A0A087YP60_POEFO Loading...

Prostaglandin D2 synthase a

AlphaFold DB , UniProt , Accession A0A087YP60, Species POEFO (Poecilia formosa, Amazon molly), Gene n/a, Length 183 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
1M43.2Very low49.4Very low238 Ų238147.3 Ų147.3100%1.17284%0.841SS**  0102.50-73.8165.16400109.8
2K37.8Very low49.8Very low213 Ų213148.3 Ų148.393%0.92684%0.837SS**  trans-151.391.7160.2-70.5-167.1179.6177.40107.6
3T44.1Very low49.9Very low133 Ų133149.2 Ų149.282%0.81683%0.833SS**  trans-85.8109.2172.444.40000108.7
4A45Very low49.6Very low94 Ų94145.7 Ų145.778%0.77782%0.822SS**  trans-90103.9167.200000108.2L6A4-L6 PolarHBondContact O-N 3.32Å
5L50.6Low49.5Very low165 Ų165143.3 Ų143.386%0.86481%0.812SS**  trans-76.6103.3170.7-83.5151.5000108.3S7L5-S7 PolarHBondContact O-N 3.32Å
6L46.3Very low49.7Very low165 Ų165140.9 Ų140.986%0.86480%0.801SS**  trans-78.3101.9166.8-82.4153.1000108.3A4 V8A4-L6 PolarHBondContact O-N 3.32Å; L6-V8 PolarHBondContact O-N 3.08Å
7S51.5Low49.5Very low115 Ų115141.4 Ų141.480%0.80480%0.797SS**  trans-68.5111.3175.647.80000111L5 A9L5-S7 PolarHBondContact O-N 3.32Å; S7-A9 PolarHBondContact O-N 3.22Å
8V53.7Low49.8Very low131 Ų131136.2 Ų136.279%0.79477%0.774SS**  trans-87.797.5169.3-179.50000108.3L6 M10L6-V8 PolarHBondContact O-N 3.08Å; V8-M10 HydrophobicContact CG1-CB 4.37Å; V8-M10 PolarHBondContact O-N 3.28Å
9A57.2Low50.3Low90 Ų90137.4 Ų137.474%0.74477%0.773SS**  trans-95.280.2167.900000109S7 V11S7-A9 PolarHBondContact O-N 3.22Å; A9-V11 PolarHBondContact O-N 3.27Å; A9-V11 VanDerWaalsContact O-N 3.12Å
10M57.4Low51.4Low158 Ų158135.1 Ų135.178%0.77877%0.765SS**  trans-7893.8170-171.8163-99.200108V8 M12V8-M10 HydrophobicContact CG1-CB 4.37Å; V8-M10 PolarHBondContact O-N 3.28Å; M10-M12 VanDerWaalsContact C-N 3.32Å; M10-M12 PolarHBondContact O-N 3.47Å
11V57.1Low53Low118 Ų118129.3 Ų129.372%0.71573%0.733SS**  trans-66.595.3170.5178.80000107.3A9 M13A9-V11 PolarHBondContact O-N 3.27Å; A9-V11 VanDerWaalsContact O-N 3.12Å; V11-M13 HydrophobicContact CG1-CG 4.25Å; V11-M13 PolarHBondContact O-N 3.26Å
12M53.6Low55.1Low160 Ų160126 Ų12679%0.78871%0.712SS**  trans-71.883.5170.3-169.3170-76.100107.7M10 C14M10-M12 VanDerWaalsContact C-N 3.32Å; M10-M12 PolarHBondContact O-N 3.47Å; M12-C14 PolarHBondContact O-N 2.77Å
13M51.3Low57.7Low160 Ų160117.4 Ų117.479%0.78868%0.678SS**  trans-63.290160.7-86.5-178.8-178.400106.8V11 V15V11-M13 HydrophobicContact CG1-CG 4.25Å; V11-M13 PolarHBondContact O-N 3.26Å; M13-V15 HydrophobicContact CB-CG2 4.36Å; M13-V15 PolarHBondContact O-N 3.3Å
14C46.1Very low60Low100 Ų100112.8 Ų112.868%0.67665%0.648SS**  trans-69.978.7167.7-157.20000106.8M12 T16M12-C14 PolarHBondContact O-N 2.77Å; C14-T16 PolarHBondContact O-N 2.98Å
15V48.4Very low62.2Low110 Ų110116.2 Ų116.267%0.66765%0.646SS**  trans-68.687.8164.9-175.10000104.6M13 M17M13-V15 HydrophobicContact CB-CG2 4.36Å; M13-V15 PolarHBondContact O-N 3.3Å; V15-M17 HydrophobicContact CG1-SD 4.42Å; V15-M17 PolarHBondContact O-N 3.44Å
16T51.3Low64.2Low105 Ų105114.3 Ų114.364%0.64464%0.636SS**  trans-64.896.3171.353.50000105.9C14 A18C14-T16 PolarHBondContact O-N 2.98Å; T16-A18 VanDerWaalsContact C-N 3.29Å; T16-A18 PolarHBondContact O-N 2.92Å
17M47.5Very low66.6Low149 Ų149107.2 Ų107.273%0.73460%0.599SS**  trans-56103.5165.6-66.3-68.9-9200105.3V15 H19V15-M17 HydrophobicContact CG1-SD 4.42Å; V15-M17 PolarHBondContact O-N 3.44Å; M17-H19 PolarHBondContact O-N 3.48Å; M17-H19 PolarHBondContact O-ND1 2.55Å; M17-H19 VanDerWaalsContact O-ND1 3.08Å
18A54.4Low68.8Low47 Ų47104.8 Ų104.839%0.38858%0.576SS.*  trans-6692.2179.400000105.9T16 S20T16-A18 VanDerWaalsContact C-N 3.29Å; T16-A18 PolarHBondContact O-N 2.92Å; A18-S20 PolarHBondContact O-N 3.43Å
19H59.4Low70.9Confident160 Ų16099.6 Ų99.674%0.74154%0.544SS*.PPolyproline II helixtrans-48137.3-177.7-77.169.1000109.3M17 V21 R161M17-H19 PolarHBondContact O-N 3.48Å; M17-H19 PolarHBondContact O-ND1 2.55Å; M17-H19 VanDerWaalsContact O-ND1 3.08Å; H19-V21 PolarHBondContact O-N 2.8Å; H19-R161 PolarHBondContact O-NH1 3.41Å
20S72.1Confident72.8Confident90 Ų90101.2 Ų101.263%0.62954%0.536SS*.PPolyproline II helixtrans-52.2128.1174.5167.60000108.8A18 K22A18-S20 PolarHBondContact O-N 3.43Å; S20-K22 PolarHBondContact O-N 3.12Å
21V84.9Confident74.8Confident14 Ų14100 Ų1009%0.08553%0.527CS..PPolyproline II helixtrans-80.4118.1-175.6174.80000108H19 T112 V114 L125 R161H19-V21 PolarHBondContact O-N 2.8Å; V21-T112 HydrophobicContact CG1-CG2 4.35Å; V21-V114 HydrophobicContact CG1-CB 4.3Å; V21-V114 HydrophobicContact CG1-CG1 3.85Å; V21-V114 HydrophobicContact CG1-CG2 3.56Å; V21-L125 HydrophobicContact CB-CD2 3.94Å; V21-L125 HydrophobicContact CG1-CD2 4.13Å; V21-L125 HydrophobicContact CG2-CD2 3.72Å; V21-R161 VanDerWaalsContact CG2-CZ 3.5Å
22K88.4Confident76.7Confident170 Ų17095 Ų9574%0.73950%0.495SS*.PPolyproline II helixtrans-84.4139.9177.2-64.1-175.6-180-178.60110.2S20S20-K22 PolarHBondContact O-N 3.12Å
23P92.1Very high78.9Confident31 Ų3188.3 Ų88.320%0.20147%0.465CS..PPolyproline II helixtrans-60.3158.2169.4-19.430.8000112K25 V94 P95 H97 T112 V113P23-K25 PolarHBondContact O-N 2.89Å; P23-V94 HydrophobicContact CG-CG1 3.83Å; P23-P95 WeakPolarHBondContact CB-O 3.45Å; P23-H97 HydrophobicContact CG-CB 3.82Å; P23-T112 HydrophobicContact CB-CG2 3.9Å; P23-T112 HydrophobicContact CG-CG2 3.74Å; P23-V113 CarbonylContact C-O 3.59Å; P23-V113 WeakPolarHBondContact CA-O 3.44Å
24L92.6Very high81.1Confident37 Ų3781.9 Ų81.919%0.19444%0.441CS..PPolyproline II helixtrans-54.6127.5170.7179.168.6000109.5F27 V113 T116 Y118L24-F27 PolarHBondContact O-N 2.84Å; L24-V113 PolarHBondContact N-O 3.28Å; L24-T116 HydrophobicContact CD2-CG2 3.41Å; L24-T116 VanDerWaalsContact CD2-CG2 3.41Å; L24-Y118 HydrophobicContact CD2-CE2 4.48Å; L24-Y118 WeakPolarHBondContact CD2-OH 3.47Å
25K91.1Very high83.6Confident166 Ų16681.6 Ų81.672%0.72243%0.428SS*.THydrogen-bonded Turntrans-60.8139.4176.8-165.6-170.7169.6-175.30110.3P23 F27P23-K25 PolarHBondContact O-N 2.89Å; K25-F27 PolarHBondContact O-N 2.87Å
26D92.2Very high85.9Confident124 Ų12476.6 Ų76.666%0.66340%0.397SS*.THydrogen-bonded Turntrans56.234.8176-50.6-41.1000113.2N28D26-N28 PolarHBondContact O-N 2.92Å
27F97.3Very high88.2Confident17 Ų1774 Ų748%0.07538%0.376CS..  trans-54.5125.8-179.9173.6-94.7000112.3L24 K25 L29 F32 P95 G96 F98 V113 Y118L24-F27 PolarHBondContact O-N 2.84Å; K25-F27 PolarHBondContact O-N 2.87Å; F27-L29 HydrophobicContact CE1-CB 3.84Å; F27-L29 HydrophobicContact CE1-CD1 4.09Å; F27-L29 HydrophobicContact CZ-CD1 4.22Å; F27-F32 HydrophobicContact CE2-CB 3.72Å; F27-F32 HydrophobicContact CE2-CD1 4.12Å; F27-F32 AromaticContact CE2-CD2 3.65Å; F27-F32 HydrophobicContact CE2-CD2 3.65Å; F27-F32 HydrophobicContact CE2-CE2 4.24Å; F27-F32 AromaticContact CE2-CG 3.57Å; F27-F32 HydrophobicContact CE2-CG 3.57Å; F27-F32 HydrophobicContact CZ-CB 3.5Å; F27-F32 AromaticContact CZ-CD1 3.77Å; F27-F32 HydrophobicContact CZ-CD1 3.77Å; F27-F32 HydrophobicContact CZ-CD2 4.12Å; F27-F32 HydrophobicContact CZ-CE1 4.5Å; F27-F32 AromaticContact CZ-CG 3.53Å; F27-F32 HydrophobicContact CZ-CG 3.53Å; F27-P95 HydrophobicContact CB-CB 4.12Å; F27-G96 VanDerWaalsContact CD1-CA 3.41Å; F27-G96 VanDerWaalsContact CD1-N 3.28Å; F27-G96 VanDerWaalsContact CG-CA 3.48Å; F27-F98 AromaticContact CE1-CE2 3.96Å; F27-F98 HydrophobicContact CE1-CE2 3.96Å; F27-F98 AromaticContact CE1-CZ 3.91Å; F27-F98 HydrophobicContact CE1-CZ 3.91Å; F27-F98 HydrophobicContact CZ-CE2 4.4Å; F27-V113 HydrophobicContact CD2-CB 4.14Å; F27-V113 HydrophobicContact CD2-CG1 4.03Å; F27-V113 HydrophobicContact CD2-CG2 4.44Å; F27-V113 HydrophobicContact CE2-CB 3.99Å; F27-V113 HydrophobicContact CE2-CG1 3.84Å; F27-V113 HydrophobicContact CE2-CG2 3.86Å; F27-V113 HydrophobicContact CZ-CG2 4.13Å; F27-Y118 HydrophobicContact CD2-CE1 4.24Å; F27-Y118 HydrophobicContact CE2-CE1 4.29Å
28N97.6Very high90.6Very high63 Ų6368.3 Ų68.334%0.33735%0.346SS..  trans-106.8111.9176.1-173.6-54.7000111.2D26 E30 K31 F32 Y118D26-N28 PolarHBondContact O-N 2.92Å; N28-E30 WeakPolarHBondContact OD1-CB 3.42Å; N28-E30 PolarHBondContact OD1-N 3.17Å; N28-K31 HydrophobicContact CB-CB 4.26Å; N28-K31 HydrophobicContact CB-CD 4.16Å; N28-K31 HydrophobicContact CB-CG 4.24Å; N28-K31 PolarHBondContact O-N 2.9Å; N28-K31 PolarHBondContact OD1-N 3.12Å; N28-F32 PolarHBondContact O-N 2.62Å; N28-Y118 HydrophobicContact CB-CE1 4.49Å; N28-Y118 PolarHBondContact N-OH 2.8Å; N28-Y118 WeakPolarHBondContact O-CE1 3.2Å
29L97.4Very high92.6Very high22 Ų2266.5 Ų66.512%0.11533%0.33CS..Hα-helixtrans-66.6-37.5-178.5-179.758.6000112.9F27 K31 F32 A33 T64 G68 A70 F98F27-L29 HydrophobicContact CE1-CB 3.84Å; F27-L29 HydrophobicContact CE1-CD1 4.09Å; F27-L29 HydrophobicContact CZ-CD1 4.22Å; L29-K31 VanDerWaalsContact C-N 3.35Å; L29-K31 PolarHBondContact O-N 2.8Å; L29-F32 CarbonylContact O-C 3.6Å; L29-F32 WeakPolarHBondContact O-CA 3.5Å; L29-F32 WeakPolarHBondContact O-CB 3.35Å; L29-F32 PolarHBondContact O-N 2.81Å; L29-A33 PolarHBondContact O-N 2.83Å; L29-T64 HydrophobicContact CD1-CG2 4.47Å; L29-T64 HydrophobicContact CD2-CG2 4.18Å; L29-T64 HydrophobicContact CG-CG2 3.75Å; L29-G68 WeakPolarHBondContact CD2-O 3.26Å; L29-A70 HydrophobicContact CD1-CB 4.15Å; L29-A70 HydrophobicContact CD2-CB 4.3Å; L29-F98 HydrophobicContact CD1-CZ 4.12Å; L29-F98 HydrophobicContact CD2-CE1 4.48Å; L29-F98 HydrophobicContact CD2-CZ 4.49Å
30E97.2Very high94.5Very high124 Ų12458.9 Ų58.958%0.57930%0.295SS*.Hα-helixtrans-63-42.1179.7-61.1-57146.700111.3N28 F32 A33 T64N28-E30 WeakPolarHBondContact OD1-CB 3.42Å; N28-E30 PolarHBondContact OD1-N 3.17Å; E30-F32 VanDerWaalsContact C-N 3.26Å; E30-F32 PolarHBondContact O-N 2.82Å; E30-A33 WeakPolarHBondContact O-CB 2.88Å; E30-A33 PolarHBondContact O-N 2.77Å; E30-T64 WeakPolarHBondContact OE1-CB 3.47Å; E30-T64 PolarHBondContact OE1-OG1 3.49Å; E30-T64 WeakPolarHBondContact OE2-CG2 3.47Å; E30-T64 PolarHBondContact OE2-OG1 2.76Å
31K98Very high95.7Very high133 Ų13354.8 Ų54.858%0.57827%0.266SS*.Hα-helixtrans-67.4-28.7173.3-66.7-176.6-179.4-178.60112.6N28 L29 Y118 R142N28-K31 HydrophobicContact CB-CB 4.26Å; N28-K31 HydrophobicContact CB-CD 4.16Å; N28-K31 HydrophobicContact CB-CG 4.24Å; N28-K31 PolarHBondContact O-N 2.9Å; N28-K31 PolarHBondContact OD1-N 3.12Å; L29-K31 VanDerWaalsContact C-N 3.35Å; L29-K31 PolarHBondContact O-N 2.8Å; K31-Y118 HydrophobicContact CB-CD1 3.65Å; K31-Y118 HydrophobicContact CB-CE1 4.17Å; K31-Y118 HydrophobicContact CB-CG 3.87Å; K31-R142 PolarHBondContact O-NH2 3.49Å
32F98.4Very high96.3Very high12 Ų1254.1 Ų54.15%0.05326%0.262CS..Hα-helixtrans-79.5-21.2179.4-164.3-107.3000113.3F27 N28 L29 E30 W36 I62 V113 T116 Y118 A122 V124F27-F32 HydrophobicContact CE2-CB 3.72Å; F27-F32 HydrophobicContact CE2-CD1 4.12Å; F27-F32 AromaticContact CE2-CD2 3.65Å; F27-F32 HydrophobicContact CE2-CD2 3.65Å; F27-F32 HydrophobicContact CE2-CE2 4.24Å; F27-F32 AromaticContact CE2-CG 3.57Å; F27-F32 HydrophobicContact CE2-CG 3.57Å; F27-F32 HydrophobicContact CZ-CB 3.5Å; F27-F32 AromaticContact CZ-CD1 3.77Å; F27-F32 HydrophobicContact CZ-CD1 3.77Å; F27-F32 HydrophobicContact CZ-CD2 4.12Å; F27-F32 HydrophobicContact CZ-CE1 4.5Å; F27-F32 AromaticContact CZ-CG 3.53Å; F27-F32 HydrophobicContact CZ-CG 3.53Å; N28-F32 PolarHBondContact O-N 2.62Å; L29-F32 CarbonylContact O-C 3.6Å; L29-F32 WeakPolarHBondContact O-CA 3.5Å; L29-F32 WeakPolarHBondContact O-CB 3.35Å; L29-F32 PolarHBondContact O-N 2.81Å; E30-F32 VanDerWaalsContact C-N 3.26Å; E30-F32 PolarHBondContact O-N 2.82Å; F32-W36 AromaticContact CD2-CZ2 3.93Å; F32-W36 HydrophobicContact CD2-CZ2 3.93Å; F32-W36 AromaticContact CE2-CZ2 3.89Å; F32-W36 HydrophobicContact CE2-CZ2 3.89Å; F32-W36 PolarHBondContact O-NE1 3.18Å; F32-I62 HydrophobicContact CD1-CD1 3.6Å; F32-I62 HydrophobicContact CE1-CD1 3.27Å; F32-I62 HydrophobicContact CZ-CD1 4.29Å; F32-V113 HydrophobicContact CE1-CG2 4.21Å; F32-V113 HydrophobicContact CE2-CG1 3.97Å; F32-V113 HydrophobicContact CE2-CG2 4.48Å; F32-V113 HydrophobicContact CZ-CG1 4.24Å; F32-V113 HydrophobicContact CZ-CG2 4.03Å; F32-T116 HydrophobicContact CD2-CG2 4.06Å; F32-T116 HydrophobicContact CE2-CG2 4.1Å; F32-Y118 HydrophobicContact CB-CD1 4.24Å; F32-Y118 HydrophobicContact CB-CE1 4.43Å; F32-Y118 HydrophobicContact CD2-CD1 4.29Å; F32-A122 HydrophobicContact CE2-CB 3.48Å; F32-A122 VanDerWaalsContact CE2-CB 3.48Å; F32-A122 HydrophobicContact CZ-CB 3.87Å; F32-V124 HydrophobicContact CZ-CG2 4.45Å
33A98.3Very high96.8Very high20 Ų2046.1 Ų46.117%0.16523%0.227CC..  trans-60.2169.6-178.800000113.2L29 E30 T64 R142L29-A33 PolarHBondContact O-N 2.83Å; E30-A33 WeakPolarHBondContact O-CB 2.88Å; E30-A33 PolarHBondContact O-N 2.77Å; A33-T64 HydrophobicContact CB-CG2 3.71Å; A33-R142 PolarHBondContact O-NH1 3.37Å; A33-R142 PolarHBondContact O-NH2 3Å
34G98.1Very high97Very high26 Ų2645.5 Ų45.527%0.26822%0.222SC..EExtended strand (participates in β ladder)trans89.1-157.1179.100000113.8I62G34-I62 PolarHBondContact N-O 2.75Å; G34-I62 PolarHBondContact O-N 3.24Å
35K98.1Very high97.3Very high94 Ų9443.8 Ų43.841%0.40921%0.213SC..EExtended strand (participates in β ladder)trans-79138.6-167.7-170.4175.9-61.5-179.40113.1Y37 M59 G60 R142K35-Y37 HydrophobicContact CD-CE2 4.14Å; K35-Y37 HydrophobicContact CG-CE2 4.25Å; K35-M59 HydrophobicContact CD-CG 4.29Å; K35-M59 HydrophobicContact CD-SD 4.29Å; K35-M59 HydrophobicContact CG-CG 4.02Å; K35-M59 HydrophobicContact CG-SD 3.82Å; K35-G60 CarbonylContact C-O 3.53Å; K35-G60 WeakPolarHBondContact CA-O 3.28Å; K35-R142 WeakPolarHBondContact O-CD 3.29Å; K35-R142 PolarHBondContact O-NH1 2.87Å
36W98.4Very high97.5Very high4 Ų438.9 Ų38.92%0.01520%0.198CC..EExtended strand (participates in β ladder)trans-142.3150.8176.6-72102.2000111.1F32 M59 G60 Y118 A122 Y140 R142F32-W36 AromaticContact CD2-CZ2 3.93Å; F32-W36 HydrophobicContact CD2-CZ2 3.93Å; F32-W36 AromaticContact CE2-CZ2 3.89Å; F32-W36 HydrophobicContact CE2-CZ2 3.89Å; F32-W36 PolarHBondContact O-NE1 3.18Å; W36-M59 CarbonylContact O-C 3.47Å; W36-M59 WeakPolarHBondContact O-CA 3.49Å; W36-G60 PolarHBondContact N-O 3.38Å; W36-G60 PolarHBondContact O-N 3.04Å; W36-Y118 WeakPolarHBondContact CH2-O 3.47Å; W36-A122 HydrophobicContact CH2-CB 4.07Å; W36-A122 HydrophobicContact CZ2-CB 4.46Å; W36-A122 HydrophobicContact CZ3-CB 4.22Å; W36-Y140 HydrophobicContact CB-CD1 4.05Å; W36-Y140 HydrophobicContact CB-CG 4.46Å; W36-R142 HydrophobicContact CE3-CG 4.23Å; W36-R142 HydrophobicContact CH2-CG 4.09Å; W36-R142 HydrophobicContact CZ3-CG 3.82Å
37Y97.8Very high97.6Very high51 Ų5135.3 Ų35.320%0.219%0.191CC..EExtended strand (participates in β ladder)trans-117125.7172.8-64.5-91000109.5K35 V39 I57 S58 M59 Y140 S141 P144K35-Y37 HydrophobicContact CD-CE2 4.14Å; K35-Y37 HydrophobicContact CG-CE2 4.25Å; Y37-V39 PolarHBondContact O-N 3.41Å; Y37-V39 VanDerWaalsContact O-N 3.1Å; Y37-I57 HydrophobicContact CD1-CG2 4.17Å; Y37-S58 CarbonylContact C-O 3.56Å; Y37-S58 VanDerWaalsContact CA-O 3.31Å; Y37-S58 WeakPolarHBondContact CA-O 3.49Å; Y37-M59 HydrophobicContact CD1-CB 4Å; Y37-M59 HydrophobicContact CD1-CG 4.09Å; Y37-M59 HydrophobicContact CE1-CB 3.91Å; Y37-M59 HydrophobicContact CE1-CG 3.72Å; Y37-Y140 CarbonylContact O-C 3.49Å; Y37-Y140 WeakPolarHBondContact O-CA 3.41Å; Y37-S141 PolarHBondContact N-O 2.84Å; Y37-S141 PolarHBondContact O-N 3.46Å; Y37-P144 HydrophobicContact CD1-CB 4.07Å; Y37-P144 HydrophobicContact CE1-CB 4.3Å; Y37-P144 HydrophobicContact CG-CB 4.34Å
38R97.9Very high97.4Very high30 Ų3035.9 Ų35.911%0.11319%0.193CC..EExtended strand (participates in β ladder)trans-77.294.9172.8-170.1177.666.7-153.3-4.3109.1S58 E76 A138 L139 Y140R38-S58 WeakPolarHBondContact CB-OG 3.26Å; R38-S58 PolarHBondContact N-O 3.03Å; R38-S58 PolarHBondContact NE-OG 3.21Å; R38-E76 IonicContact CZ-OE1 2.67Å; R38-E76 VanDerWaalsContact CZ-OE1 3.32Å; R38-E76 IonicContact NH1-OE1 3.67Å; R38-E76 PolarHBondContact NH1-OE1 3.07Å; R38-E76 IonicContact NH2-OE1 2.9Å; R38-E76 PolarHBondContact NH2-OE1 2.99Å; R38-A138 HydrophobicContact CG-CB 4.29Å; R38-L139 CarbonylContact C-O 3.57Å; R38-L139 WeakPolarHBondContact CA-O 3.35Å; R38-Y140 HydrophobicContact CB-CD1 3.98Å; R38-Y140 HydrophobicContact CB-CE1 3.65Å; R38-Y140 HydrophobicContact CG-CE1 4.05Å
39V97.7Very high97.3Very high8 Ų836.2 Ų36.25%0.04819%0.194CC..EExtended strand (participates in β ladder)trans-96.7-9-176-61.30000113.2Y37 I57 L139 T146 P171Y37-V39 PolarHBondContact O-N 3.41Å; Y37-V39 VanDerWaalsContact O-N 3.1Å; V39-I57 HydrophobicContact CG1-CD1 4.18Å; V39-I57 HydrophobicContact CG1-CG2 4.3Å; V39-L139 HydrophobicContact CG2-CB 4.43Å; V39-L139 HydrophobicContact CG2-CD2 3.78Å; V39-L139 HydrophobicContact CG2-CG 3.76Å; V39-L139 PolarHBondContact N-O 2.79Å; V39-T146 HydrophobicContact CB-CG2 4.45Å; V39-T146 HydrophobicContact CG2-CG2 3.8Å; V39-P171 WeakPolarHBondContact O-CD 3.1Å
40G98.1Very high97.2Very high0 Ų039.4 Ų39.40%022%0.216CC..EExtended strand (participates in β ladder)trans-145.8148.3172.200000112A138 L139 L169G40-A138 WeakPolarHBondContact O-CA 3.25Å; G40-L139 PolarHBondContact N-O 3.38Å; G40-L139 PolarHBondContact O-N 2.78Å; G40-L169 WeakPolarHBondContact CA-O 3.45Å
41L98.4Very high96.9Very high5 Ų538.4 Ų38.43%0.02621%0.21CC..EExtended strand (participates in β ladder)trans-145.7128.9-180176.763.9000109.9F48 V55 A137 L169L41-F48 HydrophobicContact CD2-CE1 4.08Å; L41-F48 HydrophobicContact CD2-CZ 3.65Å; L41-V55 HydrophobicContact CD2-CG1 4.38Å; L41-A137 CarbonylContact C-O 3.53Å; L41-A137 WeakPolarHBondContact CA-O 3.48Å; L41-L169 PolarHBondContact N-O 2.8Å; L41-L169 WeakPolarHBondContact O-CB 3.39Å; L41-L169 PolarHBondContact O-N 2.04Å
42A98.4Very high96.6Very high0 Ų033.2 Ų33.20%019%0.187CC..EExtended strand (participates in β ladder)trans-114.3117.3166.700000108.6Q136 A137 F154 A158 F163 S167 I168A42-Q136 WeakPolarHBondContact O-CA 3.47Å; A42-A137 HydrophobicContact CB-CB 4.14Å; A42-A137 PolarHBondContact N-O 3.48Å; A42-A137 PolarHBondContact O-N 3.16Å; A42-F154 HydrophobicContact CB-CZ 4.15Å; A42-A158 HydrophobicContact CB-CB 3.69Å; A42-F163 HydrophobicContact CB-CB 4.22Å; A42-F163 HydrophobicContact CB-CD1 4.01Å; A42-F163 HydrophobicContact CB-CD2 3.91Å; A42-F163 HydrophobicContact CB-CE1 4.32Å; A42-F163 HydrophobicContact CB-CE2 4.21Å; A42-F163 HydrophobicContact CB-CG 3.78Å; A42-F163 HydrophobicContact CB-CZ 4.39Å; A42-F163 WeakPolarHBondContact O-CE1 3.45Å; A42-S167 VanDerWaalsContact CA-O 3.25Å; A42-S167 WeakPolarHBondContact CA-O 3.04Å; A42-I168 HydrophobicContact CB-CB 4.5Å; A42-I168 HydrophobicContact CB-CG1 4Å
43Y97.8Very high96.3Very high1 Ų140 Ų400%0.00422%0.224CC..EExtended strand (participates in β ladder)trans-155.3117.9-179.1-173.5-156000113.1S45 F48 R52 R104 H105 E133 T135 Q136 S167Y43-S45 WeakPolarHBondContact OH-CB 3.44Å; Y43-S45 PolarHBondContact OH-OG 3.5Å; Y43-F48 HydrophobicContact CD1-CB 3.69Å; Y43-F48 AromaticContact CD1-CD1 3.31Å; Y43-F48 HydrophobicContact CD1-CD1 3.31Å; Y43-F48 AromaticContact CD1-CD2 3.98Å; Y43-F48 HydrophobicContact CD1-CD2 3.98Å; Y43-F48 AromaticContact CD1-CE1 3.84Å; Y43-F48 HydrophobicContact CD1-CE1 3.84Å; Y43-F48 HydrophobicContact CD1-CE2 4.45Å; Y43-F48 AromaticContact CD1-CG 3.37Å; Y43-F48 HydrophobicContact CD1-CG 3.37Å; Y43-F48 HydrophobicContact CD1-CZ 4.38Å; Y43-F48 HydrophobicContact CE1-CB 3.54Å; Y43-F48 HydrophobicContact CE1-CD1 4.1Å; Y43-F48 HydrophobicContact CE1-CD2 4.24Å; Y43-F48 AromaticContact CE1-CG 3.71Å; Y43-F48 HydrophobicContact CE1-CG 3.71Å; Y43-F48 AromaticContact CG-CD1 3.82Å; Y43-F48 HydrophobicContact CG-CD1 3.82Å; Y43-F48 HydrophobicContact CG-CE1 4.27Å; Y43-F48 HydrophobicContact CG-CG 4.29Å; Y43-R52 VanDerWaalsContact O-CZ 3.26Å; Y43-R52 PolarHBondContact O-NE 3.41Å; Y43-R52 PolarHBondContact O-NH2 2.92Å; Y43-R104 PolarHBondContact OH-NH2 3.49Å; Y43-H105 PolarHBondContact OH-NE2 3.22Å; Y43-E133 VanDerWaalsContact CE2-O 3.28Å; Y43-E133 WeakPolarHBondContact CE2-O 3.48Å; Y43-E133 PolarHBondContact OH-O 3.48Å; Y43-T135 VanDerWaalsContact CD2-O 3.24Å; Y43-T135 WeakPolarHBondContact CD2-O 3.36Å; Y43-Q136 HydrophobicContact CD1-CG 3.86Å; Y43-Q136 HydrophobicContact CD2-CB 4.49Å; Y43-Q136 HydrophobicContact CD2-CG 3.26Å; Y43-Q136 HydrophobicContact CE1-CG 4.2Å; Y43-Q136 HydrophobicContact CE2-CG 3.65Å; Y43-Q136 HydrophobicContact CG-CG 3.39Å; Y43-S167 PolarHBondContact N-O 3.47Å; Y43-S167 VanDerWaalsContact N-O 3.16Å
44D97Very high95.9Very high18 Ų1845.4 Ų45.410%0.09624%0.244CC..  trans-104.716.2-174-152.256.6000118.2P46 R52 R132 S167D44-P46 WeakPolarHBondContact O-CD 3.32Å; D44-R52 IonicContact OD1-CZ 2.79Å; D44-R52 IonicContact OD1-NH1 3.46Å; D44-R52 IonicContact OD1-NH2 3.57Å; D44-R52 PolarHBondContact OD1-NH2 3.23Å; D44-R132 CarbonylContact C-O 3.59Å; D44-R132 VanDerWaalsContact C-O 3.23Å; D44-R132 HydrophobicContact CB-CG 4.18Å; D44-R132 VanDerWaalsContact O-CG 3.29Å; D44-R132 WeakPolarHBondContact O-CG 3.28Å; D44-R132 PolarHBondContact O-NE 2.8Å; D44-R132 IonicContact OD2-CZ 3.32Å; D44-R132 IonicContact OD2-NE 3.61Å; D44-R132 PolarHBondContact OD2-NE 2.92Å; D44-R132 IonicContact OD2-NH2 2.84Å; D44-R132 PolarHBondContact OD2-NH2 3.42Å; D44-S167 WeakPolarHBondContact OD1-CB 3.37Å
45S97.3Very high95.6Very high2 Ų245 Ų451%0.01424%0.236CC..  trans-61.7130176.7160.80000111.8Y43 G47 F48 I49 R132 E133Y43-S45 WeakPolarHBondContact OH-CB 3.44Å; Y43-S45 PolarHBondContact OH-OG 3.5Å; S45-G47 PolarHBondContact O-N 2.85Å; S45-G47 PolarHBondContact OG-N 3.45Å; S45-G47 VanDerWaalsContact OG-N 3.17Å; S45-F48 PolarHBondContact O-N 2.96Å; S45-I49 WeakPolarHBondContact O-CG1 3.41Å; S45-I49 PolarHBondContact O-N 2.95Å; S45-I49 VanDerWaalsContact O-N 3.12Å; S45-R132 VanDerWaalsContact CA-O 3.31Å; S45-R132 WeakPolarHBondContact CA-O 3.45Å; S45-R132 PolarHBondContact N-O 2.84Å; S45-E133 WeakPolarHBondContact CB-O 3.43Å; S45-E133 PolarHBondContact OG-OE1 3.15Å; S45-E133 PolarHBondContact OG-OE2 2.84Å; S45-E133 VanDerWaalsContact OG-OE2 3.11Å
46P95.9Very high95.4Very high63 Ų6344.4 Ų44.441%0.40923%0.233SC..THydrogen-bonded Turntrans-51.6-38.91722.9-14.2000113.8D44 F48 I49 P50 E133D44-P46 WeakPolarHBondContact O-CD 3.32Å; P46-F48 PolarHBondContact O-N 3.04Å; P46-I49 PolarHBondContact O-N 3.29Å; P46-P50 WeakPolarHBondContact O-CD 3.21Å; P46-E133 VanDerWaalsContact CD-OE2 3.25Å; P46-E133 WeakPolarHBondContact CD-OE2 3.31Å
47G94.3Very high95.3Very high49 Ų4944.9 Ų44.951%0.50524%0.236SC..THydrogen-bonded Turntrans-68-21.2177.200000113.8S45 F51S45-G47 PolarHBondContact O-N 2.85Å; S45-G47 PolarHBondContact OG-N 3.45Å; S45-G47 VanDerWaalsContact OG-N 3.17Å; G47-F51 VanDerWaalsContact O-CD2 3.3Å; G47-F51 WeakPolarHBondContact O-CD2 3.44Å; G47-F51 VanDerWaalsContact O-CE2 3.25Å; G47-F51 WeakPolarHBondContact O-CE2 3.47Å
48F94.4Very high95.2Very high29 Ų2942.5 Ų42.513%0.12723%0.227CC..THydrogen-bonded Turntrans-92.5-26.1178.7178.2-111.7000113.8L41 Y43 S45 P46 P50 F51 R52 V55 L169L41-F48 HydrophobicContact CD2-CE1 4.08Å; L41-F48 HydrophobicContact CD2-CZ 3.65Å; Y43-F48 HydrophobicContact CD1-CB 3.69Å; Y43-F48 AromaticContact CD1-CD1 3.31Å; Y43-F48 HydrophobicContact CD1-CD1 3.31Å; Y43-F48 AromaticContact CD1-CD2 3.98Å; Y43-F48 HydrophobicContact CD1-CD2 3.98Å; Y43-F48 AromaticContact CD1-CE1 3.84Å; Y43-F48 HydrophobicContact CD1-CE1 3.84Å; Y43-F48 HydrophobicContact CD1-CE2 4.45Å; Y43-F48 AromaticContact CD1-CG 3.37Å; Y43-F48 HydrophobicContact CD1-CG 3.37Å; Y43-F48 HydrophobicContact CD1-CZ 4.38Å; Y43-F48 HydrophobicContact CE1-CB 3.54Å; Y43-F48 HydrophobicContact CE1-CD1 4.1Å; Y43-F48 HydrophobicContact CE1-CD2 4.24Å; Y43-F48 AromaticContact CE1-CG 3.71Å; Y43-F48 HydrophobicContact CE1-CG 3.71Å; Y43-F48 AromaticContact CG-CD1 3.82Å; Y43-F48 HydrophobicContact CG-CD1 3.82Å; Y43-F48 HydrophobicContact CG-CE1 4.27Å; Y43-F48 HydrophobicContact CG-CG 4.29Å; S45-F48 PolarHBondContact O-N 2.96Å; P46-F48 PolarHBondContact O-N 3.04Å; F48-P50 VanDerWaalsContact C-CD 3.46Å; F48-P50 VanDerWaalsContact C-N 3.33Å; F48-F51 HydrophobicContact CD2-CB 4.4Å; F48-F51 PolarHBondContact O-N 3.13Å; F48-R52 HydrophobicContact CD1-CG 3.8Å; F48-R52 HydrophobicContact CE1-CG 3.52Å; F48-R52 HydrophobicContact CZ-CG 4.16Å; F48-R52 PolarHBondContact O-N 3.35Å; F48-V55 HydrophobicContact CE2-CG2 3.76Å; F48-V55 HydrophobicContact CZ-CG2 3.48Å; F48-V55 VanDerWaalsContact CZ-CG2 3.48Å; F48-L169 HydrophobicContact CE1-CD1 4.21Å; F48-L169 HydrophobicContact CZ-CD1 4.36Å
49I95.4Very high95.1Very high69 Ų6941.2 Ų41.235%0.35422%0.222SC..G310 helixtrans-48.1-47.2-177.1-73.3171.2000112.9S45 P46 F51 R52S45-I49 WeakPolarHBondContact O-CG1 3.41Å; S45-I49 PolarHBondContact O-N 2.95Å; S45-I49 VanDerWaalsContact O-N 3.12Å; P46-I49 PolarHBondContact O-N 3.29Å; I49-F51 PolarHBondContact O-N 3.27Å; I49-R52 PolarHBondContact O-N 3.28Å
50P94.9Very high95Very high89 Ų8940.8 Ų40.858%0.57822%0.22SC*.G310 helixtrans-63.9-11.4180-23.435.2000115.4P46 F48P46-P50 WeakPolarHBondContact O-CD 3.21Å; F48-P50 VanDerWaalsContact C-CD 3.46Å; F48-P50 VanDerWaalsContact C-N 3.33Å
51F91.1Very high95Very high103 Ų10342.1 Ų42.145%0.45223%0.228SC..G310 helixtrans-110.4-3.8-175.1-55.5-79.4000113.4G47 F48 I49 D53 K54 V55G47-F51 VanDerWaalsContact O-CD2 3.3Å; G47-F51 WeakPolarHBondContact O-CD2 3.44Å; G47-F51 VanDerWaalsContact O-CE2 3.25Å; G47-F51 WeakPolarHBondContact O-CE2 3.47Å; F48-F51 HydrophobicContact CD2-CB 4.4Å; F48-F51 PolarHBondContact O-N 3.13Å; I49-F51 PolarHBondContact O-N 3.27Å; F51-D53 VanDerWaalsContact C-N 3.34Å; F51-D53 PolarHBondContact O-N 3.5Å; F51-K54 HydrophobicContact CD1-CD 4.43Å; F51-K54 WeakPolarHBondContact O-CB 3.07Å; F51-K54 PolarHBondContact O-N 3.16Å; F51-V55 PolarHBondContact O-N 3.22Å
52R91.9Very high95Very high24 Ų2443 Ų439%0.09123%0.233CC..G310 helixtrans-56.6-44.7-173.8-75.7-171.4173.6163.815.9114Y43 D44 F48 I49 K54 V55 A166 S167 L169Y43-R52 VanDerWaalsContact O-CZ 3.26Å; Y43-R52 PolarHBondContact O-NE 3.41Å; Y43-R52 PolarHBondContact O-NH2 2.92Å; D44-R52 IonicContact OD1-CZ 2.79Å; D44-R52 IonicContact OD1-NH1 3.46Å; D44-R52 IonicContact OD1-NH2 3.57Å; D44-R52 PolarHBondContact OD1-NH2 3.23Å; F48-R52 HydrophobicContact CD1-CG 3.8Å; F48-R52 HydrophobicContact CE1-CG 3.52Å; F48-R52 HydrophobicContact CZ-CG 4.16Å; F48-R52 PolarHBondContact O-N 3.35Å; I49-R52 PolarHBondContact O-N 3.28Å; R52-K54 PolarHBondContact O-N 3.36Å; R52-V55 WeakPolarHBondContact O-CB 3.46Å; R52-V55 WeakPolarHBondContact O-CG2 2.92Å; R52-V55 PolarHBondContact O-N 2.88Å; R52-V55 VanDerWaalsContact O-N 3.16Å; R52-A166 PolarHBondContact NH1-O 3.43Å; R52-S167 VanDerWaalsContact CZ-CA 3.5Å; R52-S167 VanDerWaalsContact CZ-CB 3.45Å; R52-S167 VanDerWaalsContact NH1-CB 3.34Å; R52-S167 VanDerWaalsContact NH2-CB 3.3Å; R52-L169 HydrophobicContact CB-CD1 3.92Å; R52-L169 HydrophobicContact CB-CD2 4.41Å; R52-L169 HydrophobicContact CG-CD1 3.96Å
53D90.6Very high95Very high156 Ų15646.7 Ų46.783%0.83426%0.255SS*.G310 helixtrans-73-10.3-177.4-56.8-32.2000112.7F51F51-D53 VanDerWaalsContact C-N 3.34Å; F51-D53 PolarHBondContact O-N 3.5Å
54K90.9Very high95Very high133 Ų13348.5 Ų48.558%0.57827%0.266SS*.G310 helixtrans-92.5-11.7176.9-56.1179.3-177174.40112.4F51 R52 K56F51-K54 HydrophobicContact CD1-CD 4.43Å; F51-K54 WeakPolarHBondContact O-CB 3.07Å; F51-K54 PolarHBondContact O-N 3.16Å; R52-K54 PolarHBondContact O-N 3.36Å; K54-K56 PolarHBondContact O-N 2.96Å
55V91.7Very high95Very high18 Ų1850 Ų5011%0.10927%0.274CS..  trans-66.2133.9-178.9178.30000109.8L41 F48 F51 R52 P171L41-V55 HydrophobicContact CD2-CG1 4.38Å; F48-V55 HydrophobicContact CE2-CG2 3.76Å; F48-V55 HydrophobicContact CZ-CG2 3.48Å; F48-V55 VanDerWaalsContact CZ-CG2 3.48Å; F51-V55 PolarHBondContact O-N 3.22Å; R52-V55 WeakPolarHBondContact O-CB 3.46Å; R52-V55 WeakPolarHBondContact O-CG2 2.92Å; R52-V55 PolarHBondContact O-N 2.88Å; R52-V55 VanDerWaalsContact O-N 3.16Å; V55-P171 HydrophobicContact CB-CG 4.45Å; V55-P171 HydrophobicContact CG1-CB 4.08Å; V55-P171 HydrophobicContact CG1-CG 3.66Å
56K94.2Very high94.7Very high80 Ų8055.6 Ų55.635%0.34831%0.31SS..  trans-116.6163.8171-56.2-61-178177.10109.8K54 S58 A77 P172 A174K54-K56 PolarHBondContact O-N 2.96Å; K56-S58 PolarHBondContact O-N 3.34Å; K56-A77 HydrophobicContact CB-CB 4.2Å; K56-A77 HydrophobicContact CG-CB 4.24Å; K56-P172 WeakPolarHBondContact CA-O 3.46Å; K56-P172 HydrophobicContact CD-CG 3.78Å; K56-A174 HydrophobicContact CB-CB 4.04Å
57I95.3Very high94.3Very high14 Ų1455.2 Ų55.27%0.07232%0.318CS..  trans-57.5126.4168.4-65.6175.4000108.2Y37 V39 P144 P171 P172 P173Y37-I57 HydrophobicContact CD1-CG2 4.17Å; V39-I57 HydrophobicContact CG1-CD1 4.18Å; V39-I57 HydrophobicContact CG1-CG2 4.3Å; I57-P144 WeakPolarHBondContact CD1-O 3.39Å; I57-P171 HydrophobicContact CG1-CB 4.29Å; I57-P171 WeakPolarHBondContact CG1-O 3.09Å; I57-P172 PolarHBondContact N-O 3.18Å; I57-P173 HydrophobicContact CD1-CG 4.32Å
58S95.1Very high94.2Very high1 Ų154.3 Ų54.31%0.00731%0.309CS..EExtended strand (participates in β ladder)trans-105147.3174.9620000109.9Y37 R38 K56 M74 W75Y37-S58 CarbonylContact C-O 3.56Å; Y37-S58 VanDerWaalsContact CA-O 3.31Å; Y37-S58 WeakPolarHBondContact CA-O 3.49Å; R38-S58 WeakPolarHBondContact CB-OG 3.26Å; R38-S58 PolarHBondContact N-O 3.03Å; R38-S58 PolarHBondContact NE-OG 3.21Å; K56-S58 PolarHBondContact O-N 3.34Å; S58-M74 PolarHBondContact OG-SD 2.97Å; S58-W75 WeakPolarHBondContact CA-O 3.43Å; S58-W75 WeakPolarHBondContact CB-O 3.45Å
59M96.1Very high94.4Very high3 Ų354.9 Ų54.92%0.01531%0.313CS..EExtended strand (participates in β ladder)trans-100.9141.2172.4-171.5-79-72.700108.5K35 W36 Y37 V61 M74 W75 P178K35-M59 HydrophobicContact CD-CG 4.29Å; K35-M59 HydrophobicContact CD-SD 4.29Å; K35-M59 HydrophobicContact CG-CG 4.02Å; K35-M59 HydrophobicContact CG-SD 3.82Å; W36-M59 CarbonylContact O-C 3.47Å; W36-M59 WeakPolarHBondContact O-CA 3.49Å; Y37-M59 HydrophobicContact CD1-CB 4Å; Y37-M59 HydrophobicContact CD1-CG 4.09Å; Y37-M59 HydrophobicContact CE1-CB 3.91Å; Y37-M59 HydrophobicContact CE1-CG 3.72Å; M59-V61 HydrophobicContact CE-CG2 4.29Å; M59-V61 HydrophobicContact SD-CG2 3.81Å; M59-M74 CarbonylContact O-C 3.57Å; M59-M74 WeakPolarHBondContact O-CA 3.5Å; M59-W75 HydrophobicContact CE-CD2 3.98Å; M59-W75 HydrophobicContact CE-CE3 3.33Å; M59-W75 HydrophobicContact CE-CH2 4.14Å; M59-W75 HydrophobicContact CE-CZ3 3.44Å; M59-W75 VanDerWaalsContact CE-CZ3 3.44Å; M59-W75 PolarHBondContact N-O 3.44Å; M59-W75 PolarHBondContact O-N 3.48Å; M59-W75 HydrophobicContact SD-CE3 3.94Å; M59-W75 HydrophobicContact SD-CZ3 3.94Å; M59-P178 HydrophobicContact CE-CB 4.06Å; M59-P178 HydrophobicContact CE-CG 3.6Å
60G97Very high94.5Very high0 Ų051.8 Ų51.80%030%0.298CS..EExtended strand (participates in β ladder)trans-138.4154.6168.900000112.9K35 W36 T73K35-G60 CarbonylContact C-O 3.53Å; K35-G60 WeakPolarHBondContact CA-O 3.28Å; W36-G60 PolarHBondContact N-O 3.38Å; W36-G60 PolarHBondContact O-N 3.04Å; G60-T73 CarbonylContact C-O 3.56Å; G60-T73 WeakPolarHBondContact CA-O 3.35Å
61V98.3Very high94.7Very high28 Ų2850.4 Ų50.417%0.1729%0.286CS..EExtended strand (participates in β ladder)trans-118.3125.6175.11780000108.4M59 L72 T73 W75M59-V61 HydrophobicContact CE-CG2 4.29Å; M59-V61 HydrophobicContact SD-CG2 3.81Å; V61-L72 WeakPolarHBondContact O-CA 3.17Å; V61-T73 PolarHBondContact N-O 2.88Å; V61-T73 PolarHBondContact O-N 3.45Å; V61-T73 VanDerWaalsContact O-N 3.1Å; V61-W75 HydrophobicContact CB-CZ3 4.28Å; V61-W75 HydrophobicContact CG2-CH2 4.28Å; V61-W75 HydrophobicContact CG2-CZ3 3.95Å
62I98.5Very high95Very high24 Ų2446 Ų4612%0.12327%0.267CS..EExtended strand (participates in β ladder)trans-96.9124.8173.9-62.4178.3000108.7F32 G34 A70 N71 L72F32-I62 HydrophobicContact CD1-CD1 3.6Å; F32-I62 HydrophobicContact CE1-CD1 3.27Å; F32-I62 HydrophobicContact CZ-CD1 4.29Å; G34-I62 PolarHBondContact N-O 2.75Å; G34-I62 PolarHBondContact O-N 3.24Å; I62-A70 HydrophobicContact CG2-CB 4.19Å; I62-N71 CarbonylContact C-O 3.6Å; I62-N71 WeakPolarHBondContact CA-O 3.44Å; I62-L72 HydrophobicContact CG1-CD1 3.89Å
63T98.2Very high95.3Very high76 Ų7646.2 Ų46.247%0.46627%0.271SS..EExtended strand (participates in β ladder)trans-114.6130.8175.5-49.10000109A70 N71T63-A70 VanDerWaalsContact O-CA 3.31Å; T63-A70 WeakPolarHBondContact O-CA 3.41Å; T63-N71 PolarHBondContact N-O 2.94Å; T63-N71 PolarHBondContact O-N 3.25Å
64T97.8Very high95.5Very high39 Ų3939 Ų3924%0.23923%0.232CC..EExtended strand (participates in β ladder)trans-74.6145.7175.363.30000109.9L29 E30 A33L29-T64 HydrophobicContact CD1-CG2 4.47Å; L29-T64 HydrophobicContact CD2-CG2 4.18Å; L29-T64 HydrophobicContact CG-CG2 3.75Å; E30-T64 WeakPolarHBondContact OE1-CB 3.47Å; E30-T64 PolarHBondContact OE1-OG1 3.49Å; E30-T64 WeakPolarHBondContact OE2-CG2 3.47Å; E30-T64 PolarHBondContact OE2-OG1 2.76Å; A33-T64 HydrophobicContact CB-CG2 3.71Å
65L96.3Very high95.7Very high51 Ų5134.4 Ų34.427%0.26721%0.211SC..  trans-119.9157176.5-63.4178.9000110G67 G68 N69L65-G67 PolarHBondContact O-N 3.44Å; L65-G68 PolarHBondContact O-N 3.32Å; L65-N69 HydrophobicContact CB-CB 3.99Å; L65-N69 WeakPolarHBondContact CB-O 3.14Å; L65-N69 HydrophobicContact CD1-CB 4.09Å; L65-N69 PolarHBondContact N-O 2.95Å
66P90.7Very high95.7Very high118 Ų11836 Ų3677%0.76622%0.217SC*.G310 helixtrans-50.3141171.6-26.735000111.9G68P66-G68 VanDerWaalsContact C-N 3.29Å; P66-G68 PolarHBondContact O-N 3.49Å
67G88.3Confident95.5Very high55 Ų5533.4 Ų33.457%0.56721%0.211SC*.G310 helixtrans79.62.6179.300000115.1L65 K91L65-G67 PolarHBondContact O-N 3.44Å; G67-K91 WeakPolarHBondContact O-CD 3.41Å; G67-K91 WeakPolarHBondContact O-CE 3.46Å; G67-K91 PolarHBondContact O-NZ 3.4Å
68G92.6Very high94.7Very high31 Ų3138.2 Ų38.232%0.3224%0.236SC..G310 helixtrans93.110.6173.500000115L29 L65 P66L29-G68 WeakPolarHBondContact CD2-O 3.26Å; L65-G68 PolarHBondContact O-N 3.32Å; P66-G68 VanDerWaalsContact C-N 3.29Å; P66-G68 PolarHBondContact O-N 3.49Å
69N97.3Very high93.6Very high40 Ų4044 Ų4421%0.21428%0.277CS..  trans-76.3169169.8-63.3-29.3000110.4L65 Y89 N90 K91L65-N69 HydrophobicContact CB-CB 3.99Å; L65-N69 WeakPolarHBondContact CB-O 3.14Å; L65-N69 HydrophobicContact CD1-CB 4.09Å; L65-N69 PolarHBondContact N-O 2.95Å; N69-Y89 WeakPolarHBondContact CA-O 3.09Å; N69-N90 WeakPolarHBondContact OD1-CA 3.49Å; N69-K91 WeakPolarHBondContact OD1-CG 3.36Å; N69-K91 PolarHBondContact OD1-N 3.23Å
70A98.1Very high92.4Very high4 Ų452 Ų523%0.03332%0.318CS..EExtended strand (participates in β ladder)trans-142.4146.6176.800000112.2L29 I62 T63 Y89L29-A70 HydrophobicContact CD1-CB 4.15Å; L29-A70 HydrophobicContact CD2-CB 4.3Å; I62-A70 HydrophobicContact CG2-CB 4.19Å; T63-A70 VanDerWaalsContact O-CA 3.31Å; T63-A70 WeakPolarHBondContact O-CA 3.41Å; A70-Y89 PolarHBondContact N-O 3.2Å; A70-Y89 PolarHBondContact O-N 3.27Å
71N98.3Very high91.7Very high61 Ų6154 Ų5433%0.32633%0.334SS..EExtended strand (participates in β ladder)trans-103.8144.8165.4-79.2-15.9000109.9I62 T63 Y87I62-N71 CarbonylContact C-O 3.6Å; I62-N71 WeakPolarHBondContact CA-O 3.44Å; T63-N71 PolarHBondContact N-O 2.94Å; T63-N71 PolarHBondContact O-N 3.25Å; N71-Y87 CarbonylContact C-O 3.55Å; N71-Y87 WeakPolarHBondContact CA-O 3.35Å
72L98Very high91.2Very high10 Ų1054.4 Ų54.45%0.05234%0.338CS..EExtended strand (participates in β ladder)trans-123.8122169.4169.367.6000108.9V61 I62 M74 F86 Y87 Y89V61-L72 WeakPolarHBondContact O-CA 3.17Å; I62-L72 HydrophobicContact CG1-CD1 3.89Å; L72-M74 HydrophobicContact CD1-CE 3.97Å; L72-M74 HydrophobicContact CD2-CE 3.91Å; L72-M74 HydrophobicContact CG-CE 4.32Å; L72-F86 CarbonylContact O-C 3.54Å; L72-F86 WeakPolarHBondContact O-CA 3.49Å; L72-Y87 HydrophobicContact CB-CD2 4.42Å; L72-Y87 HydrophobicContact CD2-CD2 3.86Å; L72-Y87 HydrophobicContact CD2-CE2 4.49Å; L72-Y87 HydrophobicContact CD2-CG 4.49Å; L72-Y87 HydrophobicContact CG-CD2 4.1Å; L72-Y87 PolarHBondContact N-O 2.87Å; L72-Y87 PolarHBondContact O-N 3.27Å; L72-Y89 HydrophobicContact CB-CD2 4.17Å; L72-Y89 HydrophobicContact CB-CE2 3.6Å; L72-Y89 HydrophobicContact CD2-CE2 3.77Å; L72-Y89 HydrophobicContact CG-CE2 4.36Å
73T97.7Very high90.8Very high29 Ų2956.2 Ų56.218%0.17835%0.347CS..EExtended strand (participates in β ladder)trans-100125.6162.2-54.50000107.8G60 V61 W75 K85 F86G60-T73 CarbonylContact C-O 3.56Å; G60-T73 WeakPolarHBondContact CA-O 3.35Å; V61-T73 PolarHBondContact N-O 2.88Å; V61-T73 PolarHBondContact O-N 3.45Å; V61-T73 VanDerWaalsContact O-N 3.1Å; T73-W75 HydrophobicContact CG2-CD2 4.24Å; T73-W75 HydrophobicContact CG2-CE3 4.12Å; T73-W75 HydrophobicContact CG2-CH2 3.38Å; T73-W75 HydrophobicContact CG2-CZ2 3.48Å; T73-W75 VanDerWaalsContact CG2-CZ2 3.48Å; T73-W75 HydrophobicContact CG2-CZ3 3.7Å; T73-W75 VanDerWaalsContact O-CZ3 3.3Å; T73-W75 WeakPolarHBondContact O-CZ3 3.14Å; T73-K85 CarbonylContact C-O 3.45Å; T73-K85 WeakPolarHBondContact CA-O 3.31Å; T73-F86 HydrophobicContact CG2-CD1 3.89Å; T73-F86 HydrophobicContact CG2-CE1 3.56Å; T73-F86 HydrophobicContact CG2-CZ 4.33Å
74M95.3Very high90.6Very high4 Ų455.3 Ų55.32%0.0234%0.343CS..EExtended strand (participates in β ladder)trans-120.2134.1179.3-173.568.862.600109.4S58 M59 L72 E76 P84 K85 Y87 Y140S58-M74 PolarHBondContact OG-SD 2.97Å; M59-M74 CarbonylContact O-C 3.57Å; M59-M74 WeakPolarHBondContact O-CA 3.5Å; L72-M74 HydrophobicContact CD1-CE 3.97Å; L72-M74 HydrophobicContact CD2-CE 3.91Å; L72-M74 HydrophobicContact CG-CE 4.32Å; M74-E76 HydrophobicContact CG-CG 3.9Å; M74-P84 CarbonylContact O-C 3.57Å; M74-P84 WeakPolarHBondContact O-CA 3.44Å; M74-K85 HydrophobicContact CB-CB 4.33Å; M74-K85 PolarHBondContact N-O 3.41Å; M74-K85 PolarHBondContact O-N 3.32Å; M74-Y87 HydrophobicContact CB-CE2 4.19Å; M74-Y140 HydrophobicContact CE-CE1 3.76Å
75W95.1Very high90.3Very high37 Ų3757.6 Ų57.614%0.1435%0.349CS..EExtended strand (participates in β ladder)trans-108113.6175.2-68.5-97.8000108.9S58 M59 V61 T73 P178 S182S58-W75 WeakPolarHBondContact CA-O 3.43Å; S58-W75 WeakPolarHBondContact CB-O 3.45Å; M59-W75 HydrophobicContact CE-CD2 3.98Å; M59-W75 HydrophobicContact CE-CE3 3.33Å; M59-W75 HydrophobicContact CE-CH2 4.14Å; M59-W75 HydrophobicContact CE-CZ3 3.44Å; M59-W75 VanDerWaalsContact CE-CZ3 3.44Å; M59-W75 PolarHBondContact N-O 3.44Å; M59-W75 PolarHBondContact O-N 3.48Å; M59-W75 HydrophobicContact SD-CE3 3.94Å; M59-W75 HydrophobicContact SD-CZ3 3.94Å; V61-W75 HydrophobicContact CB-CZ3 4.28Å; V61-W75 HydrophobicContact CG2-CH2 4.28Å; V61-W75 HydrophobicContact CG2-CZ3 3.95Å; T73-W75 HydrophobicContact CG2-CD2 4.24Å; T73-W75 HydrophobicContact CG2-CE3 4.12Å; T73-W75 HydrophobicContact CG2-CH2 3.38Å; T73-W75 HydrophobicContact CG2-CZ2 3.48Å; T73-W75 VanDerWaalsContact CG2-CZ2 3.48Å; T73-W75 HydrophobicContact CG2-CZ3 3.7Å; T73-W75 VanDerWaalsContact O-CZ3 3.3Å; T73-W75 WeakPolarHBondContact O-CZ3 3.14Å; W75-P178 HydrophobicContact CB-CB 4.29Å; W75-P178 HydrophobicContact CD2-CB 4.42Å; W75-P178 HydrophobicContact CG-CB 4.05Å; W75-S182 WeakPolarHBondContact CZ2-O 3.19Å
76E91.7Very high90.3Very high50 Ų5062.5 Ų62.523%0.23437%0.368CS..EExtended strand (participates in β ladder)trans-110.3131.4-179.5-59.1-167145.400110.4R38 M74 I83 C177R38-E76 IonicContact CZ-OE1 2.67Å; R38-E76 VanDerWaalsContact CZ-OE1 3.32Å; R38-E76 IonicContact NH1-OE1 3.67Å; R38-E76 PolarHBondContact NH1-OE1 3.07Å; R38-E76 IonicContact NH2-OE1 2.9Å; R38-E76 PolarHBondContact NH2-OE1 2.99Å; M74-E76 HydrophobicContact CG-CG 3.9Å; E76-I83 PolarHBondContact N-O 2.99Å; E76-I83 PolarHBondContact O-N 2.96Å; E76-C177 VanDerWaalsContact C-SG 3.56Å
77A88.9Confident90.6Very high27 Ų2760 Ų6022%0.22334%0.344CS..EExtended strand (participates in β ladder)trans-79.1120.2173.500000109.7K56 A174 C177K56-A77 HydrophobicContact CB-CB 4.2Å; K56-A77 HydrophobicContact CG-CB 4.24Å; A77-A174 HydrophobicContact CB-CB 3.8Å; A77-C177 HydrophobicContact CB-CB 3.96Å
78L79.2Confident91.1Very high115 Ų11562.8 Ų62.860%0.60234%0.342SS*.EExtended strand (participates in β ladder)trans-123.4103.4173.4-172.670.9000108.7I80 A81L78-I80 PolarHBondContact O-N 2.96Å; L78-I80 VanDerWaalsContact O-N 3.11Å; L78-A81 PolarHBondContact N-O 3.34Å; L78-A81 PolarHBondContact O-N 2.9Å
79S73Confident91.3Very high122 Ų12262.3 Ų62.385%0.85333%0.331SS*.THydrogen-bonded Turntrans53.9-114.9-174.5-173.20000110.7
80I70.3Confident91.4Very high171 Ų17163.3 Ų63.388%0.87734%0.337SS*.THydrogen-bonded Turntrans-87.3-7.2-179.157171.1000114.5L78L78-I80 PolarHBondContact O-N 2.96Å; L78-I80 VanDerWaalsContact O-N 3.11Å
81A82.3Confident91.3Very high42 Ų4268.8 Ų68.835%0.34736%0.36SS..EExtended strand (participates in β ladder)trans-114146.2-173.500000112.6L78 I83L78-A81 PolarHBondContact N-O 3.34Å; L78-A81 PolarHBondContact O-N 2.9Å; A81-I83 HydrophobicContact CB-CD1 3.94Å; A81-I83 HydrophobicContact CB-CG1 4.41Å
82C88.8Confident91.2Very high36 Ų3667.7 Ų67.724%0.24336%0.355CS..EExtended strand (participates in β ladder)trans-103.8111.2170.3-176.40000108.8C177C82-C177 VanDerWaalsContact CA-SG 3.6Å; C82-C177 HydrophobicContact CB-CB 3.67Å; C82-C177 WeakPolarHBondContact CB-SG 3.3Å; C82-C177 WeakPolarHBondContact SG-CA 3.41Å; C82-C177 WeakPolarHBondContact SG-CB 3.25Å; C82-C177 CovalentContact SG-SG 2.04Å; C82-C177 PolarHBondContact SG-SG 3.23Å
83I89.6Confident91.1Very high63 Ų6373.1 Ų73.132%0.32339%0.394SS..EExtended strand (participates in β ladder)trans-105.1122.6-171.6-56.1-60.2000109.9E76 A81 K85E76-I83 PolarHBondContact N-O 2.99Å; E76-I83 PolarHBondContact O-N 2.96Å; A81-I83 HydrophobicContact CB-CD1 3.94Å; A81-I83 HydrophobicContact CB-CG1 4.41Å; I83-K85 HydrophobicContact CG2-CD 4.48Å
84P92.5Very high91Very high57 Ų5775 Ų7537%0.3741%0.405SS..EExtended strand (participates in β ladder)trans-74.3141.4171.531-33.3000110.8M74 F86M74-P84 CarbonylContact O-C 3.57Å; M74-P84 WeakPolarHBondContact O-CA 3.44Å; P84-F86 HydrophobicContact CB-CE2 4.08Å; P84-F86 HydrophobicContact CB-CZ 3.97Å; P84-F86 HydrophobicContact CG-CE2 4.34Å; P84-F86 HydrophobicContact CG-CZ 4.43Å
85K93.3Very high91Very high86 Ų8678.4 Ų78.437%0.37443%0.428SS..EExtended strand (participates in β ladder)trans-127.9131.4173.6-60.6-64.3-176.5-172.80108.5T73 M74 I83 Y87T73-K85 CarbonylContact C-O 3.45Å; T73-K85 WeakPolarHBondContact CA-O 3.31Å; M74-K85 HydrophobicContact CB-CB 4.33Å; M74-K85 PolarHBondContact N-O 3.41Å; M74-K85 PolarHBondContact O-N 3.32Å; I83-K85 HydrophobicContact CG2-CD 4.48Å; K85-Y87 HydrophobicContact CB-CE2 3.65Å
86F96.1Very high91Very high154 Ų15476.7 Ų76.768%0.67542%0.421SS*.EExtended strand (participates in β ladder)trans-110.6135.4-178-55.4-83.4000109.8L72 T73 P84L72-F86 CarbonylContact O-C 3.54Å; L72-F86 WeakPolarHBondContact O-CA 3.49Å; T73-F86 HydrophobicContact CG2-CD1 3.89Å; T73-F86 HydrophobicContact CG2-CE1 3.56Å; T73-F86 HydrophobicContact CG2-CZ 4.33Å; P84-F86 HydrophobicContact CB-CE2 4.08Å; P84-F86 HydrophobicContact CB-CZ 3.97Å; P84-F86 HydrophobicContact CG-CE2 4.34Å; P84-F86 HydrophobicContact CG-CZ 4.43Å
87Y97Very high91.3Very high65 Ų6575.8 Ų75.826%0.25542%0.417SS..EExtended strand (participates in β ladder)trans-133.4132.9176.3-54.1-89.4000109.4N71 L72 M74 K85 Y100N71-Y87 CarbonylContact C-O 3.55Å; N71-Y87 WeakPolarHBondContact CA-O 3.35Å; L72-Y87 HydrophobicContact CB-CD2 4.42Å; L72-Y87 HydrophobicContact CD2-CD2 3.86Å; L72-Y87 HydrophobicContact CD2-CE2 4.49Å; L72-Y87 HydrophobicContact CD2-CG 4.49Å; L72-Y87 HydrophobicContact CG-CD2 4.1Å; L72-Y87 PolarHBondContact N-O 2.87Å; L72-Y87 PolarHBondContact O-N 3.27Å; M74-Y87 HydrophobicContact CB-CE2 4.19Å; K85-Y87 HydrophobicContact CB-CE2 3.65Å; Y87-Y100 HydrophobicContact CD1-CD2 4.15Å; Y87-Y100 HydrophobicContact CD1-CE2 4.12Å; Y87-Y100 HydrophobicContact CE1-CE2 4.44Å
88Q97.7Very high91.7Very high114 Ų11475.3 Ų75.353%0.53341%0.41SS..EExtended strand (participates in β ladder)trans-104120170.4-176.7176.4-11.100108.6N90 Y100Q88-N90 PolarHBondContact NE2-OD1 3.1Å; Q88-Y100 VanDerWaalsContact O-CB 3.24Å; Q88-Y100 WeakPolarHBondContact O-CB 3.31Å
89Y98.2Very high92.6Very high21 Ų2172.7 Ų72.78%0.08240%0.396CS..EExtended strand (participates in β ladder)trans-106.2115.8177.8-65.8-68.5000109.4N69 A70 L72 F98 Y100 V111 K126N69-Y89 WeakPolarHBondContact CA-O 3.09Å; A70-Y89 PolarHBondContact N-O 3.2Å; A70-Y89 PolarHBondContact O-N 3.27Å; L72-Y89 HydrophobicContact CB-CD2 4.17Å; L72-Y89 HydrophobicContact CB-CE2 3.6Å; L72-Y89 HydrophobicContact CD2-CE2 3.77Å; L72-Y89 HydrophobicContact CG-CE2 4.36Å; Y89-F98 HydrophobicContact CD1-CB 4.4Å; Y89-Y100 HydrophobicContact CD1-CD1 4.18Å; Y89-Y100 HydrophobicContact CD1-CG 4.1Å; Y89-Y100 AromaticContact CE1-CD1 3.67Å; Y89-Y100 HydrophobicContact CE1-CD1 3.67Å; Y89-Y100 HydrophobicContact CE1-CD2 4.41Å; Y89-Y100 HydrophobicContact CE1-CE1 4.34Å; Y89-Y100 AromaticContact CE1-CG 3.7Å; Y89-Y100 HydrophobicContact CE1-CG 3.7Å; Y89-V111 HydrophobicContact CD1-CG2 4.14Å; Y89-V111 HydrophobicContact CE1-CB 4.34Å; Y89-V111 HydrophobicContact CE1-CG2 3.65Å; Y89-K126 PolarHBondContact OH-NZ 2.85Å; Y89-K126 VanDerWaalsContact OH-NZ 3.1Å
90N98.1Very high93.8Very high61 Ų6167.6 Ų67.633%0.32636%0.358SS..EExtended strand (participates in β ladder)trans-89.8135.6175.5-63.5-30000109.2N69 Q88 F98 I99N69-N90 WeakPolarHBondContact OD1-CA 3.49Å; Q88-N90 PolarHBondContact NE2-OD1 3.1Å; N90-F98 CarbonylContact O-C 3.59Å; N90-F98 VanDerWaalsContact O-CA 3.31Å; N90-F98 WeakPolarHBondContact O-CA 3.41Å; N90-I99 HydrophobicContact CB-CG1 4.05Å; N90-I99 PolarHBondContact N-O 3.36Å; N90-I99 PolarHBondContact O-N 2.93Å
91K96.7Very high95.1Very high119 Ų11964.8 Ų64.852%0.51734%0.34SS..EExtended strand (participates in β ladder)trans-62.5157176.265.9158.5179.3-172.60111.3G67 N69G67-K91 WeakPolarHBondContact O-CD 3.41Å; G67-K91 WeakPolarHBondContact O-CE 3.46Å; G67-K91 PolarHBondContact O-NZ 3.4Å; N69-K91 WeakPolarHBondContact OD1-CG 3.36Å; N69-K91 PolarHBondContact OD1-N 3.23Å
92T96.3Very high95.7Very high39 Ų3963.1 Ų63.124%0.23933%0.326CS..  trans-112.8-174.5164.369.20000110.1V94 H97 I99T92-V94 PolarHBondContact O-N 3.14Å; T92-V94 PolarHBondContact OG1-N 2.85Å; T92-V94 PolarHBondContact OG1-O 2.79Å; T92-H97 WeakPolarHBondContact CG2-ND1 3.43Å; T92-H97 PolarHBondContact N-O 2.8Å; T92-H97 PolarHBondContact OG1-ND1 2.88Å; T92-H97 PolarHBondContact OG1-O 3.01Å; T92-I99 HydrophobicContact CG2-CG2 4.02Å
93S95Very high96Very high123 Ų12367.1 Ų67.186%0.8635%0.349SS*.SBendtrans-68-16171.552.10000113
94V95.1Very high96Very high68 Ų6870.9 Ų70.941%0.41236%0.36SS..SBendtrans-104.2120.3-177.2-173.40000109.9P23 T92 H97P23-V94 HydrophobicContact CG-CG1 3.83Å; T92-V94 PolarHBondContact O-N 3.14Å; T92-V94 PolarHBondContact OG1-N 2.85Å; T92-V94 PolarHBondContact OG1-O 2.79Å; V94-H97 HydrophobicContact CB-CB 4.03Å; V94-H97 HydrophobicContact CG1-CB 4.33Å; V94-H97 WeakPolarHBondContact O-CB 3.39Å; V94-H97 PolarHBondContact O-N 3.11Å; V94-H97 VanDerWaalsContact O-N 3.13Å
95P95.4Very high96.1Very high76 Ų7669.7 Ų69.749%0.49435%0.349SS..THydrogen-bonded Turntrans-56.5138.7175.1-26.435.3000112.3P23 F27 H97P23-P95 WeakPolarHBondContact CB-O 3.45Å; F27-P95 HydrophobicContact CB-CB 4.12Å; P95-H97 PolarHBondContact O-N 2.87Å
96G96.2Very high96.2Very high1 Ų171.8 Ų71.81%0.0136%0.364CS..THydrogen-bonded Turntrans77.5-2-178.400000114.2F27 V113F27-G96 VanDerWaalsContact CD1-CA 3.41Å; F27-G96 VanDerWaalsContact CD1-N 3.28Å; F27-G96 VanDerWaalsContact CG-CA 3.48Å; G96-V113 PolarHBondContact O-N 2.87Å
97H97.5Very high96.3Very high32 Ų3266.9 Ų66.915%0.14834%0.344CS..EExtended strand (participates in β ladder)trans-111.4126.3173-177.1-89.9000110.6P23 T92 V94 P95 D110 V111 T112P23-H97 HydrophobicContact CG-CB 3.82Å; T92-H97 WeakPolarHBondContact CG2-ND1 3.43Å; T92-H97 PolarHBondContact N-O 2.8Å; T92-H97 PolarHBondContact OG1-ND1 2.88Å; T92-H97 PolarHBondContact OG1-O 3.01Å; V94-H97 HydrophobicContact CB-CB 4.03Å; V94-H97 HydrophobicContact CG1-CB 4.33Å; V94-H97 WeakPolarHBondContact O-CB 3.39Å; V94-H97 PolarHBondContact O-N 3.11Å; V94-H97 VanDerWaalsContact O-N 3.13Å; P95-H97 PolarHBondContact O-N 2.87Å; H97-D110 WeakPolarHBondContact NE2-CB 3.19Å; H97-V111 WeakPolarHBondContact CA-O 3.48Å; H97-T112 PolarHBondContact CD2-OG1 3.11Å
98F98.1Very high96.3Very high16 Ų1667.8 Ų67.87%0.0736%0.356CS..EExtended strand (participates in β ladder)trans-130.9163.5-175.7-61.5-92000110.5F27 L29 Y89 N90 D110 V111F27-F98 AromaticContact CE1-CE2 3.96Å; F27-F98 HydrophobicContact CE1-CE2 3.96Å; F27-F98 AromaticContact CE1-CZ 3.91Å; F27-F98 HydrophobicContact CE1-CZ 3.91Å; F27-F98 HydrophobicContact CZ-CE2 4.4Å; L29-F98 HydrophobicContact CD1-CZ 4.12Å; L29-F98 HydrophobicContact CD2-CE1 4.48Å; L29-F98 HydrophobicContact CD2-CZ 4.49Å; Y89-F98 HydrophobicContact CD1-CB 4.4Å; N90-F98 CarbonylContact O-C 3.59Å; N90-F98 VanDerWaalsContact O-CA 3.31Å; N90-F98 WeakPolarHBondContact O-CA 3.41Å; F98-D110 CarbonylContact O-C 3.59Å; F98-D110 VanDerWaalsContact O-CA 3.31Å; F98-D110 WeakPolarHBondContact O-CA 3.31Å; F98-V111 HydrophobicContact CB-CB 4.49Å; F98-V111 PolarHBondContact N-O 3.21Å; F98-V111 PolarHBondContact O-N 3.45Å
99I98.1Very high96.2Very high61 Ų6162.4 Ų62.431%0.31333%0.331SS..EExtended strand (participates in β ladder)trans-125.2149.9168.458.9172.8000110.7N90 T92 V108 K109N90-I99 HydrophobicContact CB-CG1 4.05Å; N90-I99 PolarHBondContact N-O 3.36Å; N90-I99 PolarHBondContact O-N 2.93Å; T92-I99 HydrophobicContact CG2-CG2 4.02Å; I99-V108 HydrophobicContact CB-CG1 3.96Å; I99-V108 HydrophobicContact CD1-CG1 4.35Å; I99-V108 HydrophobicContact CG2-CG1 4.42Å; I99-K109 CarbonylContact C-O 3.55Å; I99-K109 VanDerWaalsContact CA-O 3.28Å; I99-K109 WeakPolarHBondContact CA-O 3.37Å
100Y97.8Very high96.2Very high14 Ų1462.3 Ų62.36%0.05533%0.332CS..EExtended strand (participates in β ladder)trans-144.6157.6171.378.9-69.8000111.2Y87 Q88 Y89 V108 K109 V111 K126Y87-Y100 HydrophobicContact CD1-CD2 4.15Å; Y87-Y100 HydrophobicContact CD1-CE2 4.12Å; Y87-Y100 HydrophobicContact CE1-CE2 4.44Å; Q88-Y100 VanDerWaalsContact O-CB 3.24Å; Q88-Y100 WeakPolarHBondContact O-CB 3.31Å; Y89-Y100 HydrophobicContact CD1-CD1 4.18Å; Y89-Y100 HydrophobicContact CD1-CG 4.1Å; Y89-Y100 AromaticContact CE1-CD1 3.67Å; Y89-Y100 HydrophobicContact CE1-CD1 3.67Å; Y89-Y100 HydrophobicContact CE1-CD2 4.41Å; Y89-Y100 HydrophobicContact CE1-CE1 4.34Å; Y89-Y100 AromaticContact CE1-CG 3.7Å; Y89-Y100 HydrophobicContact CE1-CG 3.7Å; Y100-V108 CarbonylContact O-C 3.44Å; Y100-V108 WeakPolarHBondContact O-CA 3.47Å; Y100-K109 HydrophobicContact CD1-CB 4.18Å; Y100-K109 WeakPolarHBondContact CD1-O 3.34Å; Y100-K109 HydrophobicContact CE1-CB 3.68Å; Y100-K109 PolarHBondContact N-O 2.85Å; Y100-K109 PolarHBondContact O-N 2.87Å; Y100-V111 HydrophobicContact CD1-CG2 3.54Å; Y100-V111 HydrophobicContact CE1-CG2 3.57Å; Y100-K126 HydrophobicContact CE1-CD 4.28Å
101F97.7Very high96.2Very high113 Ų11359.9 Ų59.950%0.49632%0.319SS..EExtended strand (participates in β ladder)trans-85.3118171.1-172-102.3000110.7T103 N106 V108F101-T103 HydrophobicContact CD1-CG2 4.27Å; F101-T103 HydrophobicContact CE1-CG2 4.43Å; F101-T103 PolarHBondContact O-N 3Å; F101-N106 WeakPolarHBondContact CZ-OD1 3.36Å; F101-V108 HydrophobicContact CD2-CG2 4.12Å
102S95.5Very high96.2Very high7 Ų754.2 Ų54.25%0.04929%0.294CS..EExtended strand (participates in β ladder)trans-88.498.1177.4171.30000110.3R104 H105 N106 M107S102-R104 VanDerWaalsContact C-N 3.26Å; S102-R104 PolarHBondContact O-N 2.76Å; S102-H105 CarbonylContact O-C 3.57Å; S102-H105 PolarHBondContact O-N 2.79Å; S102-H105 PolarHBondContact OG-ND1 3.27Å; S102-N106 PolarHBondContact O-N 2.79Å; S102-M107 WeakPolarHBondContact CB-O 3.48Å; S102-M107 PolarHBondContact N-O 3.29Å; S102-M107 PolarHBondContact O-N 2.94Å
103T93.9Very high96.3Very high120 Ų12052.5 Ų52.574%0.73628%0.284SS*.G310 helixtrans-52.9-41.4175.555.50000113F101 H105 N106F101-T103 HydrophobicContact CD1-CG2 4.27Å; F101-T103 HydrophobicContact CE1-CG2 4.43Å; F101-T103 PolarHBondContact O-N 3Å; T103-H105 PolarHBondContact O-N 3.33Å; T103-N106 PolarHBondContact O-N 2.85Å
104R90.6Very high96.4Very high142 Ų14248 Ų4854%0.53625%0.251SS..G310 helixtrans-55.6-34.5177.9-176.2174.376.9-156-1.3114.3Y43 S102Y43-R104 PolarHBondContact OH-NH2 3.49Å; S102-R104 VanDerWaalsContact C-N 3.26Å; S102-R104 PolarHBondContact O-N 2.76Å
105H93.8Very high96.6Very high31 Ų3146.6 Ų46.614%0.14424%0.241CC..G310 helixtrans-116.86-175.1-46.4106.8000112.2Y43 S102 T103 M107 K109 Y134Y43-H105 PolarHBondContact OH-NE2 3.22Å; S102-H105 CarbonylContact O-C 3.57Å; S102-H105 PolarHBondContact O-N 2.79Å; S102-H105 PolarHBondContact OG-ND1 3.27Å; T103-H105 PolarHBondContact O-N 3.33Å; H105-M107 VanDerWaalsContact C-N 3.29Å; H105-M107 HydrophobicContact CB-CG 4.07Å; H105-M107 HydrophobicContact CB-SD 4.37Å; H105-M107 PolarHBondContact O-N 2.8Å; H105-K109 PolarHBondContact CE1-NZ 3.18Å; H105-K109 VanDerWaalsContact ND1-CE 3.34Å; H105-K109 WeakPolarHBondContact ND1-CE 3.34Å; H105-K109 PolarHBondContact ND1-NZ 3.41Å; H105-Y134 HydrophobicContact CB-CD1 4.44Å; H105-Y134 HydrophobicContact CB-CE1 4.21Å; H105-Y134 AromaticContact CD2-CD1 3.76Å; H105-Y134 AromaticContact CD2-CE1 3.86Å
106N96.2Very high96.7Very high131 Ų13143.3 Ų43.370%0.70122%0.22SC*.THydrogen-bonded Turntrans48.444.7-178.5-161.440.7000114.3F101 S102 T103F101-N106 WeakPolarHBondContact CZ-OD1 3.36Å; S102-N106 PolarHBondContact O-N 2.79Å; T103-N106 PolarHBondContact O-N 2.85Å
107M96.6Very high96.8Very high50 Ų5046 Ų4625%0.24623%0.234CC..EExtended strand (participates in β ladder)trans-152.2158.2-177.971.7-180-57.700112.8S102 H105 K109 Y127 Y134S102-M107 WeakPolarHBondContact CB-O 3.48Å; S102-M107 PolarHBondContact N-O 3.29Å; S102-M107 PolarHBondContact O-N 2.94Å; H105-M107 VanDerWaalsContact C-N 3.29Å; H105-M107 HydrophobicContact CB-CG 4.07Å; H105-M107 HydrophobicContact CB-SD 4.37Å; H105-M107 PolarHBondContact O-N 2.8Å; M107-K109 HydrophobicContact CG-CG 4.01Å; M107-K109 HydrophobicContact SD-CG 4.4Å; M107-Y127 HydrophobicContact CE-CE2 3.72Å; M107-Y127 HydrophobicContact SD-CE2 4.46Å; M107-Y134 HydrophobicContact SD-CD2 4.16Å; M107-Y134 HydrophobicContact SD-CE1 4.4Å; M107-Y134 HydrophobicContact SD-CE2 4.02Å; M107-Y134 HydrophobicContact SD-CG 4.44Å
108V97.6Very high96.8Very high84 Ų8446.8 Ų46.851%0.50924%0.236SC..EExtended strand (participates in β ladder)trans-74.8137.8168.6179.50000109.8I99 Y100 F101I99-V108 HydrophobicContact CB-CG1 3.96Å; I99-V108 HydrophobicContact CD1-CG1 4.35Å; I99-V108 HydrophobicContact CG2-CG1 4.42Å; Y100-V108 CarbonylContact O-C 3.44Å; Y100-V108 WeakPolarHBondContact O-CA 3.47Å; F101-V108 HydrophobicContact CD2-CG2 4.12Å
109K97.1Very high96.8Very high2 Ų250 Ų501%0.00926%0.26CS..EExtended strand (participates in β ladder)trans-131.8144.5176.6-63-168.4172.9-162.10110.9I99 Y100 H105 M107 Y127 Y134I99-K109 CarbonylContact C-O 3.55Å; I99-K109 VanDerWaalsContact CA-O 3.28Å; I99-K109 WeakPolarHBondContact CA-O 3.37Å; Y100-K109 HydrophobicContact CD1-CB 4.18Å; Y100-K109 WeakPolarHBondContact CD1-O 3.34Å; Y100-K109 HydrophobicContact CE1-CB 3.68Å; Y100-K109 PolarHBondContact N-O 2.85Å; Y100-K109 PolarHBondContact O-N 2.87Å; H105-K109 PolarHBondContact CE1-NZ 3.18Å; H105-K109 VanDerWaalsContact ND1-CE 3.34Å; H105-K109 WeakPolarHBondContact ND1-CE 3.34Å; H105-K109 PolarHBondContact ND1-NZ 3.41Å; M107-K109 HydrophobicContact CG-CG 4.01Å; M107-K109 HydrophobicContact SD-CG 4.4Å; K109-Y127 HydrophobicContact CB-CD2 4.3Å; K109-Y127 HydrophobicContact CD-CD2 4.18Å; K109-Y127 HydrophobicContact CG-CD2 3.97Å; K109-Y134 VanDerWaalsContact NZ-CD1 3.29Å; K109-Y134 PolarHBondContact NZ-O 3.13Å
110D96.9Very high96.7Very high19 Ų1950.4 Ų50.410%0.10226%0.261CS..EExtended strand (participates in β ladder)trans-74.5153.616760.7-77.9000112.1H97 F98 K126 Y127 E128H97-D110 WeakPolarHBondContact NE2-CB 3.19Å; F98-D110 CarbonylContact O-C 3.59Å; F98-D110 VanDerWaalsContact O-CA 3.31Å; F98-D110 WeakPolarHBondContact O-CA 3.31Å; D110-K126 WeakPolarHBondContact O-CA 3.3Å; D110-Y127 PolarHBondContact O-N 3.07Å; D110-Y127 WeakPolarHBondContact OD1-CA 3.35Å; D110-Y127 VanDerWaalsContact OD2-CA 3.3Å; D110-Y127 WeakPolarHBondContact OD2-CA 3.44Å; D110-Y127 PolarHBondContact OD2-N 3.07Å; D110-E128 PolarHBondContact OD1-N 3.18Å; D110-E128 WeakPolarHBondContact OD2-CB 3.33Å; D110-E128 PolarHBondContact OD2-N 2.99Å
111V97.6Very high96.8Very high9 Ų950.9 Ų50.96%0.05526%0.263CS..EExtended strand (participates in β ladder)trans-138.1123.5170.8-178.60000108.6Y89 H97 F98 Y100 V124 L125 K126Y89-V111 HydrophobicContact CD1-CG2 4.14Å; Y89-V111 HydrophobicContact CE1-CB 4.34Å; Y89-V111 HydrophobicContact CE1-CG2 3.65Å; H97-V111 WeakPolarHBondContact CA-O 3.48Å; F98-V111 HydrophobicContact CB-CB 4.49Å; F98-V111 PolarHBondContact N-O 3.21Å; F98-V111 PolarHBondContact O-N 3.45Å; Y100-V111 HydrophobicContact CD1-CG2 3.54Å; Y100-V111 HydrophobicContact CE1-CG2 3.57Å; V111-V124 HydrophobicContact CG1-CG1 3.45Å; V111-V124 VanDerWaalsContact CG1-CG1 3.45Å; V111-L125 CarbonylContact C-O 3.48Å; V111-L125 WeakPolarHBondContact CA-O 3.35Å; V111-K126 HydrophobicContact CG1-CG 4.3Å; V111-K126 HydrophobicContact CG2-CB 4.4Å; V111-K126 HydrophobicContact CG2-CD 4.22Å; V111-K126 HydrophobicContact CG2-CG 3.91Å
112T97.9Very high96.8Very high0 Ų045.5 Ų45.50%024%0.239CC..EExtended strand (participates in β ladder)trans-116.8120.6-177.4-59.60000109.8V21 P23 H97 V114 V124 L125V21-T112 HydrophobicContact CG1-CG2 4.35Å; P23-T112 HydrophobicContact CB-CG2 3.9Å; P23-T112 HydrophobicContact CG-CG2 3.74Å; H97-T112 PolarHBondContact CD2-OG1 3.11Å; T112-V114 HydrophobicContact CG2-CG2 4.21Å; T112-V114 PolarHBondContact O-N 2.71Å; T112-V124 CarbonylContact O-C 3.58Å; T112-V124 WeakPolarHBondContact O-CA 3.31Å; T112-L125 PolarHBondContact N-O 3.23Å; T112-L125 PolarHBondContact O-N 2.89Å
113V98.3Very high97Very high4 Ų445.3 Ų45.32%0.02424%0.238CC..EExtended strand (participates in β ladder)trans-76.6102.9164.4-175.70000107.1P23 L24 F27 F32 G96 T116 V124P23-V113 CarbonylContact C-O 3.59Å; P23-V113 WeakPolarHBondContact CA-O 3.44Å; L24-V113 PolarHBondContact N-O 3.28Å; F27-V113 HydrophobicContact CD2-CB 4.14Å; F27-V113 HydrophobicContact CD2-CG1 4.03Å; F27-V113 HydrophobicContact CD2-CG2 4.44Å; F27-V113 HydrophobicContact CE2-CB 3.99Å; F27-V113 HydrophobicContact CE2-CG1 3.84Å; F27-V113 HydrophobicContact CE2-CG2 3.86Å; F27-V113 HydrophobicContact CZ-CG2 4.13Å; F32-V113 HydrophobicContact CE1-CG2 4.21Å; F32-V113 HydrophobicContact CE2-CG1 3.97Å; F32-V113 HydrophobicContact CE2-CG2 4.48Å; F32-V113 HydrophobicContact CZ-CG1 4.24Å; F32-V113 HydrophobicContact CZ-CG2 4.03Å; G96-V113 PolarHBondContact O-N 2.87Å; V113-T116 HydrophobicContact CG1-CG2 3.89Å; V113-V124 HydrophobicContact CG2-CG2 4.39Å
114V97.3Very high97.2Very high28 Ų2840.1 Ų40.117%0.1721%0.206CC..EExtended strand (participates in β ladder)trans-78.6-40.7-172.9-175.70000110.8V21 T112 V123 L125 F157V21-V114 HydrophobicContact CG1-CB 4.3Å; V21-V114 HydrophobicContact CG1-CG1 3.85Å; V21-V114 HydrophobicContact CG1-CG2 3.56Å; T112-V114 HydrophobicContact CG2-CG2 4.21Å; T112-V114 PolarHBondContact O-N 2.71Å; V114-V123 HydrophobicContact CB-CG1 4.37Å; V114-V123 PolarHBondContact N-O 3.21Å; V114-L125 HydrophobicContact CG2-CB 3.86Å; V114-F157 HydrophobicContact CB-CZ 4.43Å; V114-F157 HydrophobicContact CG1-CD2 4.43Å; V114-F157 HydrophobicContact CG1-CE2 3.8Å; V114-F157 HydrophobicContact CG1-CZ 4.17Å; V114-F157 HydrophobicContact CG2-CE2 4.34Å; V114-F157 HydrophobicContact CG2-CZ 3.86Å
115D97.7Very high97.6Very high38 Ų3833.3 Ų33.320%0.20318%0.181CC..EExtended strand (participates in β ladder)trans-159.3137.9-173.6-172.213.5000110.6Y121 A122 V123 K153D115-Y121 PolarHBondContact OD1-OH 2.77Å; D115-Y121 PolarHBondContact OD2-OH 2.92Å; D115-A122 CarbonylContact O-C 3.48Å; D115-A122 VanDerWaalsContact O-CA 3.28Å; D115-A122 WeakPolarHBondContact O-CA 3.47Å; D115-V123 HydrophobicContact CB-CB 4.35Å; D115-V123 PolarHBondContact N-O 3.32Å; D115-V123 PolarHBondContact O-N 2.92Å; D115-K153 WeakPolarHBondContact OD2-CE 3.34Å; D115-K153 IonicContact OD2-NZ 2.55Å; D115-K153 PolarHBondContact OD2-NZ 3.23Å
116T98.3Very high97.7Very high8 Ų832.9 Ų32.95%0.04918%0.178CC..EExtended strand (participates in β ladder)trans-164.5146.5174.8-177.70000109.9L24 F32 V113 Y118 Y121L24-T116 HydrophobicContact CD2-CG2 3.41Å; L24-T116 VanDerWaalsContact CD2-CG2 3.41Å; F32-T116 HydrophobicContact CD2-CG2 4.06Å; F32-T116 HydrophobicContact CE2-CG2 4.1Å; V113-T116 HydrophobicContact CG1-CG2 3.89Å; T116-Y118 HydrophobicContact CG2-CD1 3.99Å; T116-Y118 HydrophobicContact CG2-CE1 3.79Å; T116-Y118 HydrophobicContact CG2-CG 4.47Å; T116-Y118 WeakPolarHBondContact OG1-CA 3.46Å; T116-Y118 PolarHBondContact OG1-N 2.84Å; T116-Y121 WeakPolarHBondContact CA-O 3.43Å; T116-Y121 VanDerWaalsContact CB-O 3.31Å; T116-Y121 WeakPolarHBondContact CB-O 3.36Å; T116-Y121 PolarHBondContact OG1-O 2.91Å
117N97.7Very high97.7Very high58 Ų5828.7 Ų28.731%0.3115%0.153SC..  trans-100.810.5164.167.6-3.5000112.5S119 E120 Y121N117-S119 PolarHBondContact O-N 2.9Å; N117-S119 PolarHBondContact O-OG 2.84Å; N117-E120 PolarHBondContact OD1-N 2.96Å; N117-Y121 HydrophobicContact CB-CE1 4.16Å; N117-Y121 PolarHBondContact N-O 2.76Å; N117-Y121 WeakPolarHBondContact OD1-CD1 3.45Å; N117-Y121 PolarHBondContact OD1-N 2.77Å; N117-Y121 VanDerWaalsContact OD1-N 3.12Å
118Y98.4Very high97.4Very high47 Ų4728.6 Ų28.618%0.18415%0.152CC..SBendtrans64.8-35.4-177.6-50.1-80000116L24 F27 N28 K31 F32 W36 T116 R142L24-Y118 HydrophobicContact CD2-CE2 4.48Å; L24-Y118 WeakPolarHBondContact CD2-OH 3.47Å; F27-Y118 HydrophobicContact CD2-CE1 4.24Å; F27-Y118 HydrophobicContact CE2-CE1 4.29Å; N28-Y118 HydrophobicContact CB-CE1 4.49Å; N28-Y118 PolarHBondContact N-OH 2.8Å; N28-Y118 WeakPolarHBondContact O-CE1 3.2Å; K31-Y118 HydrophobicContact CB-CD1 3.65Å; K31-Y118 HydrophobicContact CB-CE1 4.17Å; K31-Y118 HydrophobicContact CB-CG 3.87Å; F32-Y118 HydrophobicContact CB-CD1 4.24Å; F32-Y118 HydrophobicContact CB-CE1 4.43Å; F32-Y118 HydrophobicContact CD2-CD1 4.29Å; W36-Y118 WeakPolarHBondContact CH2-O 3.47Å; T116-Y118 HydrophobicContact CG2-CD1 3.99Å; T116-Y118 HydrophobicContact CG2-CE1 3.79Å; T116-Y118 HydrophobicContact CG2-CG 4.47Å; T116-Y118 WeakPolarHBondContact OG1-CA 3.46Å; T116-Y118 PolarHBondContact OG1-N 2.84Å; Y118-R142 PolarHBondContact O-NE 2.87Å; Y118-R142 PolarHBondContact O-NH2 3.1Å; Y118-R142 VanDerWaalsContact O-NH2 3.11Å
119S97.5Very high97.1Very high83 Ų8329.9 Ų29.958%0.5816%0.156SC*.SBendtrans-95.7-22.2-171.559.10000114.7N117 R142N117-S119 PolarHBondContact O-N 2.9Å; N117-S119 PolarHBondContact O-OG 2.84Å; S119-R142 WeakPolarHBondContact O-CG 3.42Å
120E97.4Very high96.8Very high70 Ų7033.7 Ų33.733%0.32717%0.172SC..SBendtrans-122.1-49.1-178.2-61.5-169.1-160.700112.7N117 S141 R142 K147 I150N117-E120 PolarHBondContact OD1-N 2.96Å; E120-S141 CarbonylContact O-C 3.6Å; E120-S141 VanDerWaalsContact O-CA 3.26Å; E120-S141 WeakPolarHBondContact O-CA 3.48Å; E120-R142 PolarHBondContact O-N 2.82Å; E120-K147 VanDerWaalsContact CD-NZ 3.25Å; E120-K147 IonicContact OE1-NZ 2.98Å; E120-K147 PolarHBondContact OE1-NZ 3.1Å; E120-K147 WeakPolarHBondContact OE2-CE 3.29Å; E120-K147 IonicContact OE2-NZ 2.77Å; E120-K147 PolarHBondContact OE2-NZ 2.84Å; E120-I150 HydrophobicContact CB-CD1 4.45Å
121Y98.6Very high96.8Very high24 Ų2435.5 Ų35.59%0.09418%0.182CC..EExtended strand (participates in β ladder)trans-147.5163.5-171.277.4-78.2000113.7D115 T116 N117 V123 L139 Y140 I150 K153D115-Y121 PolarHBondContact OD1-OH 2.77Å; D115-Y121 PolarHBondContact OD2-OH 2.92Å; T116-Y121 WeakPolarHBondContact CA-O 3.43Å; T116-Y121 VanDerWaalsContact CB-O 3.31Å; T116-Y121 WeakPolarHBondContact CB-O 3.36Å; T116-Y121 PolarHBondContact OG1-O 2.91Å; N117-Y121 HydrophobicContact CB-CE1 4.16Å; N117-Y121 PolarHBondContact N-O 2.76Å; N117-Y121 WeakPolarHBondContact OD1-CD1 3.45Å; N117-Y121 PolarHBondContact OD1-N 2.77Å; N117-Y121 VanDerWaalsContact OD1-N 3.12Å; Y121-V123 HydrophobicContact CD2-CG2 4.28Å; Y121-V123 HydrophobicContact CE2-CG2 4.33Å; Y121-L139 HydrophobicContact CD2-CD1 4.21Å; Y121-Y140 CarbonylContact C-O 3.56Å; Y121-Y140 WeakPolarHBondContact CA-O 3.31Å; Y121-Y140 WeakPolarHBondContact CB-O 3.4Å; Y121-I150 HydrophobicContact CD1-CD1 3.96Å; Y121-I150 HydrophobicContact CD1-CG1 4.29Å; Y121-I150 HydrophobicContact CD1-CG2 4.34Å; Y121-I150 HydrophobicContact CD2-CG2 4.03Å; Y121-I150 HydrophobicContact CG-CD1 4.3Å; Y121-I150 HydrophobicContact CG-CG2 3.74Å; Y121-K153 HydrophobicContact CE2-CD 4.46Å; Y121-K153 PolarHBondContact OH-NZ 3.26Å
122A98.7Very high96.7Very high0 Ų040.7 Ų40.70%020%0.201CC..EExtended strand (participates in β ladder)trans-145.4137.8166.800000111.5F32 W36 D115 L139 Y140F32-A122 HydrophobicContact CE2-CB 3.48Å; F32-A122 VanDerWaalsContact CE2-CB 3.48Å; F32-A122 HydrophobicContact CZ-CB 3.87Å; W36-A122 HydrophobicContact CH2-CB 4.07Å; W36-A122 HydrophobicContact CZ2-CB 4.46Å; W36-A122 HydrophobicContact CZ3-CB 4.22Å; D115-A122 CarbonylContact O-C 3.48Å; D115-A122 VanDerWaalsContact O-CA 3.28Å; D115-A122 WeakPolarHBondContact O-CA 3.47Å; A122-L139 WeakPolarHBondContact O-CA 3.39Å; A122-Y140 PolarHBondContact N-O 3.35Å; A122-Y140 PolarHBondContact O-N 2.81Å
123V98.6Very high96.6Very high4 Ų443.4 Ų43.42%0.02421%0.214CC..EExtended strand (participates in β ladder)trans-103.6123169.7-1790000108V114 D115 Y121 L139 F154 F157V114-V123 HydrophobicContact CB-CG1 4.37Å; V114-V123 PolarHBondContact N-O 3.21Å; D115-V123 HydrophobicContact CB-CB 4.35Å; D115-V123 PolarHBondContact N-O 3.32Å; D115-V123 PolarHBondContact O-N 2.92Å; Y121-V123 HydrophobicContact CD2-CG2 4.28Å; Y121-V123 HydrophobicContact CE2-CG2 4.33Å; V123-L139 HydrophobicContact CG2-CD1 4.12Å; V123-F154 HydrophobicContact CG1-CD2 4.42Å; V123-F157 HydrophobicContact CG1-CD1 3.45Å; V123-F157 VanDerWaalsContact CG1-CD1 3.45Å; V123-F157 HydrophobicContact CG1-CE1 3.61Å; V123-F157 HydrophobicContact CG1-CG 4.05Å; V123-F157 HydrophobicContact CG1-CZ 4.32Å
124V98.5Very high96.5Very high10 Ų1046.3 Ų46.36%0.06123%0.225CC..EExtended strand (participates in β ladder)trans-123.8133.7-177178.60000109.1F32 V111 T112 V113 A137 A138 Y140F32-V124 HydrophobicContact CZ-CG2 4.45Å; V111-V124 HydrophobicContact CG1-CG1 3.45Å; V111-V124 VanDerWaalsContact CG1-CG1 3.45Å; T112-V124 CarbonylContact O-C 3.58Å; T112-V124 WeakPolarHBondContact O-CA 3.31Å; V113-V124 HydrophobicContact CG2-CG2 4.39Å; V124-A137 CarbonylContact O-C 3.23Å; V124-A137 WeakPolarHBondContact O-CA 3.49Å; V124-A138 PolarHBondContact N-O 2.81Å; V124-A138 PolarHBondContact O-N 3.16Å; V124-Y140 HydrophobicContact CB-CD2 4.3Å; V124-Y140 HydrophobicContact CB-CE2 4.03Å; V124-Y140 HydrophobicContact CG2-CD2 3.83Å; V124-Y140 HydrophobicContact CG2-CE2 3.93Å
125L98.3Very high96.5Very high0 Ų045 Ų450%022%0.216CC..EExtended strand (participates in β ladder)trans-109.4135.7172-17369000108.9V21 V111 T112 V114 E128 T135 Q136 A137 F157 F163V21-L125 HydrophobicContact CB-CD2 3.94Å; V21-L125 HydrophobicContact CG1-CD2 4.13Å; V21-L125 HydrophobicContact CG2-CD2 3.72Å; V111-L125 CarbonylContact C-O 3.48Å; V111-L125 WeakPolarHBondContact CA-O 3.35Å; T112-L125 PolarHBondContact N-O 3.23Å; T112-L125 PolarHBondContact O-N 2.89Å; V114-L125 HydrophobicContact CG2-CB 3.86Å; L125-E128 HydrophobicContact CD2-CB 4.37Å; L125-T135 HydrophobicContact CD1-CG2 3.92Å; L125-Q136 CarbonylContact C-O 3.49Å; L125-Q136 WeakPolarHBondContact CA-O 3.33Å; L125-A137 HydrophobicContact CD1-CB 4.08Å; L125-F157 HydrophobicContact CB-CZ 4.36Å; L125-F157 HydrophobicContact CD1-CE1 4.48Å; L125-F157 HydrophobicContact CD1-CZ 4.43Å; L125-F163 HydrophobicContact CD1-CE2 4.47Å
126K97.1Very high96.5Very high21 Ų2144.3 Ų44.39%0.09121%0.212CC..EExtended strand (participates in β ladder)trans-111.6134.6168.4-54.3-168171.2-170.60108.3Y89 Y100 D110 V111 T135 Q136Y89-K126 PolarHBondContact OH-NZ 2.85Å; Y89-K126 VanDerWaalsContact OH-NZ 3.1Å; Y100-K126 HydrophobicContact CE1-CD 4.28Å; D110-K126 WeakPolarHBondContact O-CA 3.3Å; V111-K126 HydrophobicContact CG1-CG 4.3Å; V111-K126 HydrophobicContact CG2-CB 4.4Å; V111-K126 HydrophobicContact CG2-CD 4.22Å; V111-K126 HydrophobicContact CG2-CG 3.91Å; K126-T135 WeakPolarHBondContact O-CA 3.44Å; K126-Q136 HydrophobicContact CB-CB 4.3Å; K126-Q136 PolarHBondContact N-O 2.67Å; K126-Q136 PolarHBondContact O-N 2.7Å
127Y96Very high96.5Very high43 Ų4344 Ų4417%0.16921%0.21CC..  trans62.681-178.9-155.8-99.4000112.1M107 K109 D110 N129 N131 Y134 T135M107-Y127 HydrophobicContact CE-CE2 3.72Å; M107-Y127 HydrophobicContact SD-CE2 4.46Å; K109-Y127 HydrophobicContact CB-CD2 4.3Å; K109-Y127 HydrophobicContact CD-CD2 4.18Å; K109-Y127 HydrophobicContact CG-CD2 3.97Å; D110-Y127 PolarHBondContact O-N 3.07Å; D110-Y127 WeakPolarHBondContact OD1-CA 3.35Å; D110-Y127 VanDerWaalsContact OD2-CA 3.3Å; D110-Y127 WeakPolarHBondContact OD2-CA 3.44Å; D110-Y127 PolarHBondContact OD2-N 3.07Å; Y127-N129 VanDerWaalsContact C-N 3.31Å; Y127-N129 WeakPolarHBondContact CD1-O 2.98Å; Y127-N129 HydrophobicContact CE1-CB 4.36Å; Y127-N129 WeakPolarHBondContact CE1-O 3.03Å; Y127-N129 PolarHBondContact O-N 3.42Å; Y127-N131 HydrophobicContact CD1-CB 3.96Å; Y127-N131 HydrophobicContact CE1-CB 3.53Å; Y127-Y134 VanDerWaalsContact CD1-CB 3.48Å; Y127-Y134 HydrophobicContact CD1-CD2 4.26Å; Y127-Y134 HydrophobicContact CD1-CG 4.4Å; Y127-Y134 AromaticContact CE1-CD2 3.69Å; Y127-Y134 HydrophobicContact CE1-CD2 3.69Å; Y127-Y134 HydrophobicContact CE1-CG 4.28Å; Y127-Y134 HydrophobicContact CE2-CD2 4.27Å; Y127-Y134 AromaticContact CZ-CD2 3.69Å; Y127-T135 VanDerWaalsContact O-CG2 3.31Å; Y127-T135 WeakPolarHBondContact O-CG2 3.37Å; Y127-T135 PolarHBondContact O-OG1 2.73Å
128E90.9Very high96.5Very high49 Ų4941.5 Ų41.523%0.22920%0.198CC..SBendtrans-62.7-35.2-173.465.4176.2-170.800113.6D110 L125 F130 R161D110-E128 PolarHBondContact OD1-N 3.18Å; D110-E128 WeakPolarHBondContact OD2-CB 3.33Å; D110-E128 PolarHBondContact OD2-N 2.99Å; L125-E128 HydrophobicContact CD2-CB 4.37Å; E128-F130 PolarHBondContact O-N 2.9Å; E128-R161 PolarHBondContact O-NH2 3.3Å
129N91.1Very high96.5Very high111 Ų11139.3 Ų39.359%0.59419%0.189SC*.SBendtrans-72.893.1174.3-70.7-34000108.2Y127 N131Y127-N129 VanDerWaalsContact C-N 3.31Å; Y127-N129 WeakPolarHBondContact CD1-O 2.98Å; Y127-N129 HydrophobicContact CE1-CB 4.36Å; Y127-N129 WeakPolarHBondContact CE1-O 3.03Å; Y127-N129 PolarHBondContact O-N 3.42Å; N129-N131 PolarHBondContact O-N 2.94Å; N129-N131 VanDerWaalsContact O-N 3.07Å
130F91.1Very high96.6Very high81 Ų8136.3 Ų36.336%0.35517%0.165SC..  trans-51.6120.6-167.1-171.5-87.3000111.8E128 T135 R161 F163E128-F130 PolarHBondContact O-N 2.9Å; F130-T135 WeakPolarHBondContact CA-OG1 3.42Å; F130-T135 HydrophobicContact CD2-CG2 3.7Å; F130-T135 HydrophobicContact CE2-CG2 4.13Å; F130-R161 WeakPolarHBondContact CD2-O 3.21Å; F130-R161 WeakPolarHBondContact CE2-O 3.4Å; F130-F163 HydrophobicContact CE2-CD1 4.24Å; F130-F163 HydrophobicContact CE2-CD2 4.24Å; F130-F163 HydrophobicContact CE2-CE1 4.12Å; F130-F163 HydrophobicContact CE2-CE2 4.13Å; F130-F163 HydrophobicContact CE2-CG 4.31Å; F130-F163 HydrophobicContact CE2-CZ 4.09Å
131N95.3Very high96.6Very high57 Ų5733.1 Ų33.131%0.30515%0.151SC..  trans-140.8127.5174.7177.2-59000107.7Y127 N129 E133 Y134 T135Y127-N131 HydrophobicContact CD1-CB 3.96Å; Y127-N131 HydrophobicContact CE1-CB 3.53Å; N129-N131 PolarHBondContact O-N 2.94Å; N129-N131 VanDerWaalsContact O-N 3.07Å; N131-E133 PolarHBondContact O-N 2.87Å; N131-E133 VanDerWaalsContact O-N 3.17Å; N131-E133 WeakPolarHBondContact OD1-CA 3.47Å; N131-E133 VanDerWaalsContact OD1-CB 3.29Å; N131-E133 WeakPolarHBondContact OD1-CB 3.24Å; N131-E133 PolarHBondContact OD1-N 2.88Å; N131-Y134 HydrophobicContact CB-CD2 3.99Å; N131-Y134 HydrophobicContact CB-CG 4.44Å; N131-Y134 PolarHBondContact O-N 2.9Å; N131-Y134 PolarHBondContact OD1-N 3.14Å; N131-T135 PolarHBondContact N-OG1 3.03Å; N131-T135 WeakPolarHBondContact O-CB 3.44Å; N131-T135 PolarHBondContact O-N 2.9Å; N131-T135 PolarHBondContact O-OG1 3.2Å
132R95.7Very high96.6Very high119 Ų11935.3 Ų35.345%0.44916%0.159SC..THydrogen-bonded Turntrans-55.2-36.8-175.6-175.3174.6179.9-110.1-6.5113.3D44 S45D44-R132 CarbonylContact C-O 3.59Å; D44-R132 VanDerWaalsContact C-O 3.23Å; D44-R132 HydrophobicContact CB-CG 4.18Å; D44-R132 VanDerWaalsContact O-CG 3.29Å; D44-R132 WeakPolarHBondContact O-CG 3.28Å; D44-R132 PolarHBondContact O-NE 2.8Å; D44-R132 IonicContact OD2-CZ 3.32Å; D44-R132 IonicContact OD2-NE 3.61Å; D44-R132 PolarHBondContact OD2-NE 2.92Å; D44-R132 IonicContact OD2-NH2 2.84Å; D44-R132 PolarHBondContact OD2-NH2 3.42Å; S45-R132 VanDerWaalsContact CA-O 3.31Å; S45-R132 WeakPolarHBondContact CA-O 3.45Å; S45-R132 PolarHBondContact N-O 2.84Å
133E95.9Very high96.4Very high57 Ų5738 Ų3827%0.26618%0.177SC..THydrogen-bonded Turntrans-74.4-32.3179.2-172.953.7-134.400112.3Y43 S45 P46 N131Y43-E133 VanDerWaalsContact CE2-O 3.28Å; Y43-E133 WeakPolarHBondContact CE2-O 3.48Å; Y43-E133 PolarHBondContact OH-O 3.48Å; S45-E133 WeakPolarHBondContact CB-O 3.43Å; S45-E133 PolarHBondContact OG-OE1 3.15Å; S45-E133 PolarHBondContact OG-OE2 2.84Å; S45-E133 VanDerWaalsContact OG-OE2 3.11Å; P46-E133 VanDerWaalsContact CD-OE2 3.25Å; P46-E133 WeakPolarHBondContact CD-OE2 3.31Å; N131-E133 PolarHBondContact O-N 2.87Å; N131-E133 VanDerWaalsContact O-N 3.17Å; N131-E133 WeakPolarHBondContact OD1-CA 3.47Å; N131-E133 VanDerWaalsContact OD1-CB 3.29Å; N131-E133 WeakPolarHBondContact OD1-CB 3.24Å; N131-E133 PolarHBondContact OD1-N 2.88Å
134Y95.9Very high96.1Very high65 Ų6540.2 Ų40.226%0.25519%0.192SC..THydrogen-bonded Turntrans-110.1-35-163.2-60.5-27.8000114.9H105 M107 K109 Y127 N131H105-Y134 HydrophobicContact CB-CD1 4.44Å; H105-Y134 HydrophobicContact CB-CE1 4.21Å; H105-Y134 AromaticContact CD2-CD1 3.76Å; H105-Y134 AromaticContact CD2-CE1 3.86Å; M107-Y134 HydrophobicContact SD-CD2 4.16Å; M107-Y134 HydrophobicContact SD-CE1 4.4Å; M107-Y134 HydrophobicContact SD-CE2 4.02Å; M107-Y134 HydrophobicContact SD-CG 4.44Å; K109-Y134 VanDerWaalsContact NZ-CD1 3.29Å; K109-Y134 PolarHBondContact NZ-O 3.13Å; Y127-Y134 VanDerWaalsContact CD1-CB 3.48Å; Y127-Y134 HydrophobicContact CD1-CD2 4.26Å; Y127-Y134 HydrophobicContact CD1-CG 4.4Å; Y127-Y134 AromaticContact CE1-CD2 3.69Å; Y127-Y134 HydrophobicContact CE1-CD2 3.69Å; Y127-Y134 HydrophobicContact CE1-CG 4.28Å; Y127-Y134 HydrophobicContact CE2-CD2 4.27Å; Y127-Y134 AromaticContact CZ-CD2 3.69Å; N131-Y134 HydrophobicContact CB-CD2 3.99Å; N131-Y134 HydrophobicContact CB-CG 4.44Å; N131-Y134 PolarHBondContact O-N 2.9Å; N131-Y134 PolarHBondContact OD1-N 3.14Å
135T97.1Very high95.8Very high0 Ų049.6 Ų49.60%023%0.227CC..  trans-76.2130.5-170.3-59.70000111.3Y43 L125 K126 Y127 F130 N131 F163Y43-T135 VanDerWaalsContact CD2-O 3.24Å; Y43-T135 WeakPolarHBondContact CD2-O 3.36Å; L125-T135 HydrophobicContact CD1-CG2 3.92Å; K126-T135 WeakPolarHBondContact O-CA 3.44Å; Y127-T135 VanDerWaalsContact O-CG2 3.31Å; Y127-T135 WeakPolarHBondContact O-CG2 3.37Å; Y127-T135 PolarHBondContact O-OG1 2.73Å; F130-T135 WeakPolarHBondContact CA-OG1 3.42Å; F130-T135 HydrophobicContact CD2-CG2 3.7Å; F130-T135 HydrophobicContact CE2-CG2 4.13Å; N131-T135 PolarHBondContact N-OG1 3.03Å; N131-T135 WeakPolarHBondContact O-CB 3.44Å; N131-T135 PolarHBondContact O-N 2.9Å; N131-T135 PolarHBondContact O-OG1 3.2Å; T135-F163 HydrophobicContact CG2-CE1 4.49Å; T135-F163 HydrophobicContact CG2-CE2 4.15Å; T135-F163 HydrophobicContact CG2-CZ 3.62Å; T135-F163 WeakPolarHBondContact O-CE1 3.33Å
136Q97.8Very high95.6Very high24 Ų2451.3 Ų51.311%0.11224%0.237CC..EExtended strand (participates in β ladder)trans-135.4132.4179.1-75.6166.675.700109.3A42 Y43 L125 K126A42-Q136 WeakPolarHBondContact O-CA 3.47Å; Y43-Q136 HydrophobicContact CD1-CG 3.86Å; Y43-Q136 HydrophobicContact CD2-CB 4.49Å; Y43-Q136 HydrophobicContact CD2-CG 3.26Å; Y43-Q136 HydrophobicContact CE1-CG 4.2Å; Y43-Q136 HydrophobicContact CE2-CG 3.65Å; Y43-Q136 HydrophobicContact CG-CG 3.39Å; L125-Q136 CarbonylContact C-O 3.49Å; L125-Q136 WeakPolarHBondContact CA-O 3.33Å; K126-Q136 HydrophobicContact CB-CB 4.3Å; K126-Q136 PolarHBondContact N-O 2.67Å; K126-Q136 PolarHBondContact O-N 2.7Å
137A98.4Very high95.5Very high0 Ų055.7 Ų55.70%026%0.256CS..EExtended strand (participates in β ladder)trans-108.3138.3164.700000109.6L41 A42 V124 L125 F154 F157 F163L41-A137 CarbonylContact C-O 3.53Å; L41-A137 WeakPolarHBondContact CA-O 3.48Å; A42-A137 HydrophobicContact CB-CB 4.14Å; A42-A137 PolarHBondContact N-O 3.48Å; A42-A137 PolarHBondContact O-N 3.16Å; V124-A137 CarbonylContact O-C 3.23Å; V124-A137 WeakPolarHBondContact O-CA 3.49Å; L125-A137 HydrophobicContact CD1-CB 4.08Å; A137-F154 HydrophobicContact CB-CE2 3.99Å; A137-F157 HydrophobicContact CB-CD1 4.33Å; A137-F157 HydrophobicContact CB-CE1 3.87Å; A137-F163 HydrophobicContact CB-CE2 3.87Å; A137-F163 HydrophobicContact CB-CZ 4.4Å
138A98.6Very high95.6Very high7 Ų758.5 Ų58.56%0.05828%0.277CS..EExtended strand (participates in β ladder)trans-129.4140.4178.400000110.4R38 G40 V124 Y140R38-A138 HydrophobicContact CG-CB 4.29Å; G40-A138 WeakPolarHBondContact O-CA 3.25Å; V124-A138 PolarHBondContact N-O 2.81Å; V124-A138 PolarHBondContact O-N 3.16Å; A138-Y140 HydrophobicContact CB-CD2 4.26Å; A138-Y140 HydrophobicContact CB-CE2 3.6Å
139L98.8Very high95.9Very high0 Ų063.9 Ų63.90%030%0.303CS..EExtended strand (participates in β ladder)trans-102.1121166.2175.466000108.6R38 V39 G40 Y121 A122 V123 T146 I150 L151 F154R38-L139 CarbonylContact C-O 3.57Å; R38-L139 WeakPolarHBondContact CA-O 3.35Å; V39-L139 HydrophobicContact CG2-CB 4.43Å; V39-L139 HydrophobicContact CG2-CD2 3.78Å; V39-L139 HydrophobicContact CG2-CG 3.76Å; V39-L139 PolarHBondContact N-O 2.79Å; G40-L139 PolarHBondContact N-O 3.38Å; G40-L139 PolarHBondContact O-N 2.78Å; Y121-L139 HydrophobicContact CD2-CD1 4.21Å; A122-L139 WeakPolarHBondContact O-CA 3.39Å; V123-L139 HydrophobicContact CG2-CD1 4.12Å; L139-T146 HydrophobicContact CD2-CG2 4.42Å; L139-I150 HydrophobicContact CD1-CG2 3.76Å; L139-I150 HydrophobicContact CD2-CG2 4.05Å; L139-I150 HydrophobicContact CG-CG2 4.5Å; L139-L151 HydrophobicContact CD2-CD2 3.77Å; L139-F154 HydrophobicContact CB-CB 4.01Å; L139-F154 HydrophobicContact CB-CD1 3.97Å; L139-F154 HydrophobicContact CB-CD2 3.69Å; L139-F154 HydrophobicContact CB-CE1 4.37Å; L139-F154 HydrophobicContact CB-CE2 4.11Å; L139-F154 HydrophobicContact CB-CG 3.61Å; L139-F154 HydrophobicContact CB-CZ 4.43Å; L139-F154 HydrophobicContact CD1-CB 4.3Å; L139-F154 HydrophobicContact CD2-CB 3.83Å; L139-F154 HydrophobicContact CD2-CD1 4.4Å; L139-F154 HydrophobicContact CD2-CG 4.18Å; L139-F154 HydrophobicContact CG-CB 4.27Å; L139-F154 HydrophobicContact CG-CG 4.38Å
140Y98.7Very high96.2Very high20 Ų2059.3 Ų59.38%0.07828%0.278CS..EExtended strand (participates in β ladder)trans-102.4146.2170.1-64.8-82.1000110.5W36 Y37 R38 M74 Y121 A122 V124 A138W36-Y140 HydrophobicContact CB-CD1 4.05Å; W36-Y140 HydrophobicContact CB-CG 4.46Å; Y37-Y140 CarbonylContact O-C 3.49Å; Y37-Y140 WeakPolarHBondContact O-CA 3.41Å; R38-Y140 HydrophobicContact CB-CD1 3.98Å; R38-Y140 HydrophobicContact CB-CE1 3.65Å; R38-Y140 HydrophobicContact CG-CE1 4.05Å; M74-Y140 HydrophobicContact CE-CE1 3.76Å; Y121-Y140 CarbonylContact C-O 3.56Å; Y121-Y140 WeakPolarHBondContact CA-O 3.31Å; Y121-Y140 WeakPolarHBondContact CB-O 3.4Å; A122-Y140 PolarHBondContact N-O 3.35Å; A122-Y140 PolarHBondContact O-N 2.81Å; V124-Y140 HydrophobicContact CB-CD2 4.3Å; V124-Y140 HydrophobicContact CB-CE2 4.03Å; V124-Y140 HydrophobicContact CG2-CD2 3.83Å; V124-Y140 HydrophobicContact CG2-CE2 3.93Å; A138-Y140 HydrophobicContact CB-CD2 4.26Å; A138-Y140 HydrophobicContact CB-CE2 3.6Å
141S98.3Very high96.6Very high4 Ų457.1 Ų57.13%0.02827%0.27CS..EExtended strand (participates in β ladder)trans-134147.7176.71710000109.9Y37 E120 S143Y37-S141 PolarHBondContact N-O 2.84Å; Y37-S141 PolarHBondContact O-N 3.46Å; E120-S141 CarbonylContact O-C 3.6Å; E120-S141 VanDerWaalsContact O-CA 3.26Å; E120-S141 WeakPolarHBondContact O-CA 3.48Å; S141-S143 WeakPolarHBondContact CB-O 3.24Å; S141-S143 PolarHBondContact O-N 2.84Å; S141-S143 PolarHBondContact OG-N 2.78Å; S141-S143 PolarHBondContact OG-O 3.17Å
142R97.3Very high96.7Very high70 Ų7059.3 Ų59.326%0.26428%0.278SS..SBendtrans-69.9-13.8173.4-68.5-58.2-167.5169.43.2113K31 A33 K35 W36 Y118 S119 E120K31-R142 PolarHBondContact O-NH2 3.49Å; A33-R142 PolarHBondContact O-NH1 3.37Å; A33-R142 PolarHBondContact O-NH2 3Å; K35-R142 WeakPolarHBondContact O-CD 3.29Å; K35-R142 PolarHBondContact O-NH1 2.87Å; W36-R142 HydrophobicContact CE3-CG 4.23Å; W36-R142 HydrophobicContact CH2-CG 4.09Å; W36-R142 HydrophobicContact CZ3-CG 3.82Å; Y118-R142 PolarHBondContact O-NE 2.87Å; Y118-R142 PolarHBondContact O-NH2 3.1Å; Y118-R142 VanDerWaalsContact O-NH2 3.11Å; S119-R142 WeakPolarHBondContact O-CG 3.42Å; E120-R142 PolarHBondContact O-N 2.82Å
143S94.7Very high96.8Very high55 Ų5558 Ų5839%0.38528%0.276SS..SBendtrans-125.4150.5175.8170.70000111.1S141 R145S141-S143 WeakPolarHBondContact CB-O 3.24Å; S141-S143 PolarHBondContact O-N 2.84Å; S141-S143 PolarHBondContact OG-N 2.78Å; S141-S143 PolarHBondContact OG-O 3.17Å; S143-R145 WeakPolarHBondContact CB-O 3.02Å; S143-R145 PolarHBondContact O-N 2.84Å; S143-R145 VanDerWaalsContact O-N 3.11Å; S143-R145 PolarHBondContact OG-N 3.49Å; S143-R145 PolarHBondContact OG-O 2.7Å
144P92.4Very high96.9Very high52 Ų5255.3 Ų55.334%0.33826%0.263SS..SBendtrans-63.5-12.8173.627.8-37000113.3Y37 I57Y37-P144 HydrophobicContact CD1-CB 4.07Å; Y37-P144 HydrophobicContact CE1-CB 4.3Å; Y37-P144 HydrophobicContact CG-CB 4.34Å; I57-P144 WeakPolarHBondContact CD1-O 3.39Å
145R91.9Very high97.1Very high207 Ų20755.3 Ų55.378%0.78126%0.264SS*.SBendtrans-115.8140.3170.2-59.5-176.5-171.1-162.92.5109.1S143S143-R145 WeakPolarHBondContact CB-O 3.02Å; S143-R145 PolarHBondContact O-N 2.84Å; S143-R145 VanDerWaalsContact O-N 3.11Å; S143-R145 PolarHBondContact OG-N 3.49Å; S143-R145 PolarHBondContact OG-O 2.7Å
146T93.9Very high97.1Very high35 Ų3558.1 Ų58.122%0.21529%0.287CS..  trans-133161.2179.4-168.70000110.9V39 L139 L151V39-T146 HydrophobicContact CB-CG2 4.45Å; V39-T146 HydrophobicContact CG2-CG2 3.8Å; L139-T146 HydrophobicContact CD2-CG2 4.42Å; T146-L151 HydrophobicContact CG2-CD1 4.14Å; T146-L151 HydrophobicContact CG2-CD2 3.66Å; T146-L151 HydrophobicContact CG2-CG 3.64Å
147K96.5Very high97.1Very high113 Ų11358.5 Ų58.549%0.49129%0.289SS..  trans-67.6144-178.2-63170.6-176.2160.50110.2E120 Q149 I150 L151E120-K147 VanDerWaalsContact CD-NZ 3.25Å; E120-K147 IonicContact OE1-NZ 2.98Å; E120-K147 PolarHBondContact OE1-NZ 3.1Å; E120-K147 WeakPolarHBondContact OE2-CE 3.29Å; E120-K147 IonicContact OE2-NZ 2.77Å; E120-K147 PolarHBondContact OE2-NZ 2.84Å; K147-Q149 PolarHBondContact O-N 3.1Å; K147-I150 HydrophobicContact CB-CD1 4.13Å; K147-I150 HydrophobicContact CB-CG1 4.27Å; K147-I150 HydrophobicContact CD-CD1 4.33Å; K147-I150 HydrophobicContact CG-CD1 4.49Å; K147-I150 WeakPolarHBondContact O-CB 3.43Å; K147-I150 PolarHBondContact O-N 2.89Å; K147-L151 PolarHBondContact O-N 2.85Å
148V97.1Very high97.1Very high102 Ų10258.5 Ų58.562%0.61829%0.289SS*.Hα-helixtrans-55.8-39.2178.4175.70000111.8I150 L151 Q152V148-I150 VanDerWaalsContact C-N 3.3Å; V148-I150 PolarHBondContact O-N 2.84Å; V148-L151 WeakPolarHBondContact O-CB 3.47Å; V148-L151 PolarHBondContact O-N 3.23Å; V148-L151 VanDerWaalsContact O-N 3.16Å; V148-Q152 HydrophobicContact CG1-CG 4.23Å; V148-Q152 WeakPolarHBondContact O-CG 3.46Å; V148-Q152 PolarHBondContact O-N 3.46Å
149Q97.7Very high97Very high163 Ų16361.7 Ų61.776%0.76230%0.304SS*.Hα-helixtrans-59.9-38.2178.3-66.2174-6.500112.6K147 Q152 K153K147-Q149 PolarHBondContact O-N 3.1Å; Q149-Q152 PolarHBondContact O-N 2.81Å; Q149-K153 WeakPolarHBondContact O-CB 3.28Å; Q149-K153 PolarHBondContact O-N 3.06Å
150I98.1Very high96.9Very high15 Ų1565.4 Ų65.48%0.07733%0.33CS..Hα-helixtrans-69.1-40.6177.2-62.8172.2000110.3E120 Y121 L139 K147 V148 Q152 K153 F154E120-I150 HydrophobicContact CB-CD1 4.45Å; Y121-I150 HydrophobicContact CD1-CD1 3.96Å; Y121-I150 HydrophobicContact CD1-CG1 4.29Å; Y121-I150 HydrophobicContact CD1-CG2 4.34Å; Y121-I150 HydrophobicContact CD2-CG2 4.03Å; Y121-I150 HydrophobicContact CG-CD1 4.3Å; Y121-I150 HydrophobicContact CG-CG2 3.74Å; L139-I150 HydrophobicContact CD1-CG2 3.76Å; L139-I150 HydrophobicContact CD2-CG2 4.05Å; L139-I150 HydrophobicContact CG-CG2 4.5Å; K147-I150 HydrophobicContact CB-CD1 4.13Å; K147-I150 HydrophobicContact CB-CG1 4.27Å; K147-I150 HydrophobicContact CD-CD1 4.33Å; K147-I150 HydrophobicContact CG-CD1 4.49Å; K147-I150 WeakPolarHBondContact O-CB 3.43Å; K147-I150 PolarHBondContact O-N 2.89Å; V148-I150 VanDerWaalsContact C-N 3.3Å; V148-I150 PolarHBondContact O-N 2.84Å; I150-Q152 PolarHBondContact O-N 3.19Å; I150-K153 WeakPolarHBondContact O-CB 3.42Å; I150-K153 PolarHBondContact O-N 2.93Å; I150-F154 PolarHBondContact O-N 3.45Å
151L98.1Very high96.6Very high35 Ų3565.2 Ų65.218%0.18333%0.33CS..Hα-helixtrans-61.7-43.5174.2-68.1168.1000111.8L139 T146 K147 V148 K153 F154 K155 T170L139-L151 HydrophobicContact CD2-CD2 3.77Å; T146-L151 HydrophobicContact CG2-CD1 4.14Å; T146-L151 HydrophobicContact CG2-CD2 3.66Å; T146-L151 HydrophobicContact CG2-CG 3.64Å; K147-L151 PolarHBondContact O-N 2.85Å; V148-L151 WeakPolarHBondContact O-CB 3.47Å; V148-L151 PolarHBondContact O-N 3.23Å; V148-L151 VanDerWaalsContact O-N 3.16Å; L151-K153 VanDerWaalsContact C-N 3.35Å; L151-F154 PolarHBondContact O-N 3.36Å; L151-K155 WeakPolarHBondContact O-CG 3.5Å; L151-K155 PolarHBondContact O-N 3.24Å; L151-T170 HydrophobicContact CD2-CG2 3.91Å
152Q98.1Very high96.4Very high103 Ų10367.2 Ų67.248%0.48135%0.35SS..Hα-helixtrans-65.8-39.7178.1-65.4-57.3-14.700111.7V148 Q149 I150 F154 K155 A156V148-Q152 HydrophobicContact CG1-CG 4.23Å; V148-Q152 WeakPolarHBondContact O-CG 3.46Å; V148-Q152 PolarHBondContact O-N 3.46Å; Q149-Q152 PolarHBondContact O-N 2.81Å; I150-Q152 PolarHBondContact O-N 3.19Å; Q152-F154 VanDerWaalsContact C-N 3.34Å; Q152-F154 PolarHBondContact O-N 3.16Å; Q152-K155 PolarHBondContact O-N 2.93Å; Q152-A156 WeakPolarHBondContact O-CB 3.43Å; Q152-A156 PolarHBondContact O-N 2.72Å
153K97.8Very high96.4Very high92 Ų9264.1 Ų64.140%0.434%0.339SS..Hα-helixtrans-57.5-46.5172.8-176.8174.4-177.61760111.9D115 Y121 Q149 I150 L151 A156 F157D115-K153 WeakPolarHBondContact OD2-CE 3.34Å; D115-K153 IonicContact OD2-NZ 2.55Å; D115-K153 PolarHBondContact OD2-NZ 3.23Å; Y121-K153 HydrophobicContact CE2-CD 4.46Å; Y121-K153 PolarHBondContact OH-NZ 3.26Å; Q149-K153 WeakPolarHBondContact O-CB 3.28Å; Q149-K153 PolarHBondContact O-N 3.06Å; I150-K153 WeakPolarHBondContact O-CB 3.42Å; I150-K153 PolarHBondContact O-N 2.93Å; L151-K153 VanDerWaalsContact C-N 3.35Å; K153-A156 PolarHBondContact O-N 3.29Å; K153-F157 WeakPolarHBondContact O-CB 3.43Å; K153-F157 PolarHBondContact O-N 2.68Å
154F98.6Very high96.6Very high0 Ų064.4 Ų64.40%034%0.34CS..Hα-helixtrans-62.1-44.8175.2169.2-112.5000112.7A42 V123 A137 L139 I150 L151 Q152 A156 F157 A158 I168A42-F154 HydrophobicContact CB-CZ 4.15Å; V123-F154 HydrophobicContact CG1-CD2 4.42Å; A137-F154 HydrophobicContact CB-CE2 3.99Å; L139-F154 HydrophobicContact CB-CB 4.01Å; L139-F154 HydrophobicContact CB-CD1 3.97Å; L139-F154 HydrophobicContact CB-CD2 3.69Å; L139-F154 HydrophobicContact CB-CE1 4.37Å; L139-F154 HydrophobicContact CB-CE2 4.11Å; L139-F154 HydrophobicContact CB-CG 3.61Å; L139-F154 HydrophobicContact CB-CZ 4.43Å; L139-F154 HydrophobicContact CD1-CB 4.3Å; L139-F154 HydrophobicContact CD2-CB 3.83Å; L139-F154 HydrophobicContact CD2-CD1 4.4Å; L139-F154 HydrophobicContact CD2-CG 4.18Å; L139-F154 HydrophobicContact CG-CB 4.27Å; L139-F154 HydrophobicContact CG-CG 4.38Å; I150-F154 PolarHBondContact O-N 3.45Å; L151-F154 PolarHBondContact O-N 3.36Å; Q152-F154 VanDerWaalsContact C-N 3.34Å; Q152-F154 PolarHBondContact O-N 3.16Å; F154-A156 PolarHBondContact O-N 3.11Å; F154-F157 PolarHBondContact O-N 3.12Å; F154-A158 PolarHBondContact O-N 3.45Å; F154-I168 HydrophobicContact CD1-CG2 4.38Å; F154-I168 HydrophobicContact CE1-CG2 3.86Å
155K98.5Very high96.8Very high65 Ų6571.8 Ų71.828%0.28336%0.361SS..Hα-helixtrans-60.8-45177.7-72.8174.8178.6-176.10111.5L151 Q152 F157 A158 L159 I168L151-K155 WeakPolarHBondContact O-CG 3.5Å; L151-K155 PolarHBondContact O-N 3.24Å; Q152-K155 PolarHBondContact O-N 2.93Å; K155-F157 VanDerWaalsContact C-N 3.34Å; K155-F157 PolarHBondContact O-N 3.06Å; K155-A158 PolarHBondContact O-N 2.9Å; K155-L159 WeakPolarHBondContact O-CB 3.47Å; K155-L159 VanDerWaalsContact O-CG 3.26Å; K155-L159 WeakPolarHBondContact O-CG 3.5Å; K155-L159 PolarHBondContact O-N 3.03Å; K155-I168 HydrophobicContact CG-CG2 3.9Å
156A98.1Very high97Very high58 Ų5865.9 Ų65.948%0.47936%0.356SS..Hα-helixtrans-61.1-43.2176.200000111.8Q152 K153 F154 L159 S160Q152-A156 WeakPolarHBondContact O-CB 3.43Å; Q152-A156 PolarHBondContact O-N 2.72Å; K153-A156 PolarHBondContact O-N 3.29Å; F154-A156 PolarHBondContact O-N 3.11Å; A156-L159 PolarHBondContact O-N 2.7Å; A156-S160 PolarHBondContact O-N 3.17Å
157F97.6Very high97.2Very high33 Ų3364.2 Ų64.215%0.14535%0.346CS..Hα-helixtrans-61.1-48174.1170.7-102.1000112.4V114 V123 L125 A137 K153 F154 K155 L159 S160 R161V114-F157 HydrophobicContact CB-CZ 4.43Å; V114-F157 HydrophobicContact CG1-CD2 4.43Å; V114-F157 HydrophobicContact CG1-CE2 3.8Å; V114-F157 HydrophobicContact CG1-CZ 4.17Å; V114-F157 HydrophobicContact CG2-CE2 4.34Å; V114-F157 HydrophobicContact CG2-CZ 3.86Å; V123-F157 HydrophobicContact CG1-CD1 3.45Å; V123-F157 VanDerWaalsContact CG1-CD1 3.45Å; V123-F157 HydrophobicContact CG1-CE1 3.61Å; V123-F157 HydrophobicContact CG1-CG 4.05Å; V123-F157 HydrophobicContact CG1-CZ 4.32Å; L125-F157 HydrophobicContact CB-CZ 4.36Å; L125-F157 HydrophobicContact CD1-CE1 4.48Å; L125-F157 HydrophobicContact CD1-CZ 4.43Å; A137-F157 HydrophobicContact CB-CD1 4.33Å; A137-F157 HydrophobicContact CB-CE1 3.87Å; K153-F157 WeakPolarHBondContact O-CB 3.43Å; K153-F157 PolarHBondContact O-N 2.68Å; F154-F157 PolarHBondContact O-N 3.12Å; K155-F157 VanDerWaalsContact C-N 3.34Å; K155-F157 PolarHBondContact O-N 3.06Å; F157-L159 VanDerWaalsContact C-N 3.32Å; F157-L159 PolarHBondContact O-N 3.47Å; F157-S160 PolarHBondContact O-N 2.68Å; F157-S160 PolarHBondContact O-OG 2.79Å; F157-R161 HydrophobicContact CD2-CG 4.42Å; F157-R161 HydrophobicContact CE1-CG 4.16Å; F157-R161 HydrophobicContact CE2-CG 3.88Å; F157-R161 HydrophobicContact CZ-CG 3.74Å; F157-R161 WeakPolarHBondContact O-CG 3.38Å; F157-R161 PolarHBondContact O-N 3.18Å; F157-R161 VanDerWaalsContact O-N 3.1Å
158A98Very high97.3Very high0 Ų059.9 Ų59.90%033%0.328CS..Hα-helixtrans-62-41.2179.300000111.7A42 F154 K155 R161 G162 F163 I168A42-A158 HydrophobicContact CB-CB 3.69Å; F154-A158 PolarHBondContact O-N 3.45Å; K155-A158 PolarHBondContact O-N 2.9Å; A158-R161 PolarHBondContact O-N 3.06Å; A158-G162 PolarHBondContact O-N 2.88Å; A158-F163 HydrophobicContact CB-CB 4.35Å; A158-F163 HydrophobicContact CB-CD2 4.1Å; A158-F163 WeakPolarHBondContact O-CB 3.46Å; A158-F163 WeakPolarHBondContact O-CD2 3.44Å; A158-F163 PolarHBondContact O-N 3.47Å; A158-F163 VanDerWaalsContact O-N 3.14Å; A158-I168 HydrophobicContact CB-CD1 3.67Å; A158-I168 HydrophobicContact CB-CG1 3.82Å; A158-I168 HydrophobicContact CB-CG2 4.35Å
159L97.6Very high97.3Very high73 Ų7356.3 Ų56.338%0.38231%0.305SS..Hα-helixtrans-62.9-42.1175.3-69.9169.5000112.3K155 A156 F157 R161 G162 R165 I168K155-L159 WeakPolarHBondContact O-CB 3.47Å; K155-L159 VanDerWaalsContact O-CG 3.26Å; K155-L159 WeakPolarHBondContact O-CG 3.5Å; K155-L159 PolarHBondContact O-N 3.03Å; A156-L159 PolarHBondContact O-N 2.7Å; F157-L159 VanDerWaalsContact C-N 3.32Å; F157-L159 PolarHBondContact O-N 3.47Å; L159-R161 PolarHBondContact O-N 3.21Å; L159-G162 PolarHBondContact O-N 3.31Å; L159-R165 HydrophobicContact CD2-CG 3.59Å; L159-I168 HydrophobicContact CD2-CD1 3.71Å; L159-I168 HydrophobicContact CG-CD1 3.69Å
160S95.3Very high97.2Very high78 Ų7851.8 Ų51.855%0.54529%0.288SS..Hα-helixtrans-67.9-19.4177.875.60000113.2A156 F157 G162A156-S160 PolarHBondContact O-N 3.17Å; F157-S160 PolarHBondContact O-N 2.68Å; F157-S160 PolarHBondContact O-OG 2.79Å; S160-G162 VanDerWaalsContact C-N 3.32Å
161R93.8Very high97.1Very high17 Ų1751.7 Ų51.76%0.06429%0.289CS..THydrogen-bonded Turntrans-83.8-2.4169.9-66.1-48.3-55.7162.8-6.3114.3H19 V21 E128 F130 F157 A158 L159 F163H19-R161 PolarHBondContact O-NH1 3.41Å; V21-R161 VanDerWaalsContact CG2-CZ 3.5Å; E128-R161 PolarHBondContact O-NH2 3.3Å; F130-R161 WeakPolarHBondContact CD2-O 3.21Å; F130-R161 WeakPolarHBondContact CE2-O 3.4Å; F157-R161 HydrophobicContact CD2-CG 4.42Å; F157-R161 HydrophobicContact CE1-CG 4.16Å; F157-R161 HydrophobicContact CE2-CG 3.88Å; F157-R161 HydrophobicContact CZ-CG 3.74Å; F157-R161 WeakPolarHBondContact O-CG 3.38Å; F157-R161 PolarHBondContact O-N 3.18Å; F157-R161 VanDerWaalsContact O-N 3.1Å; A158-R161 PolarHBondContact O-N 3.06Å; L159-R161 PolarHBondContact O-N 3.21Å; R161-F163 HydrophobicContact CB-CD2 3.97Å; R161-F163 HydrophobicContact CB-CE2 4.11Å
162G94.4Very high96.9Very high45 Ų4553.1 Ų53.146%0.46430%0.3SS..THydrogen-bonded Turntrans88.210.8178.500000114.6A158 L159 S160 P164A158-G162 PolarHBondContact O-N 2.88Å; L159-G162 PolarHBondContact O-N 3.31Å; S160-G162 VanDerWaalsContact C-N 3.32Å; G162-P164 WeakPolarHBondContact O-CD 3.31Å
163F97.4Very high96.5Very high5 Ų551.9 Ų51.92%0.02230%0.301CS..  trans-68.4129.7171.7-72.4-77.4000110.5A42 L125 F130 T135 A137 A158 R161 I168A42-F163 HydrophobicContact CB-CB 4.22Å; A42-F163 HydrophobicContact CB-CD1 4.01Å; A42-F163 HydrophobicContact CB-CD2 3.91Å; A42-F163 HydrophobicContact CB-CE1 4.32Å; A42-F163 HydrophobicContact CB-CE2 4.21Å; A42-F163 HydrophobicContact CB-CG 3.78Å; A42-F163 HydrophobicContact CB-CZ 4.39Å; A42-F163 WeakPolarHBondContact O-CE1 3.45Å; L125-F163 HydrophobicContact CD1-CE2 4.47Å; F130-F163 HydrophobicContact CE2-CD1 4.24Å; F130-F163 HydrophobicContact CE2-CD2 4.24Å; F130-F163 HydrophobicContact CE2-CE1 4.12Å; F130-F163 HydrophobicContact CE2-CE2 4.13Å; F130-F163 HydrophobicContact CE2-CG 4.31Å; F130-F163 HydrophobicContact CE2-CZ 4.09Å; T135-F163 HydrophobicContact CG2-CE1 4.49Å; T135-F163 HydrophobicContact CG2-CE2 4.15Å; T135-F163 HydrophobicContact CG2-CZ 3.62Å; T135-F163 WeakPolarHBondContact O-CE1 3.33Å; A137-F163 HydrophobicContact CB-CE2 3.87Å; A137-F163 HydrophobicContact CB-CZ 4.4Å; A158-F163 HydrophobicContact CB-CB 4.35Å; A158-F163 HydrophobicContact CB-CD2 4.1Å; A158-F163 WeakPolarHBondContact O-CB 3.46Å; A158-F163 WeakPolarHBondContact O-CD2 3.44Å; A158-F163 PolarHBondContact O-N 3.47Å; A158-F163 VanDerWaalsContact O-N 3.14Å; R161-F163 HydrophobicContact CB-CD2 3.97Å; R161-F163 HydrophobicContact CB-CE2 4.11Å; F163-I168 HydrophobicContact CB-CG1 4.22Å
164P96.8Very high96Very high62 Ų6248.6 Ų48.640%0.40329%0.291SS..  trans-59.4145.5171.1-23.232.6000111.1G162 A166 S167G162-P164 WeakPolarHBondContact O-CD 3.31Å; P164-A166 PolarHBondContact O-N 3.29Å; P164-A166 VanDerWaalsContact O-N 3.14Å; P164-S167 WeakPolarHBondContact CD-OG 3.37Å; P164-S167 WeakPolarHBondContact O-CA 3.3Å; P164-S167 WeakPolarHBondContact O-CB 3.25Å; P164-S167 PolarHBondContact O-N 3.03Å; P164-S167 PolarHBondContact O-OG 2.85Å
165R97.5Very high95Very high207 Ų20757.4 Ų57.478%0.78133%0.332SS*.G310 helixtrans-50.9-41.7177.6-73.9179.1-174.7176.73.2112.7L159 S167 I168L159-R165 HydrophobicContact CD2-CG 3.59Å; R165-S167 PolarHBondContact O-N 2.9Å; R165-S167 VanDerWaalsContact O-N 3.15Å; R165-I168 PolarHBondContact O-N 3.02Å; R165-I168 VanDerWaalsContact O-N 3.13Å
166A96.2Very high93.9Very high82 Ų8260.6 Ų60.668%0.67835%0.353SS*.G310 helixtrans-66.3-12.1179.100000114.2R52 P164R52-A166 PolarHBondContact NH1-O 3.43Å; P164-A166 PolarHBondContact O-N 3.29Å; P164-A166 VanDerWaalsContact O-N 3.14Å
167S97.6Very high93.1Very high0 Ų058.7 Ų58.70%034%0.335CS..G310 helixtrans-97.2-4175.773.30000114.5A42 Y43 D44 R52 P164 R165A42-S167 VanDerWaalsContact CA-O 3.25Å; A42-S167 WeakPolarHBondContact CA-O 3.04Å; Y43-S167 PolarHBondContact N-O 3.47Å; Y43-S167 VanDerWaalsContact N-O 3.16Å; D44-S167 WeakPolarHBondContact OD1-CB 3.37Å; R52-S167 VanDerWaalsContact CZ-CA 3.5Å; R52-S167 VanDerWaalsContact CZ-CB 3.45Å; R52-S167 VanDerWaalsContact NH1-CB 3.34Å; R52-S167 VanDerWaalsContact NH2-CB 3.3Å; P164-S167 WeakPolarHBondContact CD-OG 3.37Å; P164-S167 WeakPolarHBondContact O-CA 3.3Å; P164-S167 WeakPolarHBondContact O-CB 3.25Å; P164-S167 PolarHBondContact O-N 3.03Å; P164-S167 PolarHBondContact O-OG 2.85Å; R165-S167 PolarHBondContact O-N 2.9Å; R165-S167 VanDerWaalsContact O-N 3.15Å
168I98.4Very high91.9Very high23 Ų2359 Ų5912%0.11834%0.341CS..EExtended strand (participates in β ladder)trans-98.3107.3179.7-52167.7000109.1A42 F154 K155 A158 L159 F163 R165A42-I168 HydrophobicContact CB-CB 4.5Å; A42-I168 HydrophobicContact CB-CG1 4Å; F154-I168 HydrophobicContact CD1-CG2 4.38Å; F154-I168 HydrophobicContact CE1-CG2 3.86Å; K155-I168 HydrophobicContact CG-CG2 3.9Å; A158-I168 HydrophobicContact CB-CD1 3.67Å; A158-I168 HydrophobicContact CB-CG1 3.82Å; A158-I168 HydrophobicContact CB-CG2 4.35Å; L159-I168 HydrophobicContact CD2-CD1 3.71Å; L159-I168 HydrophobicContact CG-CD1 3.69Å; F163-I168 HydrophobicContact CB-CG1 4.22Å; R165-I168 PolarHBondContact O-N 3.02Å; R165-I168 VanDerWaalsContact O-N 3.13Å
169L97.6Very high90.2Very high26 Ų2661.7 Ų61.714%0.13636%0.363CS..EExtended strand (participates in β ladder)trans-104.5143.4-172.7-50.3178.4000111G40 L41 F48 R52 P171G40-L169 WeakPolarHBondContact CA-O 3.45Å; L41-L169 PolarHBondContact N-O 2.8Å; L41-L169 WeakPolarHBondContact O-CB 3.39Å; L41-L169 PolarHBondContact O-N 2.04Å; F48-L169 HydrophobicContact CE1-CD1 4.21Å; F48-L169 HydrophobicContact CZ-CD1 4.36Å; R52-L169 HydrophobicContact CB-CD1 3.92Å; R52-L169 HydrophobicContact CB-CD2 4.41Å; R52-L169 HydrophobicContact CG-CD1 3.96Å; L169-P171 HydrophobicContact CB-CG 4.44Å
170T96.9Very high88.2Confident68 Ų6864.6 Ų64.642%0.41739%0.39SS..  trans-119.986.3164.1520000107.7L151L151-T170 HydrophobicContact CD2-CG2 3.91Å
171P94.6Very high86.3Confident13 Ų1364.8 Ų64.88%0.08440%0.403CS..PPolyproline II helixtrans-63.2150.6-171.9-24.136000112.7V39 V55 I57 L169V39-P171 WeakPolarHBondContact O-CD 3.1Å; V55-P171 HydrophobicContact CB-CG 4.45Å; V55-P171 HydrophobicContact CG1-CB 4.08Å; V55-P171 HydrophobicContact CG1-CG 3.66Å; I57-P171 HydrophobicContact CG1-CB 4.29Å; I57-P171 WeakPolarHBondContact CG1-O 3.09Å; L169-P171 HydrophobicContact CB-CG 4.44Å
172P93.3Very high84.4Confident65 Ų6565.9 Ų65.942%0.42241%0.414SS..PPolyproline II helixtrans-73.2161.5170.231.6-34.1000111.3K56 I57K56-P172 WeakPolarHBondContact CA-O 3.46Å; K56-P172 HydrophobicContact CD-CG 3.78Å; I57-P172 PolarHBondContact N-O 3.18Å
173P90.3Very high81.9Confident78 Ų7869.1 Ų69.151%0.50645%0.447SS..PPolyproline II helixtrans-55.1150.6174.9-24.634.5000113.2I57I57-P173 HydrophobicContact CD1-CG 4.32Å
174A87.3Confident81.2Confident23 Ų2372.3 Ų72.319%0.1947%0.468CS..PPolyproline II helixtrans-86.6131.4163.200000108.8K56 A77 C177K56-A174 HydrophobicContact CB-CB 4.04Å; A77-A174 HydrophobicContact CB-CB 3.8Å; A174-C177 HydrophobicContact CB-CB 4.03Å
175E78.6Confident80.3Confident184 Ų18472.8 Ų72.886%0.8647%0.472SS*.SBendtrans-72.5-38.5-178.7-67.7176.5-176.600111.9
176N74.9Confident79.4Confident133 Ų13365.4 Ų65.471%0.71146%0.455SS*.SBendtrans-131.439.8-169.8-62.3-44.8000113.4
177C81.9Confident78.4Confident17 Ų1764.4 Ų64.412%0.11544%0.441CS..  trans-148.3119.4179.6-166.90000111.7E76 A77 C82 A174E76-C177 VanDerWaalsContact C-SG 3.56Å; A77-C177 HydrophobicContact CB-CB 3.96Å; C82-C177 VanDerWaalsContact CA-SG 3.6Å; C82-C177 HydrophobicContact CB-CB 3.67Å; C82-C177 WeakPolarHBondContact CB-SG 3.3Å; C82-C177 WeakPolarHBondContact SG-CA 3.41Å; C82-C177 WeakPolarHBondContact SG-CB 3.25Å; C82-C177 CovalentContact SG-SG 2.04Å; C82-C177 PolarHBondContact SG-SG 3.23Å; A174-C177 HydrophobicContact CB-CB 4.03Å
178P71.3Confident77.2Confident41 Ų4168.4 Ų68.427%0.26647%0.469SS..SBendcis-68.3154.44.131.5-38.5000113.4M59 W75M59-P178 HydrophobicContact CE-CB 4.06Å; M59-P178 HydrophobicContact CE-CG 3.6Å; W75-P178 HydrophobicContact CB-CB 4.29Å; W75-P178 HydrophobicContact CD2-CB 4.42Å; W75-P178 HydrophobicContact CG-CB 4.05Å
179A62.1Low75.8Confident55 Ų5571.5 Ų71.546%0.45549%0.492SS..PPolyproline II helixtrans-62.6147.1167.400000110.1G181 S182A179-G181 PolarHBondContact O-N 3.31Å; A179-S182 PolarHBondContact O-N 2.9Å; A179-S182 PolarHBondContact O-OG 3.02Å
180S56.8Low74.2Confident135 Ų13574.7 Ų74.794%0.94452%0.518SS*.THydrogen-bonded Turntrans-46.9125.9176.5-60.60000110.8
181G55.4Low72.5Confident81 Ų8175.2 Ų75.284%0.83553%0.526SS*.THydrogen-bonded Turntrans97.12.1-179.600000116.5A179 G183A179-G181 PolarHBondContact O-N 3.31Å; G181-G183 VanDerWaalsContact C-N 3.26Å; G181-G183 PolarHBondContact O-N 3.11Å
182S53.9Low70.6Confident40 Ų4080.4 Ų80.428%0.2856%0.562SS.*  trans-88.429.3178.3-37.80000114.3W75 A179W75-S182 WeakPolarHBondContact CZ2-O 3.19Å; A179-S182 PolarHBondContact O-N 2.9Å; A179-S182 PolarHBondContact O-OG 3.02Å
183G41.8Very low68.6Low113 Ų11381.8 Ų81.8100%1.16558%0.575SS**  trans-117.60-170.800000113.4G181G181-G183 VanDerWaalsContact C-N 3.26Å; G181-G183 PolarHBondContact O-N 3.11Å

Retrieved 183 of 183 residues in 33.8 ms (Link to these results)

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