A0A075B622_MOUSE Loading...

T cell receptor alpha variable 10N

AlphaFold DB , UniProt , Accession A0A075B622, Species MOUSE (Mus musculus, Mouse), Gene Trav10n, Length 114 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
1M50.1Low69.9Low241 Ų241118.6 Ų118.6100%1.18760%0.602SS**  096.90-75.8154.265.100108.6
2K57.9Low70.5Confident214 Ų214115.6 Ų115.693%0.9359%0.588SS**  trans-104.893172.3-94.7177.5172.4174.30106.7S4K2-S4 PolarHBondContact O-N 3Å
3T61.2Low71Confident114 Ų114116 Ų11670%0.69958%0.578SS**  trans-63.3123164.738.10000107.1L5T3-L5 PolarHBondContact O-N 2.89Å
4S71.7Confident71Confident68 Ų68116.4 Ų116.448%0.47658%0.582SS.*  trans-63.9136178.31780000108.8K2 H6 T7 V8K2-S4 PolarHBondContact O-N 3Å; S4-H6 PolarHBondContact O-N 3.28Å; S4-H6 VanDerWaalsContact O-N 3.09Å; S4-H6 PolarHBondContact OG-N 2.95Å; S4-T7 WeakPolarHBondContact O-CA 3.22Å; S4-T7 VanDerWaalsContact O-CB 3.29Å; S4-T7 WeakPolarHBondContact O-CB 3.42Å; S4-T7 PolarHBondContact O-N 3.17Å; S4-V8 PolarHBondContact O-N 3.28Å
5L73Confident70.9Confident123 Ų123123 Ų12364%0.64460%0.598SS**Hα-helixtrans-52.4-33.5176.4-166.174.6000111.1T3 T7 V8 F9T3-L5 PolarHBondContact O-N 2.89Å; L5-T7 PolarHBondContact O-N 3.1Å; L5-V8 PolarHBondContact O-N 3.27Å; L5-F9 HydrophobicContact CB-CE2 4.49Å; L5-F9 HydrophobicContact CD1-CE2 4.22Å; L5-F9 HydrophobicContact CD2-CD2 4.42Å; L5-F9 HydrophobicContact CD2-CE2 3.55Å; L5-F9 HydrophobicContact CD2-CZ 4.27Å; L5-F9 HydrophobicContact CG-CD2 3.92Å; L5-F9 HydrophobicContact CG-CE2 3.4Å; L5-F9 VanDerWaalsContact CG-CE2 3.4Å; L5-F9 HydrophobicContact CG-CZ 4.21Å; L5-F9 WeakPolarHBondContact O-CD2 3.31Å; L5-F9 PolarHBondContact O-N 3.34Å
6H73.4Confident70.8Confident117 Ų117123.8 Ų123.854%0.54260%0.602SS.*Hα-helixtrans-63-38.6175.2-160-86.6000113.2S4 F9 L10S4-H6 PolarHBondContact O-N 3.28Å; S4-H6 VanDerWaalsContact O-N 3.09Å; S4-H6 PolarHBondContact OG-N 2.95Å; H6-F9 PolarHBondContact O-N 3.05Å; H6-L10 VanDerWaalsContact O-CG 3.3Å; H6-L10 WeakPolarHBondContact O-CG 3.41Å; H6-L10 PolarHBondContact O-N 3.44Å
7T75Confident70.4Confident57 Ų57123.2 Ų123.235%0.3560%0.603SS.*Hα-helixtrans-66.8-40.8176.1-52.50000110.4S4 L5 L10 F11S4-T7 WeakPolarHBondContact O-CA 3.22Å; S4-T7 VanDerWaalsContact O-CB 3.29Å; S4-T7 WeakPolarHBondContact O-CB 3.42Å; S4-T7 PolarHBondContact O-N 3.17Å; L5-T7 PolarHBondContact O-N 3.1Å; T7-L10 PolarHBondContact O-N 2.83Å; T7-F11 HydrophobicContact CG2-CD2 3.76Å; T7-F11 HydrophobicContact CG2-CE2 3.36Å; T7-F11 HydrophobicContact CG2-CZ 4.45Å; T7-F11 WeakPolarHBondContact O-CD2 3.32Å; T7-F11 PolarHBondContact O-N 2.72Å; T7-F11 VanDerWaalsContact O-N 3.09Å
8V78.9Confident70.7Confident63 Ų63128.4 Ų128.438%0.38262%0.615SS.*Hα-helixtrans-62.8-43.9174.8-179.20000110.9S4 L5 F11 L12S4-V8 PolarHBondContact O-N 3.28Å; L5-V8 PolarHBondContact O-N 3.27Å; V8-F11 PolarHBondContact O-N 2.89Å; V8-L12 HydrophobicContact CG1-CD1 3.91Å; V8-L12 HydrophobicContact CG1-CG 4.44Å; V8-L12 WeakPolarHBondContact O-CG 3.25Å; V8-L12 PolarHBondContact O-N 3.44Å
9F77Confident70.6Confident92 Ų92129.6 Ų129.640%0.40462%0.62SS.*Hα-helixtrans-62.8-42176.3-75.2-59.5000113L5 H6 F11 L12 W13L5-F9 HydrophobicContact CB-CE2 4.49Å; L5-F9 HydrophobicContact CD1-CE2 4.22Å; L5-F9 HydrophobicContact CD2-CD2 4.42Å; L5-F9 HydrophobicContact CD2-CE2 3.55Å; L5-F9 HydrophobicContact CD2-CZ 4.27Å; L5-F9 HydrophobicContact CG-CD2 3.92Å; L5-F9 HydrophobicContact CG-CE2 3.4Å; L5-F9 VanDerWaalsContact CG-CE2 3.4Å; L5-F9 HydrophobicContact CG-CZ 4.21Å; L5-F9 WeakPolarHBondContact O-CD2 3.31Å; L5-F9 PolarHBondContact O-N 3.34Å; H6-F9 PolarHBondContact O-N 3.05Å; F9-F11 PolarHBondContact O-N 3.1Å; F9-L12 PolarHBondContact O-N 2.8Å; F9-W13 HydrophobicContact CB-CH2 3.77Å; F9-W13 HydrophobicContact CB-CZ2 3.73Å; F9-W13 HydrophobicContact CB-CZ3 4.22Å; F9-W13 HydrophobicContact CG-CZ2 4.36Å; F9-W13 PolarHBondContact O-N 3.05Å
10L77.7Confident70.6Confident78 Ų78128 Ų12841%0.40862%0.623SS.*Hα-helixtrans-59.2-43.9174.5-73.3164.1000112.4H6 T7 W13 L14H6-L10 VanDerWaalsContact O-CG 3.3Å; H6-L10 WeakPolarHBondContact O-CG 3.41Å; H6-L10 PolarHBondContact O-N 3.44Å; T7-L10 PolarHBondContact O-N 2.83Å; L10-W13 HydrophobicContact CB-CE3 4.44Å; L10-W13 HydrophobicContact CD2-CE3 3.8Å; L10-W13 HydrophobicContact CD2-CZ3 3.7Å; L10-W13 HydrophobicContact CG-CE3 4.2Å; L10-W13 HydrophobicContact CG-CZ3 3.97Å; L10-W13 PolarHBondContact O-N 2.88Å; L10-L14 WeakPolarHBondContact O-CG 3.37Å; L10-L14 PolarHBondContact O-N 3.1Å; L10-L14 VanDerWaalsContact O-N 3.09Å
11F73.7Confident70.5Confident138 Ų138130.3 Ų130.361%0.60563%0.632SS**Hα-helixtrans-68.6-34.7176.6-74-61.5000112.8T7 V8 F9 L14 W15T7-F11 HydrophobicContact CG2-CD2 3.76Å; T7-F11 HydrophobicContact CG2-CE2 3.36Å; T7-F11 HydrophobicContact CG2-CZ 4.45Å; T7-F11 WeakPolarHBondContact O-CD2 3.32Å; T7-F11 PolarHBondContact O-N 2.72Å; T7-F11 VanDerWaalsContact O-N 3.09Å; V8-F11 PolarHBondContact O-N 2.89Å; F9-F11 PolarHBondContact O-N 3.1Å; F11-L14 HydrophobicContact CD1-CD1 4.49Å; F11-W15 PolarHBondContact O-N 2.72Å; F11-W15 VanDerWaalsContact O-N 3.17Å
12L76.8Confident71.7Confident82 Ų82121.6 Ų121.643%0.42960%0.604SS.*Hα-helixtrans-67.3-37.7174.3-75.1166.7000112.1V8 F9 W15 M16V8-L12 HydrophobicContact CG1-CD1 3.91Å; V8-L12 HydrophobicContact CG1-CG 4.44Å; V8-L12 WeakPolarHBondContact O-CG 3.25Å; V8-L12 PolarHBondContact O-N 3.44Å; F9-L12 PolarHBondContact O-N 2.8Å; L12-W15 PolarHBondContact O-N 3.27Å; L12-M16 WeakPolarHBondContact O-CG 3.34Å; L12-M16 PolarHBondContact O-N 2.74Å
13W76.5Confident72.9Confident121 Ų121117.3 Ų117.346%0.45859%0.588SS.*Hα-helixtrans-65-46.3173.8-59.8-39.7000111.6F9 L10 W15 M16 D17F9-W13 HydrophobicContact CB-CH2 3.77Å; F9-W13 HydrophobicContact CB-CZ2 3.73Å; F9-W13 HydrophobicContact CB-CZ3 4.22Å; F9-W13 HydrophobicContact CG-CZ2 4.36Å; F9-W13 PolarHBondContact O-N 3.05Å; L10-W13 HydrophobicContact CB-CE3 4.44Å; L10-W13 HydrophobicContact CD2-CE3 3.8Å; L10-W13 HydrophobicContact CD2-CZ3 3.7Å; L10-W13 HydrophobicContact CG-CE3 4.2Å; L10-W13 HydrophobicContact CG-CZ3 3.97Å; L10-W13 PolarHBondContact O-N 2.88Å; W13-W15 PolarHBondContact O-N 3.37Å; W13-M16 PolarHBondContact O-N 2.58Å; W13-D17 PolarHBondContact O-N 2.93Å
14L71.4Confident74.3Confident122 Ų122117.4 Ų117.464%0.63958%0.578SS**Hα-helixtrans-61.8-25.3177.6-72.4167.4000114.1L10 F11L10-L14 WeakPolarHBondContact O-CG 3.37Å; L10-L14 PolarHBondContact O-N 3.1Å; L10-L14 VanDerWaalsContact O-N 3.09Å; F11-L14 HydrophobicContact CD1-CD1 4.49Å
15W70.1Confident75.5Confident215 Ų215116.7 Ų116.781%0.81457%0.571SS**Hα-helixtrans-81.6-26.4175.5-122.7-12000113.2F11 L12 W13F11-W15 PolarHBondContact O-N 2.72Å; F11-W15 VanDerWaalsContact O-N 3.17Å; L12-W15 PolarHBondContact O-N 3.27Å; W13-W15 PolarHBondContact O-N 3.37Å
16M68.9Low76.5Confident135 Ų135114.8 Ų114.867%0.66556%0.559SS**Hα-helixtrans-78.7-26.8177-70.3-172.5-62.100112.2L12 W13 W18L12-M16 WeakPolarHBondContact O-CG 3.34Å; L12-M16 PolarHBondContact O-N 2.74Å; W13-M16 PolarHBondContact O-N 2.58Å; M16-W18 PolarHBondContact O-N 2.79Å
17D64.5Low77.4Confident115 Ų115113 Ų11362%0.61555%0.55SS**THydrogen-bonded Turntrans-82.214.2179-57.9-28000113.3W13 E19W13-D17 PolarHBondContact O-N 2.93Å; D17-E19 PolarHBondContact O-N 2.65Å
18W76Confident77.7Confident217 Ų217115 Ų11582%0.82256%0.555SS**  trans-70.778.4164.8-177-92.7000109.1M16 S20M16-W18 PolarHBondContact O-N 2.79Å; W18-S20 PolarHBondContact O-N 2.95Å
19E67.8Low77.9Confident151 Ų151118.6 Ų118.671%0.70657%0.568SS**  trans-70.3111.5168-69.9-175.7176.900108.5D17 H21D17-E19 PolarHBondContact O-N 2.65Å; E19-H21 PolarHBondContact O-N 3.02Å; E19-H21 VanDerWaalsContact O-N 3.13Å
20S70.9Confident78.2Confident97 Ų97120 Ų12068%0.67859%0.59SS**  trans-69111169.461.80000108.5W18 G22W18-S20 PolarHBondContact O-N 2.95Å; S20-G22 PolarHBondContact O-N 3.5Å
21H69Low79Confident176 Ų176121.9 Ų121.982%0.81561%0.605SS**  trans-7080.5164.8-67.8-83.9000108.6E19E19-H21 PolarHBondContact O-N 3.02Å; E19-H21 VanDerWaalsContact O-N 3.13Å
22G74.6Confident80Confident59 Ų59119.8 Ų119.861%0.60860%0.599SS**  trans-70.4130.317500000110.3S20S20-G22 PolarHBondContact O-N 3.5Å
23E83.3Confident80.9Confident124 Ų124121.5 Ų121.558%0.57962%0.618SS**  trans-71.6132.2166.4-59.8178.3163.800108.6D48E23-D48 HydrophobicContact CB-CB 4.31Å; E23-D48 HydrophobicContact CG-CB 3.87Å
24K91.6Very high81.8Confident115 Ų115118.6 Ų118.650%0.561%0.613SS.*  trans-110.6130.4-176.3-159.5-177.4-162.5-174.10109.8E26 Y46 T47K24-E26 HydrophobicContact CD-CG 3.83Å; K24-E26 WeakPolarHBondContact CD-OE1 3.46Å; K24-E26 WeakPolarHBondContact CE-OE1 3.44Å; K24-E26 HydrophobicContact CG-CG 3.88Å; K24-E26 IonicContact NZ-OE1 3.1Å; K24-E26 PolarHBondContact NZ-OE1 3.44Å; K24-Y46 CarbonylContact O-C 3.52Å; K24-Y46 VanDerWaalsContact O-CA 3.26Å; K24-Y46 WeakPolarHBondContact O-CA 3.45Å; K24-T47 HydrophobicContact CB-CG2 3.83Å; K24-T47 PolarHBondContact N-OG1 3.39Å; K24-T47 PolarHBondContact O-N 2.92Å; K24-T47 PolarHBondContact O-OG1 3.07Å
25V95.4Very high83.1Confident53 Ų53122 Ų12232%0.32162%0.618SS.*EExtended strand (participates in β ladder)trans-119.3126.8166.4-178.40000106.9T45 F94 A113V25-T45 CarbonylContact C-O 3.59Å; V25-T45 VanDerWaalsContact CA-O 3.28Å; V25-T45 WeakPolarHBondContact CA-O 3.31Å; V25-F94 HydrophobicContact CG1-CE1 4.49Å; V25-F94 HydrophobicContact CG1-CZ 4.28Å; V25-A113 HydrophobicContact CG2-CB 3.81Å
26E94.4Very high84.4Confident84 Ų84118.9 Ų118.939%0.39361%0.612SS.*EExtended strand (participates in β ladder)trans-122.7138-178.5-55.4-179.2136.500111.4K24 C44 T45K24-E26 HydrophobicContact CD-CG 3.83Å; K24-E26 WeakPolarHBondContact CD-OE1 3.46Å; K24-E26 WeakPolarHBondContact CE-OE1 3.44Å; K24-E26 HydrophobicContact CG-CG 3.88Å; K24-E26 IonicContact NZ-OE1 3.1Å; K24-E26 PolarHBondContact NZ-OE1 3.44Å; E26-C44 CarbonylContact O-C 3.55Å; E26-C44 VanDerWaalsContact O-CA 3.28Å; E26-C44 WeakPolarHBondContact O-CA 3.25Å; E26-T45 PolarHBondContact N-O 3.48Å; E26-T45 PolarHBondContact O-N 2.85Å; E26-T45 PolarHBondContact O-OG1 2.88Å
27Q92.6Very high85.8Confident78 Ų78114.7 Ų114.736%0.36460%0.604SS.*EExtended strand (participates in β ladder)trans-101.6119.4170.7-76.6-179.7-104.400108.8C44 Y109 C111Q27-C44 WeakPolarHBondContact CG-SG 3.43Å; Q27-Y109 PolarHBondContact NE2-O 3.09Å; Q27-C111 WeakPolarHBondContact CG-SG 3.27Å
28H82Confident87.4Confident99 Ų99113.3 Ų113.346%0.45860%0.596SS.*SBendtrans-68.7-36-172.6-78.6-79.2000113.7N43 T45H28-N43 PolarHBondContact N-O 2.95Å; H28-T45 WeakPolarHBondContact NE2-CG2 3.2Å
29E82.9Confident88.5Confident139 Ų139106.7 Ų106.765%0.6558%0.583SS**  trans-115.6122.8-177.7-63.7-62.416400109.9
30S83.2Confident89.9Confident123 Ų12399.9 Ų99.986%0.8655%0.553SS**SBendtrans-79-21.9179.662.40000113.1
31T92.9Very high91.2Very high117 Ų11797.9 Ų97.972%0.71854%0.536SS*.  trans-149.6132-176.2-54.10000110
32L94.4Very high92.5Very high93 Ų9390.9 Ų90.949%0.48750%0.504SS..  trans-126.4132.2178.3179.464000108.9V34 A40 I42L32-V34 HydrophobicContact CD1-CG1 4.17Å; L32-V34 HydrophobicContact CD2-CG1 4.3Å; L32-V34 HydrophobicContact CG-CG1 4.04Å; L32-A40 HydrophobicContact CD2-CB 3.71Å; L32-I42 HydrophobicContact CD2-CG1 4.47Å
33S96.2Very high93.6Very high118 Ų11890.7 Ų90.783%0.82549%0.49SS*.  trans-122.1126.8172.9-173.80000109
34V96.4Very high94.3Very high60 Ų6084.8 Ų84.836%0.36446%0.462SS..  trans-133.9157.3-179.4-64.10000109.5L32 A40 T101L32-V34 HydrophobicContact CD1-CG1 4.17Å; L32-V34 HydrophobicContact CD2-CG1 4.3Å; L32-V34 HydrophobicContact CG-CG1 4.04Å; V34-A40 HydrophobicContact CG1-CB 4.06Å; V34-A40 HydrophobicContact CG2-CB 4.23Å; V34-T101 HydrophobicContact CG2-CG2 4.13Å
35R98Very high94.6Very high195 Ų19580.5 Ų80.574%0.73645%0.446SS*.  trans-81.7147.4171.6-64.6175.7172.8158.5-1.6109.5G37 D38 T101R35-G37 PolarHBondContact O-N 3.41Å; R35-D38 VanDerWaalsContact O-CB 3.31Å; R35-D38 WeakPolarHBondContact O-CB 3.43Å; R35-D38 PolarHBondContact O-N 3.47Å; R35-T101 PolarHBondContact O-OG1 2.93Å; R35-T101 VanDerWaalsContact O-OG1 3.05Å
36E97.9Very high94.7Very high148 Ų14878.4 Ų78.469%0.69243%0.432SS*.THydrogen-bonded Turntrans-52.6137.1171.1-172-177.8167.100110.6D38 T101E36-D38 PolarHBondContact O-N 3.26Å; E36-T101 WeakPolarHBondContact CG-O 3.1Å
37G98.3Very high94.7Very high47 Ų4777.8 Ų77.849%0.48543%0.434SS..THydrogen-bonded Turntrans84.8-21.4-175.900000114.6R35 A100 T101R35-G37 PolarHBondContact O-N 3.41Å; G37-A100 WeakPolarHBondContact O-CA 3.19Å; G37-T101 PolarHBondContact N-O 2.79Å
38D98.3Very high94.8Very high86 Ų8675.5 Ų75.546%0.4642%0.424SS..SBendtrans-74.9173.3174.8-69.7-13.9000110.8R35 E36 T101R35-D38 VanDerWaalsContact O-CB 3.31Å; R35-D38 WeakPolarHBondContact O-CB 3.43Å; R35-D38 PolarHBondContact O-N 3.47Å; E36-D38 PolarHBondContact O-N 3.26Å; D38-T101 WeakPolarHBondContact O-CB 3.43Å; D38-T101 VanDerWaalsContact O-CG2 3.31Å; D38-T101 WeakPolarHBondContact O-CG2 3.05Å; D38-T101 PolarHBondContact O-N 3.49Å; D38-T101 PolarHBondContact O-OG1 3.4Å
39S98.1Very high95.3Very high78 Ų7875.6 Ų75.655%0.54543%0.432SS..  trans-96.7140.6175.6-58.10000111.8I98S39-I98 CarbonylContact C-O 3.56Å; S39-I98 VanDerWaalsContact CA-O 3.25Å; S39-I98 WeakPolarHBondContact CA-O 3.23Å
40A97.5Very high95.9Very high8 Ų872.5 Ų72.57%0.06643%0.43CS..EExtended strand (participates in β ladder)trans-111.6144.517200000110.5L32 V34 H97 I98 T101L32-A40 HydrophobicContact CD2-CB 3.71Å; V34-A40 HydrophobicContact CG1-CB 4.06Å; V34-A40 HydrophobicContact CG2-CB 4.23Å; A40-H97 WeakPolarHBondContact O-CA 3.34Å; A40-I98 HydrophobicContact CB-CB 4.32Å; A40-I98 PolarHBondContact N-O 2.88Å; A40-I98 PolarHBondContact O-N 3.01Å; A40-T101 HydrophobicContact CB-CG2 3.9Å
41V97.7Very high96.5Very high56 Ų5666.8 Ų66.834%0.33939%0.39SS..EExtended strand (participates in β ladder)trans-132.3123.4176.6-175.90000109.6L96 H97V41-L96 CarbonylContact C-O 3.59Å; V41-L96 WeakPolarHBondContact CA-O 3.45Å; V41-H97 WeakPolarHBondContact CG2-ND1 3.43Å
42I97.5Very high96.7Very high28 Ų2863.6 Ų63.614%0.14437%0.372CS..EExtended strand (participates in β ladder)trans-112.4124176.8-49.1179.6000107.6L32 W56 S95 L96 Y109L32-I42 HydrophobicContact CD2-CG1 4.47Å; I42-W56 HydrophobicContact CB-CH2 4.07Å; I42-W56 HydrophobicContact CB-CZ3 4.07Å; I42-W56 HydrophobicContact CG2-CH2 3.9Å; I42-W56 HydrophobicContact CG2-CZ3 3.76Å; I42-S95 CarbonylContact O-C 3.58Å; I42-S95 WeakPolarHBondContact O-CA 3.48Å; I42-S95 WeakPolarHBondContact O-CB 3.4Å; I42-L96 HydrophobicContact CB-CB 4.44Å; I42-L96 PolarHBondContact N-O 2.99Å; I42-L96 PolarHBondContact O-N 3.32Å; I42-Y109 HydrophobicContact CD1-CD1 4.43Å; I42-Y109 HydrophobicContact CD1-CD2 3.75Å; I42-Y109 HydrophobicContact CD1-CG 3.68Å
43N97.7Very high96.9Very high56 Ų5661.4 Ų61.430%0.29936%0.358SS..EExtended strand (participates in β ladder)trans-107.9137.2-174.3-67.2-73.1000111.5H28H28-N43 PolarHBondContact N-O 2.95Å
44C97.7Very high97Very high0 Ų055.8 Ų55.80%032%0.319CS..EExtended strand (participates in β ladder)trans-126.7144.4172.2-640000112E26 Q27 W56 R93 F94 C111E26-C44 CarbonylContact O-C 3.55Å; E26-C44 VanDerWaalsContact O-CA 3.28Å; E26-C44 WeakPolarHBondContact O-CA 3.25Å; Q27-C44 WeakPolarHBondContact CG-SG 3.43Å; C44-W56 HydrophobicContact CB-CH2 4.38Å; C44-W56 HydrophobicContact CB-CZ2 4.42Å; C44-W56 WeakPolarHBondContact SG-CH2 3.14Å; C44-R93 CarbonylContact O-C 3.52Å; C44-R93 VanDerWaalsContact O-CA 3.29Å; C44-R93 WeakPolarHBondContact O-CA 3.43Å; C44-F94 HydrophobicContact CB-CD1 3.92Å; C44-F94 HydrophobicContact CB-CD2 4.31Å; C44-F94 HydrophobicContact CB-CE1 3.5Å; C44-F94 HydrophobicContact CB-CE2 3.97Å; C44-F94 HydrophobicContact CB-CG 4.29Å; C44-F94 HydrophobicContact CB-CZ 3.54Å; C44-F94 PolarHBondContact N-O 3.31Å; C44-F94 PolarHBondContact O-N 3.09Å; C44-F94 VanDerWaalsContact O-O 3.13Å; C44-C111 HydrophobicContact CB-CB 3.92Å; C44-C111 WeakPolarHBondContact CB-SG 3.31Å; C44-C111 WeakPolarHBondContact SG-CB 3.45Å; C44-C111 CovalentContact SG-SG 2.02Å; C44-C111 PolarHBondContact SG-SG 3.12Å
45T97.7Very high97Very high25 Ų2553 Ų5315%0.15330%0.302CS..EExtended strand (participates in β ladder)trans-113.5154.7167.444.30000109.9V25 E26 H28 K92 R93V25-T45 CarbonylContact C-O 3.59Å; V25-T45 VanDerWaalsContact CA-O 3.28Å; V25-T45 WeakPolarHBondContact CA-O 3.31Å; E26-T45 PolarHBondContact N-O 3.48Å; E26-T45 PolarHBondContact O-N 2.85Å; E26-T45 PolarHBondContact O-OG1 2.88Å; H28-T45 WeakPolarHBondContact NE2-CG2 3.2Å; T45-K92 WeakPolarHBondContact CA-O 3.44Å; T45-R93 HydrophobicContact CG2-CG 3.55Å
46Y96.6Very high97.1Very high9 Ų943.8 Ų43.84%0.03527%0.267CS..EExtended strand (participates in β ladder)trans-139.3158.2173.667.4-79.5000111.2K24 D48 F54 L87 K89 K92 F94 A113K24-Y46 CarbonylContact O-C 3.52Å; K24-Y46 VanDerWaalsContact O-CA 3.26Å; K24-Y46 WeakPolarHBondContact O-CA 3.45Å; Y46-D48 WeakPolarHBondContact CD2-O 3.38Å; Y46-D48 WeakPolarHBondContact CE2-O 3.47Å; Y46-F54 HydrophobicContact CD1-CD1 4.46Å; Y46-F54 AromaticContact CD1-CE1 3.79Å; Y46-F54 HydrophobicContact CD1-CE1 3.79Å; Y46-F54 HydrophobicContact CD2-CE1 4.07Å; Y46-F54 HydrophobicContact CE1-CD1 4.41Å; Y46-F54 AromaticContact CE1-CE1 3.52Å; Y46-F54 HydrophobicContact CE1-CE1 3.52Å; Y46-F54 HydrophobicContact CE1-CZ 4.02Å; Y46-F54 AromaticContact CE2-CE1 3.84Å; Y46-F54 HydrophobicContact CE2-CE1 3.84Å; Y46-F54 HydrophobicContact CE2-CZ 4.01Å; Y46-F54 HydrophobicContact CG-CE1 4.06Å; Y46-F54 AromaticContact CZ-CE1 3.57Å; Y46-F54 AromaticContact CZ-CZ 3.67Å; Y46-L87 HydrophobicContact CE1-CD1 4.32Å; Y46-K89 WeakPolarHBondContact OH-CA 3.46Å; Y46-K92 VanDerWaalsContact CD1-C 3.42Å; Y46-K92 HydrophobicContact CD1-CB 4.05Å; Y46-K92 VanDerWaalsContact CD1-O 3.23Å; Y46-K92 WeakPolarHBondContact CD1-O 3.47Å; Y46-K92 HydrophobicContact CD2-CB 4.44Å; Y46-K92 HydrophobicContact CE1-CB 3.85Å; Y46-K92 HydrophobicContact CE2-CB 4.23Å; Y46-K92 HydrophobicContact CE2-CG 4.39Å; Y46-K92 HydrophobicContact CG-CB 4.34Å; Y46-K92 PolarHBondContact N-O 2.92Å; Y46-K92 WeakPolarHBondContact O-CB 3.41Å; Y46-K92 WeakPolarHBondContact O-CD 3.39Å; Y46-F94 AromaticContact CD1-CD1 3.81Å; Y46-F94 HydrophobicContact CD1-CD1 3.81Å; Y46-F94 AromaticContact CD1-CE1 3.93Å; Y46-F94 HydrophobicContact CD1-CE1 3.93Å; Y46-F94 HydrophobicContact CE1-CD1 4.27Å; Y46-A113 HydrophobicContact CD2-CB 4.37Å; Y46-A113 HydrophobicContact CG-CB 4.13Å
47T95.7Very high97.1Very high70 Ų7040.1 Ų40.143%0.42925%0.248SC..  trans-102.6-35.1-177.356.60000114K24 T49 K92K24-T47 HydrophobicContact CB-CG2 3.83Å; K24-T47 PolarHBondContact N-OG1 3.39Å; K24-T47 PolarHBondContact O-N 2.92Å; K24-T47 PolarHBondContact O-OG1 3.07Å; T47-T49 PolarHBondContact O-N 2.87Å; T47-K92 PolarHBondContact O-NZ 2.91Å
48D94.6Very high97.1Very high30 Ų3038.7 Ų38.716%0.1623%0.228CC..  trans-74.3122.1-175.4168.839.5000112.3E23 Y46 A50 S51E23-D48 HydrophobicContact CB-CB 4.31Å; E23-D48 HydrophobicContact CG-CB 3.87Å; Y46-D48 WeakPolarHBondContact CD2-O 3.38Å; Y46-D48 WeakPolarHBondContact CE2-O 3.47Å; D48-A50 VanDerWaalsContact C-N 3.31Å; D48-A50 WeakPolarHBondContact OD1-CB 3.28Å; D48-A50 PolarHBondContact OD1-N 2.81Å; D48-A50 PolarHBondContact OD2-N 2.02Å; D48-S51 WeakPolarHBondContact O-CB 3.17Å; D48-S51 PolarHBondContact O-OG 2.93Å; D48-S51 WeakPolarHBondContact OD2-CA 3.3Å; D48-S51 PolarHBondContact OD2-N 2.87Å; D48-S51 PolarHBondContact OD2-OG 2.93Å
49T92.8Very high97.1Very high102 Ų10237.7 Ų37.763%0.62622%0.221SC*.SBendtrans-74.3-20.4178450000114.1T47 S51 K92T47-T49 PolarHBondContact O-N 2.87Å; T49-S51 VanDerWaalsContact C-N 3.31Å; T49-K92 VanDerWaalsContact CG2-CE 3.44Å
50A94.7Very high97Very high74 Ų7436 Ų3661%0.61220%0.204SC*.SBendtrans-77.1-21.8-179.600000112.4D48 S52D48-A50 VanDerWaalsContact C-N 3.31Å; D48-A50 WeakPolarHBondContact OD1-CB 3.28Å; D48-A50 PolarHBondContact OD1-N 2.81Å; D48-A50 PolarHBondContact OD2-N 2.02Å; A50-S52 PolarHBondContact O-N 2.85Å
51S95.9Very high96.9Very high2 Ų240.5 Ų40.51%0.01424%0.241CC..  trans-46.3121.7177.6-66.80000111.9D48 T49 F54 S114D48-S51 WeakPolarHBondContact O-CB 3.17Å; D48-S51 PolarHBondContact O-OG 2.93Å; D48-S51 WeakPolarHBondContact OD2-CA 3.3Å; D48-S51 PolarHBondContact OD2-N 2.87Å; D48-S51 PolarHBondContact OD2-OG 2.93Å; T49-S51 VanDerWaalsContact C-N 3.31Å; S51-F54 WeakPolarHBondContact O-CZ 3.04Å; S51-S114 CarbonylContact C-O 3.55Å; S51-S114 WeakPolarHBondContact CA-O 2.93Å
52S97.2Very high96.8Very high50 Ų5042.2 Ų42.235%0.3527%0.271SS..  trans-120.3-11.9-170.372.70000113.5A50 R72 S73 S114A50-S52 PolarHBondContact O-N 2.85Å; S52-R72 WeakPolarHBondContact O-CA 3.01Å; S52-S73 WeakPolarHBondContact CA-OG 3.36Å; S52-S73 WeakPolarHBondContact O-CB 3.46Å; S52-S73 PolarHBondContact O-N 2.98Å; S52-S73 PolarHBondContact O-OG 2.94Å; S52-S114 CarbonylContact C-O 3.56Å; S52-S114 PolarHBondContact N-O 2.99Å
53Y98.1Very high96.8Very high47 Ų4746.8 Ų46.818%0.18429%0.29CS..EExtended strand (participates in β ladder)trans-138129.2-173.6179.7-124.2000111.1P55 D70 A113 S114Y53-P55 HydrophobicContact CD1-CG 4.03Å; Y53-P55 HydrophobicContact CE1-CB 3.8Å; Y53-P55 HydrophobicContact CE1-CG 3.58Å; Y53-D70 HydrophobicContact CD2-CB 4.27Å; Y53-D70 HydrophobicContact CE2-CB 3.44Å; Y53-D70 VanDerWaalsContact CE2-CB 3.44Å; Y53-D70 VanDerWaalsContact CE2-OD2 3.28Å; Y53-D70 WeakPolarHBondContact CE2-OD2 3.42Å; Y53-A113 WeakPolarHBondContact O-CA 3.19Å; Y53-S114 PolarHBondContact N-O 3.21Å; Y53-S114 PolarHBondContact O-N 2.86Å
54F98.2Very high96.8Very high0 Ų048.6 Ų48.60%031%0.307CS..EExtended strand (participates in β ladder)trans-130.581-172.8-54.1-89000110.8Y46 S51 D70 I71 L87 F94 A112 A113Y46-F54 HydrophobicContact CD1-CD1 4.46Å; Y46-F54 AromaticContact CD1-CE1 3.79Å; Y46-F54 HydrophobicContact CD1-CE1 3.79Å; Y46-F54 HydrophobicContact CD2-CE1 4.07Å; Y46-F54 HydrophobicContact CE1-CD1 4.41Å; Y46-F54 AromaticContact CE1-CE1 3.52Å; Y46-F54 HydrophobicContact CE1-CE1 3.52Å; Y46-F54 HydrophobicContact CE1-CZ 4.02Å; Y46-F54 AromaticContact CE2-CE1 3.84Å; Y46-F54 HydrophobicContact CE2-CE1 3.84Å; Y46-F54 HydrophobicContact CE2-CZ 4.01Å; Y46-F54 HydrophobicContact CG-CE1 4.06Å; Y46-F54 AromaticContact CZ-CE1 3.57Å; Y46-F54 AromaticContact CZ-CZ 3.67Å; S51-F54 WeakPolarHBondContact O-CZ 3.04Å; F54-D70 WeakPolarHBondContact O-CA 3.3Å; F54-I71 HydrophobicContact CB-CG2 3.79Å; F54-I71 HydrophobicContact CD2-CG2 4.21Å; F54-I71 HydrophobicContact CG-CG2 4.37Å; F54-I71 PolarHBondContact N-O 2.89Å; F54-I71 PolarHBondContact O-N 3.43Å; F54-I71 VanDerWaalsContact O-N 3.13Å; F54-L87 HydrophobicContact CD1-CD1 4.32Å; F54-L87 HydrophobicContact CD2-CD1 3.96Å; F54-L87 HydrophobicContact CD2-CD2 3.73Å; F54-L87 HydrophobicContact CD2-CG 4.49Å; F54-L87 HydrophobicContact CE1-CD1 4.17Å; F54-L87 HydrophobicContact CE2-CD1 3.79Å; F54-L87 HydrophobicContact CE2-CD2 3.55Å; F54-L87 HydrophobicContact CE2-CG 4.36Å; F54-L87 HydrophobicContact CG-CD1 4.23Å; F54-L87 HydrophobicContact CZ-CD1 3.91Å; F54-L87 HydrophobicContact CZ-CD2 4.39Å; F54-F94 HydrophobicContact CB-CD2 3.95Å; F54-F94 HydrophobicContact CB-CE2 4.01Å; F54-F94 HydrophobicContact CB-CG 4.41Å; F54-F94 AromaticContact CD1-CD1 3.92Å; F54-F94 HydrophobicContact CD1-CD1 3.92Å; F54-F94 HydrophobicContact CD1-CD2 4.41Å; F54-F94 AromaticContact CD1-CE1 3.93Å; F54-F94 HydrophobicContact CD1-CE1 3.93Å; F54-F94 HydrophobicContact CD1-CE2 4.38Å; F54-F94 HydrophobicContact CD1-CG 4.19Å; F54-F94 HydrophobicContact CD1-CZ 4.16Å; F54-F94 HydrophobicContact CE1-CD1 4.49Å; F54-A112 WeakPolarHBondContact CA-O 3.45Å; F54-A113 HydrophobicContact CD1-CB 3.73Å; F54-A113 HydrophobicContact CE1-CB 3.75Å
55P98.2Very high96.8Very high3 Ų352.6 Ų52.62%0.01933%0.328CS..EExtended strand (participates in β ladder)trans-81.5150.7179.632.7-35.2000112.7Y53 Y57 F67 D70 A112Y53-P55 HydrophobicContact CD1-CG 4.03Å; Y53-P55 HydrophobicContact CE1-CB 3.8Å; Y53-P55 HydrophobicContact CE1-CG 3.58Å; P55-Y57 HydrophobicContact CB-CE2 3.81Å; P55-Y57 HydrophobicContact CG-CE2 3.78Å; P55-F67 HydrophobicContact CB-CD2 4.37Å; P55-F67 HydrophobicContact CB-CE2 4.07Å; P55-D70 HydrophobicContact CB-CB 4.45Å; P55-A112 WeakPolarHBondContact CD-O 3.48Å; P55-A112 HydrophobicContact CG-CB 4.06Å; P55-A112 PolarHBondContact O-N 3.36Å; P55-A112 VanDerWaalsContact O-N 3.09Å
56W98.3Very high96.8Very high0 Ų055 Ų550%034%0.337CS..EExtended strand (participates in β ladder)trans-117.4139.3170.8-71.585.7000110.7I42 C44 V68 I69 F94 L96 F110 C111I42-W56 HydrophobicContact CB-CH2 4.07Å; I42-W56 HydrophobicContact CB-CZ3 4.07Å; I42-W56 HydrophobicContact CG2-CH2 3.9Å; I42-W56 HydrophobicContact CG2-CZ3 3.76Å; C44-W56 HydrophobicContact CB-CH2 4.38Å; C44-W56 HydrophobicContact CB-CZ2 4.42Å; C44-W56 WeakPolarHBondContact SG-CH2 3.14Å; W56-V68 PolarHBondContact O-N 3.33Å; W56-I69 HydrophobicContact CB-CG2 4.04Å; W56-I69 WeakPolarHBondContact CB-O 3.2Å; W56-I69 HydrophobicContact CG-CG2 4.44Å; W56-I69 PolarHBondContact N-O 3.09Å; W56-F94 AromaticContact CE2-CD2 3.85Å; W56-F94 AromaticContact CE2-CE2 3.9Å; W56-F94 AromaticContact CZ2-CD2 3.79Å; W56-F94 HydrophobicContact CZ2-CD2 3.79Å; W56-F94 AromaticContact CZ2-CE2 3.94Å; W56-F94 HydrophobicContact CZ2-CE2 3.94Å; W56-F94 AromaticContact NE1-CD2 3.53Å; W56-F94 AromaticContact NE1-CE2 3.79Å; W56-L96 HydrophobicContact CD2-CB 3.72Å; W56-L96 HydrophobicContact CD2-CD2 4.12Å; W56-L96 HydrophobicContact CD2-CG 4.42Å; W56-L96 HydrophobicContact CE3-CB 3.82Å; W56-L96 HydrophobicContact CE3-CD2 3.86Å; W56-L96 HydrophobicContact CE3-CG 4.46Å; W56-L96 HydrophobicContact CG-CB 4.39Å; W56-L96 HydrophobicContact CG-CD2 4.44Å; W56-L96 HydrophobicContact CH2-CB 3.8Å; W56-L96 HydrophobicContact CZ2-CB 3.74Å; W56-L96 HydrophobicContact CZ3-CB 3.85Å; W56-L96 HydrophobicContact CZ3-CD2 4.38Å; W56-F110 WeakPolarHBondContact CA-O 3.39Å; W56-C111 HydrophobicContact CD2-CB 3.98Å; W56-C111 HydrophobicContact CE3-CB 3.8Å; W56-C111 HydrophobicContact CH2-CB 3.75Å; W56-C111 HydrophobicContact CZ2-CB 3.87Å; W56-C111 HydrophobicContact CZ3-CB 3.7Å
57Y98.2Very high96.9Very high71 Ų7159.4 Ų59.428%0.27836%0.357SS..EExtended strand (participates in β ladder)trans-125.2150.4179.1-56-91.9000110.4P55 L65 H66 F67 Y109 F110P55-Y57 HydrophobicContact CB-CE2 3.81Å; P55-Y57 HydrophobicContact CG-CE2 3.78Å; Y57-L65 HydrophobicContact CD1-CD2 4.35Å; Y57-L65 HydrophobicContact CD1-CG 4.27Å; Y57-L65 HydrophobicContact CG-CD1 4.42Å; Y57-L65 HydrophobicContact CG-CD2 4.23Å; Y57-L65 HydrophobicContact CG-CG 4.23Å; Y57-H66 CarbonylContact C-O 3.59Å; Y57-H66 WeakPolarHBondContact CA-O 3.49Å; Y57-H66 WeakPolarHBondContact CB-O 2.89Å; Y57-F67 HydrophobicContact CD1-CB 4.32Å; Y57-F67 HydrophobicContact CE1-CB 4.27Å; Y57-F67 HydrophobicContact CE1-CD2 4.34Å; Y57-Y109 CarbonylContact O-C 3.54Å; Y57-Y109 VanDerWaalsContact O-CA 3.31Å; Y57-Y109 WeakPolarHBondContact O-CA 3.17Å; Y57-F110 PolarHBondContact N-O 2.94Å; Y57-F110 PolarHBondContact O-N 2.89Å
58K97.9Very high97Very high18 Ų1857.9 Ų57.98%0.07835%0.347CS..EExtended strand (participates in β ladder)trans-120.4139.2174.7180-172.7-171.6-160.80109.2E60 H66 V68 E104 A107 I108 Y109K58-E60 HydrophobicContact CD-CG 4.33Å; K58-E60 WeakPolarHBondContact CE-OE1 3.41Å; K58-E60 HydrophobicContact CG-CG 4.45Å; K58-E60 IonicContact NZ-OE1 3.34Å; K58-E60 PolarHBondContact NZ-OE1 2.82Å; K58-H66 PolarHBondContact N-O 2.93Å; K58-H66 PolarHBondContact O-CE1 3.45Å; K58-H66 PolarHBondContact O-N 3.34Å; K58-H66 PolarHBondContact O-ND1 2.83Å; K58-V68 HydrophobicContact CB-CG2 3.35Å; K58-E104 PolarHBondContact NZ-O 2.96Å; K58-A107 HydrophobicContact CD-CB 4.11Å; K58-A107 HydrophobicContact CG-CB 3.56Å; K58-I108 CarbonylContact C-O 3.59Å; K58-I108 WeakPolarHBondContact CA-O 3.28Å; K58-Y109 HydrophobicContact CB-CD1 4.18Å; K58-Y109 HydrophobicContact CB-CE1 3.97Å; K58-Y109 HydrophobicContact CD-CE1 4.19Å; K58-Y109 WeakPolarHBondContact CE-OH 3.45Å; K58-Y109 HydrophobicContact CG-CD1 4.48Å; K58-Y109 HydrophobicContact CG-CE1 4Å; K58-Y109 HydrophobicContact CG-CE2 4.44Å
59Q98.1Very high97.2Very high65 Ų6556.7 Ų56.730%0.30434%0.341SS..EExtended strand (participates in β ladder)trans-128.6108171.3-172.2175.632.800109.4K63 L65 A107 I108 F110Q59-K63 WeakPolarHBondContact CG-O 3.41Å; Q59-K63 PolarHBondContact NE2-O 3.18Å; Q59-L65 HydrophobicContact CB-CD1 3.94Å; Q59-A107 WeakPolarHBondContact O-CB 3.49Å; Q59-I108 HydrophobicContact CB-CB 4.47Å; Q59-I108 PolarHBondContact N-O 2.71Å; Q59-I108 PolarHBondContact O-N 2.77Å; Q59-F110 HydrophobicContact CB-CE2 3.92Å
60E96.9Very high97.4Very high41 Ų4153 Ų5319%0.19232%0.317CS..  trans-77.2155.2171.7-64.2173.1173.800109.9K58 G62 K63 A107K58-E60 HydrophobicContact CD-CG 4.33Å; K58-E60 WeakPolarHBondContact CE-OE1 3.41Å; K58-E60 HydrophobicContact CG-CG 4.45Å; K58-E60 IonicContact NZ-OE1 3.34Å; K58-E60 PolarHBondContact NZ-OE1 2.82Å; E60-G62 PolarHBondContact O-N 3.26Å; E60-K63 HydrophobicContact CB-CB 4.14Å; E60-K63 HydrophobicContact CB-CD 4.03Å; E60-K63 HydrophobicContact CB-CG 4.1Å; E60-K63 PolarHBondContact O-N 3.19Å; E60-K63 WeakPolarHBondContact OE2-CD 3.28Å; E60-K63 WeakPolarHBondContact OE2-CE 3.45Å; E60-K63 IonicContact OE2-NZ 3.64Å; E60-K63 PolarHBondContact OE2-NZ 3.03Å; E60-A107 HydrophobicContact CG-CB 4.14Å
61A94.7Very high97.6Very high103 Ų10349.4 Ų49.485%0.85129%0.288SS*.THydrogen-bonded Turntrans-54.9123.5-179.600000111.3K63A61-K63 PolarHBondContact O-N 3.32Å
62G96.2Very high97.7Very high93 Ų9355.2 Ų55.296%0.95931%0.309SS*.THydrogen-bonded Turntrans72.94.5-179.300000115.6E60E60-G62 PolarHBondContact O-N 3.26Å
63K97.3Very high97.7Very high124 Ų12454.4 Ų54.454%0.53930%0.303SS..SBendtrans-107.1165.5177.5-56.6-162.4-166.9167.10112.2Q59 E60 A61Q59-K63 WeakPolarHBondContact CG-O 3.41Å; Q59-K63 PolarHBondContact NE2-O 3.18Å; E60-K63 HydrophobicContact CB-CB 4.14Å; E60-K63 HydrophobicContact CB-CD 4.03Å; E60-K63 HydrophobicContact CB-CG 4.1Å; E60-K63 PolarHBondContact O-N 3.19Å; E60-K63 WeakPolarHBondContact OE2-CD 3.28Å; E60-K63 WeakPolarHBondContact OE2-CE 3.45Å; E60-K63 IonicContact OE2-NZ 3.64Å; E60-K63 PolarHBondContact OE2-NZ 3.03Å; A61-K63 PolarHBondContact O-N 3.32Å
64S97.6Very high97.6Very high94 Ų9458.5 Ų58.566%0.65733%0.329SS*.  trans-72.8155.2174.354.30000111.8H66S64-H66 PolarHBondContact O-N 3.23Å
65L97.8Very high97.6Very high84 Ų8461.2 Ų61.244%0.4435%0.345SS..  trans-64.4130.5169.6-170.270.2000109.5Y57 Q59 F110Y57-L65 HydrophobicContact CD1-CD2 4.35Å; Y57-L65 HydrophobicContact CD1-CG 4.27Å; Y57-L65 HydrophobicContact CG-CD1 4.42Å; Y57-L65 HydrophobicContact CG-CD2 4.23Å; Y57-L65 HydrophobicContact CG-CG 4.23Å; Q59-L65 HydrophobicContact CB-CD1 3.94Å; L65-F110 HydrophobicContact CD1-CD2 3.37Å; L65-F110 HydrophobicContact CD1-CE2 3.77Å; L65-F110 HydrophobicContact CD1-CG 4.27Å
66H98Very high97.6Very high76 Ų7666.3 Ų66.335%0.35237%0.372SS..EExtended strand (participates in β ladder)trans-134.9153.3175.962.4-84.3000111.7Y57 K58 S64Y57-H66 CarbonylContact C-O 3.59Å; Y57-H66 WeakPolarHBondContact CA-O 3.49Å; Y57-H66 WeakPolarHBondContact CB-O 2.89Å; K58-H66 PolarHBondContact N-O 2.93Å; K58-H66 PolarHBondContact O-CE1 3.45Å; K58-H66 PolarHBondContact O-N 3.34Å; K58-H66 PolarHBondContact O-ND1 2.83Å; S64-H66 PolarHBondContact O-N 3.23Å
67F98.2Very high97.6Very high101 Ų10174.4 Ų74.444%0.44340%0.403SS..EExtended strand (participates in β ladder)trans-70.2140.2177.6175.2-101000111.2P55 Y57 I69 D70P55-F67 HydrophobicContact CB-CD2 4.37Å; P55-F67 HydrophobicContact CB-CE2 4.07Å; Y57-F67 HydrophobicContact CD1-CB 4.32Å; Y57-F67 HydrophobicContact CE1-CB 4.27Å; Y57-F67 HydrophobicContact CE1-CD2 4.34Å; F67-I69 WeakPolarHBondContact CE2-O 3.46Å; F67-I69 VanDerWaalsContact CZ-C 3.42Å; F67-D70 HydrophobicContact CE2-CB 3.84Å; F67-D70 HydrophobicContact CZ-CB 3.81Å
68V97.5Very high97.7Very high38 Ų3875 Ų7523%0.2341%0.407CS..EExtended strand (participates in β ladder)trans-117.3-55.9-178.3-177.20000111.4W56 K58 L83W56-V68 PolarHBondContact O-N 3.33Å; K58-V68 HydrophobicContact CB-CG2 3.35Å; V68-L83 HydrophobicContact CG1-CD1 3.16Å
69I98.6Very high97.7Very high5 Ų579.8 Ų79.83%0.02643%0.429CS..EExtended strand (participates in β ladder)trans-161.9154.9-176-171.6161.6000108.9W56 F67 K78 L83 V85 L96W56-I69 HydrophobicContact CB-CG2 4.04Å; W56-I69 WeakPolarHBondContact CB-O 3.2Å; W56-I69 HydrophobicContact CG-CG2 4.44Å; W56-I69 PolarHBondContact N-O 3.09Å; F67-I69 WeakPolarHBondContact CE2-O 3.46Å; F67-I69 VanDerWaalsContact CZ-C 3.42Å; I69-K78 HydrophobicContact CD1-CG 4.38Å; I69-L83 HydrophobicContact CD1-CB 4.36Å; I69-V85 HydrophobicContact CB-CG2 4.27Å; I69-V85 HydrophobicContact CD1-CG2 4.02Å; I69-V85 HydrophobicContact CG1-CG2 3.9Å; I69-V85 HydrophobicContact CG2-CG2 3.44Å; I69-V85 VanDerWaalsContact CG2-CG2 3.44Å; I69-L96 HydrophobicContact CG2-CD1 3.79Å
70D98.2Very high97.7Very high23 Ų2379.5 Ų79.512%0.12343%0.434CS..EExtended strand (participates in β ladder)trans-128.8174.317361.217.1000110.5Y53 F54 P55 F67 K78Y53-D70 HydrophobicContact CD2-CB 4.27Å; Y53-D70 HydrophobicContact CE2-CB 3.44Å; Y53-D70 VanDerWaalsContact CE2-CB 3.44Å; Y53-D70 VanDerWaalsContact CE2-OD2 3.28Å; Y53-D70 WeakPolarHBondContact CE2-OD2 3.42Å; F54-D70 WeakPolarHBondContact O-CA 3.3Å; P55-D70 HydrophobicContact CB-CB 4.45Å; F67-D70 HydrophobicContact CE2-CB 3.84Å; F67-D70 HydrophobicContact CZ-CB 3.81Å; D70-K78 VanDerWaalsContact O-CD 3.27Å; D70-K78 WeakPolarHBondContact O-CD 3.38Å; D70-K78 IonicContact OD1-NZ 2.61Å; D70-K78 PolarHBondContact OD1-NZ 3.09Å
71I98.6Very high97.6Very high0 Ų086 Ų860%047%0.465CS..EExtended strand (participates in β ladder)trans-142.1147.9158.6-166.3164.8000109.6F54 V75 K78 V85 L87F54-I71 HydrophobicContact CB-CG2 3.79Å; F54-I71 HydrophobicContact CD2-CG2 4.21Å; F54-I71 HydrophobicContact CG-CG2 4.37Å; F54-I71 PolarHBondContact N-O 2.89Å; F54-I71 PolarHBondContact O-N 3.43Å; F54-I71 VanDerWaalsContact O-N 3.13Å; I71-V75 HydrophobicContact CD1-CB 4.46Å; I71-V75 HydrophobicContact CD1-CG1 4.25Å; I71-V75 VanDerWaalsContact CD1-O 3.23Å; I71-V75 WeakPolarHBondContact CD1-O 3.36Å; I71-V75 HydrophobicContact CG1-CB 4.17Å; I71-V75 HydrophobicContact CG1-CG1 4.34Å; I71-V75 WeakPolarHBondContact CG1-O 3.36Å; I71-K78 HydrophobicContact CB-CB 4.44Å; I71-K78 HydrophobicContact CD1-CB 4.05Å; I71-K78 HydrophobicContact CG1-CB 4.11Å; I71-V85 HydrophobicContact CB-CB 4.29Å; I71-V85 HydrophobicContact CB-CG1 3.91Å; I71-V85 HydrophobicContact CD1-CG1 4.46Å; I71-V85 HydrophobicContact CG2-CB 4.4Å; I71-V85 HydrophobicContact CG2-CG1 3.48Å; I71-V85 VanDerWaalsContact CG2-CG1 3.48Å; I71-L87 HydrophobicContact CD1-CB 4Å; I71-L87 HydrophobicContact CG2-CB 4.05Å; I71-L87 HydrophobicContact CG2-CD2 4.34Å
72R98.3Very high97.8Very high123 Ų12383.9 Ų83.946%0.46444%0.435SS..EExtended strand (participates in β ladder)trans-101.1150176.2-66.1-75.3177.2176.3-1.3109.2S52 N74 V75S52-R72 WeakPolarHBondContact O-CA 3.01Å; R72-N74 WeakPolarHBondContact CB-OD1 3.29Å; R72-N74 PolarHBondContact O-N 3.4Å; R72-V75 PolarHBondContact O-N 3.22Å; R72-V75 VanDerWaalsContact O-O 3.08Å
73S97.2Very high97.9Very high33 Ų3380.9 Ų80.923%0.23140%0.396CS..THydrogen-bonded Turntrans-62.7-9.5-174.561.10000117S52 V75 K89S52-S73 WeakPolarHBondContact CA-OG 3.36Å; S52-S73 WeakPolarHBondContact O-CB 3.46Å; S52-S73 PolarHBondContact O-N 2.98Å; S52-S73 PolarHBondContact O-OG 2.94Å; S73-V75 VanDerWaalsContact C-N 3.34Å; S73-K89 VanDerWaalsContact O-CD 3.29Å; S73-K89 WeakPolarHBondContact O-CD 3.39Å
74N96.7Very high98Very high134 Ų13475.8 Ų75.872%0.71738%0.376SS*.THydrogen-bonded Turntrans-924.5173.466.6-44.9000113R72R72-N74 WeakPolarHBondContact CB-OD1 3.29Å; R72-N74 PolarHBondContact O-N 3.4Å
75V97.9Very high98Very high56 Ų5671.3 Ų71.334%0.33934%0.344SS..  trans-133.8131.7-177.8-176.60000109I71 R72 S73 R77I71-V75 HydrophobicContact CD1-CB 4.46Å; I71-V75 HydrophobicContact CD1-CG1 4.25Å; I71-V75 VanDerWaalsContact CD1-O 3.23Å; I71-V75 WeakPolarHBondContact CD1-O 3.36Å; I71-V75 HydrophobicContact CG1-CB 4.17Å; I71-V75 HydrophobicContact CG1-CG1 4.34Å; I71-V75 WeakPolarHBondContact CG1-O 3.36Å; R72-V75 PolarHBondContact O-N 3.22Å; R72-V75 VanDerWaalsContact O-O 3.08Å; S73-V75 VanDerWaalsContact C-N 3.34Å; V75-R77 WeakPolarHBondContact CG1-O 3.39Å
76D98.1Very high98.1Very high111 Ų11170.3 Ų70.359%0.59434%0.339SS*.SBendtrans-94.9-15.9-178.5-58.6-26.8000112.9L86 L87D76-L86 WeakPolarHBondContact O-CA 3.1Å; D76-L87 PolarHBondContact O-N 3.17Å
77R98.6Very high98.1Very high169 Ų16967.1 Ų67.164%0.63833%0.325SS*.EExtended strand (participates in β ladder)trans-144.9129.6177.1-179.9175.278172.46112.1V75 T84 V85 L86V75-R77 WeakPolarHBondContact CG1-O 3.39Å; R77-T84 HydrophobicContact CG-CG2 4Å; R77-V85 WeakPolarHBondContact CA-O 3.29Å; R77-L86 HydrophobicContact CB-CD2 3.84Å; R77-L86 HydrophobicContact CG-CD2 3.61Å
78K98.6Very high98.1Very high84 Ų8466.1 Ų66.137%0.36532%0.324SS..EExtended strand (participates in β ladder)trans-130.5133.9169.6176.8161.7161.9-1750110.2I69 D70 I71 T84 V85I69-K78 HydrophobicContact CD1-CG 4.38Å; D70-K78 VanDerWaalsContact O-CD 3.27Å; D70-K78 WeakPolarHBondContact O-CD 3.38Å; D70-K78 IonicContact OD1-NZ 2.61Å; D70-K78 PolarHBondContact OD1-NZ 3.09Å; I71-K78 HydrophobicContact CB-CB 4.44Å; I71-K78 HydrophobicContact CD1-CB 4.05Å; I71-K78 HydrophobicContact CG1-CB 4.11Å; K78-T84 CarbonylContact O-C 3.49Å; K78-T84 WeakPolarHBondContact O-CA 3.49Å; K78-V85 PolarHBondContact N-O 3.25Å; K78-V85 PolarHBondContact O-N 2.93Å
79Q98.4Very high98Very high119 Ų11968.3 Ų68.356%0.55633%0.331SS*.EExtended strand (participates in β ladder)trans-125.2139.1-178.8-178.9168.42.200110.5Q81 L83 T84Q79-Q81 PolarHBondContact NE2-O 2.94Å; Q79-L83 CarbonylContact C-O 3.59Å; Q79-L83 WeakPolarHBondContact CA-O 3.33Å; Q79-T84 HydrophobicContact CB-CG2 4.47Å; Q79-T84 WeakPolarHBondContact CG-OG1 3.29Å
80S97.8Very high97.8Very high58 Ų5877.7 Ų77.741%0.40637%0.371SS..EExtended strand (participates in β ladder)trans-140.7113.9170.8-174.70000108.7R82 L83S80-R82 PolarHBondContact O-N 2.87Å; S80-L83 PolarHBondContact N-O 3.28Å; S80-L83 WeakPolarHBondContact O-CB 3.23Å; S80-L83 PolarHBondContact O-N 3.33Å
81Q96.3Very high97.8Very high179 Ų17979 Ų7984%0.83639%0.385SS*.THydrogen-bonded Turntrans52.1-120.7-176.8-54-177.1-71.100111.8Q79 L83Q79-Q81 PolarHBondContact NE2-O 2.94Å; Q81-L83 VanDerWaalsContact C-N 3.32Å
82R97.7Very high97.7Very high58 Ų5882.3 Ų82.322%0.21940%0.399CS..THydrogen-bonded Turntrans-81.6-6.2178.6-62.5-169.7-62.197.9-3.7113.7S80 I98 T99 A100 D105S80-R82 PolarHBondContact O-N 2.87Å; R82-I98 WeakPolarHBondContact O-CA 3.44Å; R82-T99 WeakPolarHBondContact CB-O 3.46Å; R82-T99 WeakPolarHBondContact CD-O 3.02Å; R82-T99 PolarHBondContact NH1-O 3Å; R82-T99 VanDerWaalsContact NH1-O 3.12Å; R82-T99 PolarHBondContact O-N 2.97Å; R82-T99 PolarHBondContact O-OG1 2.94Å; R82-A100 PolarHBondContact NH1-O 3.29Å; R82-D105 IonicContact CZ-OD1 2.72Å; R82-D105 IonicContact CZ-OD2 2.65Å; R82-D105 IonicContact NH1-OD1 2.58Å; R82-D105 IonicContact NH1-OD2 2.87Å; R82-D105 PolarHBondContact NH1-OD2 2.61Å; R82-D105 IonicContact NH2-OD1 2.74Å; R82-D105 PolarHBondContact NH2-OD1 3.22Å; R82-D105 IonicContact NH2-OD2 3.72Å; R82-D105 PolarHBondContact NH2-OD2 3.38Å; R82-D105 VanDerWaalsContact NH2-OD2 3.1Å
83L98.5Very high97.7Very high29 Ų2981.8 Ų81.815%0.15240%0.397CS..EExtended strand (participates in β ladder)trans-102.1133.2-176.6-57-178.3000111.2V68 I69 Q79 S80 Q81 L96 H97 I98V68-L83 HydrophobicContact CG1-CD1 3.16Å; I69-L83 HydrophobicContact CD1-CB 4.36Å; Q79-L83 CarbonylContact C-O 3.59Å; Q79-L83 WeakPolarHBondContact CA-O 3.33Å; S80-L83 PolarHBondContact N-O 3.28Å; S80-L83 WeakPolarHBondContact O-CB 3.23Å; S80-L83 PolarHBondContact O-N 3.33Å; Q81-L83 VanDerWaalsContact C-N 3.32Å; L83-L96 HydrophobicContact CB-CD1 4.38Å; L83-L96 HydrophobicContact CD2-CD1 4.46Å; L83-H97 CarbonylContact C-O 3.54Å; L83-H97 WeakPolarHBondContact CA-O 3.18Å; L83-I98 HydrophobicContact CD2-CB 4.08Å; L83-I98 HydrophobicContact CD2-CD1 4.14Å; L83-I98 HydrophobicContact CD2-CG1 3.64Å; L83-I98 HydrophobicContact CD2-CG2 3.85Å
84T98.7Very high97.7Very high17 Ų1780.4 Ų80.410%0.10439%0.387CS..EExtended strand (participates in β ladder)trans-131.7129.4173.3-58.10000109.7R77 K78 Q79 L86 H97R77-T84 HydrophobicContact CG-CG2 4Å; K78-T84 CarbonylContact O-C 3.49Å; K78-T84 WeakPolarHBondContact O-CA 3.49Å; Q79-T84 HydrophobicContact CB-CG2 4.47Å; Q79-T84 WeakPolarHBondContact CG-OG1 3.29Å; T84-L86 HydrophobicContact CG2-CD2 4.02Å; T84-L86 HydrophobicContact CG2-CG 4.46Å; T84-H97 PolarHBondContact N-O 3.48Å; T84-H97 PolarHBondContact O-N 3.13Å
85V98.7Very high97.8Very high0 Ų074.6 Ų74.60%036%0.357CS..EExtended strand (participates in β ladder)trans-102.9130.4169.5-174.80000108.9I69 I71 R77 K78 S95 L96I69-V85 HydrophobicContact CB-CG2 4.27Å; I69-V85 HydrophobicContact CD1-CG2 4.02Å; I69-V85 HydrophobicContact CG1-CG2 3.9Å; I69-V85 HydrophobicContact CG2-CG2 3.44Å; I69-V85 VanDerWaalsContact CG2-CG2 3.44Å; I71-V85 HydrophobicContact CB-CB 4.29Å; I71-V85 HydrophobicContact CB-CG1 3.91Å; I71-V85 HydrophobicContact CD1-CG1 4.46Å; I71-V85 HydrophobicContact CG2-CB 4.4Å; I71-V85 HydrophobicContact CG2-CG1 3.48Å; I71-V85 VanDerWaalsContact CG2-CG1 3.48Å; R77-V85 WeakPolarHBondContact CA-O 3.29Å; K78-V85 PolarHBondContact N-O 3.25Å; K78-V85 PolarHBondContact O-N 2.93Å; V85-S95 VanDerWaalsContact CA-O 3.25Å; V85-S95 WeakPolarHBondContact CA-O 3.38Å; V85-L96 HydrophobicContact CG2-CD1 4.02Å
86L98.7Very high97.8Very high64 Ų6471.9 Ų71.934%0.33534%0.341SS..EExtended strand (participates in β ladder)trans-110.7140.2170.3-57.2-179.5000109.3D76 R77 T84 F94 S95D76-L86 WeakPolarHBondContact O-CA 3.1Å; R77-L86 HydrophobicContact CB-CD2 3.84Å; R77-L86 HydrophobicContact CG-CD2 3.61Å; T84-L86 HydrophobicContact CG2-CD2 4.02Å; T84-L86 HydrophobicContact CG2-CG 4.46Å; L86-F94 CarbonylContact O-C 3.59Å; L86-F94 WeakPolarHBondContact O-CA 3.31Å; L86-F94 VanDerWaalsContact O-CB 3.29Å; L86-F94 WeakPolarHBondContact O-CB 3.48Å; L86-S95 PolarHBondContact N-O 2.75Å; L86-S95 PolarHBondContact O-N 2.78Å
87L98.7Very high97.8Very high8 Ų869.1 Ų69.14%0.04232%0.324CS..EExtended strand (participates in β ladder)trans-126125.6176.8174.864.4000109.7Y46 F54 I71 D76 K89 F94Y46-L87 HydrophobicContact CE1-CD1 4.32Å; F54-L87 HydrophobicContact CD1-CD1 4.32Å; F54-L87 HydrophobicContact CD2-CD1 3.96Å; F54-L87 HydrophobicContact CD2-CD2 3.73Å; F54-L87 HydrophobicContact CD2-CG 4.49Å; F54-L87 HydrophobicContact CE1-CD1 4.17Å; F54-L87 HydrophobicContact CE2-CD1 3.79Å; F54-L87 HydrophobicContact CE2-CD2 3.55Å; F54-L87 HydrophobicContact CE2-CG 4.36Å; F54-L87 HydrophobicContact CG-CD1 4.23Å; F54-L87 HydrophobicContact CZ-CD1 3.91Å; F54-L87 HydrophobicContact CZ-CD2 4.39Å; I71-L87 HydrophobicContact CD1-CB 4Å; I71-L87 HydrophobicContact CG2-CB 4.05Å; I71-L87 HydrophobicContact CG2-CD2 4.34Å; D76-L87 PolarHBondContact O-N 3.17Å; L87-K89 HydrophobicContact CD1-CG 4.21Å; L87-K89 HydrophobicContact CD2-CD 4.42Å; L87-K89 HydrophobicContact CD2-CG 3.88Å; L87-K89 HydrophobicContact CG-CG 3.94Å; L87-F94 HydrophobicContact CD1-CB 3.87Å
88D97.8Very high97.8Very high81 Ų8161.3 Ų61.343%0.43330%0.295SS..EExtended strand (participates in β ladder)trans-117.396.1166.7-176.9-17.8000108.6K90 A91 K92 R93D88-K90 VanDerWaalsContact C-N 3.28Å; D88-K90 PolarHBondContact O-N 2.85Å; D88-K90 WeakPolarHBondContact OD1-CB 3.25Å; D88-K90 PolarHBondContact OD1-N 2.83Å; D88-A91 HydrophobicContact CB-CB 4.14Å; D88-A91 VanDerWaalsContact CG-CB 3.42Å; D88-A91 PolarHBondContact O-N 2.89Å; D88-A91 PolarHBondContact OD1-N 3.19Å; D88-A91 VanDerWaalsContact OD2-CB 3.31Å; D88-A91 WeakPolarHBondContact OD2-CB 3.26Å; D88-K92 WeakPolarHBondContact O-CA 3.37Å; D88-K92 PolarHBondContact O-N 3.03Å; D88-R93 CarbonylContact C-O 3.49Å; D88-R93 PolarHBondContact N-O 3.42Å; D88-R93 PolarHBondContact O-N 2.99Å
89K95.8Very high97.8Very high84 Ų8460 Ų6037%0.36529%0.294SS..THydrogen-bonded Turntrans-65.5-31.5179.2-71.2-16771.9-179.10113.4Y46 S73 L87 K92Y46-K89 WeakPolarHBondContact OH-CA 3.46Å; S73-K89 VanDerWaalsContact O-CD 3.29Å; S73-K89 WeakPolarHBondContact O-CD 3.39Å; L87-K89 HydrophobicContact CD1-CG 4.21Å; L87-K89 HydrophobicContact CD2-CD 4.42Å; L87-K89 HydrophobicContact CD2-CG 3.88Å; L87-K89 HydrophobicContact CG-CG 3.94Å; K89-K92 PolarHBondContact O-N 3.47Å
90K95.6Very high97.8Very high202 Ų20256.7 Ų56.788%0.87829%0.287SS*.THydrogen-bonded Turntrans-71-41.8-177.6-175.4-178.9177.8-176.60110D88 K92D88-K90 VanDerWaalsContact C-N 3.28Å; D88-K90 PolarHBondContact O-N 2.85Å; D88-K90 WeakPolarHBondContact OD1-CB 3.25Å; D88-K90 PolarHBondContact OD1-N 2.83Å; K90-K92 VanDerWaalsContact C-N 3.26Å
91A96.8Very high97.8Very high50 Ų5054.4 Ų54.441%0.41327%0.271SS..THydrogen-bonded Turntrans-80.4-7174.100000113.5D88 R93D88-A91 HydrophobicContact CB-CB 4.14Å; D88-A91 VanDerWaalsContact CG-CB 3.42Å; D88-A91 PolarHBondContact O-N 2.89Å; D88-A91 PolarHBondContact OD1-N 3.19Å; D88-A91 VanDerWaalsContact OD2-CB 3.31Å; D88-A91 WeakPolarHBondContact OD2-CB 3.26Å; A91-R93 VanDerWaalsContact C-N 3.32Å; A91-R93 HydrophobicContact CB-CB 4.37Å; A91-R93 HydrophobicContact CB-CG 4.33Å; A91-R93 WeakPolarHBondContact O-CG 3.36Å; A91-R93 PolarHBondContact O-N 3.46Å
92K96.8Very high97.9Very high69 Ų6950.1 Ų50.130%0.325%0.251SS..THydrogen-bonded Turntrans51.748.6-172-53.9-176.8-177.9-177.30112.7T45 Y46 T47 T49 D88 K89 K90T45-K92 WeakPolarHBondContact CA-O 3.44Å; Y46-K92 VanDerWaalsContact CD1-C 3.42Å; Y46-K92 HydrophobicContact CD1-CB 4.05Å; Y46-K92 VanDerWaalsContact CD1-O 3.23Å; Y46-K92 WeakPolarHBondContact CD1-O 3.47Å; Y46-K92 HydrophobicContact CD2-CB 4.44Å; Y46-K92 HydrophobicContact CE1-CB 3.85Å; Y46-K92 HydrophobicContact CE2-CB 4.23Å; Y46-K92 HydrophobicContact CE2-CG 4.39Å; Y46-K92 HydrophobicContact CG-CB 4.34Å; Y46-K92 PolarHBondContact N-O 2.92Å; Y46-K92 WeakPolarHBondContact O-CB 3.41Å; Y46-K92 WeakPolarHBondContact O-CD 3.39Å; T47-K92 PolarHBondContact O-NZ 2.91Å; T49-K92 VanDerWaalsContact CG2-CE 3.44Å; D88-K92 WeakPolarHBondContact O-CA 3.37Å; D88-K92 PolarHBondContact O-N 3.03Å; K89-K92 PolarHBondContact O-N 3.47Å; K90-K92 VanDerWaalsContact C-N 3.26Å
93R97.6Very high97.8Very high112 Ų11250.6 Ų50.642%0.42326%0.262SS..EExtended strand (participates in β ladder)trans-131.9147.1-176-74.5172.874.3149.25.1110.7C44 T45 D88 A91C44-R93 CarbonylContact O-C 3.52Å; C44-R93 VanDerWaalsContact O-CA 3.29Å; C44-R93 WeakPolarHBondContact O-CA 3.43Å; T45-R93 HydrophobicContact CG2-CG 3.55Å; D88-R93 CarbonylContact C-O 3.49Å; D88-R93 PolarHBondContact N-O 3.42Å; D88-R93 PolarHBondContact O-N 2.99Å; A91-R93 VanDerWaalsContact C-N 3.32Å; A91-R93 HydrophobicContact CB-CB 4.37Å; A91-R93 HydrophobicContact CB-CG 4.33Å; A91-R93 WeakPolarHBondContact O-CG 3.36Å; A91-R93 PolarHBondContact O-N 3.46Å
94F98Very high97.7Very high4 Ų455 Ų552%0.01828%0.281CS..EExtended strand (participates in β ladder)trans-148.3150.3171.161.6-70.8000109.5V25 C44 Y46 F54 W56 L86 L87 C111 A112V25-F94 HydrophobicContact CG1-CE1 4.49Å; V25-F94 HydrophobicContact CG1-CZ 4.28Å; C44-F94 HydrophobicContact CB-CD1 3.92Å; C44-F94 HydrophobicContact CB-CD2 4.31Å; C44-F94 HydrophobicContact CB-CE1 3.5Å; C44-F94 HydrophobicContact CB-CE2 3.97Å; C44-F94 HydrophobicContact CB-CG 4.29Å; C44-F94 HydrophobicContact CB-CZ 3.54Å; C44-F94 PolarHBondContact N-O 3.31Å; C44-F94 PolarHBondContact O-N 3.09Å; C44-F94 VanDerWaalsContact O-O 3.13Å; Y46-F94 AromaticContact CD1-CD1 3.81Å; Y46-F94 HydrophobicContact CD1-CD1 3.81Å; Y46-F94 AromaticContact CD1-CE1 3.93Å; Y46-F94 HydrophobicContact CD1-CE1 3.93Å; Y46-F94 HydrophobicContact CE1-CD1 4.27Å; F54-F94 HydrophobicContact CB-CD2 3.95Å; F54-F94 HydrophobicContact CB-CE2 4.01Å; F54-F94 HydrophobicContact CB-CG 4.41Å; F54-F94 AromaticContact CD1-CD1 3.92Å; F54-F94 HydrophobicContact CD1-CD1 3.92Å; F54-F94 HydrophobicContact CD1-CD2 4.41Å; F54-F94 AromaticContact CD1-CE1 3.93Å; F54-F94 HydrophobicContact CD1-CE1 3.93Å; F54-F94 HydrophobicContact CD1-CE2 4.38Å; F54-F94 HydrophobicContact CD1-CG 4.19Å; F54-F94 HydrophobicContact CD1-CZ 4.16Å; F54-F94 HydrophobicContact CE1-CD1 4.49Å; W56-F94 AromaticContact CE2-CD2 3.85Å; W56-F94 AromaticContact CE2-CE2 3.9Å; W56-F94 AromaticContact CZ2-CD2 3.79Å; W56-F94 HydrophobicContact CZ2-CD2 3.79Å; W56-F94 AromaticContact CZ2-CE2 3.94Å; W56-F94 HydrophobicContact CZ2-CE2 3.94Å; W56-F94 AromaticContact NE1-CD2 3.53Å; W56-F94 AromaticContact NE1-CE2 3.79Å; L86-F94 CarbonylContact O-C 3.59Å; L86-F94 WeakPolarHBondContact O-CA 3.31Å; L86-F94 VanDerWaalsContact O-CB 3.29Å; L86-F94 WeakPolarHBondContact O-CB 3.48Å; L87-F94 HydrophobicContact CD1-CB 3.87Å; F94-C111 HydrophobicContact CE2-CB 3.57Å; F94-C111 HydrophobicContact CZ-CB 3.71Å; F94-A112 WeakPolarHBondContact CZ-O 3.49Å
95S98.2Very high97.6Very high12 Ų1255.3 Ų55.38%0.08428%0.283CS..EExtended strand (participates in β ladder)trans-137.2146.5-174.259.90000111.8I42 V85 L86 H97I42-S95 CarbonylContact O-C 3.58Å; I42-S95 WeakPolarHBondContact O-CA 3.48Å; I42-S95 WeakPolarHBondContact O-CB 3.4Å; V85-S95 VanDerWaalsContact CA-O 3.25Å; V85-S95 WeakPolarHBondContact CA-O 3.38Å; L86-S95 PolarHBondContact N-O 2.75Å; L86-S95 PolarHBondContact O-N 2.78Å; S95-H97 PolarHBondContact OG-CD2 2.95Å; S95-H97 VanDerWaalsContact OG-CD2 3.25Å; S95-H97 PolarHBondContact OG-NE2 2.87Å
96L98.4Very high97.5Very high0 Ų059.9 Ų59.90%031%0.314CS..EExtended strand (participates in β ladder)trans-102121.8168.6178.965.1000108.8V41 I42 W56 I69 L83 V85 I98 Y109V41-L96 CarbonylContact C-O 3.59Å; V41-L96 WeakPolarHBondContact CA-O 3.45Å; I42-L96 HydrophobicContact CB-CB 4.44Å; I42-L96 PolarHBondContact N-O 2.99Å; I42-L96 PolarHBondContact O-N 3.32Å; W56-L96 HydrophobicContact CD2-CB 3.72Å; W56-L96 HydrophobicContact CD2-CD2 4.12Å; W56-L96 HydrophobicContact CD2-CG 4.42Å; W56-L96 HydrophobicContact CE3-CB 3.82Å; W56-L96 HydrophobicContact CE3-CD2 3.86Å; W56-L96 HydrophobicContact CE3-CG 4.46Å; W56-L96 HydrophobicContact CG-CB 4.39Å; W56-L96 HydrophobicContact CG-CD2 4.44Å; W56-L96 HydrophobicContact CH2-CB 3.8Å; W56-L96 HydrophobicContact CZ2-CB 3.74Å; W56-L96 HydrophobicContact CZ3-CB 3.85Å; W56-L96 HydrophobicContact CZ3-CD2 4.38Å; I69-L96 HydrophobicContact CG2-CD1 3.79Å; L83-L96 HydrophobicContact CB-CD1 4.38Å; L83-L96 HydrophobicContact CD2-CD1 4.46Å; V85-L96 HydrophobicContact CG2-CD1 4.02Å; L96-I98 HydrophobicContact CD2-CD1 4.47Å; L96-I98 HydrophobicContact CG-CG1 4.3Å; L96-Y109 HydrophobicContact CD2-CD1 3.5Å; L96-Y109 HydrophobicContact CD2-CE1 3.83Å; L96-Y109 HydrophobicContact CD2-CG 4.31Å
97H98.5Very high97.4Very high52 Ų5258.5 Ų58.524%0.24131%0.312CS..EExtended strand (participates in β ladder)trans-106.7130.5174.8-68.8-121.1000108.8A40 V41 L83 T84 S95A40-H97 WeakPolarHBondContact O-CA 3.34Å; V41-H97 WeakPolarHBondContact CG2-ND1 3.43Å; L83-H97 CarbonylContact C-O 3.54Å; L83-H97 WeakPolarHBondContact CA-O 3.18Å; T84-H97 PolarHBondContact N-O 3.48Å; T84-H97 PolarHBondContact O-N 3.13Å; S95-H97 PolarHBondContact OG-CD2 2.95Å; S95-H97 VanDerWaalsContact OG-CD2 3.25Å; S95-H97 PolarHBondContact OG-NE2 2.87Å
98I98.4Very high97.3Very high5 Ų562.7 Ų62.73%0.02633%0.334CS..EExtended strand (participates in β ladder)trans-118.5116.4175.4-46.2-174.6000106.7S39 A40 R82 L83 L96 T101 Y109S39-I98 CarbonylContact C-O 3.56Å; S39-I98 VanDerWaalsContact CA-O 3.25Å; S39-I98 WeakPolarHBondContact CA-O 3.23Å; A40-I98 HydrophobicContact CB-CB 4.32Å; A40-I98 PolarHBondContact N-O 2.88Å; A40-I98 PolarHBondContact O-N 3.01Å; R82-I98 WeakPolarHBondContact O-CA 3.44Å; L83-I98 HydrophobicContact CD2-CB 4.08Å; L83-I98 HydrophobicContact CD2-CD1 4.14Å; L83-I98 HydrophobicContact CD2-CG1 3.64Å; L83-I98 HydrophobicContact CD2-CG2 3.85Å; L96-I98 HydrophobicContact CD2-CD1 4.47Å; L96-I98 HydrophobicContact CG-CG1 4.3Å; I98-T101 HydrophobicContact CB-CG2 4.1Å; I98-T101 HydrophobicContact CG2-CG2 3.84Å; I98-Y109 HydrophobicContact CD1-CE1 4.08Å; I98-Y109 HydrophobicContact CD1-CE2 4.18Å
99T98.3Very high97.3Very high57 Ų5759.7 Ų59.735%0.3532%0.317SS..  trans-96.1155.7175.960.30000110.8R82 T101R82-T99 WeakPolarHBondContact CB-O 3.46Å; R82-T99 WeakPolarHBondContact CD-O 3.02Å; R82-T99 PolarHBondContact NH1-O 3Å; R82-T99 VanDerWaalsContact NH1-O 3.12Å; R82-T99 PolarHBondContact O-N 2.97Å; R82-T99 PolarHBondContact O-OG1 2.94Å; T99-T101 VanDerWaalsContact C-N 3.31Å; T99-T101 PolarHBondContact O-N 2.96Å
100A98Very high97.3Very high50 Ų5059.2 Ų59.241%0.41332%0.315SS..SBendtrans46.357.3-179.900000111.1G37 R82G37-A100 WeakPolarHBondContact O-CA 3.19Å; R82-A100 PolarHBondContact NH1-O 3.29Å
101T98.3Very high97.4Very high9 Ų950.3 Ų50.36%0.05528%0.278CS..  trans-57.4141-173.547.50000111.6V34 R35 E36 G37 D38 A40 I98 T99 D105V34-T101 HydrophobicContact CG2-CG2 4.13Å; R35-T101 PolarHBondContact O-OG1 2.93Å; R35-T101 VanDerWaalsContact O-OG1 3.05Å; E36-T101 WeakPolarHBondContact CG-O 3.1Å; G37-T101 PolarHBondContact N-O 2.79Å; D38-T101 WeakPolarHBondContact O-CB 3.43Å; D38-T101 VanDerWaalsContact O-CG2 3.31Å; D38-T101 WeakPolarHBondContact O-CG2 3.05Å; D38-T101 PolarHBondContact O-N 3.49Å; D38-T101 PolarHBondContact O-OG1 3.4Å; A40-T101 HydrophobicContact CB-CG2 3.9Å; I98-T101 HydrophobicContact CB-CG2 4.1Å; I98-T101 HydrophobicContact CG2-CG2 3.84Å; T99-T101 VanDerWaalsContact C-N 3.31Å; T99-T101 PolarHBondContact O-N 2.96Å; T101-D105 WeakPolarHBondContact CA-OD2 3.5Å
102Q98Very high97.4Very high89 Ų8949.7 Ų49.742%0.41627%0.272SS..  trans-120157.7-178.1-58.5177.2-33.600109.7E104 D105Q102-E104 VanDerWaalsContact CB-OE2 3.25Å; Q102-E104 WeakPolarHBondContact CB-OE2 3.44Å; Q102-E104 PolarHBondContact O-N 2.78Å; Q102-E104 VanDerWaalsContact O-N 3.1Å; Q102-D105 PolarHBondContact N-OD2 2.83Å; Q102-D105 WeakPolarHBondContact O-CB 3.41Å; Q102-D105 PolarHBondContact O-N 2.79Å
103P96.5Very high97.5Very high69 Ų6947.1 Ų47.145%0.44826%0.264SS..G310 helixtrans-51.6-35176.4-28.737000113.4D105 S106P103-D105 PolarHBondContact O-N 3.35Å; P103-S106 WeakPolarHBondContact O-CB 3.38Å; P103-S106 PolarHBondContact O-N 3.46Å; P103-S106 VanDerWaalsContact O-N 3.1Å; P103-S106 PolarHBondContact O-OG 2.88Å
104E95.7Very high97.3Very high121 Ų12145.7 Ų45.757%0.56527%0.271SS*.G310 helixtrans-66.6-18.6178.2-59.672.5-155.800113.4K58 Q102 S106K58-E104 PolarHBondContact NZ-O 2.96Å; Q102-E104 VanDerWaalsContact CB-OE2 3.25Å; Q102-E104 WeakPolarHBondContact CB-OE2 3.44Å; Q102-E104 PolarHBondContact O-N 2.78Å; Q102-E104 VanDerWaalsContact O-N 3.1Å; E104-S106 PolarHBondContact O-N 2.76Å
105D96.9Very high97.3Very high24 Ų2447.8 Ų47.813%0.12828%0.284CS..G310 helixtrans-74.7-9.2174.4-61.3-36.8000112.1R82 T101 Q102 P103 A107 Y109R82-D105 IonicContact CZ-OD1 2.72Å; R82-D105 IonicContact CZ-OD2 2.65Å; R82-D105 IonicContact NH1-OD1 2.58Å; R82-D105 IonicContact NH1-OD2 2.87Å; R82-D105 PolarHBondContact NH1-OD2 2.61Å; R82-D105 IonicContact NH2-OD1 2.74Å; R82-D105 PolarHBondContact NH2-OD1 3.22Å; R82-D105 IonicContact NH2-OD2 3.72Å; R82-D105 PolarHBondContact NH2-OD2 3.38Å; R82-D105 VanDerWaalsContact NH2-OD2 3.1Å; T101-D105 WeakPolarHBondContact CA-OD2 3.5Å; Q102-D105 PolarHBondContact N-OD2 2.83Å; Q102-D105 WeakPolarHBondContact O-CB 3.41Å; Q102-D105 PolarHBondContact O-N 2.79Å; P103-D105 PolarHBondContact O-N 3.35Å; D105-A107 PolarHBondContact O-N 3.01Å; D105-Y109 WeakPolarHBondContact O-CE2 3.29Å; D105-Y109 PolarHBondContact O-OH 3.13Å
106S96.7Very high97.2Very high95 Ų9549.6 Ų49.666%0.66429%0.294SS*.  trans-68.1100.7177.8-55.50000111.1P103 E104P103-S106 WeakPolarHBondContact O-CB 3.38Å; P103-S106 PolarHBondContact O-N 3.46Å; P103-S106 VanDerWaalsContact O-N 3.1Å; P103-S106 PolarHBondContact O-OG 2.88Å; E104-S106 PolarHBondContact O-N 2.76Å
107A97.1Very high97.1Very high36 Ų3652.4 Ų52.430%0.29831%0.31SS..SBendtrans-161173.5-175.500000111.6K58 Q59 E60 D105 Y109K58-A107 HydrophobicContact CD-CB 4.11Å; K58-A107 HydrophobicContact CG-CB 3.56Å; Q59-A107 WeakPolarHBondContact O-CB 3.49Å; E60-A107 HydrophobicContact CG-CB 4.14Å; D105-A107 PolarHBondContact O-N 3.01Å; A107-Y109 HydrophobicContact CB-CD2 4.48Å; A107-Y109 HydrophobicContact CB-CE2 4.01Å
108I96.8Very high97.1Very high96 Ų9652.4 Ų52.449%0.49232%0.315SS..EExtended strand (participates in β ladder)trans-86.4130.1165.9-54.3174000107.9K58 Q59 F110K58-I108 CarbonylContact C-O 3.59Å; K58-I108 WeakPolarHBondContact CA-O 3.28Å; Q59-I108 HydrophobicContact CB-CB 4.47Å; Q59-I108 PolarHBondContact N-O 2.71Å; Q59-I108 PolarHBondContact O-N 2.77Å; I108-F110 HydrophobicContact CB-CE2 3.98Å; I108-F110 HydrophobicContact CB-CZ 4.34Å; I108-F110 HydrophobicContact CG2-CD2 4.02Å; I108-F110 HydrophobicContact CG2-CE1 4.07Å; I108-F110 HydrophobicContact CG2-CE2 3.39Å; I108-F110 HydrophobicContact CG2-CZ 3.42Å; I108-F110 VanDerWaalsContact CG2-CZ 3.42Å
109Y97.3Very high97Very high18 Ų1855.4 Ų55.47%0.07133%0.333CS..EExtended strand (participates in β ladder)trans-111.6132.3174.8-71.8-98.1000109.9Q27 I42 Y57 K58 L96 I98 D105 A107Q27-Y109 PolarHBondContact NE2-O 3.09Å; I42-Y109 HydrophobicContact CD1-CD1 4.43Å; I42-Y109 HydrophobicContact CD1-CD2 3.75Å; I42-Y109 HydrophobicContact CD1-CG 3.68Å; Y57-Y109 CarbonylContact O-C 3.54Å; Y57-Y109 VanDerWaalsContact O-CA 3.31Å; Y57-Y109 WeakPolarHBondContact O-CA 3.17Å; K58-Y109 HydrophobicContact CB-CD1 4.18Å; K58-Y109 HydrophobicContact CB-CE1 3.97Å; K58-Y109 HydrophobicContact CD-CE1 4.19Å; K58-Y109 WeakPolarHBondContact CE-OH 3.45Å; K58-Y109 HydrophobicContact CG-CD1 4.48Å; K58-Y109 HydrophobicContact CG-CE1 4Å; K58-Y109 HydrophobicContact CG-CE2 4.44Å; L96-Y109 HydrophobicContact CD2-CD1 3.5Å; L96-Y109 HydrophobicContact CD2-CE1 3.83Å; L96-Y109 HydrophobicContact CD2-CG 4.31Å; I98-Y109 HydrophobicContact CD1-CE1 4.08Å; I98-Y109 HydrophobicContact CD1-CE2 4.18Å; D105-Y109 WeakPolarHBondContact O-CE2 3.29Å; D105-Y109 PolarHBondContact O-OH 3.13Å; A107-Y109 HydrophobicContact CB-CD2 4.48Å; A107-Y109 HydrophobicContact CB-CE2 4.01Å
110F96.8Very high96.9Very high74 Ų7455.3 Ų55.333%0.32533%0.331SS..EExtended strand (participates in β ladder)trans-116.1138.1178.3-60.6-91.1000109.7W56 Y57 Q59 L65 I108W56-F110 WeakPolarHBondContact CA-O 3.39Å; Y57-F110 PolarHBondContact N-O 2.94Å; Y57-F110 PolarHBondContact O-N 2.89Å; Q59-F110 HydrophobicContact CB-CE2 3.92Å; L65-F110 HydrophobicContact CD1-CD2 3.37Å; L65-F110 HydrophobicContact CD1-CE2 3.77Å; L65-F110 HydrophobicContact CD1-CG 4.27Å; I108-F110 HydrophobicContact CB-CE2 3.98Å; I108-F110 HydrophobicContact CB-CZ 4.34Å; I108-F110 HydrophobicContact CG2-CD2 4.02Å; I108-F110 HydrophobicContact CG2-CE1 4.07Å; I108-F110 HydrophobicContact CG2-CE2 3.39Å; I108-F110 HydrophobicContact CG2-CZ 3.42Å; I108-F110 VanDerWaalsContact CG2-CZ 3.42Å
111C97.3Very high96.8Very high15 Ų1555.6 Ų55.610%0.10133%0.326CS..EExtended strand (participates in β ladder)trans-111.9152.817161.30000111.1Q27 C44 W56 F94Q27-C111 WeakPolarHBondContact CG-SG 3.27Å; C44-C111 HydrophobicContact CB-CB 3.92Å; C44-C111 WeakPolarHBondContact CB-SG 3.31Å; C44-C111 WeakPolarHBondContact SG-CB 3.45Å; C44-C111 CovalentContact SG-SG 2.02Å; C44-C111 PolarHBondContact SG-SG 3.12Å; W56-C111 HydrophobicContact CD2-CB 3.98Å; W56-C111 HydrophobicContact CE3-CB 3.8Å; W56-C111 HydrophobicContact CH2-CB 3.75Å; W56-C111 HydrophobicContact CZ2-CB 3.87Å; W56-C111 HydrophobicContact CZ3-CB 3.7Å; F94-C111 HydrophobicContact CE2-CB 3.57Å; F94-C111 HydrophobicContact CZ-CB 3.71Å
112A97.1Very high96.7Very high36 Ų3659.2 Ų59.230%0.29835%0.346SS..  trans-139.4164.5170.700000110.8F54 P55 F94F54-A112 WeakPolarHBondContact CA-O 3.45Å; P55-A112 WeakPolarHBondContact CD-O 3.48Å; P55-A112 HydrophobicContact CG-CB 4.06Å; P55-A112 PolarHBondContact O-N 3.36Å; P55-A112 VanDerWaalsContact O-N 3.09Å; F94-A112 WeakPolarHBondContact CZ-O 3.49Å
113A97.2Very high96.6Very high15 Ų1556.8 Ų56.812%0.12434%0.341CS..  trans-137.4138.5173.500000108.1V25 Y46 Y53 F54V25-A113 HydrophobicContact CG2-CB 3.81Å; Y46-A113 HydrophobicContact CD2-CB 4.37Å; Y46-A113 HydrophobicContact CG-CB 4.13Å; Y53-A113 WeakPolarHBondContact O-CA 3.19Å; F54-A113 HydrophobicContact CD1-CB 3.73Å; F54-A113 HydrophobicContact CE1-CB 3.75Å
114S94Very high96.6Very high82 Ų8255.6 Ų55.657%0.57333%0.331SS*.  trans-157.70-18061.80000111.6S51 S52 Y53S51-S114 CarbonylContact C-O 3.55Å; S51-S114 WeakPolarHBondContact CA-O 2.93Å; S52-S114 CarbonylContact C-O 3.56Å; S52-S114 PolarHBondContact N-O 2.99Å; Y53-S114 PolarHBondContact N-O 3.21Å; Y53-S114 PolarHBondContact O-N 2.86Å

Retrieved 114 of 114 residues in 121.9 ms (Link to these results)

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