X5J4P9_MOUSE Loading...

IgM heavy chain VDJ region

AlphaFold DB , UniProt , Accession X5J4P9, Species MOUSE (Mus musculus, Mouse), Gene n/a, Length 96 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
1S97.1Very high94.3Very high107 Ų10765.8 Ų65.875%0.74842%0.424SS*.  0168.20500000109.1L59S1-L59 CarbonylContact C-O 3.58Å; S1-L59 WeakPolarHBondContact CA-O 3.48Å
2C97.4Very high94.2Very high20 Ų2066.3 Ų66.314%0.13541%0.412CS..EExtended strand (participates in β ladder)trans-143.6114.9175.7163.60000109.1W16 T58 L59 C76C2-W16 HydrophobicContact CB-CH2 3.76Å; C2-W16 HydrophobicContact CB-CZ2 4Å; C2-T58 CarbonylContact O-C 3.54Å; C2-T58 WeakPolarHBondContact O-CA 3.34Å; C2-L59 HydrophobicContact CB-CB 4.47Å; C2-L59 PolarHBondContact N-O 3.17Å; C2-L59 PolarHBondContact O-N 3.23Å; C2-C76 HydrophobicContact CB-CB 3.4Å; C2-C76 WeakPolarHBondContact CB-SG 3.36Å; C2-C76 WeakPolarHBondContact SG-CB 3.42Å; C2-C76 CovalentContact SG-SG 2.01Å; C2-C76 PolarHBondContact SG-SG 2.99Å
3A97.3Very high94.3Very high80 Ų8068.1 Ų68.166%0.66141%0.406SS*.EExtended strand (participates in β ladder)trans-86.3129.4173.900000109.6
4A94.8Very high94.5Very high18 Ų1863.6 Ų63.615%0.14938%0.379CS..  trans-97.2147178.700000111.2F7 F9 N57A4-F7 HydrophobicContact CB-CE1 4Å; A4-F7 HydrophobicContact CB-CE2 4.46Å; A4-F7 HydrophobicContact CB-CZ 3.7Å; A4-F9 HydrophobicContact CB-CB 4.32Å; A4-F9 HydrophobicContact CB-CD2 3.51Å; A4-F9 HydrophobicContact CB-CE2 4.2Å; A4-F9 HydrophobicContact CB-CG 4.27Å; A4-N57 PolarHBondContact N-O 3.32Å
5S93.2Very high94.6Very high101 Ų10159.3 Ų59.371%0.70635%0.354SS*.  trans-146.5161.9173.360.90000109.9F7S5-F7 WeakPolarHBondContact O-CD1 3.47Å
6G90.9Very high94.8Very high72 Ų7256.6 Ų56.674%0.74234%0.335SS*.SBendtrans84.11178.700000115.6
7F90.1Very high94.9Very high38 Ų3853.5 Ų53.517%0.16732%0.317CS..SBendtrans-155.4164.2173.163.1-84.6000111.5A4 S5 F9 Y12 M14 Y85A4-F7 HydrophobicContact CB-CE1 4Å; A4-F7 HydrophobicContact CB-CE2 4.46Å; A4-F7 HydrophobicContact CB-CZ 3.7Å; S5-F7 WeakPolarHBondContact O-CD1 3.47Å; F7-F9 HydrophobicContact CE2-CB 4.31Å; F7-F9 HydrophobicContact CE2-CD2 4.4Å; F7-F9 PolarHBondContact O-N 2.99Å; F7-Y12 HydrophobicContact CB-CE2 4.49Å; F7-Y12 AromaticContact CD2-CD2 3.65Å; F7-Y12 HydrophobicContact CD2-CD2 3.65Å; F7-Y12 HydrophobicContact CD2-CE2 4.06Å; F7-Y12 HydrophobicContact CD2-CG 4.49Å; F7-Y12 HydrophobicContact CE2-CD2 4.18Å; F7-M14 HydrophobicContact CE2-SD 3.99Å; F7-M14 HydrophobicContact CZ-CE 4.2Å; F7-M14 HydrophobicContact CZ-SD 4.02Å; F7-Y85 HydrophobicContact CD1-CD1 4.24Å; F7-Y85 HydrophobicContact CD1-CE1 4.38Å; F7-Y85 HydrophobicContact CD1-CG 4.36Å; F7-Y85 HydrophobicContact CE1-CD1 4.33Å; F7-Y85 HydrophobicContact CE1-CG 4.27Å
8D92.8Very high95Very high79 Ų7951.7 Ų51.742%0.42230%0.304SS..  trans-74.886.1174.9-174.6-9.7000110.5G10 R11 Y12D8-G10 PolarHBondContact O-N 2.97Å; D8-G10 VanDerWaalsContact O-N 3.1Å; D8-G10 PolarHBondContact OD1-N 2.97Å; D8-R11 HydrophobicContact CB-CG 4.33Å; D8-R11 PolarHBondContact O-N 3.35Å; D8-R11 WeakPolarHBondContact OD2-CD 3.24Å; D8-R11 WeakPolarHBondContact OD2-CG 3.38Å; D8-R11 IonicContact OD2-CZ 3.66Å; D8-R11 IonicContact OD2-NE 2.84Å; D8-R11 PolarHBondContact OD2-NE 2.79Å; D8-R11 IonicContact OD2-NH2 2.74Å; D8-Y12 WeakPolarHBondContact O-CD2 3.41Å; D8-Y12 WeakPolarHBondContact O-CE2 3.33Å
9F94.8Very high95.1Very high0 Ų052.5 Ų52.50%030%0.304CS..G310 helixtrans-48.3-39.4-178.3175.3-95.9000113A4 F7 R11 Y12 M14 R52 N54 N57 L59A4-F9 HydrophobicContact CB-CB 4.32Å; A4-F9 HydrophobicContact CB-CD2 3.51Å; A4-F9 HydrophobicContact CB-CE2 4.2Å; A4-F9 HydrophobicContact CB-CG 4.27Å; F7-F9 HydrophobicContact CE2-CB 4.31Å; F7-F9 HydrophobicContact CE2-CD2 4.4Å; F7-F9 PolarHBondContact O-N 2.99Å; F9-R11 PolarHBondContact O-N 2.92Å; F9-R11 VanDerWaalsContact O-N 3.11Å; F9-Y12 PolarHBondContact O-N 3.19Å; F9-M14 HydrophobicContact CD2-CE 4.31Å; F9-M14 HydrophobicContact CD2-CG 3.98Å; F9-M14 HydrophobicContact CD2-SD 3.98Å; F9-M14 HydrophobicContact CE2-CB 4.48Å; F9-M14 HydrophobicContact CE2-CE 4.06Å; F9-M14 HydrophobicContact CE2-CG 3.51Å; F9-M14 HydrophobicContact CE2-SD 3.99Å; F9-M14 HydrophobicContact CZ-CG 4.1Å; F9-R52 VanDerWaalsContact CD1-NH2 3.33Å; F9-R52 HydrophobicContact CE1-CB 4.21Å; F9-R52 HydrophobicContact CZ-CB 4.11Å; F9-R52 PolarHBondContact O-NH2 2.83Å; F9-N54 WeakPolarHBondContact CD1-OD1 3.33Å; F9-N54 WeakPolarHBondContact CE1-OD1 3.37Å; F9-N57 HydrophobicContact CB-CB 3.89Å; F9-N57 WeakPolarHBondContact CB-OD1 3.33Å; F9-N57 HydrophobicContact CD1-CB 4.37Å; F9-N57 HydrophobicContact CG-CB 4.14Å; F9-L59 HydrophobicContact CE2-CB 4.24Å; F9-L59 HydrophobicContact CZ-CB 4.2Å
10G95Very high95.2Very high22 Ų2251.1 Ų51.123%0.22730%0.299CS..G310 helixtrans-64.5-13.1-177.600000114.7D8 P33D8-G10 PolarHBondContact O-N 2.97Å; D8-G10 VanDerWaalsContact O-N 3.1Å; D8-G10 PolarHBondContact OD1-N 2.97Å; G10-P33 WeakPolarHBondContact O-CB 3.29Å
11R93.8Very high95.2Very high187 Ų18753.6 Ų53.671%0.70632%0.317SS*.G310 helixtrans-99.2-9.8179.4-66.7-173.8-169.9-155.8-2.9114.6D8 F9D8-R11 HydrophobicContact CB-CG 4.33Å; D8-R11 PolarHBondContact O-N 3.35Å; D8-R11 WeakPolarHBondContact OD2-CD 3.24Å; D8-R11 WeakPolarHBondContact OD2-CG 3.38Å; D8-R11 IonicContact OD2-CZ 3.66Å; D8-R11 IonicContact OD2-NE 2.84Å; D8-R11 PolarHBondContact OD2-NE 2.79Å; D8-R11 IonicContact OD2-NH2 2.74Å; F9-R11 PolarHBondContact O-N 2.92Å; F9-R11 VanDerWaalsContact O-N 3.11Å
12Y93.6Very high95.1Very high71 Ų7152.8 Ų52.828%0.27833%0.325SS..SBendtrans-114148.8-172.9-60.8-83.1000112.3F7 D8 F9 R52 R78F7-Y12 HydrophobicContact CB-CE2 4.49Å; F7-Y12 AromaticContact CD2-CD2 3.65Å; F7-Y12 HydrophobicContact CD2-CD2 3.65Å; F7-Y12 HydrophobicContact CD2-CE2 4.06Å; F7-Y12 HydrophobicContact CD2-CG 4.49Å; F7-Y12 HydrophobicContact CE2-CD2 4.18Å; D8-Y12 WeakPolarHBondContact O-CD2 3.41Å; D8-Y12 WeakPolarHBondContact O-CE2 3.33Å; F9-Y12 PolarHBondContact O-N 3.19Å; Y12-R52 PolarHBondContact O-NH1 3.14Å; Y12-R78 HydrophobicContact CD1-CG 4.48Å; Y12-R78 HydrophobicContact CG-CG 4.3Å
13W95.3Very high94.9Very high90 Ų9058.9 Ų58.934%0.34135%0.35SS..  trans-62.2152.1159.4-72.765.7000109.3E30 I31 N32 T37 P79W13-E30 HydrophobicContact CE3-CB 4.25Å; W13-E30 HydrophobicContact CE3-CG 3.45Å; W13-E30 VanDerWaalsContact CE3-CG 3.45Å; W13-E30 HydrophobicContact CZ3-CG 3.59Å; W13-I31 WeakPolarHBondContact CA-O 3.34Å; W13-N32 HydrophobicContact CD2-CB 3.68Å; W13-N32 HydrophobicContact CE3-CB 3.98Å; W13-N32 HydrophobicContact CG-CB 4.36Å; W13-N32 HydrophobicContact CH2-CB 3.77Å; W13-N32 HydrophobicContact CZ2-CB 3.41Å; W13-N32 VanDerWaalsContact CZ2-CB 3.41Å; W13-N32 HydrophobicContact CZ3-CB 4.02Å; W13-T37 HydrophobicContact CH2-CG2 3.98Å; W13-P79 HydrophobicContact CB-CG 3.82Å; W13-P79 WeakPolarHBondContact O-CD 3.23Å
14M96.5Very high94.8Very high5 Ų557.7 Ų57.73%0.02535%0.345CS..EExtended strand (participates in β ladder)trans-138.7135.6180-65.3-60.6-54.400109.3F7 F9 E30 I31 L59 R78F7-M14 HydrophobicContact CE2-SD 3.99Å; F7-M14 HydrophobicContact CZ-CE 4.2Å; F7-M14 HydrophobicContact CZ-SD 4.02Å; F9-M14 HydrophobicContact CD2-CE 4.31Å; F9-M14 HydrophobicContact CD2-CG 3.98Å; F9-M14 HydrophobicContact CD2-SD 3.98Å; F9-M14 HydrophobicContact CE2-CB 4.48Å; F9-M14 HydrophobicContact CE2-CE 4.06Å; F9-M14 HydrophobicContact CE2-CG 3.51Å; F9-M14 HydrophobicContact CE2-SD 3.99Å; F9-M14 HydrophobicContact CZ-CG 4.1Å; M14-E30 CarbonylContact O-C 3.57Å; M14-E30 WeakPolarHBondContact O-CA 3.47Å; M14-E30 WeakPolarHBondContact O-CB 3.46Å; M14-I31 HydrophobicContact CB-CG2 4.41Å; M14-I31 PolarHBondContact N-O 3.09Å; M14-I31 PolarHBondContact O-N 3.22Å; M14-L59 HydrophobicContact CB-CD1 3.77Å; M14-L59 HydrophobicContact CB-CD2 3.89Å; M14-L59 HydrophobicContact CB-CG 4.36Å; M14-R78 HydrophobicContact SD-CB 4.22Å; M14-R78 HydrophobicContact SD-CG 4.29Å
15S96.6Very high94.8Very high0 Ų061.6 Ų61.60%036%0.363CS..EExtended strand (participates in β ladder)trans-117.3154.3-174-48.10000111.8G29 E30 C76 A77 P79S15-G29 CarbonylContact C-O 3.39Å; S15-G29 VanDerWaalsContact CA-O 3.27Å; S15-G29 WeakPolarHBondContact CA-O 3.1Å; S15-E30 WeakPolarHBondContact OG-CB 3.24Å; S15-C76 CarbonylContact O-C 3.59Å; S15-C76 VanDerWaalsContact O-CA 3.31Å; S15-C76 WeakPolarHBondContact O-CA 3.1Å; S15-A77 PolarHBondContact N-O 3.07Å; S15-A77 PolarHBondContact O-N 3.34Å; S15-P79 WeakPolarHBondContact OG-CB 3.33Å; S15-P79 WeakPolarHBondContact OG-CG 3.43Å
16W97.6Very high94.9Very high15 Ų1560 Ų606%0.05734%0.344CS..EExtended strand (participates in β ladder)trans-109.6139.3162.1-76.9101.1000110.1C2 I28 G29 L59 Y60 L61 Y75 C76C2-W16 HydrophobicContact CB-CH2 3.76Å; C2-W16 HydrophobicContact CB-CZ2 4Å; W16-I28 HydrophobicContact CB-CB 4.06Å; W16-I28 HydrophobicContact CB-CD1 4.21Å; W16-I28 WeakPolarHBondContact O-CB 3.35Å; W16-I28 PolarHBondContact O-N 3.15Å; W16-G29 PolarHBondContact N-O 2.86Å; W16-G29 PolarHBondContact O-N 3.49Å; W16-L59 HydrophobicContact CD2-CD2 4.25Å; W16-L59 HydrophobicContact CG-CD2 4.25Å; W16-L59 HydrophobicContact CZ2-CD2 4.12Å; W16-L59 HydrophobicContact CZ2-CG 4.23Å; W16-L59 VanDerWaalsContact NE1-CG 3.33Å; W16-Y60 PolarHBondContact NE1-O 2.96Å; W16-Y60 VanDerWaalsContact NE1-O 3.11Å; W16-L61 HydrophobicContact CB-CD1 4.26Å; W16-L61 HydrophobicContact CB-CD2 4.43Å; W16-L61 HydrophobicContact CD2-CB 3.87Å; W16-L61 HydrophobicContact CD2-CD1 4.43Å; W16-L61 HydrophobicContact CD2-CD2 4.02Å; W16-L61 HydrophobicContact CD2-CG 4.35Å; W16-L61 HydrophobicContact CE3-CB 4.45Å; W16-L61 HydrophobicContact CE3-CD2 4.14Å; W16-L61 HydrophobicContact CG-CB 4.19Å; W16-L61 HydrophobicContact CG-CD1 3.91Å; W16-L61 HydrophobicContact CG-CD2 4.14Å; W16-L61 HydrophobicContact CG-CG 4.32Å; W16-L61 HydrophobicContact CZ2-CB 3.92Å; W16-Y75 CarbonylContact C-O 3.55Å; W16-Y75 WeakPolarHBondContact CA-O 3.44Å; W16-Y75 VanDerWaalsContact CE3-C 3.45Å; W16-C76 HydrophobicContact CE3-CB 4.33Å; W16-C76 HydrophobicContact CH2-CB 4.12Å; W16-C76 HydrophobicContact CZ2-CB 4.35Å; W16-C76 HydrophobicContact CZ3-CB 4.12Å
17V96.8Very high95.1Very high4 Ų460.5 Ų60.52%0.02432%0.324CS..EExtended strand (participates in β ladder)trans-133.6146.4178-175.90000107.5L25 E26 Y75 M83 W86V17-L25 HydrophobicContact CG1-CB 3.92Å; V17-L25 HydrophobicContact CG1-CD2 3.83Å; V17-L25 HydrophobicContact CG1-CG 4.41Å; V17-E26 CarbonylContact C-O 3.43Å; V17-E26 WeakPolarHBondContact CA-O 3.46Å; V17-E26 WeakPolarHBondContact CG1-O 3.35Å; V17-Y75 PolarHBondContact N-O 3.5Å; V17-Y75 PolarHBondContact O-N 3.31Å; V17-M83 HydrophobicContact CG2-CE 3.87Å; V17-W86 HydrophobicContact CB-CH2 4.13Å; V17-W86 HydrophobicContact CB-CZ3 3.85Å; V17-W86 HydrophobicContact CG1-CH2 4Å; V17-W86 HydrophobicContact CG1-CZ3 4Å; V17-W86 HydrophobicContact CG2-CH2 3.88Å; V17-W86 HydrophobicContact CG2-CZ3 3.96Å
18R96.8Very high95.5Very high21 Ų2158.7 Ų58.78%0.07932%0.316CS..EExtended strand (participates in β ladder)trans-126.2159.5170.865.9177.8-170176.63112.6E26 I28 L44 D70 A72 L73 Y74R18-E26 HydrophobicContact CG-CB 4.16Å; R18-E26 IonicContact CZ-OE2 2.89Å; R18-E26 PolarHBondContact N-O 2.77Å; R18-E26 IonicContact NE-OE2 3.8Å; R18-E26 PolarHBondContact NE-OE2 2.87Å; R18-E26 IonicContact NH2-OE1 2.8Å; R18-E26 IonicContact NH2-OE2 2.72Å; R18-E26 PolarHBondContact NH2-OE2 2.84Å; R18-E26 PolarHBondContact O-N 2.92Å; R18-I28 HydrophobicContact CB-CD1 4.03Å; R18-I28 HydrophobicContact CB-CG1 4.41Å; R18-I28 HydrophobicContact CG-CD1 4.11Å; R18-I28 HydrophobicContact CG-CG1 4.06Å; R18-L44 VanDerWaalsContact NH2-CD2 3.31Å; R18-D70 IonicContact CZ-OD1 3.2Å; R18-D70 IonicContact NH1-OD1 2.74Å; R18-D70 PolarHBondContact NH1-OD1 2.78Å; R18-A72 HydrophobicContact CB-CB 4Å; R18-L73 CarbonylContact C-O 3.55Å; R18-L73 WeakPolarHBondContact CA-O 3.32Å; R18-L73 WeakPolarHBondContact CB-O 3.49Å; R18-Y74 HydrophobicContact CB-CD1 3.95Å; R18-Y74 HydrophobicContact CB-CE1 3.92Å; R18-Y74 HydrophobicContact CB-CG 4.31Å
19Q97.3Very high95.6Very high67 Ų6755 Ų5531%0.31330%0.296SS..EExtended strand (participates in β ladder)trans-134.4106.5172.8-169.3176.923.900109.5K23 L25 A72 L73 Y75Q19-K23 WeakPolarHBondContact CG-O 3.38Å; Q19-K23 PolarHBondContact NE2-O 2.74Å; Q19-K23 VanDerWaalsContact NE2-O 3.17Å; Q19-L25 HydrophobicContact CB-CD2 4.12Å; Q19-A72 WeakPolarHBondContact O-CA 3.33Å; Q19-A72 WeakPolarHBondContact O-CB 3.32Å; Q19-L73 PolarHBondContact N-O 2.8Å; Q19-L73 PolarHBondContact O-N 2.97Å; Q19-Y75 HydrophobicContact CB-CE2 4.08Å
20A96.1Very high95.7Very high24 Ų2456.7 Ų56.720%0.19830%0.304CS..  trans-72.7153.4172.400000110.6G22 K23 A72A20-G22 PolarHBondContact O-N 2.81Å; A20-K23 HydrophobicContact CB-CB 4.1Å; A20-K23 HydrophobicContact CB-CG 3.95Å; A20-K23 WeakPolarHBondContact O-CB 3.48Å; A20-K23 PolarHBondContact O-N 3.11Å; A20-A72 HydrophobicContact CB-CB 4.42Å
21P95Very high95.9Very high105 Ų10555.7 Ų55.768%0.68229%0.293SS*.THydrogen-bonded Turntrans-52.9126.1177.4-26.834.9000112.2K23 T71P21-K23 PolarHBondContact O-N 2.88Å; P21-T71 WeakPolarHBondContact CD-O 3.45Å
22G94.9Very high96Very high89 Ų8947.4 Ų47.492%0.91826%0.263SS*.THydrogen-bonded Turntrans70.912-17900000115.2A20A20-G22 PolarHBondContact O-N 2.81Å
23K94.8Very high96.2Very high149 Ų14945.7 Ų45.765%0.64826%0.26SS*.  trans-114.6162.2176.5-58.6-64-175.4178.10111.6Q19 A20 P21Q19-K23 WeakPolarHBondContact CG-O 3.38Å; Q19-K23 PolarHBondContact NE2-O 2.74Å; Q19-K23 VanDerWaalsContact NE2-O 3.17Å; A20-K23 HydrophobicContact CB-CB 4.1Å; A20-K23 HydrophobicContact CB-CG 3.95Å; A20-K23 WeakPolarHBondContact O-CB 3.48Å; A20-K23 PolarHBondContact O-N 3.11Å; P21-K23 PolarHBondContact O-N 2.88Å
24G94.7Very high96.2Very high54 Ų5446.7 Ų46.756%0.55727%0.272SS*.  trans-72.7177.4170.100000112.4E26G24-E26 PolarHBondContact O-N 3.08Å
25L94.5Very high96.3Very high100 Ų10049 Ų4952%0.52429%0.289SS..EExtended strand (participates in β ladder)trans-66.7129.6172.3-68.5167.2000110.1V17 Q19 Y75 W86V17-L25 HydrophobicContact CG1-CB 3.92Å; V17-L25 HydrophobicContact CG1-CD2 3.83Å; V17-L25 HydrophobicContact CG1-CG 4.41Å; Q19-L25 HydrophobicContact CB-CD2 4.12Å; L25-Y75 HydrophobicContact CD2-CD2 4.39Å; L25-Y75 HydrophobicContact CD2-CE2 4.29Å; L25-W86 HydrophobicContact CD1-CH2 3.92Å; L25-W86 HydrophobicContact CD1-CZ2 4.47Å; L25-W86 HydrophobicContact CD1-CZ3 4.49Å; L25-W86 HydrophobicContact CD2-CH2 4.41Å; L25-W86 HydrophobicContact CD2-CZ3 4.3Å
26E95.4Very high96.3Very high67 Ų6753 Ų5331%0.31332%0.317SS..EExtended strand (participates in β ladder)trans-116.8119.1175.9-175.6-176.9-164.900108.9V17 R18 G24 L44V17-E26 CarbonylContact C-O 3.43Å; V17-E26 WeakPolarHBondContact CA-O 3.46Å; V17-E26 WeakPolarHBondContact CG1-O 3.35Å; R18-E26 HydrophobicContact CG-CB 4.16Å; R18-E26 IonicContact CZ-OE2 2.89Å; R18-E26 PolarHBondContact N-O 2.77Å; R18-E26 IonicContact NE-OE2 3.8Å; R18-E26 PolarHBondContact NE-OE2 2.87Å; R18-E26 IonicContact NH2-OE1 2.8Å; R18-E26 IonicContact NH2-OE2 2.72Å; R18-E26 PolarHBondContact NH2-OE2 2.84Å; R18-E26 PolarHBondContact O-N 2.92Å; G24-E26 PolarHBondContact O-N 3.08Å; E26-L44 HydrophobicContact CG-CD1 4.39Å
27W95.9Very high96.3Very high84 Ų8455 Ų5532%0.31833%0.331SS..EExtended strand (participates in β ladder)trans-71131.9175.4-17984000110.2G29 E30 N39 T41W27-G29 VanDerWaalsContact CZ2-C 3.45Å; W27-G29 VanDerWaalsContact CZ2-CA 3.45Å; W27-E30 HydrophobicContact CH2-CG 4.45Å; W27-E30 HydrophobicContact CZ2-CB 3.88Å; W27-E30 HydrophobicContact CZ2-CG 3.62Å; W27-N39 HydrophobicContact CH2-CB 3.72Å; W27-N39 HydrophobicContact CZ2-CB 4.34Å; W27-T41 VanDerWaalsContact CE3-OG1 3.29Å; W27-T41 WeakPolarHBondContact O-CB 3.31Å; W27-T41 PolarHBondContact O-OG1 2.85Å
28I96.7Very high96.4Very high0 Ų057.7 Ų57.70%035%0.345CS..EExtended strand (participates in β ladder)trans-90.8-46.1178.9-61.8-179.7000110.2W16 R18 Y40 T41 L44 F48 L61 Y74W16-I28 HydrophobicContact CB-CB 4.06Å; W16-I28 HydrophobicContact CB-CD1 4.21Å; W16-I28 WeakPolarHBondContact O-CB 3.35Å; W16-I28 PolarHBondContact O-N 3.15Å; R18-I28 HydrophobicContact CB-CD1 4.03Å; R18-I28 HydrophobicContact CB-CG1 4.41Å; R18-I28 HydrophobicContact CG-CD1 4.11Å; R18-I28 HydrophobicContact CG-CG1 4.06Å; I28-Y40 WeakPolarHBondContact O-CA 3.39Å; I28-T41 PolarHBondContact O-N 2.82Å; I28-L44 HydrophobicContact CB-CD1 4.46Å; I28-L44 HydrophobicContact CG1-CD1 4.12Å; I28-F48 HydrophobicContact CD1-CD2 4.45Å; I28-F48 HydrophobicContact CD1-CE2 4.43Å; I28-F48 HydrophobicContact CG2-CB 4.12Å; I28-F48 HydrophobicContact CG2-CD2 3.64Å; I28-F48 HydrophobicContact CG2-CE2 4.44Å; I28-F48 HydrophobicContact CG2-CG 4.11Å; I28-L61 HydrophobicContact CD1-CD2 4Å; I28-L61 HydrophobicContact CG2-CD1 4.38Å; I28-Y74 HydrophobicContact CD1-CD1 3.65Å; I28-Y74 HydrophobicContact CD1-CE1 3.51Å
29G96.6Very high96.4Very high0 Ų059.8 Ų59.80%036%0.358CS..EExtended strand (participates in β ladder)trans166.1176.4-172.600000112.1S15 W16 W27 N39 I50S15-G29 CarbonylContact C-O 3.39Å; S15-G29 VanDerWaalsContact CA-O 3.27Å; S15-G29 WeakPolarHBondContact CA-O 3.1Å; W16-G29 PolarHBondContact N-O 2.86Å; W16-G29 PolarHBondContact O-N 3.49Å; W27-G29 VanDerWaalsContact CZ2-C 3.45Å; W27-G29 VanDerWaalsContact CZ2-CA 3.45Å; G29-N39 CarbonylContact C-O 3.54Å; G29-N39 WeakPolarHBondContact CA-O 3.48Å; G29-I50 VanDerWaalsContact C-CD1 3.4Å
30E96.7Very high96.4Very high36 Ų3658.7 Ų58.717%0.16835%0.351CS..EExtended strand (participates in β ladder)trans-148.9157.6177.771.6-174.816400111.9W13 M14 S15 W27 I38 N39W13-E30 HydrophobicContact CE3-CB 4.25Å; W13-E30 HydrophobicContact CE3-CG 3.45Å; W13-E30 VanDerWaalsContact CE3-CG 3.45Å; W13-E30 HydrophobicContact CZ3-CG 3.59Å; M14-E30 CarbonylContact O-C 3.57Å; M14-E30 WeakPolarHBondContact O-CA 3.47Å; M14-E30 WeakPolarHBondContact O-CB 3.46Å; S15-E30 WeakPolarHBondContact OG-CB 3.24Å; W27-E30 HydrophobicContact CH2-CG 4.45Å; W27-E30 HydrophobicContact CZ2-CB 3.88Å; W27-E30 HydrophobicContact CZ2-CG 3.62Å; E30-I38 VanDerWaalsContact O-CA 3.32Å; E30-I38 WeakPolarHBondContact O-CA 3.23Å; E30-I38 VanDerWaalsContact O-CG2 3.26Å; E30-I38 WeakPolarHBondContact O-CG2 3.02Å; E30-N39 HydrophobicContact CG-CB 4.18Å; E30-N39 PolarHBondContact N-O 2.98Å; E30-N39 PolarHBondContact O-N 2.74Å; E30-N39 PolarHBondContact OE1-ND2 3.1Å
31I97.8Very high96.4Very high2 Ų259 Ų591%0.0135%0.35CS..EExtended strand (participates in β ladder)trans-127.3136.4179.6-174.8161.4000110.1W13 M14 I38 I50 R52 L59W13-I31 WeakPolarHBondContact CA-O 3.34Å; M14-I31 HydrophobicContact CB-CG2 4.41Å; M14-I31 PolarHBondContact N-O 3.09Å; M14-I31 PolarHBondContact O-N 3.22Å; I31-I38 HydrophobicContact CB-CG1 4.41Å; I31-I38 HydrophobicContact CB-CG2 4.48Å; I31-I38 HydrophobicContact CD1-CD1 3.92Å; I31-I38 HydrophobicContact CD1-CG1 3.96Å; I31-I38 HydrophobicContact CG1-CD1 4.49Å; I31-I38 HydrophobicContact CG1-CG1 3.98Å; I31-I50 HydrophobicContact CB-CG2 3.86Å; I31-I50 HydrophobicContact CG2-CG2 3.64Å; I31-R52 HydrophobicContact CD1-CG 3.98Å; I31-R52 HydrophobicContact CG1-CG 4.43Å; I31-R52 HydrophobicContact CG2-CB 4.49Å; I31-L59 HydrophobicContact CG2-CD1 3.51Å
32N96.8Very high96.3Very high13 Ų1359.5 Ų59.57%0.0735%0.353CS..  trans-77.4167.4178.776.6-24.6000112.1W13 D34 S35 S36 T37 R52W13-N32 HydrophobicContact CD2-CB 3.68Å; W13-N32 HydrophobicContact CE3-CB 3.98Å; W13-N32 HydrophobicContact CG-CB 4.36Å; W13-N32 HydrophobicContact CH2-CB 3.77Å; W13-N32 HydrophobicContact CZ2-CB 3.41Å; W13-N32 VanDerWaalsContact CZ2-CB 3.41Å; W13-N32 HydrophobicContact CZ3-CB 4.02Å; N32-D34 PolarHBondContact ND2-OD1 2.61Å; N32-D34 PolarHBondContact O-N 3.46Å; N32-D34 PolarHBondContact OD1-OD1 2.84Å; N32-D34 VanDerWaalsContact OD1-OD1 3.11Å; N32-S35 PolarHBondContact O-N 2.8Å; N32-S35 VanDerWaalsContact OD1-C 3.3Å; N32-S35 VanDerWaalsContact OD1-CA 3.25Å; N32-S35 WeakPolarHBondContact OD1-CA 3.31Å; N32-S35 PolarHBondContact OD1-N 2.89Å; N32-S35 VanDerWaalsContact OD1-N 3.08Å; N32-S36 PolarHBondContact ND2-OG 2.74Å; N32-S36 PolarHBondContact OD1-N 2.72Å; N32-T37 PolarHBondContact N-O 2.74Å; N32-T37 VanDerWaalsContact N-O 3.12Å; N32-T37 PolarHBondContact ND2-N 2.85Å; N32-T37 PolarHBondContact OD1-N 2.63Å; N32-T37 PolarHBondContact OD1-O 3.31Å; N32-T37 VanDerWaalsContact OD1-O 3.09Å; N32-R52 WeakPolarHBondContact O-CD 3.35Å; N32-R52 PolarHBondContact O-NH1 2.83Å
33P97.1Very high96.2Very high34 Ų3459.1 Ų59.122%0.22134%0.337CS..THydrogen-bonded Turntrans-48.6-45.5-178.5-38.342.9000116.7G10 R52 N54G10-P33 WeakPolarHBondContact O-CB 3.29Å; P33-R52 VanDerWaalsContact CA-NH1 3.32Å; P33-N54 PolarHBondContact O-ND2 3.11Å
34D96.7Very high96.1Very high111 Ų11152.2 Ų52.259%0.59431%0.307SS*.THydrogen-bonded Turntrans-93.93.2-17566.96.2000113.4N32 S36N32-D34 PolarHBondContact ND2-OD1 2.61Å; N32-D34 PolarHBondContact O-N 3.46Å; N32-D34 PolarHBondContact OD1-OD1 2.84Å; N32-D34 VanDerWaalsContact OD1-OD1 3.11Å; D34-S36 VanDerWaalsContact CG-OG 3.3Å; D34-S36 PolarHBondContact O-N 2.9Å; D34-S36 VanDerWaalsContact OD1-CB 3.26Å; D34-S36 WeakPolarHBondContact OD1-CB 3.36Å; D34-S36 PolarHBondContact OD1-N 2.01Å; D34-S36 PolarHBondContact OD1-OG 2.95Å; D34-S36 PolarHBondContact OD2-OG 3.04Å
35S97.4Very high95.9Very high54 Ų5455.7 Ų55.738%0.37831%0.307SS..SBendtrans62.211-177.8-46.70000115.4N32 T37 R52N32-S35 PolarHBondContact O-N 2.8Å; N32-S35 VanDerWaalsContact OD1-C 3.3Å; N32-S35 VanDerWaalsContact OD1-CA 3.25Å; N32-S35 WeakPolarHBondContact OD1-CA 3.31Å; N32-S35 PolarHBondContact OD1-N 2.89Å; N32-S35 VanDerWaalsContact OD1-N 3.08Å; S35-T37 VanDerWaalsContact C-N 3.28Å; S35-T37 PolarHBondContact O-N 2.86Å; S35-R52 WeakPolarHBondContact OG-CD 3.44Å; S35-R52 VanDerWaalsContact OG-CG 3.23Å; S35-R52 WeakPolarHBondContact OG-CG 3.44Å
36S97.7Very high95.8Very high85 Ų8556.9 Ų56.959%0.59431%0.314SS*.SBendtrans-71.9-23.2177.764.40000113N32 D34N32-S36 PolarHBondContact ND2-OG 2.74Å; N32-S36 PolarHBondContact OD1-N 2.72Å; D34-S36 VanDerWaalsContact CG-OG 3.3Å; D34-S36 PolarHBondContact O-N 2.9Å; D34-S36 VanDerWaalsContact OD1-CB 3.26Å; D34-S36 WeakPolarHBondContact OD1-CB 3.36Å; D34-S36 PolarHBondContact OD1-N 2.01Å; D34-S36 PolarHBondContact OD1-OG 2.95Å; D34-S36 PolarHBondContact OD2-OG 3.04Å
37T97.8Very high95.8Very high57 Ų5755 Ų5535%0.3531%0.305SS..  trans-129.2131.2-178.5-550000110.8W13 N32 S35W13-T37 HydrophobicContact CH2-CG2 3.98Å; N32-T37 PolarHBondContact N-O 2.74Å; N32-T37 VanDerWaalsContact N-O 3.12Å; N32-T37 PolarHBondContact ND2-N 2.85Å; N32-T37 PolarHBondContact OD1-N 2.63Å; N32-T37 PolarHBondContact OD1-O 3.31Å; N32-T37 VanDerWaalsContact OD1-O 3.09Å; S35-T37 VanDerWaalsContact C-N 3.28Å; S35-T37 PolarHBondContact O-N 2.86Å
38I97.6Very high95.8Very high60 Ų6051 Ų5131%0.30829%0.29SS..EExtended strand (participates in β ladder)trans-132.3121.2172.3-44.5178.2000108.7E30 I31 Y40 I50E30-I38 VanDerWaalsContact O-CA 3.32Å; E30-I38 WeakPolarHBondContact O-CA 3.23Å; E30-I38 VanDerWaalsContact O-CG2 3.26Å; E30-I38 WeakPolarHBondContact O-CG2 3.02Å; I31-I38 HydrophobicContact CB-CG1 4.41Å; I31-I38 HydrophobicContact CB-CG2 4.48Å; I31-I38 HydrophobicContact CD1-CD1 3.92Å; I31-I38 HydrophobicContact CD1-CG1 3.96Å; I31-I38 HydrophobicContact CG1-CD1 4.49Å; I31-I38 HydrophobicContact CG1-CG1 3.98Å; I38-Y40 HydrophobicContact CB-CE2 3.83Å; I38-Y40 HydrophobicContact CG2-CD2 3.97Å; I38-Y40 HydrophobicContact CG2-CE1 4.37Å; I38-Y40 HydrophobicContact CG2-CE2 3.24Å; I38-Y40 VanDerWaalsContact CG2-CZ 3.48Å; I38-I50 HydrophobicContact CG2-CB 4.16Å; I38-I50 HydrophobicContact CG2-CD1 4.43Å
39N96.8Very high95.8Very high65 Ų6555 Ų5535%0.34831%0.31SS..EExtended strand (participates in β ladder)trans-100.7146.2174.6-60.3-39.2000109.4W27 G29 E30W27-N39 HydrophobicContact CH2-CB 3.72Å; W27-N39 HydrophobicContact CZ2-CB 4.34Å; G29-N39 CarbonylContact C-O 3.54Å; G29-N39 WeakPolarHBondContact CA-O 3.48Å; E30-N39 HydrophobicContact CG-CB 4.18Å; E30-N39 PolarHBondContact N-O 2.98Å; E30-N39 PolarHBondContact O-N 2.74Å; E30-N39 PolarHBondContact OE1-ND2 3.1Å
40Y96.9Very high95.8Very high43 Ų4355.1 Ų55.117%0.16931%0.311CS..EExtended strand (participates in β ladder)trans-136.7153.4-179.1-70.9-88000110.8I28 I38 P42 K45 F48 I50I28-Y40 WeakPolarHBondContact O-CA 3.39Å; I38-Y40 HydrophobicContact CB-CE2 3.83Å; I38-Y40 HydrophobicContact CG2-CD2 3.97Å; I38-Y40 HydrophobicContact CG2-CE1 4.37Å; I38-Y40 HydrophobicContact CG2-CE2 3.24Å; I38-Y40 VanDerWaalsContact CG2-CZ 3.48Å; Y40-P42 WeakPolarHBondContact O-CD 3.39Å; Y40-K45 HydrophobicContact CD2-CD 4.35Å; Y40-K45 HydrophobicContact CD2-CG 3.94Å; Y40-K45 HydrophobicContact CE2-CG 4.47Å; Y40-K45 HydrophobicContact CG-CB 4.09Å; Y40-K45 HydrophobicContact CG-CG 3.98Å; Y40-F48 WeakPolarHBondContact CE1-O 3.27Å; Y40-I50 HydrophobicContact CD1-CD1 4.33Å; Y40-I50 HydrophobicContact CE1-CD1 3.84Å; Y40-I50 HydrophobicContact CE1-CG1 3.83Å; Y40-I50 PolarHBondContact OH-N 2.92Å
41T95.8Very high95.9Very high30 Ų3055.9 Ų55.918%0.18432%0.32CS..  trans-65.4123.9156.8-67.70000108.5W27 I28 S43 L44 K45W27-T41 VanDerWaalsContact CE3-OG1 3.29Å; W27-T41 WeakPolarHBondContact O-CB 3.31Å; W27-T41 PolarHBondContact O-OG1 2.85Å; I28-T41 PolarHBondContact O-N 2.82Å; T41-S43 VanDerWaalsContact C-N 3.27Å; T41-S43 WeakPolarHBondContact CG2-OG 3.43Å; T41-S43 PolarHBondContact O-N 3.49Å; T41-S43 VanDerWaalsContact O-N 3.14Å; T41-L44 HydrophobicContact CG2-CD1 4.32Å; T41-L44 HydrophobicContact CG2-CG 4.17Å; T41-L44 PolarHBondContact O-N 2.89Å; T41-K45 PolarHBondContact O-N 3.07Å
42P94.4Very high95.9Very high116 Ų11657 Ų5775%0.75332%0.324SS*.THydrogen-bonded Turntrans-53.6-39.3-171.5-30.936.1000114.8Y40 L44Y40-P42 WeakPolarHBondContact O-CD 3.39Å; P42-L44 PolarHBondContact O-N 3.26Å
43S91.6Very high96Very high82 Ų8258.3 Ų58.357%0.57333%0.331SS*.THydrogen-bonded Turntrans-68.8-15.6179.353.90000114.4T41T41-S43 VanDerWaalsContact C-N 3.27Å; T41-S43 WeakPolarHBondContact CG2-OG 3.43Å; T41-S43 PolarHBondContact O-N 3.49Å; T41-S43 VanDerWaalsContact O-N 3.14Å
44L92.4Very high96Very high4 Ų459.7 Ų59.72%0.02134%0.337CS..THydrogen-bonded Turntrans-110.9-12.7-172.7-57.6-174.5000113.6R18 E26 I28 T41 P42 D46 K47 F48R18-L44 VanDerWaalsContact NH2-CD2 3.31Å; E26-L44 HydrophobicContact CG-CD1 4.39Å; I28-L44 HydrophobicContact CB-CD1 4.46Å; I28-L44 HydrophobicContact CG1-CD1 4.12Å; T41-L44 HydrophobicContact CG2-CD1 4.32Å; T41-L44 HydrophobicContact CG2-CG 4.17Å; T41-L44 PolarHBondContact O-N 2.89Å; P42-L44 PolarHBondContact O-N 3.26Å; L44-D46 VanDerWaalsContact C-N 3.27Å; L44-D46 PolarHBondContact O-N 3.45Å; L44-K47 PolarHBondContact O-N 2.9Å; L44-K47 VanDerWaalsContact O-N 3.07Å; L44-F48 HydrophobicContact CB-CD2 3.94Å; L44-F48 HydrophobicContact CB-CE2 4.17Å; L44-F48 HydrophobicContact CD1-CE2 4.45Å; L44-F48 HydrophobicContact CD2-CE2 4.25Å; L44-F48 PolarHBondContact O-N 3.23Å
45K91.3Very high96Very high126 Ų12659 Ų5955%0.54835%0.346SS..THydrogen-bonded Turntrans-57.3-35.1-175.7-175.9179.4176.4-177.10113.8Y40 T41 K47Y40-K45 HydrophobicContact CD2-CD 4.35Å; Y40-K45 HydrophobicContact CD2-CG 3.94Å; Y40-K45 HydrophobicContact CE2-CG 4.47Å; Y40-K45 HydrophobicContact CG-CB 4.09Å; Y40-K45 HydrophobicContact CG-CG 3.98Å; T41-K45 PolarHBondContact O-N 3.07Å; K45-K47 VanDerWaalsContact C-N 3.29Å; K45-K47 PolarHBondContact O-N 3.27Å
46D92.7Very high96Very high126 Ų12662.7 Ų62.767%0.67436%0.355SS*.THydrogen-bonded Turntrans-81.1-10.5-177.9-67-25.1000113.7L44L44-D46 VanDerWaalsContact C-N 3.27Å; L44-D46 PolarHBondContact O-N 3.45Å
47K94.9Very high96Very high28 Ų2861.7 Ų61.712%0.12234%0.344CS..THydrogen-bonded Turntrans-100.1-33.5-177-60.2-173.8178.3-169.10112.5L44 K45 S64 E69 D70L44-K47 PolarHBondContact O-N 2.9Å; L44-K47 VanDerWaalsContact O-N 3.07Å; K45-K47 VanDerWaalsContact C-N 3.29Å; K45-K47 PolarHBondContact O-N 3.27Å; K47-S64 PolarHBondContact O-N 3.02Å; K47-E69 IonicContact NZ-OE1 3.58Å; K47-E69 PolarHBondContact NZ-OE1 2.82Å; K47-D70 WeakPolarHBondContact CD-OD2 3.17Å; K47-D70 VanDerWaalsContact NZ-CG 3.25Å; K47-D70 IonicContact NZ-OD1 2.75Å; K47-D70 PolarHBondContact NZ-OD1 2.8Å; K47-D70 IonicContact NZ-OD2 2.74Å; K47-D70 PolarHBondContact NZ-OD2 3.11Å
48F95.9Very high96Very high0 Ų059.7 Ų59.70%033%0.331CS..EExtended strand (participates in β ladder)trans-123137.6-170.6-56.1-57.2000112.4I28 Y40 L44 L61 Q62 M63 V66 Y74I28-F48 HydrophobicContact CD1-CD2 4.45Å; I28-F48 HydrophobicContact CD1-CE2 4.43Å; I28-F48 HydrophobicContact CG2-CB 4.12Å; I28-F48 HydrophobicContact CG2-CD2 3.64Å; I28-F48 HydrophobicContact CG2-CE2 4.44Å; I28-F48 HydrophobicContact CG2-CG 4.11Å; Y40-F48 WeakPolarHBondContact CE1-O 3.27Å; L44-F48 HydrophobicContact CB-CD2 3.94Å; L44-F48 HydrophobicContact CB-CE2 4.17Å; L44-F48 HydrophobicContact CD1-CE2 4.45Å; L44-F48 HydrophobicContact CD2-CE2 4.25Å; L44-F48 PolarHBondContact O-N 3.23Å; F48-L61 HydrophobicContact CB-CD1 3.79Å; F48-L61 HydrophobicContact CB-CG 4.47Å; F48-L61 HydrophobicContact CD1-CD1 4.47Å; F48-L61 HydrophobicContact CD1-CD2 4.36Å; F48-L61 HydrophobicContact CD1-CG 4.32Å; F48-L61 HydrophobicContact CG-CD1 4.26Å; F48-Q62 WeakPolarHBondContact CA-O 3.33Å; F48-M63 HydrophobicContact CD1-CB 4.13Å; F48-M63 HydrophobicContact CD1-CE 4.36Å; F48-M63 HydrophobicContact CD1-CG 3.75Å; F48-M63 HydrophobicContact CE1-CB 4.12Å; F48-M63 HydrophobicContact CE1-CE 3.5Å; F48-M63 HydrophobicContact CE1-CG 3.79Å; F48-M63 HydrophobicContact CE1-SD 4.48Å; F48-M63 HydrophobicContact CZ-CE 4.24Å; F48-V66 HydrophobicContact CE1-CG1 3.77Å; F48-V66 HydrophobicContact CZ-CG1 4.31Å; F48-Y74 HydrophobicContact CE1-CE1 4.28Å; F48-Y74 HydrophobicContact CZ-CE1 4.15Å; F48-Y74 WeakPolarHBondContact CZ-OH 3.39Å
49I96.6Very high96.1Very high84 Ų8456.8 Ų56.843%0.43132%0.316SS..EExtended strand (participates in β ladder)trans-118.3120.1172.6-57.6170.7000107.6Q62I49-Q62 HydrophobicContact CB-CB 4.24Å; I49-Q62 PolarHBondContact N-O 3.24Å; I49-Q62 PolarHBondContact O-N 2.78Å
50I97.9Very high96.2Very high2 Ų257.3 Ų57.31%0.0131%0.314CS..EExtended strand (participates in β ladder)trans-92.5134.4175.6-57.8173.5000108.6G29 I31 I38 Y40 L59 L61G29-I50 VanDerWaalsContact C-CD1 3.4Å; I31-I50 HydrophobicContact CB-CG2 3.86Å; I31-I50 HydrophobicContact CG2-CG2 3.64Å; I38-I50 HydrophobicContact CG2-CB 4.16Å; I38-I50 HydrophobicContact CG2-CD1 4.43Å; Y40-I50 HydrophobicContact CD1-CD1 4.33Å; Y40-I50 HydrophobicContact CE1-CD1 3.84Å; Y40-I50 HydrophobicContact CE1-CG1 3.83Å; Y40-I50 PolarHBondContact OH-N 2.92Å; I50-L59 HydrophobicContact CG2-CD1 4.06Å; I50-L61 HydrophobicContact CG1-CD1 3.76Å
51S98.2Very high96.2Very high52 Ų5256.4 Ų56.436%0.36431%0.312SS..EExtended strand (participates in β ladder)trans-146.6167.3171.563.10000110.4Y60S51-Y60 PolarHBondContact N-O 2.84Å; S51-Y60 PolarHBondContact O-N 2.98Å; S51-Y60 WeakPolarHBondContact OG-CB 2.98Å
52R98.4Very high96.3Very high26 Ų2660.3 Ų60.310%0.09833%0.328CS..EExtended strand (participates in β ladder)trans-143.4153.4-177.263.4-175-65.7158.22.6111.8F9 Y12 I31 N32 P33 S35 N54 T58 L59F9-R52 VanDerWaalsContact CD1-NH2 3.33Å; F9-R52 HydrophobicContact CE1-CB 4.21Å; F9-R52 HydrophobicContact CZ-CB 4.11Å; F9-R52 PolarHBondContact O-NH2 2.83Å; Y12-R52 PolarHBondContact O-NH1 3.14Å; I31-R52 HydrophobicContact CD1-CG 3.98Å; I31-R52 HydrophobicContact CG1-CG 4.43Å; I31-R52 HydrophobicContact CG2-CB 4.49Å; N32-R52 WeakPolarHBondContact O-CD 3.35Å; N32-R52 PolarHBondContact O-NH1 2.83Å; P33-R52 VanDerWaalsContact CA-NH1 3.32Å; S35-R52 WeakPolarHBondContact OG-CD 3.44Å; S35-R52 VanDerWaalsContact OG-CG 3.23Å; S35-R52 WeakPolarHBondContact OG-CG 3.44Å; R52-N54 PolarHBondContact NE-OD1 3.26Å; R52-N54 PolarHBondContact NH2-OD1 2.76Å; R52-T58 CarbonylContact C-O 3.56Å; R52-T58 WeakPolarHBondContact CA-O 3.37Å; R52-L59 HydrophobicContact CB-CD1 4.17Å
53D98.1Very high96.3Very high39 Ų3957.6 Ų57.621%0.20931%0.306CS..EExtended strand (participates in β ladder)trans-125.9107.2170.6-176-24.8000108.3A55 K56 N57 T58 Y60D53-A55 WeakPolarHBondContact OD1-CB 3.43Å; D53-A55 PolarHBondContact OD1-N 3.18Å; D53-K56 HydrophobicContact CB-CB 4.22Å; D53-K56 PolarHBondContact O-N 2.9Å; D53-K56 PolarHBondContact OD1-N 2.83Å; D53-K56 VanDerWaalsContact OD1-N 3.1Å; D53-K56 VanDerWaalsContact OD2-CD 3.24Å; D53-K56 WeakPolarHBondContact OD2-CD 3.48Å; D53-K56 VanDerWaalsContact OD2-CE 3.3Å; D53-K56 WeakPolarHBondContact OD2-CE 3.4Å; D53-K56 WeakPolarHBondContact OD2-CG 2.97Å; D53-K56 IonicContact OD2-NZ 3.79Å; D53-K56 PolarHBondContact OD2-NZ 2.96Å; D53-N57 PolarHBondContact O-N 2.96Å; D53-T58 PolarHBondContact N-O 2.79Å; D53-T58 PolarHBondContact O-N 3.11Å; D53-Y60 HydrophobicContact CB-CE2 3.89Å
54N97.4Very high96.2Very high64 Ų6457 Ų5734%0.34230%0.302SS..THydrogen-bonded Turntrans-72.1-29.4-178.4-71.6-17.5000112.4F9 P33 R52 K56 N57F9-N54 WeakPolarHBondContact CD1-OD1 3.33Å; F9-N54 WeakPolarHBondContact CE1-OD1 3.37Å; P33-N54 PolarHBondContact O-ND2 3.11Å; R52-N54 PolarHBondContact NE-OD1 3.26Å; R52-N54 PolarHBondContact NH2-OD1 2.76Å; N54-K56 PolarHBondContact O-N 3.06Å; N54-N57 PolarHBondContact O-N 2.91Å; N54-N57 PolarHBondContact O-OD1 3.36Å
55A96.6Very high96.1Very high97 Ų9763.6 Ų63.680%0.80233%0.33SS*.THydrogen-bonded Turntrans-68.9-28.617700000111.6D53D53-A55 WeakPolarHBondContact OD1-CB 3.43Å; D53-A55 PolarHBondContact OD1-N 3.18Å
56K97.7Very high96.2Very high130 Ų13059.9 Ų59.957%0.56532%0.318SS*.THydrogen-bonded Turntrans-99.73177-60.8-175.5-167.9120.40114.1D53 N54 T58D53-K56 HydrophobicContact CB-CB 4.22Å; D53-K56 PolarHBondContact O-N 2.9Å; D53-K56 PolarHBondContact OD1-N 2.83Å; D53-K56 VanDerWaalsContact OD1-N 3.1Å; D53-K56 VanDerWaalsContact OD2-CD 3.24Å; D53-K56 WeakPolarHBondContact OD2-CD 3.48Å; D53-K56 VanDerWaalsContact OD2-CE 3.3Å; D53-K56 WeakPolarHBondContact OD2-CE 3.4Å; D53-K56 WeakPolarHBondContact OD2-CG 2.97Å; D53-K56 IonicContact OD2-NZ 3.79Å; D53-K56 PolarHBondContact OD2-NZ 2.96Å; N54-K56 PolarHBondContact O-N 3.06Å; K56-T58 PolarHBondContact O-N 3.05Å; K56-T58 VanDerWaalsContact O-N 3.11Å; K56-T58 PolarHBondContact O-OG1 2.91Å
57N97.3Very high96.2Very high65 Ų6561.4 Ų61.435%0.34832%0.315SS..THydrogen-bonded Turntrans47.138.9-171.9-61.1-39.4000113.1A4 F9 D53 N54A4-N57 PolarHBondContact N-O 3.32Å; F9-N57 HydrophobicContact CB-CB 3.89Å; F9-N57 WeakPolarHBondContact CB-OD1 3.33Å; F9-N57 HydrophobicContact CD1-CB 4.37Å; F9-N57 HydrophobicContact CG-CB 4.14Å; D53-N57 PolarHBondContact O-N 2.96Å; N54-N57 PolarHBondContact O-N 2.91Å; N54-N57 PolarHBondContact O-OD1 3.36Å
58T98.3Very high96.2Very high14 Ų1463.6 Ų63.69%0.08633%0.333CS..EExtended strand (participates in β ladder)trans-122.4131.9-169-60.90000111.9C2 R52 D53 K56 Y60C2-T58 CarbonylContact O-C 3.54Å; C2-T58 WeakPolarHBondContact O-CA 3.34Å; R52-T58 CarbonylContact C-O 3.56Å; R52-T58 WeakPolarHBondContact CA-O 3.37Å; D53-T58 PolarHBondContact N-O 2.79Å; D53-T58 PolarHBondContact O-N 3.11Å; K56-T58 PolarHBondContact O-N 3.05Å; K56-T58 VanDerWaalsContact O-N 3.11Å; K56-T58 PolarHBondContact O-OG1 2.91Å; T58-Y60 HydrophobicContact CG2-CD1 4.4Å; T58-Y60 HydrophobicContact CG2-CD2 4.27Å; T58-Y60 HydrophobicContact CG2-CE1 3.78Å; T58-Y60 HydrophobicContact CG2-CE2 3.64Å; T58-Y60 WeakPolarHBondContact CG2-OH 3.2Å
59L98.4Very high96.1Very high0 Ų069.1 Ų69.10%036%0.359CS..EExtended strand (participates in β ladder)trans-98.4142171.5-170.371.3000110.4S1 C2 F9 M14 W16 I31 I50 R52 C76S1-L59 CarbonylContact C-O 3.58Å; S1-L59 WeakPolarHBondContact CA-O 3.48Å; C2-L59 HydrophobicContact CB-CB 4.47Å; C2-L59 PolarHBondContact N-O 3.17Å; C2-L59 PolarHBondContact O-N 3.23Å; F9-L59 HydrophobicContact CE2-CB 4.24Å; F9-L59 HydrophobicContact CZ-CB 4.2Å; M14-L59 HydrophobicContact CB-CD1 3.77Å; M14-L59 HydrophobicContact CB-CD2 3.89Å; M14-L59 HydrophobicContact CB-CG 4.36Å; W16-L59 HydrophobicContact CD2-CD2 4.25Å; W16-L59 HydrophobicContact CG-CD2 4.25Å; W16-L59 HydrophobicContact CZ2-CD2 4.12Å; W16-L59 HydrophobicContact CZ2-CG 4.23Å; W16-L59 VanDerWaalsContact NE1-CG 3.33Å; I31-L59 HydrophobicContact CG2-CD1 3.51Å; I50-L59 HydrophobicContact CG2-CD1 4.06Å; R52-L59 HydrophobicContact CB-CD1 4.17Å; L59-C76 HydrophobicContact CD2-CB 4.04Å
60Y98.5Very high96Very high75 Ų7565.2 Ų65.229%0.29434%0.339SS..EExtended strand (participates in β ladder)trans-122.9146.5179.6-60-86.8000110.9W16 S51 D53 T58W16-Y60 PolarHBondContact NE1-O 2.96Å; W16-Y60 VanDerWaalsContact NE1-O 3.11Å; S51-Y60 PolarHBondContact N-O 2.84Å; S51-Y60 PolarHBondContact O-N 2.98Å; S51-Y60 WeakPolarHBondContact OG-CB 2.98Å; D53-Y60 HydrophobicContact CB-CE2 3.89Å; T58-Y60 HydrophobicContact CG2-CD1 4.4Å; T58-Y60 HydrophobicContact CG2-CD2 4.27Å; T58-Y60 HydrophobicContact CG2-CE1 3.78Å; T58-Y60 HydrophobicContact CG2-CE2 3.64Å; T58-Y60 WeakPolarHBondContact CG2-OH 3.2Å
61L98.1Very high96Very high25 Ų2566.7 Ų66.713%0.13135%0.348CS..EExtended strand (participates in β ladder)trans-129.5106.2169.4-170.668.5000106.2W16 I28 F48 I50 M63 Y74W16-L61 HydrophobicContact CB-CD1 4.26Å; W16-L61 HydrophobicContact CB-CD2 4.43Å; W16-L61 HydrophobicContact CD2-CB 3.87Å; W16-L61 HydrophobicContact CD2-CD1 4.43Å; W16-L61 HydrophobicContact CD2-CD2 4.02Å; W16-L61 HydrophobicContact CD2-CG 4.35Å; W16-L61 HydrophobicContact CE3-CB 4.45Å; W16-L61 HydrophobicContact CE3-CD2 4.14Å; W16-L61 HydrophobicContact CG-CB 4.19Å; W16-L61 HydrophobicContact CG-CD1 3.91Å; W16-L61 HydrophobicContact CG-CD2 4.14Å; W16-L61 HydrophobicContact CG-CG 4.32Å; W16-L61 HydrophobicContact CZ2-CB 3.92Å; I28-L61 HydrophobicContact CD1-CD2 4Å; I28-L61 HydrophobicContact CG2-CD1 4.38Å; F48-L61 HydrophobicContact CB-CD1 3.79Å; F48-L61 HydrophobicContact CB-CG 4.47Å; F48-L61 HydrophobicContact CD1-CD1 4.47Å; F48-L61 HydrophobicContact CD1-CD2 4.36Å; F48-L61 HydrophobicContact CD1-CG 4.32Å; F48-L61 HydrophobicContact CG-CD1 4.26Å; I50-L61 HydrophobicContact CG1-CD1 3.76Å; L61-M63 HydrophobicContact CD2-CG 4.48Å; L61-M63 HydrophobicContact CG-CG 4.36Å; L61-Y74 HydrophobicContact CD2-CD1 3.67Å; L61-Y74 HydrophobicContact CD2-CE1 3.97Å
62Q97.5Very high95.9Very high112 Ų11264.4 Ų64.452%0.52333%0.332SS..EExtended strand (participates in β ladder)trans-87.4131.2171.5177.2177.9-16.100108.6F48 I49F48-Q62 WeakPolarHBondContact CA-O 3.33Å; I49-Q62 HydrophobicContact CB-CB 4.24Å; I49-Q62 PolarHBondContact N-O 3.24Å; I49-Q62 PolarHBondContact O-N 2.78Å
63M95.1Very high95.9Very high58 Ų5866.3 Ų66.329%0.28634%0.344SS..EExtended strand (participates in β ladder)trans-116.4114.8-175.2-53.9173.888.300107.8F48 L61 V66 Y74 V92F48-M63 HydrophobicContact CD1-CB 4.13Å; F48-M63 HydrophobicContact CD1-CE 4.36Å; F48-M63 HydrophobicContact CD1-CG 3.75Å; F48-M63 HydrophobicContact CE1-CB 4.12Å; F48-M63 HydrophobicContact CE1-CE 3.5Å; F48-M63 HydrophobicContact CE1-CG 3.79Å; F48-M63 HydrophobicContact CE1-SD 4.48Å; F48-M63 HydrophobicContact CZ-CE 4.24Å; L61-M63 HydrophobicContact CD2-CG 4.48Å; L61-M63 HydrophobicContact CG-CG 4.36Å; M63-V66 HydrophobicContact CB-CG1 3.75Å; M63-V66 HydrophobicContact CE-CG1 4.09Å; M63-Y74 HydrophobicContact CE-CD1 4.27Å; M63-Y74 HydrophobicContact CE-CD2 4.38Å; M63-Y74 HydrophobicContact CE-CE1 3.55Å; M63-Y74 HydrophobicContact CE-CE2 3.7Å; M63-Y74 VanDerWaalsContact CE-OH 3.24Å; M63-Y74 WeakPolarHBondContact CE-OH 3.47Å; M63-V92 HydrophobicContact CE-CG1 4.14Å; M63-V92 HydrophobicContact SD-CG1 4.43Å
64S89.8Confident95.9Very high70 Ų7064.8 Ų64.849%0.4934%0.336SS..  trans-116-45.4-171.2-57.90000113.7K47K47-S64 PolarHBondContact O-N 3.02Å
65K88.8Confident95.9Very high142 Ų14263.4 Ų63.462%0.61733%0.326SS*.SBendtrans-111.641.5-175.5-62.4-178.7-176.2170.70111.9
66V93.3Very high95.9Very high48 Ų4859.2 Ų59.229%0.29129%0.291SS..  trans-73.7148.1-177.9-68.40000111.9F48 M63 D70 V94F48-V66 HydrophobicContact CE1-CG1 3.77Å; F48-V66 HydrophobicContact CZ-CG1 4.31Å; M63-V66 HydrophobicContact CB-CG1 3.75Å; M63-V66 HydrophobicContact CE-CG1 4.09Å; V66-D70 WeakPolarHBondContact CA-OD2 3.19Å; V66-D70 HydrophobicContact CB-CB 4.26Å; V66-D70 HydrophobicContact CG1-CB 4.31Å; V66-V94 HydrophobicContact CB-CG2 4.25Å; V66-V94 HydrophobicContact CG2-CG1 4.32Å; V66-V94 HydrophobicContact CG2-CG2 4.12Å
67R94.3Very high95.8Very high159 Ų15953.1 Ų53.160%0.627%0.265SS*.  trans-128.1173177.4-64.2176.8-176.5-174.2-1.7109.4E69 D70 V94R67-E69 HydrophobicContact CB-CG 3.98Å; R67-E69 PolarHBondContact O-N 2.76Å; R67-E69 VanDerWaalsContact O-N 3.15Å; R67-D70 PolarHBondContact N-OD2 3.1Å; R67-D70 WeakPolarHBondContact O-CB 3.36Å; R67-D70 PolarHBondContact O-N 2.82Å; R67-V94 WeakPolarHBondContact O-CB 3.26Å
68S94.5Very high95.5Very high73 Ų7350.9 Ų50.951%0.5125%0.251SS..G310 helixtrans-54.7-34178.753.80000113.5D70 T71 V94S68-D70 PolarHBondContact O-N 3.03Å; S68-T71 VanDerWaalsContact O-CB 3.29Å; S68-T71 WeakPolarHBondContact O-CB 3.33Å; S68-T71 PolarHBondContact O-N 3.09Å; S68-T71 VanDerWaalsContact O-N 3.09Å; S68-T71 PolarHBondContact O-OG1 3.12Å; S68-V94 WeakPolarHBondContact CA-O 3.44Å
69E92.8Very high94.5Very high117 Ų11752.2 Ų52.255%0.54726%0.26SS..G310 helixtrans-62.5-18.217470.2-166.1-164.900114.4K47 R67 T71K47-E69 IonicContact NZ-OE1 3.58Å; K47-E69 PolarHBondContact NZ-OE1 2.82Å; R67-E69 HydrophobicContact CB-CG 3.98Å; R67-E69 PolarHBondContact O-N 2.76Å; R67-E69 VanDerWaalsContact O-N 3.15Å; E69-T71 VanDerWaalsContact C-N 3.28Å
70D94.9Very high93Very high1 Ų156.7 Ų56.71%0.00528%0.281CS..G310 helixtrans-88.24.3176.9-57.8-57.8000112.2R18 K47 V66 R67 S68 A72 Y74R18-D70 IonicContact CZ-OD1 3.2Å; R18-D70 IonicContact NH1-OD1 2.74Å; R18-D70 PolarHBondContact NH1-OD1 2.78Å; K47-D70 WeakPolarHBondContact CD-OD2 3.17Å; K47-D70 VanDerWaalsContact NZ-CG 3.25Å; K47-D70 IonicContact NZ-OD1 2.75Å; K47-D70 PolarHBondContact NZ-OD1 2.8Å; K47-D70 IonicContact NZ-OD2 2.74Å; K47-D70 PolarHBondContact NZ-OD2 3.11Å; V66-D70 WeakPolarHBondContact CA-OD2 3.19Å; V66-D70 HydrophobicContact CB-CB 4.26Å; V66-D70 HydrophobicContact CG1-CB 4.31Å; R67-D70 PolarHBondContact N-OD2 3.1Å; R67-D70 WeakPolarHBondContact O-CB 3.36Å; R67-D70 PolarHBondContact O-N 2.82Å; S68-D70 PolarHBondContact O-N 3.03Å; D70-A72 PolarHBondContact O-N 3.08Å; D70-Y74 PolarHBondContact O-OH 3.22Å
71T97.1Very high91.1Very high33 Ų3365.4 Ų65.420%0.20231%0.313CS..  trans-62.1116.1170.5-66.30000110.4P21 S68 E69 V92 T93 V94P21-T71 WeakPolarHBondContact CD-O 3.45Å; S68-T71 VanDerWaalsContact O-CB 3.29Å; S68-T71 WeakPolarHBondContact O-CB 3.33Å; S68-T71 PolarHBondContact O-N 3.09Å; S68-T71 VanDerWaalsContact O-N 3.09Å; S68-T71 PolarHBondContact O-OG1 3.12Å; E69-T71 VanDerWaalsContact C-N 3.28Å; T71-V92 WeakPolarHBondContact CA-O 3.37Å; T71-T93 HydrophobicContact CG2-CG2 4.27Å; T71-V94 PolarHBondContact OG1-N 3.02Å; T71-V94 PolarHBondContact OG1-O 3.32Å
72A97.5Very high89.2Confident4 Ų468.1 Ų68.13%0.03334%0.34CS..EExtended strand (participates in β ladder)trans-163.9167.4-174.200000112.1R18 Q19 A20 D70 Y74 V92R18-A72 HydrophobicContact CB-CB 4Å; Q19-A72 WeakPolarHBondContact O-CA 3.33Å; Q19-A72 WeakPolarHBondContact O-CB 3.32Å; A20-A72 HydrophobicContact CB-CB 4.42Å; D70-A72 PolarHBondContact O-N 3.08Å; A72-Y74 HydrophobicContact CB-CD2 4.22Å; A72-Y74 HydrophobicContact CB-CE2 3.72Å; A72-Y74 WeakPolarHBondContact O-CD2 3.26Å; A72-V92 PolarHBondContact N-O 3.47Å; A72-V92 VanDerWaalsContact N-O 3.08Å; A72-V92 PolarHBondContact O-N 3.11Å
73L98.1Very high87.5Confident66 Ų6665.5 Ų65.535%0.34633%0.328SS..EExtended strand (participates in β ladder)trans-80.4133.2158.4-74.8162.9000109.3R18 Q19 Y75 T90R18-L73 CarbonylContact C-O 3.55Å; R18-L73 WeakPolarHBondContact CA-O 3.32Å; R18-L73 WeakPolarHBondContact CB-O 3.49Å; Q19-L73 PolarHBondContact N-O 2.8Å; Q19-L73 PolarHBondContact O-N 2.97Å; L73-Y75 HydrophobicContact CB-CE2 3.59Å; L73-Y75 WeakPolarHBondContact CB-OH 3.49Å; L73-Y75 WeakPolarHBondContact CD1-OH 3.5Å; L73-T90 CarbonylContact C-O 3.49Å; L73-T90 WeakPolarHBondContact CA-O 3.35Å
74Y98.1Very high86.5Confident7 Ų766.5 Ų66.53%0.02733%0.334CS..EExtended strand (participates in β ladder)trans-115.8128.3-178.8-74.7-99.9000110.8R18 I28 F48 L61 M63 D70 A72 G89 T90 V92R18-Y74 HydrophobicContact CB-CD1 3.95Å; R18-Y74 HydrophobicContact CB-CE1 3.92Å; R18-Y74 HydrophobicContact CB-CG 4.31Å; I28-Y74 HydrophobicContact CD1-CD1 3.65Å; I28-Y74 HydrophobicContact CD1-CE1 3.51Å; F48-Y74 HydrophobicContact CE1-CE1 4.28Å; F48-Y74 HydrophobicContact CZ-CE1 4.15Å; F48-Y74 WeakPolarHBondContact CZ-OH 3.39Å; L61-Y74 HydrophobicContact CD2-CD1 3.67Å; L61-Y74 HydrophobicContact CD2-CE1 3.97Å; M63-Y74 HydrophobicContact CE-CD1 4.27Å; M63-Y74 HydrophobicContact CE-CD2 4.38Å; M63-Y74 HydrophobicContact CE-CE1 3.55Å; M63-Y74 HydrophobicContact CE-CE2 3.7Å; M63-Y74 VanDerWaalsContact CE-OH 3.24Å; M63-Y74 WeakPolarHBondContact CE-OH 3.47Å; D70-Y74 PolarHBondContact O-OH 3.22Å; A72-Y74 HydrophobicContact CB-CD2 4.22Å; A72-Y74 HydrophobicContact CB-CE2 3.72Å; A72-Y74 WeakPolarHBondContact O-CD2 3.26Å; Y74-G89 CarbonylContact O-C 3.58Å; Y74-G89 VanDerWaalsContact O-CA 3.24Å; Y74-G89 WeakPolarHBondContact O-CA 3.21Å; Y74-T90 PolarHBondContact N-O 2.75Å; Y74-T90 PolarHBondContact O-N 2.62Å; Y74-V92 HydrophobicContact CD2-CB 3.87Å; Y74-V92 HydrophobicContact CD2-CG2 3.72Å; Y74-V92 HydrophobicContact CE2-CB 3.83Å; Y74-V92 HydrophobicContact CE2-CG2 4.12Å; Y74-V92 HydrophobicContact CG-CG2 4.48Å
75Y97.5Very high86.3Confident35 Ų3568.1 Ų68.114%0.13733%0.331CS..EExtended strand (participates in β ladder)trans-122.9138-175.6-53.7-92.5000110.3W16 V17 Q19 L25 L73 W86 G89W16-Y75 CarbonylContact C-O 3.55Å; W16-Y75 WeakPolarHBondContact CA-O 3.44Å; W16-Y75 VanDerWaalsContact CE3-C 3.45Å; V17-Y75 PolarHBondContact N-O 3.5Å; V17-Y75 PolarHBondContact O-N 3.31Å; Q19-Y75 HydrophobicContact CB-CE2 4.08Å; L25-Y75 HydrophobicContact CD2-CD2 4.39Å; L25-Y75 HydrophobicContact CD2-CE2 4.29Å; L73-Y75 HydrophobicContact CB-CE2 3.59Å; L73-Y75 WeakPolarHBondContact CB-OH 3.49Å; L73-Y75 WeakPolarHBondContact CD1-OH 3.5Å; Y75-W86 HydrophobicContact CD1-CE3 4.38Å; Y75-W86 HydrophobicContact CG-CE3 4.13Å; Y75-W86 HydrophobicContact CG-CZ3 4.22Å; Y75-G89 VanDerWaalsContact CE1-CA 3.45Å
76C96.4Very high86.5Confident10 Ų1066.1 Ų66.17%0.06832%0.319CS..EExtended strand (participates in β ladder)trans-90.1145.7159.354.80000109.1C2 S15 W16 L59 G87C2-C76 HydrophobicContact CB-CB 3.4Å; C2-C76 WeakPolarHBondContact CB-SG 3.36Å; C2-C76 WeakPolarHBondContact SG-CB 3.42Å; C2-C76 CovalentContact SG-SG 2.01Å; C2-C76 PolarHBondContact SG-SG 2.99Å; S15-C76 CarbonylContact O-C 3.59Å; S15-C76 VanDerWaalsContact O-CA 3.31Å; S15-C76 WeakPolarHBondContact O-CA 3.1Å; W16-C76 HydrophobicContact CE3-CB 4.33Å; W16-C76 HydrophobicContact CH2-CB 4.12Å; W16-C76 HydrophobicContact CZ2-CB 4.35Å; W16-C76 HydrophobicContact CZ3-CB 4.12Å; L59-C76 HydrophobicContact CD2-CB 4.04Å; C76-G87 PolarHBondContact O-N 2.95Å
77A95.1Very high86.5Confident2 Ų265 Ų652%0.01732%0.318CS..EExtended strand (participates in β ladder)trans-146.4156177.600000111.8S15 M83 Y85 W86S15-A77 PolarHBondContact N-O 3.07Å; S15-A77 PolarHBondContact O-N 3.34Å; A77-M83 HydrophobicContact CB-CE 3.62Å; A77-Y85 CarbonylContact C-O 3.39Å; A77-Y85 VanDerWaalsContact CA-O 3.23Å; A77-Y85 WeakPolarHBondContact CA-O 3.24Å; A77-W86 HydrophobicContact CB-CD2 3.91Å; A77-W86 HydrophobicContact CB-CE3 4.03Å; A77-W86 HydrophobicContact CB-CG 4.37Å; A77-W86 HydrophobicContact CB-CZ2 4.46Å; A77-W86 HydrophobicContact CB-CZ3 4.34Å
78R92Very high86.5Confident18 Ų1866.4 Ų66.47%0.06833%0.331CS..EExtended strand (participates in β ladder)trans-98.4114.1169.9-172.3-172.678.1-178.59.2109.3Y12 M14 Q80 M83 D84 Y85Y12-R78 HydrophobicContact CD1-CG 4.48Å; Y12-R78 HydrophobicContact CG-CG 4.3Å; M14-R78 HydrophobicContact SD-CB 4.22Å; M14-R78 HydrophobicContact SD-CG 4.29Å; R78-Q80 VanDerWaalsContact C-N 3.3Å; R78-Q80 PolarHBondContact O-N 3.4Å; R78-Q80 VanDerWaalsContact O-N 3.1Å; R78-M83 VanDerWaalsContact O-CA 3.31Å; R78-M83 WeakPolarHBondContact O-CA 3.25Å; R78-D84 IonicContact CZ-OD2 3.85Å; R78-D84 IonicContact NH2-OD2 2.71Å; R78-D84 PolarHBondContact NH2-OD2 3.25Å; R78-Y85 PolarHBondContact N-O 2.71Å; R78-Y85 VanDerWaalsContact NH2-CE2 3.27Å
79P75.9Confident86.6Confident42 Ų4264.3 Ų64.327%0.27332%0.321SS..  trans-80.920.3-167.833.6-36.5000116.3W13 S15W13-P79 HydrophobicContact CB-CG 3.82Å; W13-P79 WeakPolarHBondContact O-CD 3.23Å; S15-P79 WeakPolarHBondContact OG-CB 3.33Å; S15-P79 WeakPolarHBondContact OG-CG 3.43Å
80Q68.3Low86.8Confident93 Ų9363 Ų6344%0.43532%0.321SS..SBendtrans-61.8168.7176.3-143.3173.31100110.7R78 A82 M83R78-Q80 VanDerWaalsContact C-N 3.3Å; R78-Q80 PolarHBondContact O-N 3.4Å; R78-Q80 VanDerWaalsContact O-N 3.1Å; Q80-A82 CarbonylContact O-C 3.57Å; Q80-A82 PolarHBondContact O-N 3.1Å; Q80-M83 PolarHBondContact O-N 2.75Å
81R58.8Low86.9Confident259 Ų25967.1 Ų67.198%0.97735%0.349SS*.THydrogen-bonded Turntrans-42.3-12.7-161.3-66.4-176.3178.2-177.1-0.9118.7
82A57.7Low86.9Confident82 Ų8267.3 Ų67.368%0.67835%0.351SS*.THydrogen-bonded Turntrans-135.221.3168.700000116.2Q80 D84Q80-A82 CarbonylContact O-C 3.57Å; Q80-A82 PolarHBondContact O-N 3.1Å; A82-D84 WeakPolarHBondContact CB-OD1 3.3Å; A82-D84 PolarHBondContact N-OD1 3.29Å; A82-D84 PolarHBondContact O-N 3.4Å
83M62Low86.9Confident57 Ų5772.4 Ų72.428%0.28138%0.381SS..  trans46.457.1-170.1-66.1177.389.200111.9V17 A77 R78 Q80 Y85 W86V17-M83 HydrophobicContact CG2-CE 3.87Å; A77-M83 HydrophobicContact CB-CE 3.62Å; R78-M83 VanDerWaalsContact O-CA 3.31Å; R78-M83 WeakPolarHBondContact O-CA 3.25Å; Q80-M83 PolarHBondContact O-N 2.75Å; M83-Y85 PolarHBondContact O-N 2.96Å; M83-W86 HydrophobicContact CB-CZ2 4.06Å; M83-W86 HydrophobicContact CE-CH2 3.51Å; M83-W86 HydrophobicContact CE-CZ2 3.26Å; M83-W86 HydrophobicContact CE-CZ3 4.42Å; M83-W86 HydrophobicContact CG-CZ2 4.36Å; M83-W86 PolarHBondContact O-NE1 3Å; M83-W86 HydrophobicContact SD-CH2 4.14Å; M83-W86 HydrophobicContact SD-CZ2 3.46Å; M83-W86 WeakPolarHBondContact SD-CZ2 3.38Å
84D73.7Confident86.7Confident79 Ų7970.6 Ų70.642%0.42237%0.373SS..  trans-66.5-15.8-163.9-29.2-41.4000114.1R78 A82R78-D84 IonicContact CZ-OD2 3.85Å; R78-D84 IonicContact NH2-OD2 2.71Å; R78-D84 PolarHBondContact NH2-OD2 3.25Å; A82-D84 WeakPolarHBondContact CB-OD1 3.3Å; A82-D84 PolarHBondContact N-OD1 3.29Å; A82-D84 PolarHBondContact O-N 3.4Å
85Y85.8Confident86.3Confident104 Ų10475.3 Ų75.341%0.40841%0.407SS..EExtended strand (participates in β ladder)trans-130.4124.1179.6-67.7-96.5000110.9F7 A77 R78 M83F7-Y85 HydrophobicContact CD1-CD1 4.24Å; F7-Y85 HydrophobicContact CD1-CE1 4.38Å; F7-Y85 HydrophobicContact CD1-CG 4.36Å; F7-Y85 HydrophobicContact CE1-CD1 4.33Å; F7-Y85 HydrophobicContact CE1-CG 4.27Å; A77-Y85 CarbonylContact C-O 3.39Å; A77-Y85 VanDerWaalsContact CA-O 3.23Å; A77-Y85 WeakPolarHBondContact CA-O 3.24Å; R78-Y85 PolarHBondContact N-O 2.71Å; R78-Y85 VanDerWaalsContact NH2-CE2 3.27Å; M83-Y85 PolarHBondContact O-N 2.96Å
86W93.1Very high85.3Confident100 Ų10082 Ų8238%0.37946%0.459SS..EExtended strand (participates in β ladder)trans-123.2139.6174.1-72.177.6000110.5V17 L25 Y75 A77 M83V17-W86 HydrophobicContact CB-CH2 4.13Å; V17-W86 HydrophobicContact CB-CZ3 3.85Å; V17-W86 HydrophobicContact CG1-CH2 4Å; V17-W86 HydrophobicContact CG1-CZ3 4Å; V17-W86 HydrophobicContact CG2-CH2 3.88Å; V17-W86 HydrophobicContact CG2-CZ3 3.96Å; L25-W86 HydrophobicContact CD1-CH2 3.92Å; L25-W86 HydrophobicContact CD1-CZ2 4.47Å; L25-W86 HydrophobicContact CD1-CZ3 4.49Å; L25-W86 HydrophobicContact CD2-CH2 4.41Å; L25-W86 HydrophobicContact CD2-CZ3 4.3Å; Y75-W86 HydrophobicContact CD1-CE3 4.38Å; Y75-W86 HydrophobicContact CG-CE3 4.13Å; Y75-W86 HydrophobicContact CG-CZ3 4.22Å; A77-W86 HydrophobicContact CB-CD2 3.91Å; A77-W86 HydrophobicContact CB-CE3 4.03Å; A77-W86 HydrophobicContact CB-CG 4.37Å; A77-W86 HydrophobicContact CB-CZ2 4.46Å; A77-W86 HydrophobicContact CB-CZ3 4.34Å; M83-W86 HydrophobicContact CB-CZ2 4.06Å; M83-W86 HydrophobicContact CE-CH2 3.51Å; M83-W86 HydrophobicContact CE-CZ2 3.26Å; M83-W86 HydrophobicContact CE-CZ3 4.42Å; M83-W86 HydrophobicContact CG-CZ2 4.36Å; M83-W86 PolarHBondContact O-NE1 3Å; M83-W86 HydrophobicContact SD-CH2 4.14Å; M83-W86 HydrophobicContact SD-CZ2 3.46Å; M83-W86 WeakPolarHBondContact SD-CZ2 3.38Å
87G93.8Very high84.8Confident25 Ų2585.7 Ų85.726%0.25848%0.479SS..  trans-67.4160162.600000110.9C76 G89C76-G87 PolarHBondContact O-N 2.95Å; G87-G89 PolarHBondContact O-N 3.18Å; G87-G89 VanDerWaalsContact O-N 3.11Å
88Q94.1Very high84.2Confident188 Ų18890.1 Ų90.188%0.87950%0.503SS*.  trans-64-15.8178.1-64.2-62.2-4300113.6
89G95.3Very high83.8Confident29 Ų2994.1 Ų94.130%0.29953%0.527SS..  trans88.1153.9-175.300000112.5Y74 Y75 G87Y74-G89 CarbonylContact O-C 3.58Å; Y74-G89 VanDerWaalsContact O-CA 3.24Å; Y74-G89 WeakPolarHBondContact O-CA 3.21Å; Y75-G89 VanDerWaalsContact CE1-CA 3.45Å; G87-G89 PolarHBondContact O-N 3.18Å; G87-G89 VanDerWaalsContact O-N 3.11Å
90T97.6Very high84.3Confident90 Ų9097.1 Ų97.155%0.55254%0.542SS*.EExtended strand (participates in β ladder)trans-131.8133.4172.7-123.20000109.5L73 Y74 V92L73-T90 CarbonylContact C-O 3.49Å; L73-T90 WeakPolarHBondContact CA-O 3.35Å; Y74-T90 PolarHBondContact N-O 2.75Å; Y74-T90 PolarHBondContact O-N 2.62Å; T90-V92 HydrophobicContact CG2-CG2 3.87Å
91S97.3Very high85.3Confident86 Ų8697.4 Ų97.460%0.60155%0.549SS*.EExtended strand (participates in β ladder)trans-79.7127.8175.8-170.20000109.5
92V96.9Very high87Confident37 Ų3786.6 Ų86.622%0.22452%0.521CS..EExtended strand (participates in β ladder)trans-119.2121171.1-178.80000107.7M63 T71 A72 Y74 T90 V94M63-V92 HydrophobicContact CE-CG1 4.14Å; M63-V92 HydrophobicContact SD-CG1 4.43Å; T71-V92 WeakPolarHBondContact CA-O 3.37Å; A72-V92 PolarHBondContact N-O 3.47Å; A72-V92 VanDerWaalsContact N-O 3.08Å; A72-V92 PolarHBondContact O-N 3.11Å; Y74-V92 HydrophobicContact CD2-CB 3.87Å; Y74-V92 HydrophobicContact CD2-CG2 3.72Å; Y74-V92 HydrophobicContact CE2-CB 3.83Å; Y74-V92 HydrophobicContact CE2-CG2 4.12Å; Y74-V92 HydrophobicContact CG-CG2 4.48Å; T90-V92 HydrophobicContact CG2-CG2 3.87Å; V92-V94 HydrophobicContact CG1-CG2 4.28Å
93T96.6Very high89.1Confident111 Ų11186.9 Ų86.968%0.68151%0.509SS*.  trans-110.1126176.4-54.70000108.9T71T71-T93 HydrophobicContact CG2-CG2 4.27Å
94V93.8Very high91.2Very high28 Ų2889.2 Ų89.217%0.1753%0.527CS..  trans-114.6116.6177.1-174.80000107.8V66 R67 S68 T71 V92V66-V94 HydrophobicContact CB-CG2 4.25Å; V66-V94 HydrophobicContact CG2-CG1 4.32Å; V66-V94 HydrophobicContact CG2-CG2 4.12Å; R67-V94 WeakPolarHBondContact O-CB 3.26Å; S68-V94 WeakPolarHBondContact CA-O 3.44Å; T71-V94 PolarHBondContact OG1-N 3.02Å; T71-V94 PolarHBondContact OG1-O 3.32Å; V92-V94 HydrophobicContact CG1-CG2 4.28Å
95S89.7Confident92.7Very high107 Ų10790.1 Ų90.175%0.74854%0.536SS*.  trans-94.3153.1172.955.50000110.8
96S78.2Confident93.3Very high176 Ų17688.8 Ų88.8100%1.23155%0.547SS*.  trans-72.20171560000112.7

Retrieved 96 of 96 residues in 44.9 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).