A0A096NV54_PAPAN Loading...

peptidylprolyl isomerase

AlphaFold DB (P62942), UniProt , Accession A0A096NV54, Species PAPAN (Papio anubis, Olive baboon), Gene SDCBP2, Length 108 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M72.4Confident95Very high174 Ų17477.3 Ų77.386%0.85744%0.444SS*.  0156.40-85.7-162.2-8300106.4S78 D80M1-S78 WeakPolarHBondContact O-CB 3.1Å; M1-S78 PolarHBondContact O-OG 2.89Å; M1-D80 PolarHBondContact N-OD1 2.75Å; M1-D80 VanDerWaalsContact O-OD1 3.1Å; M1-D80 VanDerWaalsContact O-OD2 3.08Å
2G93.8Very high95.2Very high30 Ų3076.7 Ų76.731%0.30944%0.439SS..  trans-95.7-135-175.400000113.1S78G2-S78 PolarHBondContact O-N 3.17Å; G2-S78 PolarHBondContact O-OG 2.8Å
3V97.2Very high95.3Very high23 Ų2374.6 Ų74.614%0.13944%0.444CS..EExtended strand (participates in β ladder)trans-99135.7164.356.20000110.3V5 E62 L75 T76 I77V3-V5 HydrophobicContact CG2-CG2 4.32Å; V3-E62 HydrophobicContact CG1-CB 3.82Å; V3-L75 HydrophobicContact CG2-CB 4.21Å; V3-L75 HydrophobicContact CG2-CD2 4.42Å; V3-T76 WeakPolarHBondContact CA-O 3.47Å; V3-I77 HydrophobicContact CB-CG1 4.32Å; V3-I77 HydrophobicContact CG2-CG1 3.9Å
4Q97.6Very high95.4Very high120 Ų12084.9 Ų84.956%0.56147%0.472SS*.EExtended strand (participates in β ladder)trans-105.9130167.7-63.2177.3-0.200109L75 T76Q4-L75 WeakPolarHBondContact O-CA 3.49Å; Q4-T76 PolarHBondContact N-O 3.45Å; Q4-T76 PolarHBondContact O-N 2.86Å
5V97.7Very high95.5Very high45 Ų4583.5 Ų83.527%0.27347%0.466SS..EExtended strand (participates in β ladder)trans-109112.2-179.2-172.90000109V3 Q66 A73 L75V3-V5 HydrophobicContact CG2-CG2 4.32Å; V5-Q66 HydrophobicContact CG2-CB 4.4Å; V5-A73 HydrophobicContact CG1-CB 4Å; V5-L75 HydrophobicContact CB-CD2 4.12Å; V5-L75 HydrophobicContact CG1-CD2 3.83Å; V5-L75 HydrophobicContact CG2-CD2 3.83Å
6E97.7Very high95.6Very high115 Ų11584.1 Ų84.154%0.53746%0.463SS..EExtended strand (participates in β ladder)trans-110.6121.1176.2-178.9-177.1-173.900109.2I8 A73 K74E6-I8 PolarHBondContact O-N 2.71Å; E6-A73 CarbonylContact O-C 3.46Å; E6-A73 WeakPolarHBondContact O-CA 3.42Å; E6-A73 WeakPolarHBondContact O-CB 3.36Å; E6-K74 HydrophobicContact CB-CB 4.28Å; E6-K74 PolarHBondContact N-O 3.41Å; E6-K74 PolarHBondContact O-N 2.9Å; E6-K74 IonicContact OE2-NZ 2.68Å
7T98.1Very high95.8Very high79 Ų7979.8 Ų79.849%0.48544%0.44SS..EExtended strand (participates in β ladder)trans-76.2123.8-177.2-61.70000110.9Q71T7-Q71 HydrophobicContact CG2-CG 4.31Å; T7-Q71 PolarHBondContact OG1-NE2 2.93Å
8I98.1Very high95.8Very high77 Ų7783.7 Ų83.740%0.39545%0.452SS..EExtended strand (participates in β ladder)trans-90.2-43.3172.2-62171.4000109.9E6 R72 K74E6-I8 PolarHBondContact O-N 2.71Å; I8-R72 WeakPolarHBondContact CA-O 3.45Å; I8-R72 HydrophobicContact CB-CB 4.44Å; I8-R72 HydrophobicContact CB-CG 4.21Å; I8-R72 WeakPolarHBondContact CB-O 3.1Å; I8-R72 HydrophobicContact CD1-CG 4.25Å; I8-R72 HydrophobicContact CG2-CG 4.41Å; I8-R72 PolarHBondContact N-O 3.3Å; I8-K74 HydrophobicContact CD1-CB 4.07Å; I8-K74 HydrophobicContact CG1-CB 4.29Å
9S97.9Very high95.8Very high53 Ų5390.6 Ų90.637%0.37147%0.47SS..EExtended strand (participates in β ladder)trans-144.9132.4176-580000109.3Q71 R72S9-Q71 WeakPolarHBondContact O-CA 3.45Å; S9-Q71 WeakPolarHBondContact O-CG 3.39Å; S9-R72 PolarHBondContact N-O 2.89Å; S9-R72 PolarHBondContact O-N 3.25Å
10P97.6Very high95.8Very high110 Ų11088.2 Ų88.271%0.71447%0.469SS*.  trans-66.9145.5-176.729.1-35.1000111.1
11G97.6Very high95.8Very high24 Ų2486.8 Ų86.825%0.24746%0.46CS..  trans-89.5-154.8166.800000111.4G13 S68 V69 Q71G11-G13 PolarHBondContact O-N 3.08Å; G11-S68 WeakPolarHBondContact CA-OG 3.38Å; G11-V69 CarbonylContact C-O 3.55Å; G11-V69 VanDerWaalsContact CA-O 3.3Å; G11-V69 WeakPolarHBondContact CA-O 3.37Å; G11-Q71 VanDerWaalsContact CA-N 3.31Å
12D97.1Very high97Very high70 Ų7080.1 Ų80.137%0.37443%0.429SS..  trans-71.9-13.7178.174.35.8000114.2R14 T15 S68 V69D12-R14 WeakPolarHBondContact O-CG 3.45Å; D12-R14 PolarHBondContact O-N 3.31Å; D12-R14 VanDerWaalsContact O-N 3.17Å; D12-R14 PolarHBondContact OD1-N 2.73Å; D12-T15 PolarHBondContact OD1-N 3.35Å; D12-T15 WeakPolarHBondContact OD2-CB 3.36Å; D12-T15 PolarHBondContact OD2-N 2.97Å; D12-T15 PolarHBondContact OD2-OG1 3.31Å; D12-S68 WeakPolarHBondContact OD1-CB 3.49Å; D12-V69 PolarHBondContact N-O 3.23Å
13G96.6Very high97.2Very high50 Ų5078.7 Ų78.752%0.51541%0.414SS..SBendtrans62.914.5-178.900000114.9G11 S68G11-G13 PolarHBondContact O-N 3.08Å; G13-S68 PolarHBondContact N-OG 3.33Å
14R96.6Very high97.3Very high219 Ų21977.8 Ų77.883%0.82641%0.409SS*.SBendtrans-132.7-38.8-172.7-66175.8-174.1-171.91.6112.7D12D12-R14 WeakPolarHBondContact O-CG 3.45Å; D12-R14 PolarHBondContact O-N 3.31Å; D12-R14 VanDerWaalsContact O-N 3.17Å; D12-R14 PolarHBondContact OD1-N 2.73Å
15T97Very high97.3Very high64 Ų6472.1 Ų72.139%0.39338%0.382SS..  trans-101.797.9-173.6-480000109.7D12 S68 V69 L107D12-T15 PolarHBondContact OD1-N 3.35Å; D12-T15 WeakPolarHBondContact OD2-CB 3.36Å; D12-T15 PolarHBondContact OD2-N 2.97Å; D12-T15 PolarHBondContact OD2-OG1 3.31Å; T15-S68 CarbonylContact O-C 3.55Å; T15-S68 VanDerWaalsContact O-CA 3.31Å; T15-S68 WeakPolarHBondContact O-CA 3.38Å; T15-V69 HydrophobicContact CG2-CB 4.49Å; T15-V69 HydrophobicContact CG2-CG2 3.75Å; T15-V69 PolarHBondContact O-N 2.92Å; T15-L107 HydrophobicContact CG2-CD1 3.91Å
16F97.5Very high97.4Very high92 Ų9271.4 Ų71.440%0.40438%0.376SS..  trans-102.6142.9178-62.6-89.8000111.1Q66 M67F16-Q66 WeakPolarHBondContact CE1-O 3.43Å; F16-M67 WeakPolarHBondContact CD1-O 3.45Å
17P97.6Very high97.4Very high11 Ų1166.8 Ų66.87%0.07135%0.353CS..  trans-55139.4174.3-24.231.1000113.4L51 V64 M67 L104 L107P17-L51 HydrophobicContact CB-CD2 3.73Å; P17-V64 HydrophobicContact CG-CG1 4.36Å; P17-V64 WeakPolarHBondContact CG-O 3.43Å; P17-M67 WeakPolarHBondContact CD-O 3.36Å; P17-L104 HydrophobicContact CG-CD2 3.69Å; P17-L107 HydrophobicContact CB-CD2 4.09Å; P17-L107 HydrophobicContact CG-CD2 3.9Å
18K96.3Very high97.4Very high151 Ų15164.1 Ų64.166%0.65734%0.337SS*.  trans-114.5153.7172.6-58.2179.8-176.7176.80110.6G20 Q21K18-G20 PolarHBondContact O-N 3.25Å; K18-Q21 HydrophobicContact CB-CG 4.22Å; K18-Q21 WeakPolarHBondContact O-CB 3.45Å; K18-Q21 PolarHBondContact O-N 3.34Å
19R95.4Very high97.4Very high214 Ų21460.4 Ų60.481%0.80832%0.318SS*.THydrogen-bonded Turntrans-54.2131.5176.5-65.2-178.170.9173.23.1110.2
20G95.5Very high97.4Very high43 Ų4360.5 Ų60.544%0.44331%0.313SS..THydrogen-bonded Turntrans88.8-10.3-177.200000115.3K18 L51K18-G20 PolarHBondContact O-N 3.25Å; G20-L51 PolarHBondContact N-O 2.93Å
21Q97Very high97.3Very high59 Ų5956.2 Ų56.228%0.27628%0.284SS..PPolyproline II helixtrans-78.8152.2173-65.1-171.4-68.700111.2K18 M50 L51K18-Q21 HydrophobicContact CB-CG 4.22Å; K18-Q21 WeakPolarHBondContact O-CB 3.45Å; K18-Q21 PolarHBondContact O-N 3.34Å; Q21-M50 WeakPolarHBondContact O-CA 3.48Å; Q21-L51 PolarHBondContact O-N 2.8Å
22T97.9Very high97Very high33 Ų3362 Ų6220%0.20231%0.305CS..EExtended strand (participates in β ladder)trans-90.6116.9174-60.30000109.5K48 F49 L107 E108T22-K48 HydrophobicContact CG2-CB 4.15Å; T22-K48 HydrophobicContact CG2-CD 4.43Å; T22-F49 CarbonylContact C-O 3.48Å; T22-F49 WeakPolarHBondContact CA-O 3.34Å; T22-L107 WeakPolarHBondContact O-CA 3.48Å; T22-E108 PolarHBondContact N-O 3.4Å; T22-E108 PolarHBondContact O-N 2.84Å
23C98.2Very high96.8Very high0 Ų064.6 Ų64.60%032%0.319CS..EExtended strand (participates in β ladder)trans-84.4126.2173.6-64.80000109.3V25 K48 F49 V64 L104C23-V25 HydrophobicContact CB-CG1 4.38Å; C23-K48 WeakPolarHBondContact O-CA 3.42Å; C23-F49 HydrophobicContact CB-CD1 4.06Å; C23-F49 HydrophobicContact CB-CE1 3.57Å; C23-F49 HydrophobicContact CB-CE2 4.14Å; C23-F49 HydrophobicContact CB-CZ 3.62Å; C23-F49 PolarHBondContact N-O 3.29Å; C23-F49 PolarHBondContact O-N 2.64Å; C23-V64 HydrophobicContact CB-CG1 4.48Å; C23-L104 HydrophobicContact CB-CD1 4.28Å
24V98.2Very high96.6Very high5 Ų564.5 Ų64.53%0.0332%0.318CS..EExtended strand (participates in β ladder)trans-106.8116.7172.6-172.50000108.5P46 K48 L105 K106 E108V24-P46 HydrophobicContact CG1-CB 3.65Å; V24-K48 HydrophobicContact CG1-CG 4.31Å; V24-K48 HydrophobicContact CG2-CD 4.26Å; V24-K48 HydrophobicContact CG2-CG 4.08Å; V24-L105 HydrophobicContact CG1-CD1 4.39Å; V24-L105 WeakPolarHBondContact O-CB 3.49Å; V24-L105 PolarHBondContact O-N 3.43Å; V24-K106 HydrophobicContact CB-CG 3.75Å; V24-K106 HydrophobicContact CG1-CG 4.35Å; V24-K106 HydrophobicContact CG2-CG 3.91Å; V24-K106 PolarHBondContact N-O 3.28Å; V24-K106 PolarHBondContact O-N 2.5Å; V24-E108 HydrophobicContact CG2-CG 4.07Å
25V98.3Very high96.5Very high0 Ų060.8 Ų60.80%031%0.308CS..EExtended strand (participates in β ladder)trans-131.6152.5-171.5-55.10000112.6C23 Y27 P46 F47 F49 W60 V102 E103 L104C23-V25 HydrophobicContact CB-CG1 4.38Å; V25-Y27 HydrophobicContact CG2-CD1 4.5Å; V25-P46 WeakPolarHBondContact O-CA 3.42Å; V25-F47 HydrophobicContact CG2-CB 4.23Å; V25-F47 HydrophobicContact CG2-CD1 4.25Å; V25-F47 PolarHBondContact N-O 2.84Å; V25-F47 PolarHBondContact O-N 3.24Å; V25-F49 HydrophobicContact CG1-CE1 4.11Å; V25-F49 HydrophobicContact CG2-CE1 4.19Å; V25-W60 HydrophobicContact CG2-CH2 3.93Å; V25-W60 HydrophobicContact CG2-CZ3 3.65Å; V25-V102 HydrophobicContact CB-CG1 4.26Å; V25-V102 HydrophobicContact CG1-CG1 4.37Å; V25-E103 CarbonylContact C-O 3.59Å; V25-E103 WeakPolarHBondContact CA-O 3.23Å; V25-E103 WeakPolarHBondContact CB-O 3.17Å; V25-L104 HydrophobicContact CG1-CD1 3.82Å
26H98.5Very high96.5Very high30 Ų3062.7 Ų62.714%0.13931%0.311CS..EExtended strand (participates in β ladder)trans-103.6143.8153.7-91.7-53.4000109.8S40 R41 V102 E103 L105H26-S40 WeakPolarHBondContact CA-OG 3.49Å; H26-S40 PolarHBondContact ND1-OG 2.96Å; H26-R41 HydrophobicContact CB-CG 4.02Å; H26-R41 VanDerWaalsContact CB-CZ 3.47Å; H26-V102 CarbonylContact O-C 3.59Å; H26-V102 WeakPolarHBondContact O-CA 3.36Å; H26-E103 PolarHBondContact N-O 3.42Å; H26-E103 PolarHBondContact O-N 3.19Å; H26-L105 HydrophobicContact CB-CD1 4.49Å
27Y98.2Very high96.4Very high18 Ų1860.2 Ų60.27%0.07130%0.3CS..EExtended strand (participates in β ladder)trans-146.4159.2175.274.1-81.9000113.7V25 D38 S39 S40 R43 F47 W60 F100 D101V25-Y27 HydrophobicContact CG2-CD1 4.5Å; Y27-D38 HydrophobicContact CE2-CB 4.18Å; Y27-D38 WeakPolarHBondContact CE2-OD2 3.36Å; Y27-D38 VanDerWaalsContact CZ-OD2 3.31Å; Y27-D38 PolarHBondContact OH-OD2 2.99Å; Y27-S39 WeakPolarHBondContact O-CA 3.25Å; Y27-S40 PolarHBondContact N-OG 3.4Å; Y27-S40 PolarHBondContact O-N 2.95Å; Y27-S40 PolarHBondContact O-OG 2.76Å; Y27-R43 PolarHBondContact OH-NH2 2.68Å; Y27-R43 VanDerWaalsContact OH-NH2 3.07Å; Y27-F47 HydrophobicContact CD1-CB 4.13Å; Y27-F47 HydrophobicContact CE1-CB 3.7Å; Y27-F47 HydrophobicContact CE1-CD1 4.35Å; Y27-F47 AromaticContact CE1-CG 3.99Å; Y27-F47 HydrophobicContact CE1-CG 3.99Å; Y27-W60 AromaticContact CD1-CH2 3.43Å; Y27-W60 HydrophobicContact CD1-CH2 3.43Å; Y27-W60 VanDerWaalsContact CD1-CH2 3.43Å; Y27-W60 HydrophobicContact CD1-CZ2 4.08Å; Y27-W60 HydrophobicContact CD1-CZ3 4.45Å; Y27-W60 HydrophobicContact CD2-CH2 4.08Å; Y27-W60 AromaticContact CD2-CZ2 3.85Å; Y27-W60 HydrophobicContact CD2-CZ2 3.85Å; Y27-W60 AromaticContact CE1-CH2 3.99Å; Y27-W60 HydrophobicContact CE1-CH2 3.99Å; Y27-W60 HydrophobicContact CE2-CZ2 4.48Å; Y27-W60 AromaticContact CG-CH2 3.44Å; Y27-W60 HydrophobicContact CG-CH2 3.44Å; Y27-W60 VanDerWaalsContact CG-CH2 3.44Å; Y27-W60 AromaticContact CG-CZ2 3.61Å; Y27-W60 HydrophobicContact CG-CZ2 3.61Å; Y27-F100 HydrophobicContact CD2-CD1 4.03Å; Y27-F100 HydrophobicContact CD2-CE1 4.22Å; Y27-F100 HydrophobicContact CE2-CE1 4.45Å; Y27-D101 CarbonylContact C-O 3.45Å; Y27-D101 WeakPolarHBondContact CA-O 3.43Å
28T98.2Very high96.3Very high23 Ų2362 Ų6214%0.14131%0.308CS..EExtended strand (participates in β ladder)trans-130.1125.4162.8-58.90000108.7M30 K36 F100 D101T28-M30 HydrophobicContact CG2-CG 4.4Å; T28-K36 HydrophobicContact CG2-CD 3.71Å; T28-K36 HydrophobicContact CG2-CG 3.89Å; T28-F100 CarbonylContact O-C 3.59Å; T28-F100 WeakPolarHBondContact O-CA 3.37Å; T28-D101 PolarHBondContact N-O 2.86Å; T28-D101 PolarHBondContact O-N 3.41Å
29G97.9Very high96.3Very high0 Ų054.9 Ų54.90%028%0.278CS..EExtended strand (participates in β ladder)trans-103.1132.2176.900000112K36 F37 D38G29-K36 WeakPolarHBondContact O-CA 3.31Å; G29-F37 WeakPolarHBondContact O-CD1 3.08Å; G29-F37 PolarHBondContact O-N 3.11Å; G29-D38 PolarHBondContact N-O 2.81Å; G29-D38 PolarHBondContact O-N 3.04Å
30M97.4Very high96.4Very high55 Ų5544.7 Ų44.727%0.27124%0.24SC..EExtended strand (participates in β ladder)trans-130.6147.6179.8-60.8172-74.600111T28 K35 K36 F37 V99T28-M30 HydrophobicContact CG2-CG 4.4Å; M30-K35 WeakPolarHBondContact CA-O 3.34Å; M30-K36 HydrophobicContact CG-CB 4.32Å; M30-F37 VanDerWaalsContact C-CE1 3.42Å; M30-F37 WeakPolarHBondContact O-CE1 3.46Å; M30-V99 HydrophobicContact CE-CG1 4.21Å; M30-V99 PolarHBondContact N-O 2.93Å; M30-V99 PolarHBondContact O-N 2.89Å
31L95.9Very high96.4Very high20 Ų2046.1 Ų46.111%0.10523%0.231CC..EExtended strand (participates in β ladder)trans-73.9167.2165.4-61.1-179.4000110.1D33 G34 K35 F37 I92 A96 L98L31-D33 VanDerWaalsContact CB-OD1 3.29Å; L31-D33 WeakPolarHBondContact CB-OD1 3.38Å; L31-D33 PolarHBondContact O-N 3.17Å; L31-G34 WeakPolarHBondContact O-CA 3.21Å; L31-G34 PolarHBondContact O-N 2.66Å; L31-K35 HydrophobicContact CD1-CB 4.45Å; L31-K35 PolarHBondContact N-O 2.9Å; L31-F37 HydrophobicContact CD2-CD1 4.02Å; L31-F37 HydrophobicContact CD2-CE1 4.4Å; L31-F37 HydrophobicContact CG-CD1 4.13Å; L31-I92 HydrophobicContact CD2-CG2 4.47Å; L31-A96 HydrophobicContact CD2-CB 4.36Å; L31-L98 HydrophobicContact CD2-CD2 3.77Å
32E91.5Very high96.4Very high145 Ų14547.9 Ų47.968%0.67824%0.243SC*.THydrogen-bonded Turntrans-60.9-25.5179.7-157.9176.3116.600113G34 T97E32-G34 PolarHBondContact O-N 2.86Å; E32-T97 WeakPolarHBondContact OE2-CB 3.29Å; E32-T97 PolarHBondContact OE2-OG1 2.82Å
33D92Very high96.3Very high124 Ų12452.5 Ų52.566%0.66326%0.257SS*.THydrogen-bonded Turntrans-770.6173.368.62.4000114L31 K35L31-D33 VanDerWaalsContact CB-OD1 3.29Å; L31-D33 WeakPolarHBondContact CB-OD1 3.38Å; L31-D33 PolarHBondContact O-N 3.17Å; D33-K35 VanDerWaalsContact C-N 3.33Å; D33-K35 WeakPolarHBondContact OD1-CB 3.45Å; D33-K35 PolarHBondContact OD1-N 3.07Å
34G92.9Very high96.1Very high48 Ų4859.5 Ų59.550%0.49529%0.294SS..SBendtrans84.2-0.7-177.900000114.5L31 E32 K36L31-G34 WeakPolarHBondContact O-CA 3.21Å; L31-G34 PolarHBondContact O-N 2.66Å; E32-G34 PolarHBondContact O-N 2.86Å; G34-K36 PolarHBondContact O-N 2.99Å; G34-K36 VanDerWaalsContact O-N 3.13Å
35K94.8Very high96Very high141 Ų14166.6 Ų66.661%0.61332%0.324SS*.  trans-68.7112.8177.5-173.8178.4177.7-177.90110.2M30 L31 D33 F37M30-K35 WeakPolarHBondContact CA-O 3.34Å; L31-K35 HydrophobicContact CD1-CB 4.45Å; L31-K35 PolarHBondContact N-O 2.9Å; D33-K35 VanDerWaalsContact C-N 3.33Å; D33-K35 WeakPolarHBondContact OD1-CB 3.45Å; D33-K35 PolarHBondContact OD1-N 3.07Å; K35-F37 PolarHBondContact O-N 3.21Å
36K96.8Very high96Very high105 Ų10569 Ų6946%0.45734%0.34SS..EExtended strand (participates in β ladder)trans-62.3128.2170.4-176.3178.264.4174.30110.1T28 G29 M30 G34 D42T28-K36 HydrophobicContact CG2-CD 3.71Å; T28-K36 HydrophobicContact CG2-CG 3.89Å; G29-K36 WeakPolarHBondContact O-CA 3.31Å; M30-K36 HydrophobicContact CG-CB 4.32Å; G34-K36 PolarHBondContact O-N 2.99Å; G34-K36 VanDerWaalsContact O-N 3.13Å; K36-D42 WeakPolarHBondContact CE-OD2 3.3Å; K36-D42 IonicContact NZ-OD1 3.29Å; K36-D42 IonicContact NZ-OD2 3.36Å; K36-D42 PolarHBondContact NZ-OD2 2.62Å
37F95.6Very high96Very high40 Ų4071 Ų7118%0.17535%0.348CS..EExtended strand (participates in β ladder)trans-112.4-24176.364.4-102.3000112.9G29 M30 L31 K35 I91 I92 L98 F100G29-F37 WeakPolarHBondContact O-CD1 3.08Å; G29-F37 PolarHBondContact O-N 3.11Å; M30-F37 VanDerWaalsContact C-CE1 3.42Å; M30-F37 WeakPolarHBondContact O-CE1 3.46Å; L31-F37 HydrophobicContact CD2-CD1 4.02Å; L31-F37 HydrophobicContact CD2-CE1 4.4Å; L31-F37 HydrophobicContact CG-CD1 4.13Å; K35-F37 PolarHBondContact O-N 3.21Å; F37-I91 HydrophobicContact CB-CG2 3.73Å; F37-I91 HydrophobicContact CD2-CG2 4.13Å; F37-I91 HydrophobicContact CG-CG2 4.26Å; F37-I92 HydrophobicContact CD2-CD1 4.26Å; F37-I92 HydrophobicContact CD2-CG1 4.38Å; F37-I92 HydrophobicContact CE2-CD1 4.02Å; F37-I92 HydrophobicContact CG-CG1 4.49Å; F37-I92 HydrophobicContact CZ-CD1 4.28Å; F37-L98 HydrophobicContact CE1-CD2 3.87Å; F37-L98 HydrophobicContact CZ-CD1 4.18Å; F37-L98 HydrophobicContact CZ-CD2 4.26Å; F37-F100 HydrophobicContact CE2-CE1 4.15Å; F37-F100 HydrophobicContact CE2-CZ 4.2Å; F37-F100 AromaticContact CZ-CE1 3.75Å; F37-F100 HydrophobicContact CZ-CE1 3.75Å; F37-F100 HydrophobicContact CZ-CE2 4.34Å; F37-F100 AromaticContact CZ-CZ 3.61Å; F37-F100 HydrophobicContact CZ-CZ 3.61Å
38D95.3Very high95.9Very high47 Ų4775.2 Ų75.225%0.25137%0.367SS..EExtended strand (participates in β ladder)trans-155.9151.5179.2-168.214.8000112Y27 G29 R43Y27-D38 HydrophobicContact CE2-CB 4.18Å; Y27-D38 WeakPolarHBondContact CE2-OD2 3.36Å; Y27-D38 VanDerWaalsContact CZ-OD2 3.31Å; Y27-D38 PolarHBondContact OH-OD2 2.99Å; G29-D38 PolarHBondContact N-O 2.81Å; G29-D38 PolarHBondContact O-N 3.04Å; D38-R43 IonicContact OD1-CZ 2.84Å; D38-R43 IonicContact OD1-NH1 3.17Å; D38-R43 PolarHBondContact OD1-NH1 2.79Å; D38-R43 IonicContact OD1-NH2 3.7Å; D38-R43 PolarHBondContact OD1-NH2 2.93Å; D38-R43 IonicContact OD2-NH2 3.36Å
39S97.4Very high95.9Very high3 Ų374.2 Ų74.22%0.02136%0.361CS..EExtended strand (participates in β ladder)trans-158123.9176.21700000111.2Y27 R41 D42Y27-S39 WeakPolarHBondContact O-CA 3.25Å; S39-R41 VanDerWaalsContact C-N 3.29Å; S39-R41 PolarHBondContact OG-N 2.88Å; S39-D42 WeakPolarHBondContact CB-OD1 3.16Å; S39-D42 WeakPolarHBondContact CB-OD2 3.04Å; S39-D42 PolarHBondContact OG-N 2.93Å; S39-D42 VanDerWaalsContact OG-N 3.11Å; S39-D42 PolarHBondContact OG-OD1 2.93Å
40S97.6Very high95.9Very high0 Ų077 Ų770%037%0.374CS..THydrogen-bonded Turntrans-71.9-25169.662.30000112.8H26 Y27 R43 N44 K45H26-S40 WeakPolarHBondContact CA-OG 3.49Å; H26-S40 PolarHBondContact ND1-OG 2.96Å; Y27-S40 PolarHBondContact N-OG 3.4Å; Y27-S40 PolarHBondContact O-N 2.95Å; Y27-S40 PolarHBondContact O-OG 2.76Å; S40-R43 PolarHBondContact O-N 3.47Å; S40-N44 PolarHBondContact O-N 2.96Å; S40-K45 PolarHBondContact O-N 3.2Å
41R95.8Very high95.9Very high72 Ų7274.7 Ų74.727%0.27236%0.363SS..THydrogen-bonded Turntrans-70.6-38.2179.5-60.7-174.6-172.2-80.82.5110.6H26 S39 R43 N44 E103H26-R41 HydrophobicContact CB-CG 4.02Å; H26-R41 VanDerWaalsContact CB-CZ 3.47Å; S39-R41 VanDerWaalsContact C-N 3.29Å; S39-R41 PolarHBondContact OG-N 2.88Å; R41-R43 PolarHBondContact O-N 2.82Å; R41-N44 PolarHBondContact O-N 3.37Å; R41-N44 PolarHBondContact O-OD1 2.86Å; R41-E103 IonicContact CZ-OE2 2.66Å; R41-E103 VanDerWaalsContact CZ-OE2 3.23Å; R41-E103 IonicContact NH1-OE2 2.73Å; R41-E103 PolarHBondContact NH1-OE2 2.76Å; R41-E103 VanDerWaalsContact NH2-CB 3.25Å; R41-E103 IonicContact NH2-OE2 3.68Å; R41-E103 PolarHBondContact NH2-OE2 3.24Å
42D96.2Very high95.9Very high96 Ų9675.1 Ų75.151%0.51337%0.373SS..THydrogen-bonded Turntrans-62.7-29.8176.4-62.711.8000111.4K36 S39K36-D42 WeakPolarHBondContact CE-OD2 3.3Å; K36-D42 IonicContact NZ-OD1 3.29Å; K36-D42 IonicContact NZ-OD2 3.36Å; K36-D42 PolarHBondContact NZ-OD2 2.62Å; S39-D42 WeakPolarHBondContact CB-OD1 3.16Å; S39-D42 WeakPolarHBondContact CB-OD2 3.04Å; S39-D42 PolarHBondContact OG-N 2.93Å; S39-D42 VanDerWaalsContact OG-N 3.11Å; S39-D42 PolarHBondContact OG-OD1 2.93Å
43R95.5Very high96Very high131 Ų13174.3 Ų74.349%0.49437%0.367SS..THydrogen-bonded Turntrans-86-3.9175.8-65-172.4-73.2-93.82.1114Y27 D38 S40 R41 K45Y27-R43 PolarHBondContact OH-NH2 2.68Å; Y27-R43 VanDerWaalsContact OH-NH2 3.07Å; D38-R43 IonicContact OD1-CZ 2.84Å; D38-R43 IonicContact OD1-NH1 3.17Å; D38-R43 PolarHBondContact OD1-NH1 2.79Å; D38-R43 IonicContact OD1-NH2 3.7Å; D38-R43 PolarHBondContact OD1-NH2 2.93Å; D38-R43 IonicContact OD2-NH2 3.36Å; S40-R43 PolarHBondContact O-N 3.47Å; R41-R43 PolarHBondContact O-N 2.82Å; R43-K45 PolarHBondContact O-N 2.65Å; R43-K45 VanDerWaalsContact O-N 3.08Å
44N94.5Very high96.1Very high146 Ų14676.8 Ų76.878%0.78137%0.374SS*.THydrogen-bonded Turntrans49.731.1-172.9-65.9-51.1000113.8S40 R41S40-N44 PolarHBondContact O-N 2.96Å; R41-N44 PolarHBondContact O-N 3.37Å; R41-N44 PolarHBondContact O-OD1 2.86Å
45K96.4Very high96.1Very high155 Ų15580 Ų8067%0.67438%0.376SS*.  trans-138.3116.5-176.9-174.6176.6177.6-178.80110S40 R43S40-K45 PolarHBondContact O-N 3.2Å; R43-K45 PolarHBondContact O-N 2.65Å; R43-K45 VanDerWaalsContact O-N 3.08Å
46P97.5Very high96.2Very high50 Ų5074.6 Ų74.633%0.32536%0.355SS..  trans-56143.8172.7-25.834.2000111.6V24 V25 L105V24-P46 HydrophobicContact CG1-CB 3.65Å; V25-P46 WeakPolarHBondContact O-CA 3.42Å; P46-L105 HydrophobicContact CB-CD1 3.93Å; P46-L105 HydrophobicContact CG-CD1 3.9Å
47F98Very high96.2Very high72 Ų7270.8 Ų70.832%0.31634%0.34SS..EExtended strand (participates in β ladder)trans-89.2140.2172.9-177.9-105.8000109.6V25 Y27 F49 V56 W60V25-F47 HydrophobicContact CG2-CB 4.23Å; V25-F47 HydrophobicContact CG2-CD1 4.25Å; V25-F47 PolarHBondContact N-O 2.84Å; V25-F47 PolarHBondContact O-N 3.24Å; Y27-F47 HydrophobicContact CD1-CB 4.13Å; Y27-F47 HydrophobicContact CE1-CB 3.7Å; Y27-F47 HydrophobicContact CE1-CD1 4.35Å; Y27-F47 AromaticContact CE1-CG 3.99Å; Y27-F47 HydrophobicContact CE1-CG 3.99Å; F47-F49 AromaticContact CD1-CD1 3.96Å; F47-F49 HydrophobicContact CD1-CD1 3.96Å; F47-F49 HydrophobicContact CE1-CB 3.82Å; F47-F49 AromaticContact CE1-CD1 3.84Å; F47-F49 HydrophobicContact CE1-CD1 3.84Å; F47-F49 HydrophobicContact CE1-CG 4.17Å; F47-F49 HydrophobicContact CZ-CB 4.35Å; F47-V56 HydrophobicContact CE1-CG1 3.69Å; F47-V56 HydrophobicContact CZ-CG1 4.12Å; F47-W60 AromaticContact CD1-CZ3 3.99Å; F47-W60 HydrophobicContact CD1-CZ3 3.99Å; F47-W60 HydrophobicContact CE1-CZ3 4.3Å
48K97.5Very high96.2Very high107 Ų10775.1 Ų75.147%0.46536%0.355SS..EExtended strand (participates in β ladder)trans-121135.4179.3-61.6-166.8172.3-162.80108.9T22 C23 V24 E108T22-K48 HydrophobicContact CG2-CB 4.15Å; T22-K48 HydrophobicContact CG2-CD 4.43Å; C23-K48 WeakPolarHBondContact O-CA 3.42Å; V24-K48 HydrophobicContact CG1-CG 4.31Å; V24-K48 HydrophobicContact CG2-CD 4.26Å; V24-K48 HydrophobicContact CG2-CG 4.08Å; K48-E108 IonicContact NZ-OE1 2.89Å; K48-E108 PolarHBondContact NZ-OE1 3.17Å; K48-E108 IonicContact NZ-OE2 2.71Å; K48-E108 PolarHBondContact NZ-OE2 3.33Å
49F97.8Very high96.3Very high2 Ų272.9 Ų72.91%0.00934%0.343CS..EExtended strand (participates in β ladder)trans-149.3154171.970.1-83000110T22 C23 V25 F47 L51 E55 V56 W60 V64T22-F49 CarbonylContact C-O 3.48Å; T22-F49 WeakPolarHBondContact CA-O 3.34Å; C23-F49 HydrophobicContact CB-CD1 4.06Å; C23-F49 HydrophobicContact CB-CE1 3.57Å; C23-F49 HydrophobicContact CB-CE2 4.14Å; C23-F49 HydrophobicContact CB-CZ 3.62Å; C23-F49 PolarHBondContact N-O 3.29Å; C23-F49 PolarHBondContact O-N 2.64Å; V25-F49 HydrophobicContact CG1-CE1 4.11Å; V25-F49 HydrophobicContact CG2-CE1 4.19Å; F47-F49 AromaticContact CD1-CD1 3.96Å; F47-F49 HydrophobicContact CD1-CD1 3.96Å; F47-F49 HydrophobicContact CE1-CB 3.82Å; F47-F49 AromaticContact CE1-CD1 3.84Å; F47-F49 HydrophobicContact CE1-CD1 3.84Å; F47-F49 HydrophobicContact CE1-CG 4.17Å; F47-F49 HydrophobicContact CZ-CB 4.35Å; F49-L51 HydrophobicContact CE2-CD1 4.16Å; F49-E55 WeakPolarHBondContact CA-OE2 3.45Å; F49-E55 HydrophobicContact CB-CB 4.42Å; F49-V56 HydrophobicContact CB-CG1 3.82Å; F49-V56 HydrophobicContact CD1-CG1 4.27Å; F49-V56 HydrophobicContact CD2-CG1 4.04Å; F49-V56 HydrophobicContact CD2-CG2 3.72Å; F49-V56 HydrophobicContact CE2-CG2 3.84Å; F49-V56 HydrophobicContact CG-CG1 3.79Å; F49-V56 HydrophobicContact CG-CG2 4.32Å; F49-W60 HydrophobicContact CD1-CE3 4.28Å; F49-W60 HydrophobicContact CD1-CZ3 4.23Å; F49-W60 AromaticContact CE1-CE3 3.75Å; F49-W60 HydrophobicContact CE1-CE3 3.75Å; F49-W60 AromaticContact CE1-CZ3 3.84Å; F49-W60 HydrophobicContact CE1-CZ3 3.84Å; F49-W60 HydrophobicContact CZ-CE3 4.09Å; F49-V64 HydrophobicContact CZ-CB 4.06Å; F49-V64 HydrophobicContact CZ-CG1 3.94Å; F49-V64 HydrophobicContact CZ-CG2 4.09Å
50M97.7Very high96.4Very high58 Ų5873.2 Ų73.229%0.28634%0.343SS..EExtended strand (participates in β ladder)trans-91.9125175.8-170.4177.8-61.800111Q21 G52 K53 E55Q21-M50 WeakPolarHBondContact O-CA 3.48Å; M50-G52 PolarHBondContact O-N 2.92Å; M50-K53 HydrophobicContact CB-CB 4.2Å; M50-K53 HydrophobicContact CB-CG 3.82Å; M50-K53 HydrophobicContact CG-CB 4.48Å; M50-K53 HydrophobicContact CG-CG 3.63Å; M50-K53 PolarHBondContact O-N 2.82Å; M50-K53 HydrophobicContact SD-CD 4.1Å; M50-K53 WeakPolarHBondContact SD-CE 3.43Å; M50-K53 HydrophobicContact SD-CG 3.43Å; M50-K53 WeakPolarHBondContact SD-CG 3.48Å; M50-E55 PolarHBondContact N-OE2 3.45Å
51L97.3Very high96.3Very high7 Ų774.4 Ų74.44%0.03735%0.349CS..THydrogen-bonded Turntrans-68.3132.2179.6-16876.8000111.3P17 G20 Q21 F49 E61 A65P17-L51 HydrophobicContact CB-CD2 3.73Å; G20-L51 PolarHBondContact N-O 2.93Å; Q21-L51 PolarHBondContact O-N 2.8Å; F49-L51 HydrophobicContact CE2-CD1 4.16Å; L51-E61 WeakPolarHBondContact CD1-O 3.32Å; L51-E61 WeakPolarHBondContact CD1-OE2 3.34Å; L51-A65 HydrophobicContact CD1-CB 4.3Å; L51-A65 HydrophobicContact CD2-CB 4.07Å
52G95.6Very high96.3Very high29 Ų2974.3 Ų74.330%0.29935%0.352SS..THydrogen-bonded Turntrans81.414.9178.400000114.1M50 E61M50-G52 PolarHBondContact O-N 2.92Å; G52-E61 WeakPolarHBondContact CA-OE2 3.39Å; G52-E61 PolarHBondContact N-OE2 3.13Å
53K95Very high96.4Very high128 Ų12869.8 Ų69.856%0.55733%0.327SS*.THydrogen-bonded Turntrans-105.6-0.3175.4-69.7-62.6-171.8175.20114.1M50 E55M50-K53 HydrophobicContact CB-CB 4.2Å; M50-K53 HydrophobicContact CB-CG 3.82Å; M50-K53 HydrophobicContact CG-CB 4.48Å; M50-K53 HydrophobicContact CG-CG 3.63Å; M50-K53 PolarHBondContact O-N 2.82Å; M50-K53 HydrophobicContact SD-CD 4.1Å; M50-K53 WeakPolarHBondContact SD-CE 3.43Å; M50-K53 HydrophobicContact SD-CG 3.43Å; M50-K53 WeakPolarHBondContact SD-CG 3.48Å; K53-E55 HydrophobicContact CB-CG 3.96Å; K53-E55 PolarHBondContact O-N 3.42Å
54Q93.4Very high96.5Very high175 Ų17563.5 Ų63.582%0.81830%0.304SS*.THydrogen-bonded Turntrans59.932.4-179.8-54.8178.3-38.300112.1V56 E61Q54-V56 VanDerWaalsContact C-N 3.25Å; Q54-E61 WeakPolarHBondContact CA-OE1 3.37Å; Q54-E61 PolarHBondContact N-OE1 3.41Å
55E93.6Very high96.6Very high116 Ų11658.2 Ų58.254%0.54228%0.28SS..SBendtrans-77.5-17.3174.3-66.9-177.3166.800112F49 M50 K53F49-E55 WeakPolarHBondContact CA-OE2 3.45Å; F49-E55 HydrophobicContact CB-CB 4.42Å; M50-E55 PolarHBondContact N-OE2 3.45Å; K53-E55 HydrophobicContact CB-CG 3.96Å; K53-E55 PolarHBondContact O-N 3.42Å
56V96.1Very high96.7Very high27 Ų2756 Ų5616%0.16427%0.272CS..SBendtrans-129.6167.8-179.6-63.70000110.3F47 F49 Q54 W60 E61F47-V56 HydrophobicContact CE1-CG1 3.69Å; F47-V56 HydrophobicContact CZ-CG1 4.12Å; F49-V56 HydrophobicContact CB-CG1 3.82Å; F49-V56 HydrophobicContact CD1-CG1 4.27Å; F49-V56 HydrophobicContact CD2-CG1 4.04Å; F49-V56 HydrophobicContact CD2-CG2 3.72Å; F49-V56 HydrophobicContact CE2-CG2 3.84Å; F49-V56 HydrophobicContact CG-CG1 3.79Å; F49-V56 HydrophobicContact CG-CG2 4.32Å; Q54-V56 VanDerWaalsContact C-N 3.25Å; V56-W60 HydrophobicContact CB-CB 4.04Å; V56-W60 HydrophobicContact CB-CE3 4.47Å; V56-W60 HydrophobicContact CG1-CE3 4.27Å; V56-W60 HydrophobicContact CG2-CB 3.6Å; V56-E61 HydrophobicContact CG2-CG 3.96Å
57I96.5Very high96.7Very high26 Ų2653.6 Ų53.613%0.13326%0.257CS..  trans-58.2150.6175.860.5173.6000111.6G59 W60 E61 I77 A82 Y83 L98 F100I57-G59 PolarHBondContact O-N 2.82Å; I57-G59 VanDerWaalsContact O-N 3.16Å; I57-W60 HydrophobicContact CG1-CB 4.15Å; I57-W60 HydrophobicContact CG1-CG 4.04Å; I57-W60 WeakPolarHBondContact O-CB 3.45Å; I57-W60 PolarHBondContact O-N 3.02Å; I57-E61 PolarHBondContact O-N 3.32Å; I57-I77 HydrophobicContact CD1-CD1 3.88Å; I57-A82 HydrophobicContact CD1-CB 4.12Å; I57-Y83 HydrophobicContact CG2-CD2 4.35Å; I57-Y83 HydrophobicContact CG2-CE1 4.27Å; I57-Y83 HydrophobicContact CG2-CE2 3.87Å; I57-L98 HydrophobicContact CD1-CD1 4.34Å; I57-F100 HydrophobicContact CD1-CE2 3.83Å; I57-F100 HydrophobicContact CD1-CZ 4.08Å
58R96.6Very high96.7Very high130 Ų13050.3 Ų50.349%0.49124%0.243SC..Hα-helixtrans-56.3-36.9-175.6-173.4179.6176-178.3-4.9113.3W60 E61 E62 Y81R58-W60 PolarHBondContact O-N 2.51Å; R58-E61 WeakPolarHBondContact O-CB 3Å; R58-E61 PolarHBondContact O-N 2.93Å; R58-E62 IonicContact CZ-OE1 3.32Å; R58-E62 IonicContact NE-OE1 2.78Å; R58-E62 PolarHBondContact NE-OE1 2.85Å; R58-E62 IonicContact NH2-OE1 2.97Å; R58-E62 PolarHBondContact NH2-OE1 2.82Å; R58-E62 PolarHBondContact O-N 2.9Å; R58-Y81 HydrophobicContact CB-CD1 4.12Å; R58-Y81 HydrophobicContact CB-CG 4.43Å; R58-Y81 HydrophobicContact CG-CD1 3.62Å; R58-Y81 HydrophobicContact CG-CE1 3.92Å; R58-Y81 HydrophobicContact CG-CG 4.31Å; R58-Y81 VanDerWaalsContact CZ-CZ 3.4Å; R58-Y81 VanDerWaalsContact CZ-OH 3.24Å; R58-Y81 PolarHBondContact N-O 2.91Å; R58-Y81 PolarHBondContact NH2-OH 2.8Å
59G97.5Very high96.7Very high0 Ų046.8 Ų46.80%023%0.23CC..Hα-helixtrans-63.7-27.7177.900000113.4I57 G63 Y81I57-G59 PolarHBondContact O-N 2.82Å; I57-G59 VanDerWaalsContact O-N 3.16Å; G59-G63 WeakPolarHBondContact O-CA 3.35Å; G59-G63 PolarHBondContact O-N 3.45Å; G59-Y81 PolarHBondContact N-O 3.33Å
60W97.6Very high96.8Very high10 Ų1048.6 Ų48.64%0.03825%0.25CC..Hα-helixtrans-75.6-44.7171.7-87.851.1000112.1V25 Y27 F47 F49 V56 I57 R58 E62 G63 V64 F100 V102V25-W60 HydrophobicContact CG2-CH2 3.93Å; V25-W60 HydrophobicContact CG2-CZ3 3.65Å; Y27-W60 AromaticContact CD1-CH2 3.43Å; Y27-W60 HydrophobicContact CD1-CH2 3.43Å; Y27-W60 VanDerWaalsContact CD1-CH2 3.43Å; Y27-W60 HydrophobicContact CD1-CZ2 4.08Å; Y27-W60 HydrophobicContact CD1-CZ3 4.45Å; Y27-W60 HydrophobicContact CD2-CH2 4.08Å; Y27-W60 AromaticContact CD2-CZ2 3.85Å; Y27-W60 HydrophobicContact CD2-CZ2 3.85Å; Y27-W60 AromaticContact CE1-CH2 3.99Å; Y27-W60 HydrophobicContact CE1-CH2 3.99Å; Y27-W60 HydrophobicContact CE2-CZ2 4.48Å; Y27-W60 AromaticContact CG-CH2 3.44Å; Y27-W60 HydrophobicContact CG-CH2 3.44Å; Y27-W60 VanDerWaalsContact CG-CH2 3.44Å; Y27-W60 AromaticContact CG-CZ2 3.61Å; Y27-W60 HydrophobicContact CG-CZ2 3.61Å; F47-W60 AromaticContact CD1-CZ3 3.99Å; F47-W60 HydrophobicContact CD1-CZ3 3.99Å; F47-W60 HydrophobicContact CE1-CZ3 4.3Å; F49-W60 HydrophobicContact CD1-CE3 4.28Å; F49-W60 HydrophobicContact CD1-CZ3 4.23Å; F49-W60 AromaticContact CE1-CE3 3.75Å; F49-W60 HydrophobicContact CE1-CE3 3.75Å; F49-W60 AromaticContact CE1-CZ3 3.84Å; F49-W60 HydrophobicContact CE1-CZ3 3.84Å; F49-W60 HydrophobicContact CZ-CE3 4.09Å; V56-W60 HydrophobicContact CB-CB 4.04Å; V56-W60 HydrophobicContact CB-CE3 4.47Å; V56-W60 HydrophobicContact CG1-CE3 4.27Å; V56-W60 HydrophobicContact CG2-CB 3.6Å; I57-W60 HydrophobicContact CG1-CB 4.15Å; I57-W60 HydrophobicContact CG1-CG 4.04Å; I57-W60 WeakPolarHBondContact O-CB 3.45Å; I57-W60 PolarHBondContact O-N 3.02Å; R58-W60 PolarHBondContact O-N 2.51Å; W60-E62 PolarHBondContact O-N 2.88Å; W60-G63 PolarHBondContact O-N 3.15Å; W60-V64 HydrophobicContact CE3-CG2 4.33Å; W60-V64 VanDerWaalsContact O-CB 3.29Å; W60-V64 WeakPolarHBondContact O-CB 3.08Å; W60-V64 WeakPolarHBondContact O-CG2 3.41Å; W60-V64 PolarHBondContact O-N 2.95Å; W60-F100 AromaticContact CE2-CD1 3.93Å; W60-F100 AromaticContact CZ2-CD1 3.71Å; W60-F100 HydrophobicContact CZ2-CD1 3.71Å; W60-F100 AromaticContact CZ2-CE1 3.99Å; W60-F100 HydrophobicContact CZ2-CE1 3.99Å; W60-F100 HydrophobicContact CZ2-CG 4.33Å; W60-F100 AromaticContact NE1-CD1 3.52Å; W60-F100 AromaticContact NE1-CD2 3.55Å; W60-F100 AromaticContact NE1-CE1 3.6Å; W60-F100 AromaticContact NE1-CE2 3.63Å; W60-F100 AromaticContact NE1-CG 3.47Å; W60-F100 AromaticContact NE1-CZ 3.65Å; W60-V102 HydrophobicContact CZ2-CG2 4.02Å
61E96.2Very high96.8Very high25 Ų2546.6 Ų46.612%0.11724%0.239CC..Hα-helixtrans-54.1-42.8175.5-69.1-74.4-173.800111.4L51 G52 Q54 V56 I57 R58 A65L51-E61 WeakPolarHBondContact CD1-O 3.32Å; L51-E61 WeakPolarHBondContact CD1-OE2 3.34Å; G52-E61 WeakPolarHBondContact CA-OE2 3.39Å; G52-E61 PolarHBondContact N-OE2 3.13Å; Q54-E61 WeakPolarHBondContact CA-OE1 3.37Å; Q54-E61 PolarHBondContact N-OE1 3.41Å; V56-E61 HydrophobicContact CG2-CG 3.96Å; I57-E61 PolarHBondContact O-N 3.32Å; R58-E61 WeakPolarHBondContact O-CB 3Å; R58-E61 PolarHBondContact O-N 2.93Å; E61-A65 VanDerWaalsContact O-CB 3.29Å; E61-A65 WeakPolarHBondContact O-CB 3.42Å
62E96.7Very high96.9Very high71 Ų7150.5 Ų50.533%0.33225%0.254SS..Hα-helixtrans-86.3-36-179.7-65.9-173.8-157.400113.4V3 R58 W60 Q66 Y81V3-E62 HydrophobicContact CG1-CB 3.82Å; R58-E62 IonicContact CZ-OE1 3.32Å; R58-E62 IonicContact NE-OE1 2.78Å; R58-E62 PolarHBondContact NE-OE1 2.85Å; R58-E62 IonicContact NH2-OE1 2.97Å; R58-E62 PolarHBondContact NH2-OE1 2.82Å; R58-E62 PolarHBondContact O-N 2.9Å; W60-E62 PolarHBondContact O-N 2.88Å; E62-Q66 WeakPolarHBondContact O-CG 3.45Å; E62-Q66 PolarHBondContact O-NE2 2.79Å; E62-Y81 WeakPolarHBondContact OE1-CE1 3.38Å; E62-Y81 WeakPolarHBondContact OE2-CE1 3.19Å
63G97.5Very high97Very high0 Ų049.1 Ų49.10%024%0.239CC..Hα-helixtrans-74.5-46.6-176.900000112.6G59 W60 A65 Q66G59-G63 WeakPolarHBondContact O-CA 3.35Å; G59-G63 PolarHBondContact O-N 3.45Å; W60-G63 PolarHBondContact O-N 3.15Å; G63-A65 VanDerWaalsContact C-N 3.31Å; G63-A65 PolarHBondContact O-N 3.41Å; G63-Q66 WeakPolarHBondContact O-CB 3.36Å; G63-Q66 PolarHBondContact O-N 2.96Å
64V97.8Very high97.1Very high0 Ų046.7 Ų46.70%023%0.229CC..Hα-helixtrans-69-32.5-179.9-179.50000111P17 C23 F49 W60 Q66 M67 L75 V102 L104P17-V64 HydrophobicContact CG-CG1 4.36Å; P17-V64 WeakPolarHBondContact CG-O 3.43Å; C23-V64 HydrophobicContact CB-CG1 4.48Å; F49-V64 HydrophobicContact CZ-CB 4.06Å; F49-V64 HydrophobicContact CZ-CG1 3.94Å; F49-V64 HydrophobicContact CZ-CG2 4.09Å; W60-V64 HydrophobicContact CE3-CG2 4.33Å; W60-V64 VanDerWaalsContact O-CB 3.29Å; W60-V64 WeakPolarHBondContact O-CB 3.08Å; W60-V64 WeakPolarHBondContact O-CG2 3.41Å; W60-V64 PolarHBondContact O-N 2.95Å; V64-Q66 PolarHBondContact O-N 2.75Å; V64-Q66 VanDerWaalsContact O-N 3.15Å; V64-M67 HydrophobicContact CG2-SD 4.44Å; V64-M67 WeakPolarHBondContact O-CB 3.44Å; V64-M67 PolarHBondContact O-N 2.83Å; V64-L75 HydrophobicContact CG2-CD1 4.28Å; V64-V102 HydrophobicContact CG2-CG1 4.31Å; V64-L104 HydrophobicContact CG1-CD1 4.39Å
65A97.4Very high97.4Very high35 Ų3538.3 Ų38.329%0.28919%0.19SC..THydrogen-bonded Turntrans-60.2-22.9174.200000113.8L51 E61 G63L51-A65 HydrophobicContact CD1-CB 4.3Å; L51-A65 HydrophobicContact CD2-CB 4.07Å; E61-A65 VanDerWaalsContact O-CB 3.29Å; E61-A65 WeakPolarHBondContact O-CB 3.42Å; G63-A65 VanDerWaalsContact C-N 3.31Å; G63-A65 PolarHBondContact O-N 3.41Å
66Q96.6Very high97.6Very high107 Ų10734.4 Ų34.450%0.517%0.174SC..THydrogen-bonded Turntrans-88.4-8.6176-65.417167.500113V5 F16 E62 G63 V64V5-Q66 HydrophobicContact CG2-CB 4.4Å; F16-Q66 WeakPolarHBondContact CE1-O 3.43Å; E62-Q66 WeakPolarHBondContact O-CG 3.45Å; E62-Q66 PolarHBondContact O-NE2 2.79Å; G63-Q66 WeakPolarHBondContact O-CB 3.36Å; G63-Q66 PolarHBondContact O-N 2.96Å; V64-Q66 PolarHBondContact O-N 2.75Å; V64-Q66 VanDerWaalsContact O-N 3.15Å
67M98.1Very high97.7Very high0 Ų033.1 Ų33.10%017%0.166CC..PPolyproline II helixtrans-87.1145.5179.9-63.9175.264.800111.1F16 P17 V64 Q71 A73 V102 L104F16-M67 WeakPolarHBondContact CD1-O 3.45Å; P17-M67 WeakPolarHBondContact CD-O 3.36Å; V64-M67 HydrophobicContact CG2-SD 4.44Å; V64-M67 WeakPolarHBondContact O-CB 3.44Å; V64-M67 PolarHBondContact O-N 2.83Å; M67-Q71 VanDerWaalsContact CA-OE1 3.25Å; M67-Q71 HydrophobicContact CB-CB 4.46Å; M67-Q71 HydrophobicContact CE-CB 4.26Å; M67-Q71 HydrophobicContact CE-CG 4.37Å; M67-Q71 WeakPolarHBondContact CE-O 3.48Å; M67-A73 HydrophobicContact CE-CB 3.86Å; M67-A73 HydrophobicContact CG-CB 4.32Å; M67-A73 HydrophobicContact SD-CB 4.06Å; M67-V102 HydrophobicContact CE-CB 4.36Å; M67-V102 HydrophobicContact CE-CG1 4.25Å; M67-V102 WeakPolarHBondContact CE-O 3.49Å; M67-V102 HydrophobicContact SD-CB 4.31Å; M67-V102 HydrophobicContact SD-CG1 4.16Å; M67-L104 HydrophobicContact CB-CB 4.49Å; M67-L104 HydrophobicContact CB-CD2 4.21Å; M67-L104 HydrophobicContact CE-CB 4.11Å
68S98.3Very high97.7Very high4 Ų432.3 Ų32.33%0.02816%0.163CC..PPolyproline II helixtrans-93.7155170.356.50000111.4G11 D12 G13 T15 G70 Q71G11-S68 WeakPolarHBondContact CA-OG 3.38Å; D12-S68 WeakPolarHBondContact OD1-CB 3.49Å; G13-S68 PolarHBondContact N-OG 3.33Å; T15-S68 CarbonylContact O-C 3.55Å; T15-S68 VanDerWaalsContact O-CA 3.31Å; T15-S68 WeakPolarHBondContact O-CA 3.38Å; S68-G70 PolarHBondContact O-N 3.03Å; S68-Q71 WeakPolarHBondContact O-CB 3.29Å; S68-Q71 PolarHBondContact O-N 3.16Å; S68-Q71 PolarHBondContact OG-OE1 2.72Å
69V98.3Very high97.7Very high33 Ų3327.5 Ų27.520%0.215%0.148CC..THydrogen-bonded Turntrans-57.6134177.5173.10000110.3G11 D12 T15 Q71 L104 L107G11-V69 CarbonylContact C-O 3.55Å; G11-V69 VanDerWaalsContact CA-O 3.3Å; G11-V69 WeakPolarHBondContact CA-O 3.37Å; D12-V69 PolarHBondContact N-O 3.23Å; T15-V69 HydrophobicContact CG2-CB 4.49Å; T15-V69 HydrophobicContact CG2-CG2 3.75Å; T15-V69 PolarHBondContact O-N 2.92Å; V69-Q71 VanDerWaalsContact C-N 3.29Å; V69-L104 HydrophobicContact CG2-CD2 4.33Å; V69-L107 HydrophobicContact CG2-CD1 3.92Å; V69-L107 HydrophobicContact CG2-CG 3.74Å
70G98.2Very high97.7Very high40 Ų4032.1 Ų32.141%0.41217%0.173SC..THydrogen-bonded Turntrans84.6-8.6-173.500000114.6S68 L104S68-G70 PolarHBondContact O-N 3.03Å; G70-L104 WeakPolarHBondContact CA-O 3.02Å; G70-L104 PolarHBondContact N-O 2.87Å
71Q98.5Very high97.7Very high15 Ų1533.6 Ų33.67%0.0718%0.179CC..  trans-73.3139-178.9-171.1174.9-10.400111.1T7 S9 G11 M67 S68 V69 E103 L104T7-Q71 HydrophobicContact CG2-CG 4.31Å; T7-Q71 PolarHBondContact OG1-NE2 2.93Å; S9-Q71 WeakPolarHBondContact O-CA 3.45Å; S9-Q71 WeakPolarHBondContact O-CG 3.39Å; G11-Q71 VanDerWaalsContact CA-N 3.31Å; M67-Q71 VanDerWaalsContact CA-OE1 3.25Å; M67-Q71 HydrophobicContact CB-CB 4.46Å; M67-Q71 HydrophobicContact CE-CB 4.26Å; M67-Q71 HydrophobicContact CE-CG 4.37Å; M67-Q71 WeakPolarHBondContact CE-O 3.48Å; S68-Q71 WeakPolarHBondContact O-CB 3.29Å; S68-Q71 PolarHBondContact O-N 3.16Å; S68-Q71 PolarHBondContact OG-OE1 2.72Å; V69-Q71 VanDerWaalsContact C-N 3.29Å; Q71-E103 WeakPolarHBondContact O-CA 3.16Å; Q71-L104 PolarHBondContact O-N 3.45Å
72R98.5Very high97.7Very high89 Ų8933.3 Ų33.334%0.33618%0.181SC..EExtended strand (participates in β ladder)trans-110.4128164.4-172.2178.9173.3-166.5-2.1109.3I8 S9 D101 V102 E103I8-R72 WeakPolarHBondContact CA-O 3.45Å; I8-R72 HydrophobicContact CB-CB 4.44Å; I8-R72 HydrophobicContact CB-CG 4.21Å; I8-R72 WeakPolarHBondContact CB-O 3.1Å; I8-R72 HydrophobicContact CD1-CG 4.25Å; I8-R72 HydrophobicContact CG2-CG 4.41Å; I8-R72 PolarHBondContact N-O 3.3Å; S9-R72 PolarHBondContact N-O 2.89Å; S9-R72 PolarHBondContact O-N 3.25Å; R72-D101 WeakPolarHBondContact CG-OD1 3.48Å; R72-D101 IonicContact CZ-OD1 2.82Å; R72-D101 IonicContact CZ-OD2 3.6Å; R72-D101 IonicContact NE-OD1 3.7Å; R72-D101 PolarHBondContact NE-OD1 2.83Å; R72-D101 IonicContact NE-OD2 3.23Å; R72-D101 PolarHBondContact NE-OD2 3.01Å; R72-D101 IonicContact NH2-OD1 3.82Å; R72-D101 IonicContact NH2-OD2 2.65Å; R72-D101 PolarHBondContact NH2-OD2 3.21Å; R72-V102 CarbonylContact C-O 3.54Å; R72-V102 VanDerWaalsContact CA-O 3.25Å; R72-V102 WeakPolarHBondContact CA-O 3.29Å; R72-E103 HydrophobicContact CB-CB 4.34Å; R72-E103 HydrophobicContact CB-CG 4.37Å; R72-E103 HydrophobicContact CG-CB 4.25Å
73A98.4Very high97.6Very high0 Ų033.8 Ų33.80%018%0.18CC..EExtended strand (participates in β ladder)trans-139.3149.6-176.700000111.3V5 E6 M67 L75 V102V5-A73 HydrophobicContact CG1-CB 4Å; E6-A73 CarbonylContact O-C 3.46Å; E6-A73 WeakPolarHBondContact O-CA 3.42Å; E6-A73 WeakPolarHBondContact O-CB 3.36Å; M67-A73 HydrophobicContact CE-CB 3.86Å; M67-A73 HydrophobicContact CG-CB 4.32Å; M67-A73 HydrophobicContact SD-CB 4.06Å; A73-L75 HydrophobicContact CB-CD2 4.44Å; A73-V102 PolarHBondContact N-O 3.1Å; A73-V102 PolarHBondContact O-N 3.05Å
74K98.2Very high97.5Very high77 Ų7734.9 Ų34.934%0.33519%0.191SC..EExtended strand (participates in β ladder)trans-89.1122.9166.1-179.6-178.6168.2-162.80108.7E6 I8 V99 F100E6-K74 HydrophobicContact CB-CB 4.28Å; E6-K74 PolarHBondContact N-O 3.41Å; E6-K74 PolarHBondContact O-N 2.9Å; E6-K74 IonicContact OE2-NZ 2.68Å; I8-K74 HydrophobicContact CD1-CB 4.07Å; I8-K74 HydrophobicContact CG1-CB 4.29Å; K74-V99 HydrophobicContact CD-CG1 4.12Å; K74-V99 VanDerWaalsContact CE-CG1 3.47Å; K74-V99 HydrophobicContact CG-CG1 3.83Å; K74-F100 CarbonylContact C-O 3.46Å; K74-F100 VanDerWaalsContact CA-O 3.24Å; K74-F100 WeakPolarHBondContact CA-O 3.45Å
75L98.2Very high97.4Very high0 Ų037.7 Ų37.70%021%0.214CC..EExtended strand (participates in β ladder)trans-104.3114.2173.8-51-174.1000109.2V3 Q4 V5 V64 A73 I77 V99 F100 V102V3-L75 HydrophobicContact CG2-CB 4.21Å; V3-L75 HydrophobicContact CG2-CD2 4.42Å; Q4-L75 WeakPolarHBondContact O-CA 3.49Å; V5-L75 HydrophobicContact CB-CD2 4.12Å; V5-L75 HydrophobicContact CG1-CD2 3.83Å; V5-L75 HydrophobicContact CG2-CD2 3.83Å; V64-L75 HydrophobicContact CG2-CD1 4.28Å; A73-L75 HydrophobicContact CB-CD2 4.44Å; L75-I77 HydrophobicContact CB-CD1 4.29Å; L75-I77 HydrophobicContact CB-CG1 4.18Å; L75-V99 CarbonylContact O-C 3.57Å; L75-V99 WeakPolarHBondContact O-CA 3.08Å; L75-F100 HydrophobicContact CB-CB 4.26Å; L75-F100 PolarHBondContact N-O 2.99Å; L75-F100 PolarHBondContact O-N 2.88Å; L75-V102 HydrophobicContact CD1-CB 4.37Å; L75-V102 HydrophobicContact CD1-CG2 3.75Å; L75-V102 HydrophobicContact CG-CG2 4.03Å
76T98Very high97.3Very high34 Ų3441.6 Ų41.621%0.20924%0.235CC..EExtended strand (participates in β ladder)trans-97113.6169.7-54.10000108V3 Q4 T97V3-T76 WeakPolarHBondContact CA-O 3.47Å; Q4-T76 PolarHBondContact N-O 3.45Å; Q4-T76 PolarHBondContact O-N 2.86Å; T76-T97 HydrophobicContact CG2-CG2 3.85Å
77I98.1Very high97.2Very high0 Ų036.9 Ų36.90%022%0.215CC..EExtended strand (participates in β ladder)trans-116.7122-170.8-53.9174.8000108.8V3 I57 L75 A82 T97 L98 F100V3-I77 HydrophobicContact CB-CG1 4.32Å; V3-I77 HydrophobicContact CG2-CG1 3.9Å; I57-I77 HydrophobicContact CD1-CD1 3.88Å; L75-I77 HydrophobicContact CB-CD1 4.29Å; L75-I77 HydrophobicContact CB-CG1 4.18Å; I77-A82 HydrophobicContact CG2-CB 3.98Å; I77-T97 WeakPolarHBondContact O-CA 3.37Å; I77-T97 WeakPolarHBondContact O-CG2 3.43Å; I77-L98 PolarHBondContact N-O 3.22Å; I77-L98 PolarHBondContact O-N 2.9Å; I77-F100 HydrophobicContact CD1-CD2 3.66Å; I77-F100 HydrophobicContact CD1-CE2 3.86Å; I77-F100 HydrophobicContact CG1-CD2 4.43Å
78S97.5Very high97Very high9 Ų940.8 Ų40.86%0.06323%0.233CC..  trans-62.6159.6173.166.30000112.6M1 G2 D80 Y81 A82M1-S78 WeakPolarHBondContact O-CB 3.1Å; M1-S78 PolarHBondContact O-OG 2.89Å; G2-S78 PolarHBondContact O-N 3.17Å; G2-S78 PolarHBondContact O-OG 2.8Å; S78-D80 VanDerWaalsContact C-N 3.26Å; S78-D80 WeakPolarHBondContact CB-OD1 3.35Å; S78-D80 PolarHBondContact O-N 2.9Å; S78-D80 PolarHBondContact OG-OD1 2.98Å; S78-Y81 PolarHBondContact O-N 2.92Å; S78-Y81 VanDerWaalsContact O-N 3.1Å; S78-Y81 PolarHBondContact OG-N 2.83Å; S78-A82 WeakPolarHBondContact O-CB 3.4Å; S78-A82 PolarHBondContact O-N 3.2Å; S78-A82 VanDerWaalsContact O-N 3.15Å
79P97.1Very high96.6Very high29 Ų2945.8 Ų45.819%0.18827%0.265CS..G310 helixtrans-58.5-36.1176.521.8-33.6000113.4Y81 A82 Y83 G84P79-Y81 PolarHBondContact O-N 2.84Å; P79-A82 CarbonylContact O-C 3.53Å; P79-A82 PolarHBondContact O-N 2.86Å; P79-A82 VanDerWaalsContact O-N 3.07Å; P79-Y83 PolarHBondContact O-N 2.82Å; P79-G84 VanDerWaalsContact O-CA 3.23Å; P79-G84 WeakPolarHBondContact O-CA 3.24Å; P79-G84 PolarHBondContact O-N 3.25Å
80D96.3Very high96.3Very high97 Ų9748.6 Ų48.652%0.51930%0.301SS..G310 helixtrans-67.8-16.8-18056.1-64.7000114M1 S78M1-D80 PolarHBondContact N-OD1 2.75Å; M1-D80 VanDerWaalsContact O-OD1 3.1Å; M1-D80 VanDerWaalsContact O-OD2 3.08Å; S78-D80 VanDerWaalsContact C-N 3.26Å; S78-D80 WeakPolarHBondContact CB-OD1 3.35Å; S78-D80 PolarHBondContact O-N 2.9Å; S78-D80 PolarHBondContact OG-OD1 2.98Å
81Y97.3Very high96Very high40 Ų4050.9 Ų50.916%0.15730%0.303CS..G310 helixtrans-108.44.3174-79.4-121.3000112.6R58 G59 E62 S78 P79R58-Y81 HydrophobicContact CB-CD1 4.12Å; R58-Y81 HydrophobicContact CB-CG 4.43Å; R58-Y81 HydrophobicContact CG-CD1 3.62Å; R58-Y81 HydrophobicContact CG-CE1 3.92Å; R58-Y81 HydrophobicContact CG-CG 4.31Å; R58-Y81 VanDerWaalsContact CZ-CZ 3.4Å; R58-Y81 VanDerWaalsContact CZ-OH 3.24Å; R58-Y81 PolarHBondContact N-O 2.91Å; R58-Y81 PolarHBondContact NH2-OH 2.8Å; G59-Y81 PolarHBondContact N-O 3.33Å; E62-Y81 WeakPolarHBondContact OE1-CE1 3.38Å; E62-Y81 WeakPolarHBondContact OE2-CE1 3.19Å; S78-Y81 PolarHBondContact O-N 2.92Å; S78-Y81 VanDerWaalsContact O-N 3.1Å; S78-Y81 PolarHBondContact OG-N 2.83Å; P79-Y81 PolarHBondContact O-N 2.84Å
82A96.3Very high95.8Very high19 Ų1950.6 Ų50.616%0.15730%0.302CS..THydrogen-bonded Turntrans-119.2-114.1179.200000110.9I57 I77 S78 P79 L98I57-A82 HydrophobicContact CD1-CB 4.12Å; I77-A82 HydrophobicContact CG2-CB 3.98Å; S78-A82 WeakPolarHBondContact O-CB 3.4Å; S78-A82 PolarHBondContact O-N 3.2Å; S78-A82 VanDerWaalsContact O-N 3.15Å; P79-A82 CarbonylContact O-C 3.53Å; P79-A82 PolarHBondContact O-N 2.86Å; P79-A82 VanDerWaalsContact O-N 3.07Å; A82-L98 HydrophobicContact CB-CD1 3.78Å; A82-L98 HydrophobicContact CB-CG 4.12Å
83Y96.1Very high95.7Very high82 Ų8249.4 Ų49.432%0.32231%0.305SS..THydrogen-bonded Turntrans-107.25.1-174.7-63.7-91.4000113.8I57 P79 G87 H88 I92 L98I57-Y83 HydrophobicContact CG2-CD2 4.35Å; I57-Y83 HydrophobicContact CG2-CE1 4.27Å; I57-Y83 HydrophobicContact CG2-CE2 3.87Å; P79-Y83 PolarHBondContact O-N 2.82Å; Y83-G87 PolarHBondContact O-N 3.07Å; Y83-H88 HydrophobicContact CD1-CB 3.86Å; Y83-H88 HydrophobicContact CE1-CB 4Å; Y83-H88 AromaticContact CE1-ND1 3.71Å; Y83-H88 HydrophobicContact CG-CB 4.33Å; Y83-I92 HydrophobicContact CD2-CD1 3.43Å; Y83-I92 VanDerWaalsContact CD2-CD1 3.43Å; Y83-I92 HydrophobicContact CD2-CG2 4.13Å; Y83-I92 HydrophobicContact CE1-CD1 4.4Å; Y83-I92 HydrophobicContact CE2-CD1 3.13Å; Y83-I92 HydrophobicContact CG-CD1 4.19Å; Y83-I92 HydrophobicContact CG-CG2 4.48Å; Y83-L98 HydrophobicContact CD2-CD1 3.73Å; Y83-L98 HydrophobicContact CE2-CD1 3.7Å
84G95.1Very high95.6Very high22 Ų2253.2 Ų53.223%0.22733%0.33CS..THydrogen-bonded Turntrans57.9-151172.800000114.6P79 T86 H95P79-G84 VanDerWaalsContact O-CA 3.23Å; P79-G84 WeakPolarHBondContact O-CA 3.24Å; P79-G84 PolarHBondContact O-N 3.25Å; G84-T86 PolarHBondContact O-N 3.5Å; G84-H95 PolarHBondContact O-N 2.89Å
85A95.6Very high95.4Very high59 Ų5955.6 Ų55.649%0.48834%0.342SS..THydrogen-bonded Turntrans-69.2-21.6178.800000113.2P94 H95A85-P94 WeakPolarHBondContact O-CB 3.38Å; A85-P94 WeakPolarHBondContact O-CG 3.34Å; A85-H95 WeakPolarHBondContact CB-CE1 3.34Å; A85-H95 WeakPolarHBondContact CB-NE2 3.5Å
86T94.6Very high95.4Very high118 Ų11856.3 Ų56.372%0.72435%0.348SS*.THydrogen-bonded Turntrans-77.9-36.9-179.7-52.20000111.5G84G84-T86 PolarHBondContact O-N 3.5Å
87G94.4Very high95.3Very high7 Ų756.4 Ų56.47%0.07235%0.349CS..  trans68.1-160.6-168.900000112Y83 I92Y83-G87 PolarHBondContact O-N 3.07Å; G87-I92 CarbonylContact C-O 3.59Å; G87-I92 WeakPolarHBondContact CA-O 3.36Å
88H93.1Very high95.3Very high82 Ų8256.4 Ų56.438%0.3835%0.349SS..BIsolated β-bridgetrans-124.7113.7172.6-16483.4000108.7Y83 G90 I91 I92Y83-H88 HydrophobicContact CD1-CB 3.86Å; Y83-H88 HydrophobicContact CE1-CB 4Å; Y83-H88 AromaticContact CE1-ND1 3.71Å; Y83-H88 HydrophobicContact CG-CB 4.33Å; H88-G90 PolarHBondContact O-N 2.85Å; H88-I91 PolarHBondContact O-N 3.3Å; H88-I92 HydrophobicContact CB-CB 3.79Å; H88-I92 HydrophobicContact CB-CD1 4.1Å; H88-I92 HydrophobicContact CB-CG1 4.08Å; H88-I92 PolarHBondContact N-O 2.78Å; H88-I92 PolarHBondContact O-N 3.15Å; H88-I92 VanDerWaalsContact O-O 3.12Å
89P91.3Very high95.3Very high110 Ų11057 Ų5771%0.71435%0.352SS*.THydrogen-bonded Turntrans-48126.5-171-30.335.1000113.5I91P89-I91 PolarHBondContact O-N 2.97Å
90G90.7Very high95.4Very high92 Ų9256 Ų5695%0.94834%0.344SS*.THydrogen-bonded Turntrans77.1-8.2177.100000116.4H88H88-G90 PolarHBondContact O-N 2.85Å
91I93.1Very high95.5Very high88 Ų8852.5 Ų52.545%0.45133%0.326SS..THydrogen-bonded Turntrans-126-50.1-173.9-56.3-179.7000111.6F37 H88 P89F37-I91 HydrophobicContact CB-CG2 3.73Å; F37-I91 HydrophobicContact CD2-CG2 4.13Å; F37-I91 HydrophobicContact CG-CG2 4.26Å; H88-I91 PolarHBondContact O-N 3.3Å; P89-I91 PolarHBondContact O-N 2.97Å
92I94.9Very high95.5Very high9 Ų950.6 Ų50.65%0.04632%0.319CS..BIsolated β-bridgetrans-122119.3-173.7-57.9174.3000108.9L31 F37 Y83 G87 H88 A96 L98L31-I92 HydrophobicContact CD2-CG2 4.47Å; F37-I92 HydrophobicContact CD2-CD1 4.26Å; F37-I92 HydrophobicContact CD2-CG1 4.38Å; F37-I92 HydrophobicContact CE2-CD1 4.02Å; F37-I92 HydrophobicContact CG-CG1 4.49Å; F37-I92 HydrophobicContact CZ-CD1 4.28Å; Y83-I92 HydrophobicContact CD2-CD1 3.43Å; Y83-I92 VanDerWaalsContact CD2-CD1 3.43Å; Y83-I92 HydrophobicContact CD2-CG2 4.13Å; Y83-I92 HydrophobicContact CE1-CD1 4.4Å; Y83-I92 HydrophobicContact CE2-CD1 3.13Å; Y83-I92 HydrophobicContact CG-CD1 4.19Å; Y83-I92 HydrophobicContact CG-CG2 4.48Å; G87-I92 CarbonylContact C-O 3.59Å; G87-I92 WeakPolarHBondContact CA-O 3.36Å; H88-I92 HydrophobicContact CB-CB 3.79Å; H88-I92 HydrophobicContact CB-CD1 4.1Å; H88-I92 HydrophobicContact CB-CG1 4.08Å; H88-I92 PolarHBondContact N-O 2.78Å; H88-I92 PolarHBondContact O-N 3.15Å; H88-I92 VanDerWaalsContact O-O 3.12Å; I92-A96 HydrophobicContact CG2-CB 3.82Å; I92-L98 HydrophobicContact CD1-CD1 4.1Å; I92-L98 HydrophobicContact CD1-CD2 4.44Å; I92-L98 HydrophobicContact CG2-CD2 3.87Å
93P95.3Very high95.6Very high64 Ų6452.2 Ų52.242%0.41632%0.323SS..  trans-70.7160.1179.725.7-28000112.2A96P93-A96 HydrophobicContact CG-CB 4.02Å; P93-A96 WeakPolarHBondContact O-CB 3.38Å; P93-A96 PolarHBondContact O-N 3.25Å
94P96.3Very high95.7Very high80 Ų8048.3 Ų48.352%0.51931%0.308SS..THydrogen-bonded Turntrans-46.5139.8166.2-34.841.3000113.2A85 A96A85-P94 WeakPolarHBondContact O-CB 3.38Å; A85-P94 WeakPolarHBondContact O-CG 3.34Å; P94-A96 PolarHBondContact O-N 3.1Å; P94-A96 VanDerWaalsContact O-N 3.1Å
95H95.4Very high95.9Very high126 Ų12650 Ų5058%0.58331%0.311SS*.THydrogen-bonded Turntrans58.920.2174.4-54.4-78.2000115.2G84 A85 T97G84-H95 PolarHBondContact O-N 2.89Å; A85-H95 WeakPolarHBondContact CB-CE1 3.34Å; A85-H95 WeakPolarHBondContact CB-NE2 3.5Å; H95-T97 PolarHBondContact O-N 3.3Å
96A96.4Very high96Very high16 Ų1652 Ų5213%0.13231%0.309CS..  trans-69.1129178.700000112.6L31 I92 P93 P94 L98L31-A96 HydrophobicContact CD2-CB 4.36Å; I92-A96 HydrophobicContact CG2-CB 3.82Å; P93-A96 HydrophobicContact CG-CB 4.02Å; P93-A96 WeakPolarHBondContact O-CB 3.38Å; P93-A96 PolarHBondContact O-N 3.25Å; P94-A96 PolarHBondContact O-N 3.1Å; P94-A96 VanDerWaalsContact O-N 3.1Å; A96-L98 HydrophobicContact CB-CD2 4.13Å
97T97Very high96.1Very high35 Ų3548.1 Ų48.122%0.21528%0.283CS..  trans-71.6134.8156.2-48.30000108.6E32 T76 I77 H95E32-T97 WeakPolarHBondContact OE2-CB 3.29Å; E32-T97 PolarHBondContact OE2-OG1 2.82Å; T76-T97 HydrophobicContact CG2-CG2 3.85Å; I77-T97 WeakPolarHBondContact O-CA 3.37Å; I77-T97 WeakPolarHBondContact O-CG2 3.43Å; H95-T97 PolarHBondContact O-N 3.3Å
98L97.7Very high96.1Very high0 Ų053.3 Ų53.30%031%0.306CS..EExtended strand (participates in β ladder)trans-111.2142.9177-55.9-174.9000110.8L31 F37 I57 I77 A82 Y83 I92 A96 F100L31-L98 HydrophobicContact CD2-CD2 3.77Å; F37-L98 HydrophobicContact CE1-CD2 3.87Å; F37-L98 HydrophobicContact CZ-CD1 4.18Å; F37-L98 HydrophobicContact CZ-CD2 4.26Å; I57-L98 HydrophobicContact CD1-CD1 4.34Å; I77-L98 PolarHBondContact N-O 3.22Å; I77-L98 PolarHBondContact O-N 2.9Å; A82-L98 HydrophobicContact CB-CD1 3.78Å; A82-L98 HydrophobicContact CB-CG 4.12Å; Y83-L98 HydrophobicContact CD2-CD1 3.73Å; Y83-L98 HydrophobicContact CE2-CD1 3.7Å; I92-L98 HydrophobicContact CD1-CD1 4.1Å; I92-L98 HydrophobicContact CD1-CD2 4.44Å; I92-L98 HydrophobicContact CG2-CD2 3.87Å; A96-L98 HydrophobicContact CB-CD2 4.13Å; L98-F100 HydrophobicContact CB-CD2 4.09Å; L98-F100 HydrophobicContact CB-CE2 3.56Å; L98-F100 HydrophobicContact CB-CZ 4.41Å; L98-F100 HydrophobicContact CD1-CE2 3.68Å; L98-F100 HydrophobicContact CD1-CZ 3.9Å; L98-F100 HydrophobicContact CG-CE2 4.3Å
99V98Very high96.3Very high22 Ų2251.9 Ų51.913%0.13330%0.302CS..EExtended strand (participates in β ladder)trans-116.6119.6173-179.80000108M30 K74 L75M30-V99 HydrophobicContact CE-CG1 4.21Å; M30-V99 PolarHBondContact N-O 2.93Å; M30-V99 PolarHBondContact O-N 2.89Å; K74-V99 HydrophobicContact CD-CG1 4.12Å; K74-V99 VanDerWaalsContact CE-CG1 3.47Å; K74-V99 HydrophobicContact CG-CG1 3.83Å; L75-V99 CarbonylContact O-C 3.57Å; L75-V99 WeakPolarHBondContact O-CA 3.08Å
100F98.5Very high96.5Very high7 Ų748.8 Ų48.83%0.03128%0.281CS..EExtended strand (participates in β ladder)trans-112.1134.9174.6-68-93.6000110.7Y27 T28 F37 I57 W60 K74 L75 I77 L98 V102Y27-F100 HydrophobicContact CD2-CD1 4.03Å; Y27-F100 HydrophobicContact CD2-CE1 4.22Å; Y27-F100 HydrophobicContact CE2-CE1 4.45Å; T28-F100 CarbonylContact O-C 3.59Å; T28-F100 WeakPolarHBondContact O-CA 3.37Å; F37-F100 HydrophobicContact CE2-CE1 4.15Å; F37-F100 HydrophobicContact CE2-CZ 4.2Å; F37-F100 AromaticContact CZ-CE1 3.75Å; F37-F100 HydrophobicContact CZ-CE1 3.75Å; F37-F100 HydrophobicContact CZ-CE2 4.34Å; F37-F100 AromaticContact CZ-CZ 3.61Å; F37-F100 HydrophobicContact CZ-CZ 3.61Å; I57-F100 HydrophobicContact CD1-CE2 3.83Å; I57-F100 HydrophobicContact CD1-CZ 4.08Å; W60-F100 AromaticContact CE2-CD1 3.93Å; W60-F100 AromaticContact CZ2-CD1 3.71Å; W60-F100 HydrophobicContact CZ2-CD1 3.71Å; W60-F100 AromaticContact CZ2-CE1 3.99Å; W60-F100 HydrophobicContact CZ2-CE1 3.99Å; W60-F100 HydrophobicContact CZ2-CG 4.33Å; W60-F100 AromaticContact NE1-CD1 3.52Å; W60-F100 AromaticContact NE1-CD2 3.55Å; W60-F100 AromaticContact NE1-CE1 3.6Å; W60-F100 AromaticContact NE1-CE2 3.63Å; W60-F100 AromaticContact NE1-CG 3.47Å; W60-F100 AromaticContact NE1-CZ 3.65Å; K74-F100 CarbonylContact C-O 3.46Å; K74-F100 VanDerWaalsContact CA-O 3.24Å; K74-F100 WeakPolarHBondContact CA-O 3.45Å; L75-F100 HydrophobicContact CB-CB 4.26Å; L75-F100 PolarHBondContact N-O 2.99Å; L75-F100 PolarHBondContact O-N 2.88Å; I77-F100 HydrophobicContact CD1-CD2 3.66Å; I77-F100 HydrophobicContact CD1-CE2 3.86Å; I77-F100 HydrophobicContact CG1-CD2 4.43Å; L98-F100 HydrophobicContact CB-CD2 4.09Å; L98-F100 HydrophobicContact CB-CE2 3.56Å; L98-F100 HydrophobicContact CB-CZ 4.41Å; L98-F100 HydrophobicContact CD1-CE2 3.68Å; L98-F100 HydrophobicContact CD1-CZ 3.9Å; L98-F100 HydrophobicContact CG-CE2 4.3Å; F100-V102 HydrophobicContact CB-CG2 3.66Å
101D98.1Very high96.9Very high25 Ų2546.4 Ų46.413%0.13424%0.243CC..EExtended strand (participates in β ladder)trans-94.9110.7161178.6-20.5000106.9Y27 T28 R72Y27-D101 CarbonylContact C-O 3.45Å; Y27-D101 WeakPolarHBondContact CA-O 3.43Å; T28-D101 PolarHBondContact N-O 2.86Å; T28-D101 PolarHBondContact O-N 3.41Å; R72-D101 WeakPolarHBondContact CG-OD1 3.48Å; R72-D101 IonicContact CZ-OD1 2.82Å; R72-D101 IonicContact CZ-OD2 3.6Å; R72-D101 IonicContact NE-OD1 3.7Å; R72-D101 PolarHBondContact NE-OD1 2.83Å; R72-D101 IonicContact NE-OD2 3.23Å; R72-D101 PolarHBondContact NE-OD2 3.01Å; R72-D101 IonicContact NH2-OD1 3.82Å; R72-D101 IonicContact NH2-OD2 2.65Å; R72-D101 PolarHBondContact NH2-OD2 3.21Å
102V98.5Very high97.1Very high0 Ų044 Ų440%023%0.231CC..EExtended strand (participates in β ladder)trans-119.5136.5-174.1-174.40000109.7V25 H26 W60 V64 M67 R72 A73 L75 F100V25-V102 HydrophobicContact CB-CG1 4.26Å; V25-V102 HydrophobicContact CG1-CG1 4.37Å; H26-V102 CarbonylContact O-C 3.59Å; H26-V102 WeakPolarHBondContact O-CA 3.36Å; W60-V102 HydrophobicContact CZ2-CG2 4.02Å; V64-V102 HydrophobicContact CG2-CG1 4.31Å; M67-V102 HydrophobicContact CE-CB 4.36Å; M67-V102 HydrophobicContact CE-CG1 4.25Å; M67-V102 WeakPolarHBondContact CE-O 3.49Å; M67-V102 HydrophobicContact SD-CB 4.31Å; M67-V102 HydrophobicContact SD-CG1 4.16Å; R72-V102 CarbonylContact C-O 3.54Å; R72-V102 VanDerWaalsContact CA-O 3.25Å; R72-V102 WeakPolarHBondContact CA-O 3.29Å; A73-V102 PolarHBondContact N-O 3.1Å; A73-V102 PolarHBondContact O-N 3.05Å; L75-V102 HydrophobicContact CD1-CB 4.37Å; L75-V102 HydrophobicContact CD1-CG2 3.75Å; L75-V102 HydrophobicContact CG-CG2 4.03Å; F100-V102 HydrophobicContact CB-CG2 3.66Å
103E98.5Very high97.2Very high53 Ų5346.2 Ų46.225%0.24824%0.243CC..EExtended strand (participates in β ladder)trans-122.5119.2172.3-176.1-177.4-163.900109.1V25 H26 R41 Q71 R72 L105V25-E103 CarbonylContact C-O 3.59Å; V25-E103 WeakPolarHBondContact CA-O 3.23Å; V25-E103 WeakPolarHBondContact CB-O 3.17Å; H26-E103 PolarHBondContact N-O 3.42Å; H26-E103 PolarHBondContact O-N 3.19Å; R41-E103 IonicContact CZ-OE2 2.66Å; R41-E103 VanDerWaalsContact CZ-OE2 3.23Å; R41-E103 IonicContact NH1-OE2 2.73Å; R41-E103 PolarHBondContact NH1-OE2 2.76Å; R41-E103 VanDerWaalsContact NH2-CB 3.25Å; R41-E103 IonicContact NH2-OE2 3.68Å; R41-E103 PolarHBondContact NH2-OE2 3.24Å; Q71-E103 WeakPolarHBondContact O-CA 3.16Å; R72-E103 HydrophobicContact CB-CB 4.34Å; R72-E103 HydrophobicContact CB-CG 4.37Å; R72-E103 HydrophobicContact CG-CB 4.25Å; E103-L105 HydrophobicContact CG-CD2 3.82Å; E103-L105 PolarHBondContact O-N 3.47Å
104L98.4Very high97.4Very high0 Ų045 Ų450%023%0.231CC..EExtended strand (participates in β ladder)trans-84.6104.3176.217959.2000109.4P17 C23 V25 V64 M67 V69 G70 Q71 L107P17-L104 HydrophobicContact CG-CD2 3.69Å; C23-L104 HydrophobicContact CB-CD1 4.28Å; V25-L104 HydrophobicContact CG1-CD1 3.82Å; V64-L104 HydrophobicContact CG1-CD1 4.39Å; M67-L104 HydrophobicContact CB-CB 4.49Å; M67-L104 HydrophobicContact CB-CD2 4.21Å; M67-L104 HydrophobicContact CE-CB 4.11Å; V69-L104 HydrophobicContact CG2-CD2 4.33Å; G70-L104 WeakPolarHBondContact CA-O 3.02Å; G70-L104 PolarHBondContact N-O 2.87Å; Q71-L104 PolarHBondContact O-N 3.45Å; L104-L107 HydrophobicContact CD1-CD2 4.03Å; L104-L107 HydrophobicContact CD2-CD2 4.39Å
105L98Very high97.4Very high58 Ų5842.5 Ų42.530%0.30421%0.211SC..EExtended strand (participates in β ladder)trans-79-47.5-172.9-55.3174000111.7V24 H26 P46 E103V24-L105 HydrophobicContact CG1-CD1 4.39Å; V24-L105 WeakPolarHBondContact O-CB 3.49Å; V24-L105 PolarHBondContact O-N 3.43Å; H26-L105 HydrophobicContact CB-CD1 4.49Å; P46-L105 HydrophobicContact CB-CD1 3.93Å; P46-L105 HydrophobicContact CG-CD1 3.9Å; E103-L105 HydrophobicContact CG-CD2 3.82Å; E103-L105 PolarHBondContact O-N 3.47Å
106K97.3Very high97.6Very high100 Ų10036.1 Ų36.144%0.43518%0.182SC..EExtended strand (participates in β ladder)trans-165.3170-179.262.7175-171.1161.60111.8V24 E108V24-K106 HydrophobicContact CB-CG 3.75Å; V24-K106 HydrophobicContact CG1-CG 4.35Å; V24-K106 HydrophobicContact CG2-CG 3.91Å; V24-K106 PolarHBondContact N-O 3.28Å; V24-K106 PolarHBondContact O-N 2.5Å; K106-E108 WeakPolarHBondContact CE-OE1 3.34Å; K106-E108 IonicContact NZ-OE1 2.64Å; K106-E108 PolarHBondContact NZ-OE1 2.9Å
107L97.3Very high97.7Very high36 Ų3637.8 Ų37.819%0.18819%0.186CC..EExtended strand (participates in β ladder)trans-114.3142.1170.9-55.3176.3000109.8T15 P17 T22 V69 L104T15-L107 HydrophobicContact CG2-CD1 3.91Å; P17-L107 HydrophobicContact CB-CD2 4.09Å; P17-L107 HydrophobicContact CG-CD2 3.9Å; T22-L107 WeakPolarHBondContact O-CA 3.48Å; V69-L107 HydrophobicContact CG2-CD1 3.92Å; V69-L107 HydrophobicContact CG2-CG 3.74Å; L104-L107 HydrophobicContact CD1-CD2 4.03Å; L104-L107 HydrophobicContact CD2-CD2 4.39Å
108E95.1Very high97.8Very high117 Ų11738 Ų3855%0.54718%0.184SC..  trans-118.70171.8-57.6174.9168.200110.5T22 V24 K48 K106T22-E108 PolarHBondContact N-O 3.4Å; T22-E108 PolarHBondContact O-N 2.84Å; V24-E108 HydrophobicContact CG2-CG 4.07Å; K48-E108 IonicContact NZ-OE1 2.89Å; K48-E108 PolarHBondContact NZ-OE1 3.17Å; K48-E108 IonicContact NZ-OE2 2.71Å; K48-E108 PolarHBondContact NZ-OE2 3.33Å; K106-E108 WeakPolarHBondContact CE-OE1 3.34Å; K106-E108 IonicContact NZ-OE1 2.64Å; K106-E108 PolarHBondContact NZ-OE1 2.9Å

Retrieved 108 of 108 residues in 332.7 ms (Link to these results)

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