X5J5L7_MOUSE Loading...

IgM heavy chain VDJ region

AlphaFold DB , UniProt , Accession X5J5L7, Species MOUSE (Mus musculus, Mouse), Gene Ighv4-2, Length 98 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
1L94Very high95.8Very high76 Ų7655.9 Ų55.940%0.39839%0.392SS..  0168.20-67.7135.6000109.1W17 P62 M64 Y75 T92 V94L1-W17 HydrophobicContact CB-CH2 4.33Å; L1-P62 HydrophobicContact CB-CG 3.83Å; L1-P62 HydrophobicContact CD1-CG 4.08Å; L1-P62 WeakPolarHBondContact O-CD 3.36Å; L1-M64 HydrophobicContact CD1-CE 3.16Å; L1-M64 HydrophobicContact CD1-SD 3.9Å; L1-Y75 HydrophobicContact CD1-CG 4.46Å; L1-T92 HydrophobicContact CD2-CG2 3.35Å; L1-V94 HydrophobicContact CD1-CG2 3.83Å; L1-V94 HydrophobicContact CD2-CG2 4.16Å; L1-V94 HydrophobicContact CG-CG2 4.47Å
2S97.1Very high95.8Very high77 Ų7766.6 Ų66.654%0.53842%0.417SS..  trans-140.1155.2169.456.30000109.6L60S2-L60 CarbonylContact C-O 3.45Å; S2-L60 WeakPolarHBondContact CA-O 3.33Å
3C97.9Very high95.9Very high17 Ų1767.3 Ų67.312%0.11541%0.408CS..EExtended strand (participates in β ladder)trans-134.4106.4172.1166.20000108.7W17 T59 L60 C77C3-W17 HydrophobicContact CB-CH2 3.87Å; C3-W17 HydrophobicContact CB-CZ2 3.81Å; C3-T59 CarbonylContact O-C 3.57Å; C3-T59 VanDerWaalsContact O-CA 3.31Å; C3-T59 WeakPolarHBondContact O-CA 3.48Å; C3-L60 HydrophobicContact CB-CB 4.36Å; C3-L60 PolarHBondContact N-O 3.27Å; C3-L60 PolarHBondContact O-N 3.31Å; C3-C77 HydrophobicContact CB-CB 3.38Å; C3-C77 WeakPolarHBondContact CB-SG 3.23Å; C3-C77 WeakPolarHBondContact SG-CB 3.33Å; C3-C77 CovalentContact SG-SG 2.01Å; C3-C77 PolarHBondContact SG-SG 3.26Å
4A97.8Very high96Very high76 Ų7668.1 Ų68.163%0.62840%0.4SS*.EExtended strand (participates in β ladder)trans-82.2123.2172.800000109.4
5A96.4Very high96.1Very high17 Ų1763.8 Ų63.814%0.1437%0.374CS..  trans-87.3145.6176.200000111F8 F10 N58A5-F8 HydrophobicContact CB-CE1 3.93Å; A5-F8 HydrophobicContact CB-CE2 4.2Å; A5-F8 HydrophobicContact CB-CZ 3.56Å; A5-F10 HydrophobicContact CB-CB 4.17Å; A5-F10 HydrophobicContact CB-CD2 3.48Å; A5-F10 VanDerWaalsContact CB-CD2 3.48Å; A5-F10 HydrophobicContact CB-CE2 4.22Å; A5-F10 HydrophobicContact CB-CG 4.18Å; A5-N58 PolarHBondContact N-O 2.97Å
6S95.2Very high96.2Very high103 Ų10359.8 Ų59.872%0.7235%0.351SS*.  trans-144.6156.9173.161.40000109.9F8S6-F8 VanDerWaalsContact C-N 3.34Å; S6-F8 WeakPolarHBondContact O-CD1 3.36Å; S6-F8 PolarHBondContact O-N 3.24Å
7G93.9Very high96.3Very high81 Ų8156.6 Ų56.684%0.83533%0.332SS*.SBendtrans81.83.217800000115.7
8F93.3Very high96.4Very high41 Ų4153.7 Ų53.718%0.1832%0.315CS..SBendtrans-153.5163.7171.962.8-86000111.4A5 S6 F10 Y13 M15 R79A5-F8 HydrophobicContact CB-CE1 3.93Å; A5-F8 HydrophobicContact CB-CE2 4.2Å; A5-F8 HydrophobicContact CB-CZ 3.56Å; S6-F8 VanDerWaalsContact C-N 3.34Å; S6-F8 WeakPolarHBondContact O-CD1 3.36Å; S6-F8 PolarHBondContact O-N 3.24Å; F8-F10 HydrophobicContact CE2-CB 4.3Å; F8-F10 HydrophobicContact CE2-CD2 4.34Å; F8-F10 PolarHBondContact O-N 2.97Å; F8-Y13 AromaticContact CD2-CD2 3.74Å; F8-Y13 HydrophobicContact CD2-CD2 3.74Å; F8-Y13 HydrophobicContact CD2-CE2 4.15Å; F8-Y13 HydrophobicContact CE2-CD2 4.28Å; F8-M15 HydrophobicContact CE2-SD 4.01Å; F8-M15 HydrophobicContact CZ-CE 4.19Å; F8-M15 HydrophobicContact CZ-SD 4.11Å; F8-R79 HydrophobicContact CE2-CB 4.47Å; F8-R79 HydrophobicContact CE2-CG 4.04Å; F8-R79 HydrophobicContact CZ-CB 4.21Å; F8-R79 HydrophobicContact CZ-CG 4.28Å
9D95.3Very high96.5Very high81 Ų8151.9 Ų51.943%0.43330%0.302SS..  trans-75.989.6174.2-177-4000110.5S11 R12 Y13D9-S11 PolarHBondContact O-N 2.95Å; D9-S11 VanDerWaalsContact O-N 3.09Å; D9-S11 WeakPolarHBondContact OD1-CB 3.35Å; D9-S11 PolarHBondContact OD1-N 3.18Å; D9-S11 PolarHBondContact OD1-OG 3.34Å; D9-R12 HydrophobicContact CB-CG 4.34Å; D9-R12 PolarHBondContact O-N 3.07Å; D9-R12 VanDerWaalsContact O-N 3.07Å; D9-R12 WeakPolarHBondContact OD2-CD 3.37Å; D9-R12 VanDerWaalsContact OD2-CG 3.23Å; D9-R12 WeakPolarHBondContact OD2-CG 3.34Å; D9-Y13 WeakPolarHBondContact O-CD2 3.25Å
10F96.8Very high96.6Very high0 Ų052.7 Ų52.70%030%0.302CS..G310 helixtrans-50.2-36-178.8176.8-97.8000113A5 F8 R12 Y13 M15 R53 N55 N58 L60A5-F10 HydrophobicContact CB-CB 4.17Å; A5-F10 HydrophobicContact CB-CD2 3.48Å; A5-F10 VanDerWaalsContact CB-CD2 3.48Å; A5-F10 HydrophobicContact CB-CE2 4.22Å; A5-F10 HydrophobicContact CB-CG 4.18Å; F8-F10 HydrophobicContact CE2-CB 4.3Å; F8-F10 HydrophobicContact CE2-CD2 4.34Å; F8-F10 PolarHBondContact O-N 2.97Å; F10-R12 PolarHBondContact O-N 3.35Å; F10-R12 VanDerWaalsContact O-N 3.13Å; F10-Y13 PolarHBondContact O-N 2.99Å; F10-M15 HydrophobicContact CD2-CE 4.24Å; F10-M15 HydrophobicContact CD2-CG 3.97Å; F10-M15 HydrophobicContact CD2-SD 3.97Å; F10-M15 HydrophobicContact CE2-CB 4.43Å; F10-M15 HydrophobicContact CE2-CE 3.98Å; F10-M15 HydrophobicContact CE2-CG 3.51Å; F10-M15 HydrophobicContact CE2-SD 3.98Å; F10-M15 HydrophobicContact CZ-CG 4.08Å; F10-R53 VanDerWaalsContact CD1-NH2 3.32Å; F10-R53 HydrophobicContact CE1-CB 4.13Å; F10-R53 VanDerWaalsContact CE1-NH2 3.3Å; F10-R53 HydrophobicContact CZ-CB 4.07Å; F10-R53 PolarHBondContact O-NH2 3.42Å; F10-N55 WeakPolarHBondContact CD1-OD1 3.33Å; F10-N55 WeakPolarHBondContact CE1-OD1 3.35Å; F10-N58 HydrophobicContact CB-CB 3.88Å; F10-N58 WeakPolarHBondContact CB-OD1 3.44Å; F10-N58 HydrophobicContact CD1-CB 4.4Å; F10-N58 HydrophobicContact CG-CB 4.15Å; F10-L60 HydrophobicContact CE2-CB 4.2Å; F10-L60 HydrophobicContact CZ-CB 4.12Å
11S96.2Very high96.6Very high46 Ų4651.2 Ų51.232%0.32230%0.297SS..G310 helixtrans-64.9-17.4-176.477.10000113.8D9 P34D9-S11 PolarHBondContact O-N 2.95Å; D9-S11 VanDerWaalsContact O-N 3.09Å; D9-S11 WeakPolarHBondContact OD1-CB 3.35Å; D9-S11 PolarHBondContact OD1-N 3.18Å; D9-S11 PolarHBondContact OD1-OG 3.34Å; S11-P34 VanDerWaalsContact O-CB 3.26Å; S11-P34 WeakPolarHBondContact O-CB 3.3Å
12R95.8Very high96.7Very high184 Ų18452.7 Ų52.769%0.69431%0.311SS*.G310 helixtrans-96.8-9.4-176.5-66.1-173.570.6173.83.2114.8D9 F10D9-R12 HydrophobicContact CB-CG 4.34Å; D9-R12 PolarHBondContact O-N 3.07Å; D9-R12 VanDerWaalsContact O-N 3.07Å; D9-R12 WeakPolarHBondContact OD2-CD 3.37Å; D9-R12 VanDerWaalsContact OD2-CG 3.23Å; D9-R12 WeakPolarHBondContact OD2-CG 3.34Å; F10-R12 PolarHBondContact O-N 3.35Å; F10-R12 VanDerWaalsContact O-N 3.13Å
13Y96.5Very high96.7Very high76 Ų7653.2 Ų53.230%0.29833%0.329SS..SBendtrans-114.2150.7-173.5-63-84.1000112.6F8 D9 F10 R53 R79F8-Y13 AromaticContact CD2-CD2 3.74Å; F8-Y13 HydrophobicContact CD2-CD2 3.74Å; F8-Y13 HydrophobicContact CD2-CE2 4.15Å; F8-Y13 HydrophobicContact CE2-CD2 4.28Å; D9-Y13 WeakPolarHBondContact O-CD2 3.25Å; F10-Y13 PolarHBondContact O-N 2.99Å; Y13-R53 PolarHBondContact O-NH1 3.27Å; Y13-R79 HydrophobicContact CD1-CG 4.11Å; Y13-R79 HydrophobicContact CG-CG 3.84Å
14W97.4Very high96.6Very high78 Ų7859.4 Ų59.430%0.29535%0.354SS..  trans-69.6143.1161.2-72.967.8000109.1E31 I32 N33 T38 H80W14-E31 HydrophobicContact CE3-CB 4.26Å; W14-E31 HydrophobicContact CE3-CG 3.49Å; W14-E31 VanDerWaalsContact CE3-CG 3.49Å; W14-E31 HydrophobicContact CZ3-CG 3.65Å; W14-I32 WeakPolarHBondContact CA-O 3.49Å; W14-N33 HydrophobicContact CD2-CB 3.63Å; W14-N33 HydrophobicContact CE3-CB 3.89Å; W14-N33 HydrophobicContact CG-CB 4.34Å; W14-N33 HydrophobicContact CH2-CB 3.69Å; W14-N33 HydrophobicContact CZ2-CB 3.38Å; W14-N33 HydrophobicContact CZ3-CB 3.92Å; W14-T38 HydrophobicContact CH2-CG2 3.91Å; W14-T38 HydrophobicContact CZ3-CG2 4.46Å; W14-H80 HydrophobicContact CB-CB 3.93Å; W14-H80 PolarHBondContact O-N 3.1Å
15M98.1Very high96.6Very high4 Ų458.5 Ų58.52%0.0235%0.351CS..EExtended strand (participates in β ladder)trans-130.1135.9-176.7-63.5-61.5-53.700109.2F8 F10 E31 I32 L60 A78 R79F8-M15 HydrophobicContact CE2-SD 4.01Å; F8-M15 HydrophobicContact CZ-CE 4.19Å; F8-M15 HydrophobicContact CZ-SD 4.11Å; F10-M15 HydrophobicContact CD2-CE 4.24Å; F10-M15 HydrophobicContact CD2-CG 3.97Å; F10-M15 HydrophobicContact CD2-SD 3.97Å; F10-M15 HydrophobicContact CE2-CB 4.43Å; F10-M15 HydrophobicContact CE2-CE 3.98Å; F10-M15 HydrophobicContact CE2-CG 3.51Å; F10-M15 HydrophobicContact CE2-SD 3.98Å; F10-M15 HydrophobicContact CZ-CG 4.08Å; M15-E31 CarbonylContact O-C 3.49Å; M15-E31 WeakPolarHBondContact O-CA 3.49Å; M15-E31 WeakPolarHBondContact O-CB 3.13Å; M15-I32 HydrophobicContact CB-CG2 4.42Å; M15-I32 PolarHBondContact N-O 3.1Å; M15-I32 VanDerWaalsContact N-O 3.08Å; M15-I32 PolarHBondContact O-N 3.21Å; M15-L60 HydrophobicContact CB-CD1 3.81Å; M15-L60 HydrophobicContact CB-CD2 3.92Å; M15-L60 HydrophobicContact CB-CG 4.38Å; M15-A78 CarbonylContact C-O 3.59Å; M15-A78 WeakPolarHBondContact CA-O 3.38Å; M15-A78 WeakPolarHBondContact CE-O 3.48Å; M15-R79 HydrophobicContact CE-CB 4.3Å; M15-R79 HydrophobicContact SD-CB 3.96Å; M15-R79 HydrophobicContact SD-CG 3.99Å
16S97.9Very high96.6Very high0 Ų062.5 Ų62.50%037%0.37CS..EExtended strand (participates in β ladder)trans-119.7154.1-173.9-49.30000111.9G30 E31 C77 A78 M85S16-G30 CarbonylContact C-O 3.59Å; S16-G30 VanDerWaalsContact CA-O 3.24Å; S16-G30 WeakPolarHBondContact CA-O 3.46Å; S16-G30 WeakPolarHBondContact CB-O 3.35Å; S16-E31 WeakPolarHBondContact OG-CB 3.38Å; S16-C77 CarbonylContact O-C 3.6Å; S16-C77 VanDerWaalsContact O-CA 3.28Å; S16-C77 WeakPolarHBondContact O-CA 3.42Å; S16-A78 PolarHBondContact N-O 3.4Å; S16-A78 PolarHBondContact O-N 3.41Å; S16-M85 VanDerWaalsContact OG-CE 3.24Å; S16-M85 WeakPolarHBondContact OG-CE 3.35Å
17W98.2Very high96.7Very high6 Ų660.8 Ų60.82%0.02335%0.351CS..EExtended strand (participates in β ladder)trans-107.4139160.5-80.2100.2000109.8L1 C3 I29 G30 L60 P62 Y76 C77L1-W17 HydrophobicContact CB-CH2 4.33Å; C3-W17 HydrophobicContact CB-CH2 3.87Å; C3-W17 HydrophobicContact CB-CZ2 3.81Å; W17-I29 HydrophobicContact CB-CB 4.09Å; W17-I29 HydrophobicContact CB-CD1 4.01Å; W17-I29 WeakPolarHBondContact O-CB 3.38Å; W17-I29 PolarHBondContact O-N 2.78Å; W17-G30 PolarHBondContact N-O 3.49Å; W17-G30 PolarHBondContact O-N 3.15Å; W17-L60 HydrophobicContact CD2-CD2 4.4Å; W17-L60 HydrophobicContact CG-CD2 4.29Å; W17-L60 HydrophobicContact CZ2-CD2 4.27Å; W17-L60 HydrophobicContact CZ2-CG 4.48Å; W17-P62 HydrophobicContact CD2-CB 4.05Å; W17-P62 HydrophobicContact CD2-CG 3.7Å; W17-P62 HydrophobicContact CE3-CG 4.13Å; W17-P62 HydrophobicContact CG-CB 4.08Å; W17-P62 HydrophobicContact CG-CG 4.28Å; W17-P62 HydrophobicContact CH2-CG 4.01Å; W17-P62 HydrophobicContact CZ2-CG 3.57Å; W17-P62 HydrophobicContact CZ3-CG 4.26Å; W17-Y76 CarbonylContact C-O 3.59Å; W17-Y76 WeakPolarHBondContact CA-O 3.41Å; W17-Y76 VanDerWaalsContact CE3-C 3.46Å; W17-C77 HydrophobicContact CE3-CB 4.43Å; W17-C77 HydrophobicContact CH2-CB 4.06Å; W17-C77 HydrophobicContact CZ2-CB 4.12Å; W17-C77 HydrophobicContact CZ3-CB 4.22Å
18V98.2Very high96.8Very high4 Ų460.5 Ų60.52%0.02432%0.324CS..EExtended strand (participates in β ladder)trans-134.6144.7178.3-177.50000107.4L26 E27 Y75 Y76 M85 W88V18-L26 HydrophobicContact CG1-CB 3.93Å; V18-L26 HydrophobicContact CG1-CD2 3.86Å; V18-L26 HydrophobicContact CG1-CG 4.42Å; V18-E27 CarbonylContact C-O 3.49Å; V18-E27 WeakPolarHBondContact CA-O 3.43Å; V18-E27 WeakPolarHBondContact CG1-O 3.48Å; V18-Y75 CarbonylContact O-C 3.58Å; V18-Y75 WeakPolarHBondContact O-CA 3.37Å; V18-Y76 PolarHBondContact N-O 3.12Å; V18-Y76 PolarHBondContact O-N 3.13Å; V18-M85 HydrophobicContact CG2-CE 4.38Å; V18-M85 HydrophobicContact CG2-SD 3.97Å; V18-W88 HydrophobicContact CB-CH2 4.08Å; V18-W88 HydrophobicContact CB-CZ3 3.75Å; V18-W88 HydrophobicContact CG1-CH2 3.98Å; V18-W88 HydrophobicContact CG1-CZ3 3.88Å; V18-W88 HydrophobicContact CG2-CH2 3.74Å; V18-W88 HydrophobicContact CG2-CZ3 3.81Å
19R97.5Very high97Very high20 Ų2058.5 Ų58.58%0.07532%0.316CS..EExtended strand (participates in β ladder)trans-125.4159.5173.367.9178-169.9175.62.6112.6E27 I29 L45 D71 A73 L74 Y75R19-E27 HydrophobicContact CG-CB 4.16Å; R19-E27 IonicContact CZ-OE2 3.72Å; R19-E27 PolarHBondContact N-O 2.88Å; R19-E27 IonicContact NE-OE2 2.74Å; R19-E27 PolarHBondContact NE-OE2 2.82Å; R19-E27 IonicContact NH2-OE1 3.92Å; R19-E27 IonicContact NH2-OE2 2.7Å; R19-E27 PolarHBondContact NH2-OE2 2.77Å; R19-E27 PolarHBondContact O-N 2.9Å; R19-I29 HydrophobicContact CB-CD1 3.93Å; R19-I29 HydrophobicContact CB-CG1 4.42Å; R19-I29 HydrophobicContact CG-CD1 4.11Å; R19-I29 HydrophobicContact CG-CG1 4.1Å; R19-L45 VanDerWaalsContact NH2-CD2 3.26Å; R19-D71 IonicContact CZ-OD1 3.18Å; R19-D71 IonicContact NH1-OD1 2.78Å; R19-D71 PolarHBondContact NH1-OD1 3.04Å; R19-D71 IonicContact NH2-OD1 3.76Å; R19-A73 HydrophobicContact CB-CB 3.97Å; R19-A73 HydrophobicContact CG-CB 4.49Å; R19-L74 CarbonylContact C-O 3.52Å; R19-L74 WeakPolarHBondContact CA-O 3.47Å; R19-Y75 HydrophobicContact CB-CD1 3.89Å; R19-Y75 HydrophobicContact CB-CE1 3.86Å; R19-Y75 HydrophobicContact CB-CG 4.31Å
20Q98.2Very high97.1Very high66 Ų6654.7 Ų54.731%0.30830%0.295SS..EExtended strand (participates in β ladder)trans-136.1105.8174-169.2178.522.100109.6K24 L26 A73 L74 Y76Q20-K24 WeakPolarHBondContact CG-O 2.98Å; Q20-K24 PolarHBondContact NE2-O 3.15Å; Q20-L26 HydrophobicContact CB-CD2 4.09Å; Q20-A73 WeakPolarHBondContact O-CA 3.3Å; Q20-A73 WeakPolarHBondContact O-CB 3.45Å; Q20-L74 HydrophobicContact CB-CB 4.5Å; Q20-L74 PolarHBondContact N-O 3.46Å; Q20-L74 PolarHBondContact O-N 3Å; Q20-Y76 HydrophobicContact CB-CE2 3.98Å; Q20-Y76 PolarHBondContact OE1-OH 3.17Å
21A97.1Very high97.1Very high23 Ų2356.1 Ų56.119%0.1930%0.302CS..  trans-71.5153.6172.800000110.7G23 K24A21-G23 PolarHBondContact O-N 2.8Å; A21-K24 HydrophobicContact CB-CB 4.1Å; A21-K24 HydrophobicContact CB-CG 3.95Å; A21-K24 WeakPolarHBondContact O-CB 3.43Å; A21-K24 PolarHBondContact O-N 2.86Å
22P96.4Very high97.2Very high106 Ų10654 Ų5469%0.68829%0.287SS*.THydrogen-bonded Turntrans-52.9126.2177.5-26.734.8000112.2K24 T72P22-K24 PolarHBondContact O-N 2.86Å; P22-T72 WeakPolarHBondContact CD-O 3.42Å
23G96.3Very high97.3Very high89 Ų8945.9 Ų45.992%0.91826%0.258SS*.THydrogen-bonded Turntrans70.412.5-179.100000115.2A21A21-G23 PolarHBondContact O-N 2.8Å
24K96.4Very high97.4Very high147 Ų14744 Ų4464%0.63925%0.254SS*.  trans-115161.7176.8-58.3-63-176.7178.90111.6Q20 A21 P22Q20-K24 WeakPolarHBondContact CG-O 2.98Å; Q20-K24 PolarHBondContact NE2-O 3.15Å; A21-K24 HydrophobicContact CB-CB 4.1Å; A21-K24 HydrophobicContact CB-CG 3.95Å; A21-K24 WeakPolarHBondContact O-CB 3.43Å; A21-K24 PolarHBondContact O-N 2.86Å; P22-K24 PolarHBondContact O-N 2.86Å
25G96.6Very high97.3Very high56 Ų5645.5 Ų45.558%0.57727%0.268SS*.  trans-71.9177.2170.100000112.3E27G25-E27 PolarHBondContact O-N 2.82Å
26L96.9Very high97.3Very high101 Ų10147.9 Ų47.953%0.52929%0.285SS..EExtended strand (participates in β ladder)trans-66.7130.2172.2-68167.9000110V18 Q20 Y76 W88V18-L26 HydrophobicContact CG1-CB 3.93Å; V18-L26 HydrophobicContact CG1-CD2 3.86Å; V18-L26 HydrophobicContact CG1-CG 4.42Å; Q20-L26 HydrophobicContact CB-CD2 4.09Å; L26-Y76 HydrophobicContact CD2-CD2 4.21Å; L26-Y76 HydrophobicContact CD2-CE2 4.06Å; L26-W88 HydrophobicContact CD1-CH2 4.12Å; L26-W88 HydrophobicContact CD1-CZ3 4.46Å; L26-W88 HydrophobicContact CD2-CZ3 4.46Å
27E97.1Very high97.3Very high67 Ų6752 Ų5231%0.31331%0.314SS..EExtended strand (participates in β ladder)trans-116.1118.7174.5-175.2-178-160.900108.7V18 R19 G25 L45V18-E27 CarbonylContact C-O 3.49Å; V18-E27 WeakPolarHBondContact CA-O 3.43Å; V18-E27 WeakPolarHBondContact CG1-O 3.48Å; R19-E27 HydrophobicContact CG-CB 4.16Å; R19-E27 IonicContact CZ-OE2 3.72Å; R19-E27 PolarHBondContact N-O 2.88Å; R19-E27 IonicContact NE-OE2 2.74Å; R19-E27 PolarHBondContact NE-OE2 2.82Å; R19-E27 IonicContact NH2-OE1 3.92Å; R19-E27 IonicContact NH2-OE2 2.7Å; R19-E27 PolarHBondContact NH2-OE2 2.77Å; R19-E27 PolarHBondContact O-N 2.9Å; G25-E27 PolarHBondContact O-N 2.82Å; E27-L45 HydrophobicContact CG-CD1 4.21Å
28W97.3Very high97.3Very high75 Ų7554.4 Ų54.428%0.28433%0.329SS..EExtended strand (participates in β ladder)trans-70.1131.5175.6-178.476.7000110.3G30 E31 N40 T42W28-G30 VanDerWaalsContact CZ2-C 3.47Å; W28-G30 VanDerWaalsContact CZ2-CA 3.48Å; W28-E31 HydrophobicContact CH2-CG 4.38Å; W28-E31 HydrophobicContact CZ2-CB 3.83Å; W28-E31 HydrophobicContact CZ2-CG 3.62Å; W28-N40 HydrophobicContact CH2-CB 3.73Å; W28-N40 HydrophobicContact CZ2-CB 4.39Å; W28-T42 VanDerWaalsContact CE3-OG1 3.29Å; W28-T42 WeakPolarHBondContact O-CB 2.99Å; W28-T42 PolarHBondContact O-OG1 3.05Å
29I97.2Very high97.3Very high0 Ų057.2 Ų57.20%034%0.344CS..EExtended strand (participates in β ladder)trans-90.6-48.3178.8-64.8165.8000110.2W17 R19 Y41 T42 L45 F49 Y75W17-I29 HydrophobicContact CB-CB 4.09Å; W17-I29 HydrophobicContact CB-CD1 4.01Å; W17-I29 WeakPolarHBondContact O-CB 3.38Å; W17-I29 PolarHBondContact O-N 2.78Å; R19-I29 HydrophobicContact CB-CD1 3.93Å; R19-I29 HydrophobicContact CB-CG1 4.42Å; R19-I29 HydrophobicContact CG-CD1 4.11Å; R19-I29 HydrophobicContact CG-CG1 4.1Å; I29-Y41 WeakPolarHBondContact O-CA 3.28Å; I29-T42 PolarHBondContact O-N 2.82Å; I29-L45 HydrophobicContact CB-CD1 4.43Å; I29-L45 HydrophobicContact CG1-CD1 4.01Å; I29-F49 HydrophobicContact CG2-CB 3.81Å; I29-F49 HydrophobicContact CG2-CD1 4.49Å; I29-F49 HydrophobicContact CG2-CD2 3.63Å; I29-F49 HydrophobicContact CG2-CE2 4.39Å; I29-F49 HydrophobicContact CG2-CG 3.7Å; I29-Y75 HydrophobicContact CD1-CD1 3.65Å; I29-Y75 HydrophobicContact CD1-CE1 3.59Å
30G97.3Very high97.3Very high0 Ų059.4 Ų59.40%036%0.357CS..EExtended strand (participates in β ladder)trans167.5175.9-173.400000111.9S16 W17 W28 N40S16-G30 CarbonylContact C-O 3.59Å; S16-G30 VanDerWaalsContact CA-O 3.24Å; S16-G30 WeakPolarHBondContact CA-O 3.46Å; S16-G30 WeakPolarHBondContact CB-O 3.35Å; W17-G30 PolarHBondContact N-O 3.49Å; W17-G30 PolarHBondContact O-N 3.15Å; W28-G30 VanDerWaalsContact CZ2-C 3.47Å; W28-G30 VanDerWaalsContact CZ2-CA 3.48Å; G30-N40 CarbonylContact C-O 3.59Å; G30-N40 WeakPolarHBondContact CA-O 3.4Å
31E97.4Very high97.2Very high30 Ų3058.3 Ų58.314%0.1435%0.35CS..EExtended strand (participates in β ladder)trans-146.1158.5178.971.1-173.5165.500111.9W14 M15 S16 W28 I39 N40W14-E31 HydrophobicContact CE3-CB 4.26Å; W14-E31 HydrophobicContact CE3-CG 3.49Å; W14-E31 VanDerWaalsContact CE3-CG 3.49Å; W14-E31 HydrophobicContact CZ3-CG 3.65Å; M15-E31 CarbonylContact O-C 3.49Å; M15-E31 WeakPolarHBondContact O-CA 3.49Å; M15-E31 WeakPolarHBondContact O-CB 3.13Å; S16-E31 WeakPolarHBondContact OG-CB 3.38Å; W28-E31 HydrophobicContact CH2-CG 4.38Å; W28-E31 HydrophobicContact CZ2-CB 3.83Å; W28-E31 HydrophobicContact CZ2-CG 3.62Å; E31-I39 VanDerWaalsContact O-CA 3.3Å; E31-I39 WeakPolarHBondContact O-CA 3.49Å; E31-I39 WeakPolarHBondContact O-CG2 3.16Å; E31-N40 HydrophobicContact CG-CB 4.1Å; E31-N40 PolarHBondContact N-O 2.74Å; E31-N40 PolarHBondContact O-N 2.7Å; E31-N40 PolarHBondContact OE1-ND2 3.33Å
32I98.3Very high97.2Very high2 Ų258.7 Ų58.71%0.0135%0.35CS..EExtended strand (participates in β ladder)trans-129.3137177.8-174.5161000110.1W14 M15 I39 I51 R53 L60W14-I32 WeakPolarHBondContact CA-O 3.49Å; M15-I32 HydrophobicContact CB-CG2 4.42Å; M15-I32 PolarHBondContact N-O 3.1Å; M15-I32 VanDerWaalsContact N-O 3.08Å; M15-I32 PolarHBondContact O-N 3.21Å; I32-I39 HydrophobicContact CB-CG1 4.42Å; I32-I39 HydrophobicContact CD1-CD1 3.95Å; I32-I39 HydrophobicContact CD1-CG1 3.98Å; I32-I39 HydrophobicContact CG1-CG1 3.99Å; I32-I51 HydrophobicContact CB-CG2 3.89Å; I32-I51 HydrophobicContact CG2-CG2 3.62Å; I32-R53 HydrophobicContact CD1-CG 3.96Å; I32-R53 HydrophobicContact CG1-CG 4.4Å; I32-R53 HydrophobicContact CG2-CB 4.45Å; I32-R53 HydrophobicContact CG2-CG 4.49Å; I32-L60 HydrophobicContact CG2-CD1 3.5Å; I32-L60 VanDerWaalsContact CG2-CD1 3.5Å
33N97.4Very high97.1Very high14 Ų1459.3 Ų59.38%0.07535%0.354CS..  trans-78.5166.2179.577.5-27.7000112.2W14 D35 S36 S37 T38 R53W14-N33 HydrophobicContact CD2-CB 3.63Å; W14-N33 HydrophobicContact CE3-CB 3.89Å; W14-N33 HydrophobicContact CG-CB 4.34Å; W14-N33 HydrophobicContact CH2-CB 3.69Å; W14-N33 HydrophobicContact CZ2-CB 3.38Å; W14-N33 HydrophobicContact CZ3-CB 3.92Å; N33-D35 VanDerWaalsContact C-N 3.34Å; N33-D35 VanDerWaalsContact CG-OD1 3.23Å; N33-D35 PolarHBondContact ND2-OD1 2.73Å; N33-D35 PolarHBondContact O-N 2.8Å; N33-D35 PolarHBondContact OD1-OD1 2.6Å; N33-S36 PolarHBondContact O-N 2.78Å; N33-S36 VanDerWaalsContact OD1-C 3.31Å; N33-S36 VanDerWaalsContact OD1-CA 3.26Å; N33-S36 WeakPolarHBondContact OD1-CA 3.23Å; N33-S36 PolarHBondContact OD1-N 2.85Å; N33-S36 VanDerWaalsContact OD1-N 3.09Å; N33-S37 PolarHBondContact ND2-OG 2.82Å; N33-S37 PolarHBondContact OD1-N 3.05Å; N33-T38 PolarHBondContact N-O 3.16Å; N33-T38 VanDerWaalsContact N-O 3.13Å; N33-T38 PolarHBondContact OD1-N 2.87Å; N33-T38 PolarHBondContact OD1-O 3.32Å; N33-T38 VanDerWaalsContact OD1-O 3.12Å; N33-R53 VanDerWaalsContact C-NH1 3.33Å; N33-R53 WeakPolarHBondContact O-CD 2.97Å; N33-R53 PolarHBondContact O-NH1 2.91Å
34P97.6Very high96.9Very high36 Ų3659 Ų5923%0.23434%0.338CS..THydrogen-bonded Turntrans-42.9-48179.2-41.844.6000117.1S11 R53 N55S11-P34 VanDerWaalsContact O-CB 3.26Å; S11-P34 WeakPolarHBondContact O-CB 3.3Å; P34-R53 PolarHBondContact O-NE 3.21Å; P34-N55 PolarHBondContact O-ND2 3.46Å
35D96.8Very high96.8Very high110 Ų11052.1 Ų52.159%0.58831%0.308SS*.THydrogen-bonded Turntrans-96.14.1-17466.28.7000113.4N33 S37N33-D35 VanDerWaalsContact C-N 3.34Å; N33-D35 VanDerWaalsContact CG-OD1 3.23Å; N33-D35 PolarHBondContact ND2-OD1 2.73Å; N33-D35 PolarHBondContact O-N 2.8Å; N33-D35 PolarHBondContact OD1-OD1 2.6Å; D35-S37 PolarHBondContact O-N 2.78Å; D35-S37 VanDerWaalsContact OD1-CB 3.26Å; D35-S37 WeakPolarHBondContact OD1-CB 3.36Å; D35-S37 PolarHBondContact OD1-N 2.69Å; D35-S37 PolarHBondContact OD1-OG 2.86Å; D35-S37 PolarHBondContact OD2-OG 2.01Å
36S97.5Very high96.5Very high54 Ų5455.5 Ų55.538%0.37831%0.307SS..SBendtrans62.711.4-178.1-45.90000115.5N33 T38 R53N33-S36 PolarHBondContact O-N 2.78Å; N33-S36 VanDerWaalsContact OD1-C 3.31Å; N33-S36 VanDerWaalsContact OD1-CA 3.26Å; N33-S36 WeakPolarHBondContact OD1-CA 3.23Å; N33-S36 PolarHBondContact OD1-N 2.85Å; N33-S36 VanDerWaalsContact OD1-N 3.09Å; S36-T38 VanDerWaalsContact C-N 3.3Å; S36-T38 PolarHBondContact O-N 2.88Å; S36-R53 WeakPolarHBondContact OG-CD 3.41Å; S36-R53 VanDerWaalsContact OG-CG 3.23Å; S36-R53 WeakPolarHBondContact OG-CG 3.42Å
37S97.8Very high96.3Very high86 Ų8656.5 Ų56.560%0.60131%0.313SS*.SBendtrans-72.6-23.5177.462.60000113.2N33 D35N33-S37 PolarHBondContact ND2-OG 2.82Å; N33-S37 PolarHBondContact OD1-N 3.05Å; D35-S37 PolarHBondContact O-N 2.78Å; D35-S37 VanDerWaalsContact OD1-CB 3.26Å; D35-S37 WeakPolarHBondContact OD1-CB 3.36Å; D35-S37 PolarHBondContact OD1-N 2.69Å; D35-S37 PolarHBondContact OD1-OG 2.86Å; D35-S37 PolarHBondContact OD2-OG 2.01Å
38T97.9Very high96.2Very high56 Ų5654.5 Ų54.534%0.34430%0.303SS..  trans-128.5131.2-177.9-55.10000110.9W14 N33 S36W14-T38 HydrophobicContact CH2-CG2 3.91Å; W14-T38 HydrophobicContact CZ3-CG2 4.46Å; N33-T38 PolarHBondContact N-O 3.16Å; N33-T38 VanDerWaalsContact N-O 3.13Å; N33-T38 PolarHBondContact OD1-N 2.87Å; N33-T38 PolarHBondContact OD1-O 3.32Å; N33-T38 VanDerWaalsContact OD1-O 3.12Å; S36-T38 VanDerWaalsContact C-N 3.3Å; S36-T38 PolarHBondContact O-N 2.88Å
39I97.7Very high96.1Very high63 Ų6351 Ų5132%0.32329%0.29SS..EExtended strand (participates in β ladder)trans-133.4122.2173.3-44.8177.2000108.8E31 I32 Y41 I51E31-I39 VanDerWaalsContact O-CA 3.3Å; E31-I39 WeakPolarHBondContact O-CA 3.49Å; E31-I39 WeakPolarHBondContact O-CG2 3.16Å; I32-I39 HydrophobicContact CB-CG1 4.42Å; I32-I39 HydrophobicContact CD1-CD1 3.95Å; I32-I39 HydrophobicContact CD1-CG1 3.98Å; I32-I39 HydrophobicContact CG1-CG1 3.99Å; I39-Y41 HydrophobicContact CB-CE2 3.91Å; I39-Y41 HydrophobicContact CG2-CD2 4.06Å; I39-Y41 HydrophobicContact CG2-CE1 4.3Å; I39-Y41 HydrophobicContact CG2-CE2 3.29Å; I39-Y41 VanDerWaalsContact CG2-CZ 3.44Å; I39-Y41 WeakPolarHBondContact CG2-OH 3.48Å; I39-I51 HydrophobicContact CG2-CB 4.24Å
40N97.1Very high96Very high67 Ų6754.9 Ų54.936%0.35831%0.31SS..EExtended strand (participates in β ladder)trans-103.9148.2175.4-58.7-41.8000109.7W28 G30 E31W28-N40 HydrophobicContact CH2-CB 3.73Å; W28-N40 HydrophobicContact CZ2-CB 4.39Å; G30-N40 CarbonylContact C-O 3.59Å; G30-N40 WeakPolarHBondContact CA-O 3.4Å; E31-N40 HydrophobicContact CG-CB 4.1Å; E31-N40 PolarHBondContact N-O 2.74Å; E31-N40 PolarHBondContact O-N 2.7Å; E31-N40 PolarHBondContact OE1-ND2 3.33Å
41Y97.4Very high96Very high43 Ų4355 Ų5517%0.16931%0.31CS..EExtended strand (participates in β ladder)trans-138.6152.7-179.3-68.8-85.7000111.2I29 I39 K46 F49 I50 I51I29-Y41 WeakPolarHBondContact O-CA 3.28Å; I39-Y41 HydrophobicContact CB-CE2 3.91Å; I39-Y41 HydrophobicContact CG2-CD2 4.06Å; I39-Y41 HydrophobicContact CG2-CE1 4.3Å; I39-Y41 HydrophobicContact CG2-CE2 3.29Å; I39-Y41 VanDerWaalsContact CG2-CZ 3.44Å; I39-Y41 WeakPolarHBondContact CG2-OH 3.48Å; Y41-K46 HydrophobicContact CD2-CD 4.45Å; Y41-K46 HydrophobicContact CD2-CG 3.94Å; Y41-K46 HydrophobicContact CG-CB 4.14Å; Y41-K46 HydrophobicContact CG-CG 4.02Å; Y41-F49 WeakPolarHBondContact CE1-O 3.23Å; Y41-I50 WeakPolarHBondContact OH-CA 3.24Å; Y41-I51 HydrophobicContact CD1-CD1 4.43Å; Y41-I51 HydrophobicContact CE1-CD1 3.91Å; Y41-I51 HydrophobicContact CE1-CG1 3.87Å; Y41-I51 PolarHBondContact OH-N 2.98Å
42T96.4Very high96.1Very high31 Ų3156.1 Ų56.119%0.1932%0.322CS..  trans-64.9126.3157.9-67.40000108.6W28 I29 S44 L45 K46W28-T42 VanDerWaalsContact CE3-OG1 3.29Å; W28-T42 WeakPolarHBondContact O-CB 2.99Å; W28-T42 PolarHBondContact O-OG1 3.05Å; I29-T42 PolarHBondContact O-N 2.82Å; T42-S44 VanDerWaalsContact C-N 3.28Å; T42-S44 WeakPolarHBondContact CG2-OG 3.38Å; T42-S44 PolarHBondContact O-N 2.9Å; T42-S44 VanDerWaalsContact O-N 3.15Å; T42-L45 HydrophobicContact CG2-CD1 4.4Å; T42-L45 HydrophobicContact CG2-CG 4.28Å; T42-L45 PolarHBondContact O-N 3.48Å; T42-K46 PolarHBondContact O-N 3.43Å; T42-K46 VanDerWaalsContact O-N 3.16Å
43P94.9Very high96.1Very high118 Ų11857.2 Ų57.277%0.76633%0.326SS*.THydrogen-bonded Turntrans-53.4-39.7-172.6-30.535.8000114.7L45P43-L45 PolarHBondContact O-N 2.87Å
44S92.3Very high96.1Very high82 Ų8258.7 Ų58.757%0.57333%0.334SS*.THydrogen-bonded Turntrans-69.1-15.5179.1540000114.4T42T42-S44 VanDerWaalsContact C-N 3.28Å; T42-S44 WeakPolarHBondContact CG2-OG 3.38Å; T42-S44 PolarHBondContact O-N 2.9Å; T42-S44 VanDerWaalsContact O-N 3.15Å
45L93.3Very high96.1Very high3 Ų359.8 Ų59.82%0.01634%0.338CS..THydrogen-bonded Turntrans-112.1-12.5-173.8-57.5-176.5000113.2R19 E27 I29 T42 P43 D47 K48 F49R19-L45 VanDerWaalsContact NH2-CD2 3.26Å; E27-L45 HydrophobicContact CG-CD1 4.21Å; I29-L45 HydrophobicContact CB-CD1 4.43Å; I29-L45 HydrophobicContact CG1-CD1 4.01Å; T42-L45 HydrophobicContact CG2-CD1 4.4Å; T42-L45 HydrophobicContact CG2-CG 4.28Å; T42-L45 PolarHBondContact O-N 3.48Å; P43-L45 PolarHBondContact O-N 2.87Å; L45-D47 VanDerWaalsContact C-N 3.27Å; L45-D47 PolarHBondContact O-N 2.92Å; L45-K48 PolarHBondContact O-N 3.14Å; L45-F49 HydrophobicContact CB-CD2 3.91Å; L45-F49 HydrophobicContact CB-CE2 4.14Å; L45-F49 HydrophobicContact CD2-CE2 4.21Å; L45-F49 WeakPolarHBondContact O-CD2 3.42Å; L45-F49 PolarHBondContact O-N 3.16Å; L45-F49 VanDerWaalsContact O-N 3.14Å
46K91.9Very high96.1Very high127 Ų12759.2 Ų59.255%0.55235%0.348SS*.THydrogen-bonded Turntrans-55.3-37.5-177.2-176.2179.1176.7-177.60113.7Y41 T42 K48Y41-K46 HydrophobicContact CD2-CD 4.45Å; Y41-K46 HydrophobicContact CD2-CG 3.94Å; Y41-K46 HydrophobicContact CG-CB 4.14Å; Y41-K46 HydrophobicContact CG-CG 4.02Å; T42-K46 PolarHBondContact O-N 3.43Å; T42-K46 VanDerWaalsContact O-N 3.16Å; K46-K48 VanDerWaalsContact C-N 3.25Å; K46-K48 PolarHBondContact O-N 2.82Å
47D92.9Very high96.1Very high122 Ų12262.9 Ų62.965%0.65236%0.357SS*.THydrogen-bonded Turntrans-81.1-7.2-178.8-66.2-26000113.6L45L45-D47 VanDerWaalsContact C-N 3.27Å; L45-D47 PolarHBondContact O-N 2.92Å
48K94.8Very high96.1Very high26 Ų2661.8 Ų61.811%0.11334%0.344CS..THydrogen-bonded Turntrans-102.8-32.2-178.8-60.9-173-178.9-168.90112.7L45 K46 S65 E70 D71L45-K48 PolarHBondContact O-N 3.14Å; K46-K48 VanDerWaalsContact C-N 3.25Å; K46-K48 PolarHBondContact O-N 2.82Å; K48-S65 CarbonylContact C-O 3.54Å; K48-S65 VanDerWaalsContact CA-O 3.23Å; K48-S65 WeakPolarHBondContact CA-O 3.44Å; K48-S65 PolarHBondContact O-N 2.97Å; K48-S65 PolarHBondContact O-OG 2.92Å; K48-E70 IonicContact NZ-OE1 3.66Å; K48-E70 PolarHBondContact NZ-OE1 3.09Å; K48-D71 WeakPolarHBondContact CD-OD2 3.18Å; K48-D71 IonicContact NZ-OD1 2.82Å; K48-D71 PolarHBondContact NZ-OD1 2.83Å; K48-D71 IonicContact NZ-OD2 2.73Å; K48-D71 PolarHBondContact NZ-OD2 3.34Å
49F94.8Very high96.2Very high0 Ų059.8 Ų59.80%033%0.332CS..EExtended strand (participates in β ladder)trans-121135.1-174.3-56.8-79.9000111.7I29 Y41 L45 Q63 M64 V67 Y75I29-F49 HydrophobicContact CG2-CB 3.81Å; I29-F49 HydrophobicContact CG2-CD1 4.49Å; I29-F49 HydrophobicContact CG2-CD2 3.63Å; I29-F49 HydrophobicContact CG2-CE2 4.39Å; I29-F49 HydrophobicContact CG2-CG 3.7Å; Y41-F49 WeakPolarHBondContact CE1-O 3.23Å; L45-F49 HydrophobicContact CB-CD2 3.91Å; L45-F49 HydrophobicContact CB-CE2 4.14Å; L45-F49 HydrophobicContact CD2-CE2 4.21Å; L45-F49 WeakPolarHBondContact O-CD2 3.42Å; L45-F49 PolarHBondContact O-N 3.16Å; L45-F49 VanDerWaalsContact O-N 3.14Å; F49-Q63 CarbonylContact C-O 3.55Å; F49-Q63 WeakPolarHBondContact CA-O 3.24Å; F49-M64 HydrophobicContact CD1-CB 4.4Å; F49-M64 HydrophobicContact CD1-CE 4.16Å; F49-M64 HydrophobicContact CD1-CG 3.74Å; F49-M64 HydrophobicContact CE1-CB 4.29Å; F49-M64 HydrophobicContact CE1-CE 3.65Å; F49-M64 HydrophobicContact CE1-CG 3.63Å; F49-M64 HydrophobicContact CE1-SD 3.96Å; F49-V67 HydrophobicContact CE1-CG1 4.39Å; F49-V67 HydrophobicContact CZ-CG1 4.45Å; F49-Y75 AromaticContact CE1-CE1 3.78Å; F49-Y75 HydrophobicContact CE1-CE1 3.78Å; F49-Y75 AromaticContact CZ-CE1 3.95Å; F49-Y75 HydrophobicContact CZ-CE1 3.95Å; F49-Y75 WeakPolarHBondContact CZ-OH 3.49Å
50I95.3Very high96.2Very high83 Ų8356.8 Ų56.843%0.42632%0.316SS..EExtended strand (participates in β ladder)trans-116.2116.4167.6-57.6170.5000107.2Y41 Q63Y41-I50 WeakPolarHBondContact OH-CA 3.24Å; I50-Q63 HydrophobicContact CB-CB 4.22Å; I50-Q63 PolarHBondContact N-O 3.14Å; I50-Q63 PolarHBondContact O-N 3.06Å
51I97.4Very high96.3Very high2 Ų257 Ų571%0.0131%0.313CS..EExtended strand (participates in β ladder)trans-89.9133.1177.9-59.1173.1000109I32 I39 Y41 L60 Y61I32-I51 HydrophobicContact CB-CG2 3.89Å; I32-I51 HydrophobicContact CG2-CG2 3.62Å; I39-I51 HydrophobicContact CG2-CB 4.24Å; Y41-I51 HydrophobicContact CD1-CD1 4.43Å; Y41-I51 HydrophobicContact CE1-CD1 3.91Å; Y41-I51 HydrophobicContact CE1-CG1 3.87Å; Y41-I51 PolarHBondContact OH-N 2.98Å; I51-L60 HydrophobicContact CG2-CD1 3.88Å; I51-Y61 WeakPolarHBondContact CA-O 3.4Å
52S97.9Very high96.2Very high54 Ų5455.1 Ų55.138%0.37831%0.306SS..EExtended strand (participates in β ladder)trans-140.5163.4172.164.80000110.8Y61S52-Y61 PolarHBondContact N-O 2.93Å; S52-Y61 PolarHBondContact O-N 3Å
53R98.3Very high96.2Very high25 Ų2559.5 Ų59.59%0.09432%0.324CS..EExtended strand (participates in β ladder)trans-140.3151.3-178.163.2-176.4-66.5158.83.7111.3F10 Y13 I32 N33 P34 S36 N55 T59 L60F10-R53 VanDerWaalsContact CD1-NH2 3.32Å; F10-R53 HydrophobicContact CE1-CB 4.13Å; F10-R53 VanDerWaalsContact CE1-NH2 3.3Å; F10-R53 HydrophobicContact CZ-CB 4.07Å; F10-R53 PolarHBondContact O-NH2 3.42Å; Y13-R53 PolarHBondContact O-NH1 3.27Å; I32-R53 HydrophobicContact CD1-CG 3.96Å; I32-R53 HydrophobicContact CG1-CG 4.4Å; I32-R53 HydrophobicContact CG2-CB 4.45Å; I32-R53 HydrophobicContact CG2-CG 4.49Å; N33-R53 VanDerWaalsContact C-NH1 3.33Å; N33-R53 WeakPolarHBondContact O-CD 2.97Å; N33-R53 PolarHBondContact O-NH1 2.91Å; P34-R53 PolarHBondContact O-NE 3.21Å; S36-R53 WeakPolarHBondContact OG-CD 3.41Å; S36-R53 VanDerWaalsContact OG-CG 3.23Å; S36-R53 WeakPolarHBondContact OG-CG 3.42Å; R53-N55 PolarHBondContact NE-OD1 2.83Å; R53-N55 PolarHBondContact NH2-OD1 2.88Å; R53-T59 CarbonylContact C-O 3.58Å; R53-T59 WeakPolarHBondContact CA-O 3.45Å; R53-L60 HydrophobicContact CB-CD1 4.15Å
54D98.1Very high96.1Very high45 Ų4556.3 Ų56.324%0.24130%0.3CS..EExtended strand (participates in β ladder)trans-124.7106.5171.5-176.7-23.9000108.2A56 K57 N58 T59 Y61D54-A56 WeakPolarHBondContact OD1-CB 3.39Å; D54-A56 PolarHBondContact OD1-N 3.15Å; D54-K57 HydrophobicContact CB-CB 4.23Å; D54-K57 PolarHBondContact O-N 2.81Å; D54-K57 PolarHBondContact OD1-N 2.81Å; D54-K57 VanDerWaalsContact OD1-N 3.1Å; D54-K57 WeakPolarHBondContact OD2-CD 3.34Å; D54-K57 WeakPolarHBondContact OD2-CE 3.22Å; D54-K57 WeakPolarHBondContact OD2-CG 3.31Å; D54-K57 IonicContact OD2-NZ 2.8Å; D54-K57 PolarHBondContact OD2-NZ 2.79Å; D54-N58 PolarHBondContact O-N 3Å; D54-T59 PolarHBondContact N-O 3.37Å; D54-T59 PolarHBondContact O-N 2.91Å; D54-Y61 HydrophobicContact CB-CE2 3.93Å
55N97.9Very high96Very high59 Ų5954.3 Ų54.332%0.31629%0.286SS..THydrogen-bonded Turntrans-71.8-29.4-178-71.9-16.5000112.4F10 P34 R53 K57 N58F10-N55 WeakPolarHBondContact CD1-OD1 3.33Å; F10-N55 WeakPolarHBondContact CE1-OD1 3.35Å; P34-N55 PolarHBondContact O-ND2 3.46Å; R53-N55 PolarHBondContact NE-OD1 2.83Å; R53-N55 PolarHBondContact NH2-OD1 2.88Å; N55-K57 PolarHBondContact O-N 2.91Å; N55-N58 PolarHBondContact O-N 2.79Å; N55-N58 PolarHBondContact O-OD1 3.08Å
56A97.1Very high95.8Very high97 Ų9762.3 Ų62.380%0.80232%0.32SS*.THydrogen-bonded Turntrans-69.2-29.1177.100000111.5D54D54-A56 WeakPolarHBondContact OD1-CB 3.39Å; D54-A56 PolarHBondContact OD1-N 3.15Å
57K97.8Very high95.8Very high132 Ų13258.6 Ų58.657%0.57431%0.309SS*.THydrogen-bonded Turntrans-99.41.6177.3-60.6-178.3-166.1160.90113.9D54 N55 T59D54-K57 HydrophobicContact CB-CB 4.23Å; D54-K57 PolarHBondContact O-N 2.81Å; D54-K57 PolarHBondContact OD1-N 2.81Å; D54-K57 VanDerWaalsContact OD1-N 3.1Å; D54-K57 WeakPolarHBondContact OD2-CD 3.34Å; D54-K57 WeakPolarHBondContact OD2-CE 3.22Å; D54-K57 WeakPolarHBondContact OD2-CG 3.31Å; D54-K57 IonicContact OD2-NZ 2.8Å; D54-K57 PolarHBondContact OD2-NZ 2.79Å; N55-K57 PolarHBondContact O-N 2.91Å; K57-T59 PolarHBondContact O-N 2.92Å; K57-T59 VanDerWaalsContact O-N 3.14Å; K57-T59 PolarHBondContact O-OG1 2.87Å
58N97.9Very high95.9Very high63 Ų6360.4 Ų60.434%0.33731%0.306SS..THydrogen-bonded Turntrans47.539.7-171.6-61.9-39.4000113A5 F10 D54 N55A5-N58 PolarHBondContact N-O 2.97Å; F10-N58 HydrophobicContact CB-CB 3.88Å; F10-N58 WeakPolarHBondContact CB-OD1 3.44Å; F10-N58 HydrophobicContact CD1-CB 4.4Å; F10-N58 HydrophobicContact CG-CB 4.15Å; D54-N58 PolarHBondContact O-N 3Å; N55-N58 PolarHBondContact O-N 2.79Å; N55-N58 PolarHBondContact O-OD1 3.08Å
59T98.4Very high95.9Very high13 Ų1362.7 Ų62.78%0.0833%0.325CS..EExtended strand (participates in β ladder)trans-124.2133.3-169.5-56.60000112.2C3 R53 D54 K57 Y61C3-T59 CarbonylContact O-C 3.57Å; C3-T59 VanDerWaalsContact O-CA 3.31Å; C3-T59 WeakPolarHBondContact O-CA 3.48Å; R53-T59 CarbonylContact C-O 3.58Å; R53-T59 WeakPolarHBondContact CA-O 3.45Å; D54-T59 PolarHBondContact N-O 3.37Å; D54-T59 PolarHBondContact O-N 2.91Å; K57-T59 PolarHBondContact O-N 2.92Å; K57-T59 VanDerWaalsContact O-N 3.14Å; K57-T59 PolarHBondContact O-OG1 2.87Å; T59-Y61 HydrophobicContact CG2-CD1 4.25Å; T59-Y61 HydrophobicContact CG2-CD2 4.32Å; T59-Y61 HydrophobicContact CG2-CE1 3.58Å; T59-Y61 HydrophobicContact CG2-CE2 3.65Å; T59-Y61 WeakPolarHBondContact CG2-OH 3.44Å
60L98.6Very high95.8Very high0 Ų068.1 Ų68.10%035%0.351CS..EExtended strand (participates in β ladder)trans-101.9142173.3-172.474.2000110.6S2 C3 F10 M15 W17 I32 I51 R53 C77S2-L60 CarbonylContact C-O 3.45Å; S2-L60 WeakPolarHBondContact CA-O 3.33Å; C3-L60 HydrophobicContact CB-CB 4.36Å; C3-L60 PolarHBondContact N-O 3.27Å; C3-L60 PolarHBondContact O-N 3.31Å; F10-L60 HydrophobicContact CE2-CB 4.2Å; F10-L60 HydrophobicContact CZ-CB 4.12Å; M15-L60 HydrophobicContact CB-CD1 3.81Å; M15-L60 HydrophobicContact CB-CD2 3.92Å; M15-L60 HydrophobicContact CB-CG 4.38Å; W17-L60 HydrophobicContact CD2-CD2 4.4Å; W17-L60 HydrophobicContact CG-CD2 4.29Å; W17-L60 HydrophobicContact CZ2-CD2 4.27Å; W17-L60 HydrophobicContact CZ2-CG 4.48Å; I32-L60 HydrophobicContact CG2-CD1 3.5Å; I32-L60 VanDerWaalsContact CG2-CD1 3.5Å; I51-L60 HydrophobicContact CG2-CD1 3.88Å; R53-L60 HydrophobicContact CB-CD1 4.15Å; L60-C77 HydrophobicContact CD2-CB 4.08Å
61Y98.1Very high95.7Very high71 Ų7164.2 Ų64.228%0.27833%0.331SS..EExtended strand (participates in β ladder)trans-131.5133.9-178.9-54.4-88.3000110.9I51 S52 D54 T59I51-Y61 WeakPolarHBondContact CA-O 3.4Å; S52-Y61 PolarHBondContact N-O 2.93Å; S52-Y61 PolarHBondContact O-N 3Å; D54-Y61 HydrophobicContact CB-CE2 3.93Å; T59-Y61 HydrophobicContact CG2-CD1 4.25Å; T59-Y61 HydrophobicContact CG2-CD2 4.32Å; T59-Y61 HydrophobicContact CG2-CE1 3.58Å; T59-Y61 HydrophobicContact CG2-CE2 3.65Å; T59-Y61 WeakPolarHBondContact CG2-OH 3.44Å
62P96.3Very high95.7Very high5 Ų565.6 Ų65.63%0.03234%0.34CS..EExtended strand (participates in β ladder)trans-103.5116.7160.235.3-21.1000107.9L1 W17 M64L1-P62 HydrophobicContact CB-CG 3.83Å; L1-P62 HydrophobicContact CD1-CG 4.08Å; L1-P62 WeakPolarHBondContact O-CD 3.36Å; W17-P62 HydrophobicContact CD2-CB 4.05Å; W17-P62 HydrophobicContact CD2-CG 3.7Å; W17-P62 HydrophobicContact CE3-CG 4.13Å; W17-P62 HydrophobicContact CG-CB 4.08Å; W17-P62 HydrophobicContact CG-CG 4.28Å; W17-P62 HydrophobicContact CH2-CG 4.01Å; W17-P62 HydrophobicContact CZ2-CG 3.57Å; W17-P62 HydrophobicContact CZ3-CG 4.26Å; P62-M64 HydrophobicContact CG-CE 4.32Å
63Q95.6Very high95.7Very high122 Ų12263.2 Ų63.257%0.5732%0.323SS*.EExtended strand (participates in β ladder)trans-82.1121163.3-177.21761.500108F49 I50F49-Q63 CarbonylContact C-O 3.55Å; F49-Q63 WeakPolarHBondContact CA-O 3.24Å; I50-Q63 HydrophobicContact CB-CB 4.22Å; I50-Q63 PolarHBondContact N-O 3.14Å; I50-Q63 PolarHBondContact O-N 3.06Å
64M93.6Very high95.7Very high52 Ų5265.1 Ų65.126%0.25633%0.334SS..EExtended strand (participates in β ladder)trans-99.5126.1-179.4-58.2-173.9164.500108.6L1 F49 P62 V67 Y75L1-M64 HydrophobicContact CD1-CE 3.16Å; L1-M64 HydrophobicContact CD1-SD 3.9Å; F49-M64 HydrophobicContact CD1-CB 4.4Å; F49-M64 HydrophobicContact CD1-CE 4.16Å; F49-M64 HydrophobicContact CD1-CG 3.74Å; F49-M64 HydrophobicContact CE1-CB 4.29Å; F49-M64 HydrophobicContact CE1-CE 3.65Å; F49-M64 HydrophobicContact CE1-CG 3.63Å; F49-M64 HydrophobicContact CE1-SD 3.96Å; P62-M64 HydrophobicContact CG-CE 4.32Å; M64-V67 HydrophobicContact CB-CG1 3.82Å; M64-Y75 HydrophobicContact CE-CD1 3.4Å; M64-Y75 VanDerWaalsContact CE-CD1 3.4Å; M64-Y75 HydrophobicContact CE-CD2 4.21Å; M64-Y75 HydrophobicContact CE-CE1 3.24Å; M64-Y75 HydrophobicContact CE-CE2 4.1Å; M64-Y75 HydrophobicContact CE-CG 3.88Å
65S90Very high95.7Very high40 Ų4063.1 Ų63.128%0.2832%0.324SS..  trans-134145.9179.272.30000109.2K48 V67K48-S65 CarbonylContact C-O 3.54Å; K48-S65 VanDerWaalsContact CA-O 3.23Å; K48-S65 WeakPolarHBondContact CA-O 3.44Å; K48-S65 PolarHBondContact O-N 2.97Å; K48-S65 PolarHBondContact O-OG 2.92Å; S65-V67 PolarHBondContact O-N 3.35Å
66K88.9Confident95.8Very high170 Ų17062 Ų6274%0.73932%0.315SS*.SBendtrans54.928.2178.9-52.5175.8-178.4172.60113.9
67V91.9Very high95.8Very high50 Ų5057.9 Ų57.930%0.30328%0.28SS..  trans-67.3148.2175-69.70000110.8F49 M64 S65 D71 V96F49-V67 HydrophobicContact CE1-CG1 4.39Å; F49-V67 HydrophobicContact CZ-CG1 4.45Å; M64-V67 HydrophobicContact CB-CG1 3.82Å; S65-V67 PolarHBondContact O-N 3.35Å; V67-D71 WeakPolarHBondContact CA-OD2 3.19Å; V67-D71 HydrophobicContact CB-CB 4.28Å; V67-D71 HydrophobicContact CG1-CB 4.38Å; V67-V96 HydrophobicContact CB-CG2 4.38Å; V67-V96 HydrophobicContact CG2-CG1 4.35Å; V67-V96 HydrophobicContact CG2-CG2 4.19Å
68R94.3Very high95.8Very high159 Ų15951.7 Ų51.760%0.625%0.254SS*.  trans-127.3172.3-178.4-65.1177.3-176.2-172.3-1.3109.5E70 D71 V96R68-E70 HydrophobicContact CB-CG 3.91Å; R68-E70 PolarHBondContact O-N 2.77Å; R68-E70 VanDerWaalsContact O-N 3.15Å; R68-D71 PolarHBondContact N-OD2 3.03Å; R68-D71 WeakPolarHBondContact O-CB 3.48Å; R68-D71 PolarHBondContact O-N 3.24Å; R68-V96 WeakPolarHBondContact O-CB 3.26Å
69S94.8Very high95.8Very high74 Ų7449.7 Ų49.752%0.51724%0.241SC..G310 helixtrans-54.9-34.117953.40000113.5D71 T72 V96S69-D71 PolarHBondContact O-N 3.2Å; S69-T72 VanDerWaalsContact O-CB 3.3Å; S69-T72 WeakPolarHBondContact O-CB 3.21Å; S69-T72 PolarHBondContact O-N 3.07Å; S69-T72 VanDerWaalsContact O-N 3.1Å; S69-T72 PolarHBondContact O-OG1 2.74Å; S69-V96 WeakPolarHBondContact CA-O 3.26Å
70E93Very high95.5Very high115 Ų11552.4 Ų52.454%0.53725%0.253SS..G310 helixtrans-61.5-18.4173.667.6-167.8-159.500114.5K48 R68 T72K48-E70 IonicContact NZ-OE1 3.66Å; K48-E70 PolarHBondContact NZ-OE1 3.09Å; R68-E70 HydrophobicContact CB-CG 3.91Å; R68-E70 PolarHBondContact O-N 2.77Å; R68-E70 VanDerWaalsContact O-N 3.15Å; E70-T72 VanDerWaalsContact C-N 3.29Å
71D94.9Very high94.8Very high0 Ų052.9 Ų52.90%026%0.258CS..G310 helixtrans-87.82.9177.4-57-56.5000112.2R19 K48 V67 R68 S69 A73 Y75R19-D71 IonicContact CZ-OD1 3.18Å; R19-D71 IonicContact NH1-OD1 2.78Å; R19-D71 PolarHBondContact NH1-OD1 3.04Å; R19-D71 IonicContact NH2-OD1 3.76Å; K48-D71 WeakPolarHBondContact CD-OD2 3.18Å; K48-D71 IonicContact NZ-OD1 2.82Å; K48-D71 PolarHBondContact NZ-OD1 2.83Å; K48-D71 IonicContact NZ-OD2 2.73Å; K48-D71 PolarHBondContact NZ-OD2 3.34Å; V67-D71 WeakPolarHBondContact CA-OD2 3.19Å; V67-D71 HydrophobicContact CB-CB 4.28Å; V67-D71 HydrophobicContact CG1-CB 4.38Å; R68-D71 PolarHBondContact N-OD2 3.03Å; R68-D71 WeakPolarHBondContact O-CB 3.48Å; R68-D71 PolarHBondContact O-N 3.24Å; S69-D71 PolarHBondContact O-N 3.2Å; D71-A73 PolarHBondContact O-N 2.88Å; D71-Y75 PolarHBondContact O-OH 3.13Å
72T97.1Very high93.8Very high32 Ų3259.8 Ų59.820%0.19629%0.285CS..  trans-60.8117171.3-67.10000110.6P22 S69 E70 V94 T95 V96P22-T72 WeakPolarHBondContact CD-O 3.42Å; S69-T72 VanDerWaalsContact O-CB 3.3Å; S69-T72 WeakPolarHBondContact O-CB 3.21Å; S69-T72 PolarHBondContact O-N 3.07Å; S69-T72 VanDerWaalsContact O-N 3.1Å; S69-T72 PolarHBondContact O-OG1 2.74Å; E70-T72 VanDerWaalsContact C-N 3.29Å; T72-V94 WeakPolarHBondContact CA-O 3.26Å; T72-T95 HydrophobicContact CG2-CG2 4.24Å; T72-V96 PolarHBondContact OG1-N 2.6Å; T72-V96 PolarHBondContact OG1-O 2.98Å
73A97.7Very high93.1Very high3 Ų370.1 Ų70.13%0.02533%0.325CS..EExtended strand (participates in β ladder)trans-163.6167.3-173.500000112.4R19 Q20 D71 Y75 V94R19-A73 HydrophobicContact CB-CB 3.97Å; R19-A73 HydrophobicContact CG-CB 4.49Å; Q20-A73 WeakPolarHBondContact O-CA 3.3Å; Q20-A73 WeakPolarHBondContact O-CB 3.45Å; D71-A73 PolarHBondContact O-N 2.88Å; A73-Y75 HydrophobicContact CB-CD2 4.22Å; A73-Y75 HydrophobicContact CB-CE2 3.77Å; A73-Y75 WeakPolarHBondContact O-CD2 3.34Å; A73-V94 PolarHBondContact N-O 2.75Å; A73-V94 PolarHBondContact O-N 3.16Å
74L98.3Very high92.7Very high65 Ų6567 Ų6734%0.3432%0.32SS..EExtended strand (participates in β ladder)trans-79.5132.3157.1-75.2164.9000109.1R19 Q20 Y76 T92R19-L74 CarbonylContact C-O 3.52Å; R19-L74 WeakPolarHBondContact CA-O 3.47Å; Q20-L74 HydrophobicContact CB-CB 4.5Å; Q20-L74 PolarHBondContact N-O 3.46Å; Q20-L74 PolarHBondContact O-N 3Å; L74-Y76 HydrophobicContact CB-CE2 3.69Å; L74-Y76 WeakPolarHBondContact CD1-OH 3.19Å; L74-T92 WeakPolarHBondContact CA-O 3.44Å
75Y98.4Very high92.7Very high3 Ų366.7 Ų66.71%0.01232%0.318CS..EExtended strand (participates in β ladder)trans-114.2125.1179.8-74.4-97.9000110.6L1 V18 R19 I29 F49 M64 D71 A73 G91 T92 V94L1-Y75 HydrophobicContact CD1-CG 4.46Å; V18-Y75 CarbonylContact O-C 3.58Å; V18-Y75 WeakPolarHBondContact O-CA 3.37Å; R19-Y75 HydrophobicContact CB-CD1 3.89Å; R19-Y75 HydrophobicContact CB-CE1 3.86Å; R19-Y75 HydrophobicContact CB-CG 4.31Å; I29-Y75 HydrophobicContact CD1-CD1 3.65Å; I29-Y75 HydrophobicContact CD1-CE1 3.59Å; F49-Y75 AromaticContact CE1-CE1 3.78Å; F49-Y75 HydrophobicContact CE1-CE1 3.78Å; F49-Y75 AromaticContact CZ-CE1 3.95Å; F49-Y75 HydrophobicContact CZ-CE1 3.95Å; F49-Y75 WeakPolarHBondContact CZ-OH 3.49Å; M64-Y75 HydrophobicContact CE-CD1 3.4Å; M64-Y75 VanDerWaalsContact CE-CD1 3.4Å; M64-Y75 HydrophobicContact CE-CD2 4.21Å; M64-Y75 HydrophobicContact CE-CE1 3.24Å; M64-Y75 HydrophobicContact CE-CE2 4.1Å; M64-Y75 HydrophobicContact CE-CG 3.88Å; D71-Y75 PolarHBondContact O-OH 3.13Å; A73-Y75 HydrophobicContact CB-CD2 4.22Å; A73-Y75 HydrophobicContact CB-CE2 3.77Å; A73-Y75 WeakPolarHBondContact O-CD2 3.34Å; Y75-G91 CarbonylContact O-C 3.54Å; Y75-G91 VanDerWaalsContact O-CA 3.25Å; Y75-G91 WeakPolarHBondContact O-CA 3.23Å; Y75-T92 PolarHBondContact N-O 3.09Å; Y75-T92 PolarHBondContact O-N 3Å; Y75-V94 HydrophobicContact CD2-CB 3.79Å; Y75-V94 HydrophobicContact CD2-CG2 3.53Å; Y75-V94 HydrophobicContact CE2-CB 3.71Å; Y75-V94 HydrophobicContact CE2-CG1 4.43Å; Y75-V94 HydrophobicContact CE2-CG2 3.9Å; Y75-V94 HydrophobicContact CG-CG2 4.34Å
76Y98.4Very high92.8Very high36 Ų3668.5 Ų68.514%0.14133%0.325CS..EExtended strand (participates in β ladder)trans-117.2139.2-178-51.8-90.7000109.8W17 V18 Q20 L26 L74 W88W17-Y76 CarbonylContact C-O 3.59Å; W17-Y76 WeakPolarHBondContact CA-O 3.41Å; W17-Y76 VanDerWaalsContact CE3-C 3.46Å; V18-Y76 PolarHBondContact N-O 3.12Å; V18-Y76 PolarHBondContact O-N 3.13Å; Q20-Y76 HydrophobicContact CB-CE2 3.98Å; Q20-Y76 PolarHBondContact OE1-OH 3.17Å; L26-Y76 HydrophobicContact CD2-CD2 4.21Å; L26-Y76 HydrophobicContact CD2-CE2 4.06Å; L74-Y76 HydrophobicContact CB-CE2 3.69Å; L74-Y76 WeakPolarHBondContact CD1-OH 3.19Å; Y76-W88 HydrophobicContact CG-CE3 4.34Å; Y76-W88 HydrophobicContact CG-CZ3 4.49Å
77C97.9Very high93.1Very high10 Ų1066.2 Ų66.27%0.06831%0.313CS..EExtended strand (participates in β ladder)trans-91.5147.7159.256.40000109.2C3 S16 W17 L60 G89C3-C77 HydrophobicContact CB-CB 3.38Å; C3-C77 WeakPolarHBondContact CB-SG 3.23Å; C3-C77 WeakPolarHBondContact SG-CB 3.33Å; C3-C77 CovalentContact SG-SG 2.01Å; C3-C77 PolarHBondContact SG-SG 3.26Å; S16-C77 CarbonylContact O-C 3.6Å; S16-C77 VanDerWaalsContact O-CA 3.28Å; S16-C77 WeakPolarHBondContact O-CA 3.42Å; W17-C77 HydrophobicContact CE3-CB 4.43Å; W17-C77 HydrophobicContact CH2-CB 4.06Å; W17-C77 HydrophobicContact CZ2-CB 4.12Å; W17-C77 HydrophobicContact CZ3-CB 4.22Å; L60-C77 HydrophobicContact CD2-CB 4.08Å; C77-G89 PolarHBondContact O-N 2.96Å
78A97.8Very high93.3Very high2 Ų268.8 Ų68.82%0.01732%0.317CS..EExtended strand (participates in β ladder)trans-141.9150.3176.100000111.5M15 S16 M85 Y87 W88M15-A78 CarbonylContact C-O 3.59Å; M15-A78 WeakPolarHBondContact CA-O 3.38Å; M15-A78 WeakPolarHBondContact CE-O 3.48Å; S16-A78 PolarHBondContact N-O 3.4Å; S16-A78 PolarHBondContact O-N 3.41Å; A78-M85 HydrophobicContact CB-CB 4.15Å; A78-M85 HydrophobicContact CB-CG 4.2Å; A78-M85 HydrophobicContact CB-SD 3.79Å; A78-Y87 CarbonylContact C-O 3.41Å; A78-Y87 WeakPolarHBondContact CA-O 3.46Å; A78-Y87 WeakPolarHBondContact CB-O 3.07Å; A78-W88 HydrophobicContact CB-CD2 3.85Å; A78-W88 HydrophobicContact CB-CE3 3.98Å; A78-W88 HydrophobicContact CB-CG 4.32Å; A78-W88 HydrophobicContact CB-CH2 4.44Å; A78-W88 HydrophobicContact CB-CZ2 4.31Å; A78-W88 HydrophobicContact CB-CZ3 4.28Å
79R96.9Very high93.4Very high21 Ų2162.5 Ų62.58%0.07930%0.302CS..EExtended strand (participates in β ladder)trans-90.6139170-172.9-173.578.6172.213.1109.2F8 Y13 M15 M85 D86 Y87F8-R79 HydrophobicContact CE2-CB 4.47Å; F8-R79 HydrophobicContact CE2-CG 4.04Å; F8-R79 HydrophobicContact CZ-CB 4.21Å; F8-R79 HydrophobicContact CZ-CG 4.28Å; Y13-R79 HydrophobicContact CD1-CG 4.11Å; Y13-R79 HydrophobicContact CG-CG 3.84Å; M15-R79 HydrophobicContact CE-CB 4.3Å; M15-R79 HydrophobicContact SD-CB 3.96Å; M15-R79 HydrophobicContact SD-CG 3.99Å; R79-M85 VanDerWaalsContact O-CA 3.23Å; R79-M85 WeakPolarHBondContact O-CA 3.17Å; R79-D86 IonicContact CZ-OD1 3.16Å; R79-D86 IonicContact CZ-OD2 2.69Å; R79-D86 IonicContact NE-OD1 3.4Å; R79-D86 PolarHBondContact NE-OD1 2.81Å; R79-D86 IonicContact NE-OD2 2.88Å; R79-D86 IonicContact NH2-OD1 3.42Å; R79-D86 PolarHBondContact NH2-OD1 3.06Å; R79-D86 VanDerWaalsContact NH2-OD1 3.16Å; R79-D86 IonicContact NH2-OD2 3.83Å; R79-D86 PolarHBondContact NH2-OD2 3.41Å; R79-D86 PolarHBondContact O-N 2.63Å; R79-Y87 PolarHBondContact N-O 2.95Å
80H92.4Very high93.5Very high71 Ų7168 Ų6833%0.32932%0.319SS..EExtended strand (participates in β ladder)trans-91.2120.1169.4-165.2-102.1000110.8W14W14-H80 HydrophobicContact CB-CB 3.93Å; W14-H80 PolarHBondContact O-N 3.1Å
81G83.9Confident93.7Very high10 Ų1063.7 Ų63.710%0.10331%0.306CS..  trans-88.7-164.8169.700000112.1Y83 A84G81-Y83 VanDerWaalsContact C-N 3.32Å; G81-Y83 PolarHBondContact O-N 3.42Å; G81-A84 WeakPolarHBondContact CA-O 3.12Å; G81-A84 PolarHBondContact N-O 2.98Å
82Y77.6Confident93.8Very high216 Ų21667 Ų6785%0.84733%0.326SS*.SBendtrans-66-30.1-177.4-82.1-82.1000114.3
83Y81.7Confident93.8Very high222 Ų22269.4 Ų69.487%0.87134%0.344SS*.SBendtrans-133.8-10.3-173.2-57.7-70.9000114.3G81G81-Y83 VanDerWaalsContact C-N 3.32Å; G81-Y83 PolarHBondContact O-N 3.42Å
84A88.1Confident93.8Very high56 Ų5670.7 Ų70.746%0.46335%0.352SS..SBendtrans-163.8169.5-173.800000111.4G81 D86G81-A84 WeakPolarHBondContact CA-O 3.12Å; G81-A84 PolarHBondContact N-O 2.98Å; A84-D86 PolarHBondContact O-N 2.8Å
85M92.8Very high93.7Very high45 Ų4572.9 Ų72.922%0.22237%0.368CS..EExtended strand (participates in β ladder)trans-77107.4164.3-66.3179-175.900109.9S16 V18 A78 R79 W88S16-M85 VanDerWaalsContact OG-CE 3.24Å; S16-M85 WeakPolarHBondContact OG-CE 3.35Å; V18-M85 HydrophobicContact CG2-CE 4.38Å; V18-M85 HydrophobicContact CG2-SD 3.97Å; A78-M85 HydrophobicContact CB-CB 4.15Å; A78-M85 HydrophobicContact CB-CG 4.2Å; A78-M85 HydrophobicContact CB-SD 3.79Å; R79-M85 VanDerWaalsContact O-CA 3.23Å; R79-M85 WeakPolarHBondContact O-CA 3.17Å; M85-W88 HydrophobicContact CB-CZ2 3.67Å; M85-W88 HydrophobicContact CG-CZ2 4.3Å; M85-W88 PolarHBondContact O-NE1 3.5Å; M85-W88 HydrophobicContact SD-CH2 3.88Å; M85-W88 HydrophobicContact SD-CZ2 3.68Å
86D92.1Very high93.5Very high78 Ų7874.1 Ų74.142%0.41738%0.376SS..EExtended strand (participates in β ladder)trans-104.2-14.7-169.157.1-0.1000114R79 A84R79-D86 IonicContact CZ-OD1 3.16Å; R79-D86 IonicContact CZ-OD2 2.69Å; R79-D86 IonicContact NE-OD1 3.4Å; R79-D86 PolarHBondContact NE-OD1 2.81Å; R79-D86 IonicContact NE-OD2 2.88Å; R79-D86 IonicContact NH2-OD1 3.42Å; R79-D86 PolarHBondContact NH2-OD1 3.06Å; R79-D86 VanDerWaalsContact NH2-OD1 3.16Å; R79-D86 IonicContact NH2-OD2 3.83Å; R79-D86 PolarHBondContact NH2-OD2 3.41Å; R79-D86 PolarHBondContact O-N 2.63Å; A84-D86 PolarHBondContact O-N 2.8Å
87Y94.3Very high93.1Very high122 Ų12277.4 Ų77.448%0.47840%0.404SS..EExtended strand (participates in β ladder)trans-129.3131.7172.6-73.7-102.5000110.7A78 R79A78-Y87 CarbonylContact C-O 3.41Å; A78-Y87 WeakPolarHBondContact CA-O 3.46Å; A78-Y87 WeakPolarHBondContact CB-O 3.07Å; R79-Y87 PolarHBondContact N-O 2.95Å
88W97Very high92.2Very high105 Ų10585.3 Ų85.340%0.39846%0.459SS..EExtended strand (participates in β ladder)trans-126.7138.9-176.7-69.576.7000111.2V18 L26 Y76 A78 M85V18-W88 HydrophobicContact CB-CH2 4.08Å; V18-W88 HydrophobicContact CB-CZ3 3.75Å; V18-W88 HydrophobicContact CG1-CH2 3.98Å; V18-W88 HydrophobicContact CG1-CZ3 3.88Å; V18-W88 HydrophobicContact CG2-CH2 3.74Å; V18-W88 HydrophobicContact CG2-CZ3 3.81Å; L26-W88 HydrophobicContact CD1-CH2 4.12Å; L26-W88 HydrophobicContact CD1-CZ3 4.46Å; L26-W88 HydrophobicContact CD2-CZ3 4.46Å; Y76-W88 HydrophobicContact CG-CE3 4.34Å; Y76-W88 HydrophobicContact CG-CZ3 4.49Å; A78-W88 HydrophobicContact CB-CD2 3.85Å; A78-W88 HydrophobicContact CB-CE3 3.98Å; A78-W88 HydrophobicContact CB-CG 4.32Å; A78-W88 HydrophobicContact CB-CH2 4.44Å; A78-W88 HydrophobicContact CB-CZ2 4.31Å; A78-W88 HydrophobicContact CB-CZ3 4.28Å; M85-W88 HydrophobicContact CB-CZ2 3.67Å; M85-W88 HydrophobicContact CG-CZ2 4.3Å; M85-W88 PolarHBondContact O-NE1 3.5Å; M85-W88 HydrophobicContact SD-CH2 3.88Å; M85-W88 HydrophobicContact SD-CZ2 3.68Å
89G96.9Very high91.9Very high27 Ų2789.5 Ų89.528%0.27848%0.482SS..  trans-70.2161.7165.700000111.4C77 G91C77-G89 PolarHBondContact O-N 2.96Å; G89-G91 PolarHBondContact O-N 3.2Å; G89-G91 VanDerWaalsContact O-N 3.15Å
90Q96.3Very high91.6Very high189 Ų18993.1 Ų93.188%0.88350%0.503SS*.  trans-65.3-16.9180-64.9-62.3-4100113.9
91G97Very high91.6Very high25 Ų2594.3 Ų94.326%0.25851%0.512SS..  trans87.8150.7-17700000112.9Y75 G89Y75-G91 CarbonylContact O-C 3.54Å; Y75-G91 VanDerWaalsContact O-CA 3.25Å; Y75-G91 WeakPolarHBondContact O-CA 3.23Å; G89-G91 PolarHBondContact O-N 3.2Å; G89-G91 VanDerWaalsContact O-N 3.15Å
92T97.8Very high92Very high70 Ų7099.3 Ų99.343%0.42954%0.537SS..EExtended strand (participates in β ladder)trans-128.3130.5173.7-76.50000109.7L1 L74 Y75 V94L1-T92 HydrophobicContact CD2-CG2 3.35Å; L74-T92 WeakPolarHBondContact CA-O 3.44Å; Y75-T92 PolarHBondContact N-O 3.09Å; Y75-T92 PolarHBondContact O-N 3Å; T92-V94 HydrophobicContact CG2-CG2 4.44Å
93S97.6Very high92.9Very high82 Ų8292 Ų9257%0.57352%0.517SS*.EExtended strand (participates in β ladder)trans-74.5129173.5-173.10000110.1
94V97Very high93.7Very high30 Ų3083.3 Ų83.318%0.18249%0.494CS..EExtended strand (participates in β ladder)trans-121.4123.1170.9-1780000107.5L1 T72 A73 Y75 T92 V96L1-V94 HydrophobicContact CD1-CG2 3.83Å; L1-V94 HydrophobicContact CD2-CG2 4.16Å; L1-V94 HydrophobicContact CG-CG2 4.47Å; T72-V94 WeakPolarHBondContact CA-O 3.26Å; A73-V94 PolarHBondContact N-O 2.75Å; A73-V94 PolarHBondContact O-N 3.16Å; Y75-V94 HydrophobicContact CD2-CB 3.79Å; Y75-V94 HydrophobicContact CD2-CG2 3.53Å; Y75-V94 HydrophobicContact CE2-CB 3.71Å; Y75-V94 HydrophobicContact CE2-CG1 4.43Å; Y75-V94 HydrophobicContact CE2-CG2 3.9Å; Y75-V94 HydrophobicContact CG-CG2 4.34Å; T92-V94 HydrophobicContact CG2-CG2 4.44Å; V94-V96 HydrophobicContact CG1-CG2 4.28Å
95T96.8Very high94.1Very high110 Ų11085.3 Ų85.368%0.67550%0.496SS*.  trans-111.6126.2175.9-54.90000108.8T72T72-T95 HydrophobicContact CG2-CG2 4.24Å
96V94.4Very high94.2Very high30 Ų3088.4 Ų88.418%0.18252%0.517CS..  trans-113.4116.3177-174.90000107.5V67 R68 S69 T72 V94V67-V96 HydrophobicContact CB-CG2 4.38Å; V67-V96 HydrophobicContact CG2-CG1 4.35Å; V67-V96 HydrophobicContact CG2-CG2 4.19Å; R68-V96 WeakPolarHBondContact O-CB 3.26Å; S69-V96 WeakPolarHBondContact CA-O 3.26Å; T72-V96 PolarHBondContact OG1-N 2.6Å; T72-V96 PolarHBondContact OG1-O 2.98Å; V94-V96 HydrophobicContact CG1-CG2 4.28Å
97S89.8Confident94.4Very high104 Ų10489.3 Ų89.373%0.72753%0.525SS*.  trans-94.4153.5172.657.20000110.7
98S77.8Confident94.4Very high177 Ų17786.3 Ų86.3100%1.23853%0.529SS*.  trans-69.50170.255.70000112.7

Retrieved 98 of 98 residues in 32.5 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).