48K48-S65 PolarHBondContact O-N 2.99Å
66K90.8Very high96.5Very high139 Ų13960.9 Ų60.960%0.60431%0.314SS*.SBendtrans-113.541.1-175.7-59.8-177.3-173.4170.10111.9
67V94.3Very high96.6Very high48 Ų4856.8 Ų56.829%0.29128%0.28SS..  trans-73.1148.3-178.5-68.10000111.9F49 M64 D71 V100F49-V67 HydrophobicContact CE1-CG1 3.68Å; F49-V67 HydrophobicContact CZ-CG1 4.29Å; M64-V67 HydrophobicContact CB-CG1 3.78Å; M64-V67 HydrophobicContact CE-CG1 4.09Å; V67-D71 WeakPolarHBondContact CA-OD2 3.32Å; V67-D71 HydrophobicContact CB-CB 4.29Å; V67-D71 HydrophobicContact CG1-CB 4.35Å; V67-V100 HydrophobicContact CB-CG2 4.25Å; V67-V100 HydrophobicContact CG2-CG1 4.31Å; V67-V100 HydrophobicContact CG2-CG2 4.13Å
68R95.1Very high96.5Very high154 Ų15450.5 Ų50.558%0.58125%0.253SS*.  trans-128.1172.5178-62.6177.5-170.9-177.6-0.8109.3E70 D71 V100R68-E70 HydrophobicContact CB-CG 3.91Å; R68-E70 PolarHBondContact O-N 3.04Å; R68-E70 VanDerWaalsContact O-N 3.17Å; R68-D71 PolarHBondContact N-OD2 2.84Å; R68-D71 WeakPolarHBondContact O-CB 3.24Å; R68-D71 PolarHBondContact O-N 3.04Å; R68-V100 WeakPolarHBondContact O-CB 3.4Å; R68-V100 WeakPolarHBondContact O-CG1 3.3Å
69S95.5Very high96.4Very high74 Ų7448 Ų4852%0.51724%0.239SC..G310 helixtrans-55.6-34.5179.552.90000113.4D71 T72 V100S69-D71 PolarHBondContact O-N 3.07Å; S69-T72 WeakPolarHBondContact O-CB 3.33Å; S69-T72 PolarHBondContact O-N 3.04Å; S69-T72 VanDerWaalsContact O-N 3.1Å; S69-T72 PolarHBondContact O-OG1 3.17Å; S69-V100 WeakPolarHBondContact CA-O 3.23Å
70E93.8Very high95.9Very high113 Ų11347.4 Ų47.453%0.52824%0.235SC..G310 helixtrans-61.2-18.4173.568.5-165.1-160.100114.4K48 R68 T72K48-E70 IonicContact NZ-OE1 3.94Å; K48-E70 PolarHBondContact NZ-OE1 2.85Å; R68-E70 HydrophobicContact CB-CG 3.91Å; R68-E70 PolarHBondContact O-N 3.04Å; R68-E70 VanDerWaalsContact O-N 3.17Å; E70-T72 VanDerWaalsContact C-N 3.27Å
71D95.9Very high95.1Very high1 Ų149 Ų491%0.00524%0.242CC..G310 helixtrans-87.74.3177.4-57.7-56.8000112.2R19 K48 F49 V67 R68 S69 A73 Y75R19-D71 IonicContact CZ-OD1 2.87Å; R19-D71 IonicContact NH1-OD1 3.19Å; R19-D71 PolarHBondContact NH1-OD1 3.31Å; R19-D71 IonicContact NH2-OD1 2.74Å; K48-D71 VanDerWaalsContact NZ-CG 3.27Å; K48-D71 IonicContact NZ-OD1 2.87Å; K48-D71 PolarHBondContact NZ-OD1 3.43Å; K48-D71 IonicContact NZ-OD2 3.71Å; K48-D71 PolarHBondContact NZ-OD2 2.76Å; F49-D71 HydrophobicContact CZ-CB 4.49Å; V67-D71 WeakPolarHBondContact CA-OD2 3.32Å; V67-D71 HydrophobicContact CB-CB 4.29Å; V67-D71 HydrophobicContact CG1-CB 4.35Å; R68-D71 PolarHBondContact N-OD2 2.84Å; R68-D71 WeakPolarHBondContact O-CB 3.24Å; R68-D71 PolarHBondContact O-N 3.04Å; S69-D71 PolarHBondContact O-N 3.07Å; D71-A73 PolarHBondContact O-N 3.46Å; D71-Y75 PolarHBondContact O-OH 3.16Å
72T97.6Very high93.9Very high33 Ų3352 Ų5220%0.20225%0.254CS..  trans-61.6117.8170.6-66.90000110.5P22 S69 E70 V98 T99 V100P22-T72 VanDerWaalsContact CD-O 3.29Å; P22-T72 WeakPolarHBondContact CD-O 3.35Å; S69-T72 WeakPolarHBondContact O-CB 3.33Å; S69-T72 PolarHBondContact O-N 3.04Å; S69-T72 VanDerWaalsContact O-N 3.1Å; S69-T72 PolarHBondContact O-OG1 3.17Å; E70-T72 VanDerWaalsContact C-N 3.27Å; T72-V98 WeakPolarHBondContact CA-O 3.48Å; T72-T99 HydrophobicContact CG2-CG2 4.3Å; T72-V100 PolarHBondContact OG1-N 2.88Å; T72-V100 PolarHBondContact OG1-O 3.46Å
73A98.1Very high92.3Very high4 Ų459.3 Ų59.33%0.03328%0.283CS..EExtended strand (participates in β ladder)trans-163.9167-174.200000112.1R19 Q20 A21 D71 Y75 V98R19-A73 HydrophobicContact CB-CB 4Å; Q20-A73 WeakPolarHBondContact O-CA 3.19Å; Q20-A73 VanDerWaalsContact O-CB 3.31Å; Q20-A73 WeakPolarHBondContact O-CB 3.4Å; A21-A73 HydrophobicContact CB-CB 4.47Å; D71-A73 PolarHBondContact O-N 3.46Å; A73-Y75 HydrophobicContact CB-CD2 4.22Å; A73-Y75 HydrophobicContact CB-CE2 3.74Å; A73-Y75 WeakPolarHBondContact O-CD2 3.38Å; A73-V98 PolarHBondContact N-O 3.31Å; A73-V98 VanDerWaalsContact N-O 3.08Å; A73-V98 PolarHBondContact O-N 2.99Å
74L98.4Very high91.1Very high67 Ų6757.5 Ų57.535%0.35129%0.294SS..EExtended strand (participates in β ladder)trans-79.2133.7157-74166.5000109R19 Q20 Y76 T96R19-L74 CarbonylContact C-O 3.6Å; R19-L74 WeakPolarHBondContact CA-O 3.3Å; Q20-L74 HydrophobicContact CB-CB 4.5Å; Q20-L74 PolarHBondContact N-O 3.04Å; Q20-L74 PolarHBondContact O-N 3.15Å; L74-Y76 HydrophobicContact CB-CE2 3.66Å; L74-Y76 VanDerWaalsContact CD1-OH 3.27Å; L74-Y76 WeakPolarHBondContact CD1-OH 3.38Å; L74-T96 CarbonylContact C-O 3.48Å; L74-T96 WeakPolarHBondContact CA-O 3.25Å
75Y98.6Very high89.9Confident1 Ų163.4 Ų63.40%0.00433%0.327CS..EExtended strand (participates in β ladder)trans-115.4126.7179.7-74.4-100.5000110.2L1 V18 R19 I29 F49 L62 M64 D71 A73 G95 T96 V98L1-Y75 VanDerWaalsContact CD1-CB 3.42Å; L1-Y75 HydrophobicContact CD1-CD1 4.03Å; L1-Y75 HydrophobicContact CD1-CD2 4.35Å; L1-Y75 HydrophobicContact CD1-CG 3.7Å; V18-Y75 CarbonylContact O-C 3.45Å; V18-Y75 WeakPolarHBondContact O-CA 3.45Å; R19-Y75 HydrophobicContact CB-CD1 3.94Å; R19-Y75 HydrophobicContact CB-CE1 3.93Å; R19-Y75 HydrophobicContact CB-CG 4.3Å; I29-Y75 HydrophobicContact CD1-CD1 3.66Å; I29-Y75 HydrophobicContact CD1-CE1 3.62Å; F49-Y75 HydrophobicContact CE1-CE1 4.3Å; F49-Y75 HydrophobicContact CZ-CE1 4.18Å; F49-Y75 WeakPolarHBondContact CZ-OH 3.24Å; L62-Y75 HydrophobicContact CD2-CD1 3.74Å; L62-Y75 HydrophobicContact CD2-CE1 3.98Å; M64-Y75 HydrophobicContact CE-CD1 4.3Å; M64-Y75 HydrophobicContact CE-CD2 4.45Å; M64-Y75 HydrophobicContact CE-CE1 3.55Å; M64-Y75 HydrophobicContact CE-CE2 3.75Å; M64-Y75 WeakPolarHBondContact CE-OH 3.41Å; D71-Y75 PolarHBondContact O-OH 3.16Å; A73-Y75 HydrophobicContact CB-CD2 4.22Å; A73-Y75 HydrophobicContact CB-CE2 3.74Å; A73-Y75 WeakPolarHBondContact O-CD2 3.38Å; Y75-G95 CarbonylContact O-C 3.59Å; Y75-G95 WeakPolarHBondContact O-CA 3.12Å; Y75-T96 PolarHBondContact N-O 2.66Å; Y75-T96 PolarHBondContact O-N 2.84Å; Y75-V98 HydrophobicContact CD2-CB 3.82Å; Y75-V98 HydrophobicContact CD2-CG2 3.68Å; Y75-V98 HydrophobicContact CE2-CB 3.75Å; Y75-V98 HydrophobicContact CE2-CG2 4.06Å; Y75-V98 HydrophobicContact CG-CG2 4.44Å
76Y98.4Very high88.5Confident35 Ų3569 Ų6914%0.13734%0.338CS..EExtended strand (participates in β ladder)trans-119.4138.8-177.6-51.9-90.6000109.6W17 V18 Q20 L26 L74 W92W17-Y76 CarbonylContact C-O 3.39Å; W17-Y76 WeakPolarHBondContact CA-O 3.38Å; W17-Y76 VanDerWaalsContact CE3-O 3.25Å; V18-Y76 PolarHBondContact N-O 3.23Å; V18-Y76 PolarHBondContact O-N 3.26Å; Q20-Y76 HydrophobicContact CB-CE2 3.98Å; Q20-Y76 PolarHBondContact OE1-OH 3.4Å; L26-Y76 HydrophobicContact CD2-CD2 4.16Å; L26-Y76 HydrophobicContact CD2-CE2 4.03Å; L74-Y76 HydrophobicContact CB-CE2 3.66Å; L74-Y76 VanDerWaalsContact CD1-OH 3.27Å; L74-Y76 WeakPolarHBondContact CD1-OH 3.38Å; Y76-W92 HydrophobicContact CG-CE3 4.25Å; Y76-W92 HydrophobicContact CG-CZ3 4.34Å
77C97.6Very high87.4Confident12 Ų1267.4 Ų67.48%0.08133%0.329CS..EExtended strand (participates in β ladder)trans-88.7145.3158.454.20000108.9C3 S16 W17 L60 G93C3-C77 HydrophobicContact CB-CB 3.39Å; C3-C77 WeakPolarHBondContact CB-SG 3.47Å; C3-C77 WeakPolarHBondContact SG-CB 3.35Å; C3-C77 CovalentContact SG-SG 2.02Å; C3-C77 PolarHBondContact SG-SG 3.08Å; S16-C77 CarbonylContact O-C 3.57Å; S16-C77 WeakPolarHBondContact O-CA 3.36Å; W17-C77 HydrophobicContact CE3-CB 4.4Å; W17-C77 HydrophobicContact CH2-CB 4.29Å; W17-C77 HydrophobicContact CZ2-CB 4.47Å; W17-C77 HydrophobicContact CZ3-CB 4.26Å; L60-C77 HydrophobicContact CD2-CB 4.06Å; C77-G93 PolarHBondContact O-N 3.17Å
78A96.9Very high86.8Confident1 Ų167.6 Ų67.61%0.00834%0.336CS..EExtended strand (participates in β ladder)trans-142149.3177.800000111.2S16 M89 Y91 W92S16-A78 PolarHBondContact N-O 3.1Å; S16-A78 PolarHBondContact O-N 3.06Å; A78-M89 HydrophobicContact CB-CB 4.27Å; A78-M89 HydrophobicContact CB-CG 4.18Å; A78-M89 HydrophobicContact CB-SD 3.75Å; A78-Y91 CarbonylContact C-O 3.58Å; A78-Y91 WeakPolarHBondContact CA-O 3.43Å; A78-W92 HydrophobicContact CB-CD2 3.97Å; A78-W92 HydrophobicContact CB-CE3 4.05Å; A78-W92 HydrophobicContact CB-CG 4.47Å; A78-W92 HydrophobicContact CB-CH2 4.46Å; A78-W92 HydrophobicContact CB-CZ2 4.41Å; A78-W92 HydrophobicContact CB-CZ3 4.29Å
79R94.8Very high86.4Confident12 Ų1262.5 Ų62.55%0.04532%0.319CS..EExtended strand (participates in β ladder)trans-93.2120.6169.7-172.1-179.183.5166.919.8108.6F8 Y13 M15 E81 M89 D90 Y91F8-R79 HydrophobicContact CE2-CG 4.36Å; F8-R79 HydrophobicContact CZ-CB 4.44Å; F8-R79 HydrophobicContact CZ-CG 4.48Å; Y13-R79 HydrophobicContact CD1-CG 4.28Å; Y13-R79 HydrophobicContact CG-CG 4.22Å; M15-R79 HydrophobicContact CE-CB 4.48Å; M15-R79 HydrophobicContact SD-CB 4.12Å; M15-R79 HydrophobicContact SD-CG 4.18Å; R79-E81 IonicContact NH2-OE1 3.46Å; R79-M89 VanDerWaalsContact O-CA 3.3Å; R79-M89 WeakPolarHBondContact O-CA 3.36Å; R79-D90 IonicContact CZ-OD1 2.98Å; R79-D90 IonicContact CZ-OD2 3.3Å; R79-D90 IonicContact NE-OD1 3.74Å; R79-D90 PolarHBondContact NE-OD1 2.97Å; R79-D90 IonicContact NE-OD2 3.73Å; R79-D90 PolarHBondContact NE-OD2 3.17Å; R79-D90 IonicContact NH2-OD1 3.6Å; R79-D90 IonicContact NH2-OD2 3.21Å; R79-D90 PolarHBondContact NH2-OD2 2.97Å; R79-D90 PolarHBondContact O-N 3.09Å; R79-D90 VanDerWaalsContact O-OD1 3.11Å; R79-Y91 HydrophobicContact CB-CD2 4.48Å; R79-Y91 PolarHBondContact N-O 3.1Å
80P88.4Confident86Confident2 Ų261.6 Ų61.61%0.01331%0.309CS..EExtended strand (participates in β ladder)trans-76.4139.816432-30.8000110.3G14 E31 Y82 Y87G14-P80 VanDerWaalsContact O-CD 3.23Å; G14-P80 WeakPolarHBondContact O-CD 3.23Å; E31-P80 HydrophobicContact CG-CG 4.19Å; E31-P80 WeakPolarHBondContact OE1-CG 3.43Å; P80-Y82 HydrophobicContact CB-CE2 4.33Å; P80-Y82 HydrophobicContact CG-CE2 4.45Å; P80-Y87 HydrophobicContact CB-CE1 3.75Å; P80-Y87 HydrophobicContact CB-CE2 4.38Å; P80-Y87 WeakPolarHBondContact CB-OH 3.14Å
81E81Confident85.9Confident33 Ų3361.5 Ų61.515%0.15430%0.304CS..EExtended strand (participates in β ladder)trans-121.8129.6171.9-167.2169.6-149.400109.4R79 Y83 A88 D90R79-E81 IonicContact NH2-OE1 3.46Å; E81-Y83 VanDerWaalsContact CD-CZ 3.48Å; E81-Y83 HydrophobicContact CG-CD2 3.85Å; E81-Y83 HydrophobicContact CG-CE2 3.47Å; E81-Y83 VanDerWaalsContact CG-CE2 3.47Å; E81-Y83 VanDerWaalsContact OE1-CE2 3.26Å; E81-Y83 WeakPolarHBondContact OE1-CE2 3.46Å; E81-Y83 PolarHBondContact OE1-OH 3.39Å; E81-Y83 WeakPolarHBondContact OE2-CE2 3.26Å; E81-A88 PolarHBondContact N-O 2.8Å; E81-A88 PolarHBondContact O-N 3.22Å; E81-D90 HydrophobicContact CB-CB 4.35Å; E81-D90 VanDerWaalsContact OE2-CG 3.25Å
82Y72.9Confident85.9Confident132 Ų13266.4 Ų66.452%0.51832%0.323SS..EExtended strand (participates in β ladder)trans-105.5107.5-178.5-64-92.9000109.2E31 P80 Y87E31-Y82 PolarHBondContact OE1-OH 2.61Å; E31-Y82 VanDerWaalsContact OE1-OH 3.14Å; E31-Y82 PolarHBondContact OE2-OH 3.14Å; E31-Y82 VanDerWaalsContact OE2-OH 3.08Å; P80-Y82 HydrophobicContact CB-CE2 4.33Å; P80-Y82 HydrophobicContact CG-CE2 4.45Å; Y82-Y87 AromaticContact CD1-CD2 3.74Å; Y82-Y87 HydrophobicContact CD1-CD2 3.74Å; Y82-Y87 HydrophobicContact CD1-CE2 4.03Å; Y82-Y87 AromaticContact CE1-CD2 3.25Å; Y82-Y87 HydrophobicContact CE1-CD2 3.25Å; Y82-Y87 AromaticContact CE1-CE2 3.14Å; Y82-Y87 HydrophobicContact CE1-CE2 3.14Å; Y82-Y87 HydrophobicContact CE1-CG 4.49Å; Y82-Y87 HydrophobicContact CE2-CE2 4.2Å; Y82-Y87 AromaticContact CZ-CD2 3.88Å; Y82-Y87 AromaticContact CZ-CE2 3.26Å; Y82-Y87 VanDerWaalsContact OH-CE2 3.26Å; Y82-Y87 WeakPolarHBondContact OH-CE2 3.49Å
83Y66.9Low85.8Confident154 Ų15466 Ų6660%0.60433%0.326SS*.EExtended strand (participates in β ladder)trans-110.491.9170.9-77.2-70.9000109.9E81 N85 Y86E81-Y83 VanDerWaalsContact CD-CZ 3.48Å; E81-Y83 HydrophobicContact CG-CD2 3.85Å; E81-Y83 HydrophobicContact CG-CE2 3.47Å; E81-Y83 VanDerWaalsContact CG-CE2 3.47Å; E81-Y83 VanDerWaalsContact OE1-CE2 3.26Å; E81-Y83 WeakPolarHBondContact OE1-CE2 3.46Å; E81-Y83 PolarHBondContact OE1-OH 3.39Å; E81-Y83 WeakPolarHBondContact OE2-CE2 3.26Å; Y83-N85 PolarHBondContact O-N 3.44Å; Y83-N85 VanDerWaalsContact O-N 3.15Å; Y83-Y86 PolarHBondContact N-O 3.46Å; Y83-Y86 VanDerWaalsContact N-O 3.12Å; Y83-Y86 PolarHBondContact O-N 2.92Å
84G72.1Confident85.7Confident75 Ų7575 Ų7577%0.77337%0.367SS*.THydrogen-bonded Turntrans61.7-115.8-175.300000111.1
85N69.6Low85.7Confident171 Ų17173.2 Ų73.291%0.91437%0.365SS*.THydrogen-bonded Turntrans-910.6177.8-65.8-30.7000113.8Y83Y83-N85 PolarHBondContact O-N 3.44Å; Y83-N85 VanDerWaalsContact O-N 3.15Å
86Y61.1Low85.6Confident187 Ų18776.1 Ų76.173%0.73338%0.383SS*.EExtended strand (participates in β ladder)trans-95.1129.8-178.8-66-79.9000111.1Y83Y83-Y86 PolarHBondContact N-O 3.46Å; Y83-Y86 VanDerWaalsContact N-O 3.12Å; Y83-Y86 PolarHBondContact O-N 2.92Å
87Y69.1Low85.6Confident107 Ų10778.2 Ų78.242%0.4240%0.402SS..EExtended strand (participates in β ladder)trans-110.9111.8175.6-161.7-73.2000108.4E31 P80 Y82E31-Y87 PolarHBondContact OE2-OH 2.64Å; P80-Y87 HydrophobicContact CB-CE1 3.75Å; P80-Y87 HydrophobicContact CB-CE2 4.38Å; P80-Y87 WeakPolarHBondContact CB-OH 3.14Å; Y82-Y87 AromaticContact CD1-CD2 3.74Å; Y82-Y87 HydrophobicContact CD1-CD2 3.74Å; Y82-Y87 HydrophobicContact CD1-CE2 4.03Å; Y82-Y87 AromaticContact CE1-CD2 3.25Å; Y82-Y87 HydrophobicContact CE1-CD2 3.25Å; Y82-Y87 AromaticContact CE1-CE2 3.14Å; Y82-Y87 HydrophobicContact CE1-CE2 3.14Å; Y82-Y87 HydrophobicContact CE1-CG 4.49Å; Y82-Y87 HydrophobicContact CE2-CE2 4.2Å; Y82-Y87 AromaticContact CZ-CD2 3.88Å; Y82-Y87 AromaticContact CZ-CE2 3.26Å; Y82-Y87 VanDerWaalsContact OH-CE2 3.26Å; Y82-Y87 WeakPolarHBondContact OH-CE2 3.49Å
88A80.8Confident85.6Confident52 Ų5279 Ų7943%0.4341%0.407SS..EExtended strand (participates in β ladder)trans-128.3150.117600000110.2E81E81-A88 PolarHBondContact N-O 2.8Å; E81-A88 PolarHBondContact O-N 3.22Å
89M86.3Confident85.6Confident46 Ų4684 Ų8423%0.22744%0.438CS..EExtended strand (participates in β ladder)trans-101107.2168.7-70.7176.9177.600108.3V18 A78 R79 W92V18-M89 HydrophobicContact CG2-CE 3.83Å; V18-M89 HydrophobicContact CG2-SD 3.86Å; A78-M89 HydrophobicContact CB-CB 4.27Å; A78-M89 HydrophobicContact CB-CG 4.18Å; A78-M89 HydrophobicContact CB-SD 3.75Å; R79-M89 VanDerWaalsContact O-CA 3.3Å; R79-M89 WeakPolarHBondContact O-CA 3.36Å; M89-W92 HydrophobicContact CB-CZ2 3.62Å; M89-W92 HydrophobicContact CG-CZ2 4.13Å; M89-W92 PolarHBondContact O-NE1 2.78Å; M89-W92 HydrophobicContact SD-CH2 3.59Å; M89-W92 VanDerWaalsContact SD-CH2 3.59Å; M89-W92 HydrophobicContact SD-CZ2 3.35Å; M89-W92 WeakPolarHBondContact SD-CZ2 3.16Å
90D86.9Confident85.7Confident56 Ų5684.9 Ų84.930%0.29944%0.444SS..EExtended strand (participates in β ladder)trans-99.9-23-168.669.6-36.8000112.9R79 E81R79-D90 IonicContact CZ-OD1 2.98Å; R79-D90 IonicContact CZ-OD2 3.3Å; R79-D90 IonicContact NE-OD1 3.74Å; R79-D90 PolarHBondContact NE-OD1 2.97Å; R79-D90 IonicContact NE-OD2 3.73Å; R79-D90 PolarHBondContact NE-OD2 3.17Å; R79-D90 IonicContact NH2-OD1 3.6Å; R79-D90 IonicContact NH2-OD2 3.21Å; R79-D90 PolarHBondContact NH2-OD2 2.97Å; R79-D90 PolarHBondContact O-N 3.09Å; R79-D90 VanDerWaalsContact O-OD1 3.11Å; E81-D90 HydrophobicContact CB-CB 4.35Å; E81-D90 VanDerWaalsContact OE2-CG 3.25Å
91Y91.8Very high85.8Confident110 Ų11089.8 Ų89.843%0.43148%0.478SS..EExtended strand (participates in β ladder)trans-118.7135.3169.2-68.8-102.5000111.7F8 A78 R79F8-Y91 HydrophobicContact CD1-CD1 4.47Å; F8-Y91 HydrophobicContact CE1-CG 4.5Å; A78-Y91 CarbonylContact C-O 3.58Å; A78-Y91 WeakPolarHBondContact CA-O 3.43Å; R79-Y91 HydrophobicContact CB-CD2 4.48Å; R79-Y91 PolarHBondContact N-O 3.1Å
92W95.9Very high85.8Confident104 Ų10496.7 Ų96.739%0.39453%0.53SS..EExtended strand (participates in β ladder)trans-129.2137.4178.3-70.377.9000111.1V18 L26 Y76 A78 M89V18-W92 HydrophobicContact CB-CH2 4.14Å; V18-W92 HydrophobicContact CB-CZ3 3.86Å; V18-W92 HydrophobicContact CG1-CH2 3.99Å; V18-W92 HydrophobicContact CG1-CZ3 3.97Å; V18-W92 HydrophobicContact CG2-CH2 3.87Å; V18-W92 HydrophobicContact CG2-CZ3 3.96Å; L26-W92 HydrophobicContact CD1-CH2 3.88Å; L26-W92 HydrophobicContact CD1-CZ2 4.49Å; L26-W92 HydrophobicContact CD1-CZ3 4.34Å; L26-W92 HydrophobicContact CD2-CH2 4.45Å; L26-W92 HydrophobicContact CD2-CZ3 4.23Å; Y76-W92 HydrophobicContact CG-CE3 4.25Å; Y76-W92 HydrophobicContact CG-CZ3 4.34Å; A78-W92 HydrophobicContact CB-CD2 3.97Å; A78-W92 HydrophobicContact CB-CE3 4.05Å; A78-W92 HydrophobicContact CB-CG 4.47Å; A78-W92 HydrophobicContact CB-CH2 4.46Å; A78-W92 HydrophobicContact CB-CZ2 4.41Å; A78-W92 HydrophobicContact CB-CZ3 4.29Å; M89-W92 HydrophobicContact CB-CZ2 3.62Å; M89-W92 HydrophobicContact CG-CZ2 4.13Å; M89-W92 PolarHBondContact O-NE1 2.78Å; M89-W92 HydrophobicContact SD-CH2 3.59Å; M89-W92 VanDerWaalsContact SD-CH2 3.59Å; M89-W92 HydrophobicContact SD-CZ2 3.35Å; M89-W92 WeakPolarHBondContact SD-CZ2 3.16Å
93G96.4Very high86.5Confident26 Ų2694.9 Ų94.927%0.26853%0.531SS..  trans-70.1159.8163.200000111.1C77 G95C77-G93 PolarHBondContact O-N 3.17Å; G93-G95 PolarHBondContact O-N 3.07Å; G93-G95 VanDerWaalsContact O-N 3.11Å
94Q96.2Very high87.5Confident191 Ų19191.8 Ų91.889%0.89353%0.527SS*.  trans-64.3-15.9178.8-64.1-64.8-43.200113.6
95G97Very high88.4Confident31 Ų3192.7 Ų92.732%0.3251%0.513SS..  trans87.7157.1-177.200000113.1Y75 G93Y75-G95 CarbonylContact O-C 3.59Å; Y75-G95 WeakPolarHBondContact O-CA 3.12Å; G93-G95 PolarHBondContact O-N 3.07Å; G93-G95 VanDerWaalsContact O-N 3.11Å
96T98.1Very high89.5Confident62 Ų6288.1 Ų88.138%0.3849%0.49SS..EExtended strand (participates in β ladder)trans-134133.8173.4-174.20000109.9L1 L74 Y75L1-T96 HydrophobicContact CD1-CG2 3.73Å; L1-T96 HydrophobicContact CD2-CG2 3.86Å; L1-T96 HydrophobicContact CG-CG2 4.34Å; L74-T96 CarbonylContact C-O 3.48Å; L74-T96 WeakPolarHBondContact CA-O 3.25Å; Y75-T96 PolarHBondContact N-O 2.66Å; Y75-T96 PolarHBondContact O-N 2.84Å
97S97.9Very high91.2Very high78 Ų7881.9 Ų81.955%0.54548%0.475SS..EExtended strand (participates in β ladder)trans-76.4130175-172.60000109.6
98V97.9Very high92.7Very high29 Ų2980.3 Ų80.318%0.17648%0.478CS..EExtended strand (participates in β ladder)trans-121.1120.4168.7-178.70000107.5L1 M64 T72 A73 Y75 V100L1-V98 HydrophobicContact CD1-CG2 4.06Å; L1-V98 HydrophobicContact CD2-CG2 3.92Å; L1-V98 HydrophobicContact CG-CG2 4.48Å; M64-V98 HydrophobicContact CE-CG1 4.11Å; M64-V98 HydrophobicContact SD-CG1 4.47Å; T72-V98 WeakPolarHBondContact CA-O 3.48Å; A73-V98 PolarHBondContact N-O 3.31Å; A73-V98 VanDerWaalsContact N-O 3.08Å; A73-V98 PolarHBondContact O-N 2.99Å; Y75-V98 HydrophobicContact CD2-CB 3.82Å; Y75-V98 HydrophobicContact CD2-CG2 3.68Å; Y75-V98 HydrophobicContact CE2-CB 3.75Å; Y75-V98 HydrophobicContact CE2-CG2 4.06Å; Y75-V98 HydrophobicContact CG-CG2 4.44Å; V98-V100 HydrophobicContact CG1-CG2 4.27Å
99T97.5Very high93.6Very high107 Ų10782.3 Ų82.366%0.65648%0.482SS*.  trans-108.2126.7175.9-55.70000108.8T72T72-T99 HydrophobicContact CG2-CG2 4.3Å
100V95.5Very high94.1Very high30 Ų3085.1 Ų85.118%0.18250%0.501CS..  trans-116.2118.7176-174.70000107.4V67 R68 S69 T72 V98V67-V100 HydrophobicContact CB-CG2 4.25Å; V67-V100 HydrophobicContact CG2-CG1 4.31Å; V67-V100 HydrophobicContact CG2-CG2 4.13Å; R68-V100 WeakPolarHBondContact O-CB 3.4Å; R68-V100 WeakPolarHBondContact O-CG1 3.3Å; S69-V100 WeakPolarHBondContact CA-O 3.23Å; T72-V100 PolarHBondContact OG1-N 2.88Å; T72-V100 PolarHBondContact OG1-O 3.46Å; V98-V100 HydrophobicContact CG1-CG2 4.27Å
101S91.5Very high94.7Very high104 Ų10487.5 Ų87.573%0.72752%0.518SS*.  trans-110.4153.7174.3570000110.3
102S81Confident95Very high178 Ų17885.5 Ų85.5100%1.24553%0.526SS*.  trans-72.90171.857.10000112.5

Retrieved 102 of 102 residues in 57.3 ms (Link to these results)

U.S. Privacy Notice - Disclaimer / Registrations / Copyright Statement - Linking Policy - Notice of Privacy Practices (HIPAA) - Notice of Non‑Discrimination
© Copyright 2026 St. Jude Children's Research Hospital, a not-for-profit, section 501(c)(3).