A0A077ZH08_TRITR Loading...

dipeptidase E

Hydrolyzes dipeptides containing N-terminal aspartate residues.

AlphaFold DB , UniProt , Accession A0A077ZH08, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 194 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
1M91.1Very high97.3Very high115 Ų11535.1 Ų35.157%0.56719%0.186SC*.  0127.10176.2168.157.900106L3 V110 L149M1-L3 HydrophobicContact CE-CD1 4.28Å; M1-L3 HydrophobicContact CG-CD2 3.84Å; M1-L3 HydrophobicContact CG-CG 4.1Å; M1-L3 HydrophobicContact SD-CD2 4.19Å; M1-V110 HydrophobicContact CG-CG1 3.78Å; M1-V110 HydrophobicContact SD-CG1 4.01Å; M1-L149 WeakPolarHBondContact CE-O 3.34Å; M1-L149 HydrophobicContact SD-CB 4.16Å; M1-L149 HydrophobicContact SD-CD2 3.65Å
2E97.5Very high97.3Very high61 Ų6142.7 Ų42.729%0.28524%0.239SC..EExtended strand (participates in β ladder)trans-110.1117.8-172.3-58.6-59.8126.700108.9L115 Y116E2-L115 HydrophobicContact CB-CB 4.48Å; E2-L115 HydrophobicContact CB-CD1 3.73Å; E2-Y116 PolarHBondContact O-N 3.48Å
3L98.6Very high97.2Very high34 Ų3446.2 Ų46.218%0.17829%0.291CS..EExtended strand (participates in β ladder)trans-129.7138.1-178.3-48.9177.2000110M1 L5 V110 Y116 L149 F150M1-L3 HydrophobicContact CE-CD1 4.28Å; M1-L3 HydrophobicContact CG-CD2 3.84Å; M1-L3 HydrophobicContact CG-CG 4.1Å; M1-L3 HydrophobicContact SD-CD2 4.19Å; L3-L5 HydrophobicContact CB-CD2 4.38Å; L3-L5 HydrophobicContact CB-CG 4.18Å; L3-L5 HydrophobicContact CD1-CD1 4.35Å; L3-V110 HydrophobicContact CD2-CG1 3.79Å; L3-Y116 CarbonylContact C-O 3.57Å; L3-Y116 WeakPolarHBondContact CA-O 3.17Å; L3-Y116 HydrophobicContact CD2-CD1 4.41Å; L3-Y116 HydrophobicContact CD2-CG 4.17Å; L3-L149 HydrophobicContact CD1-CB 4.29Å; L3-L149 HydrophobicContact CD2-CB 4.2Å; L3-L149 HydrophobicContact CD2-CD1 4.48Å; L3-F150 HydrophobicContact CD1-CB 4.18Å
4L98.5Very high97.2Very high18 Ų1850.4 Ų50.49%0.09430%0.303CS..EExtended strand (participates in β ladder)trans-120110.1163.6-173.858.6000108.7L6 L23 I24 Y116 I117 G118L4-L6 HydrophobicContact CD1-CD2 4.27Å; L4-L6 HydrophobicContact CD2-CD1 4.48Å; L4-L6 HydrophobicContact CG-CD1 4.5Å; L4-L6 HydrophobicContact CG-CD2 4.29Å; L4-L6 HydrophobicContact CG-CG 4.18Å; L4-L23 HydrophobicContact CD1-CB 4.09Å; L4-L23 HydrophobicContact CD1-CD1 4.19Å; L4-L23 HydrophobicContact CD2-CB 4.05Å; L4-I24 HydrophobicContact CD2-CD1 4.44Å; L4-I24 HydrophobicContact CD2-CG1 3.46Å; L4-I24 VanDerWaalsContact CD2-CG1 3.46Å; L4-Y116 PolarHBondContact N-O 2.67Å; L4-I117 HydrophobicContact CB-CG1 4.14Å; L4-I117 HydrophobicContact CB-CG2 4.41Å; L4-I117 HydrophobicContact CD2-CG1 4.5Å; L4-I117 HydrophobicContact CD2-CG2 4.25Å; L4-I117 WeakPolarHBondContact O-CA 3.39Å; L4-G118 PolarHBondContact O-N 2.91Å
5L98.8Very high97.2Very high26 Ų2651.1 Ų51.114%0.13632%0.316CS..EExtended strand (participates in β ladder)trans-117.393-173.2-55.7-178.6000110.1L3 Y116 G118 A123 A126 F150 I154L3-L5 HydrophobicContact CB-CD2 4.38Å; L3-L5 HydrophobicContact CB-CG 4.18Å; L3-L5 HydrophobicContact CD1-CD1 4.35Å; L5-Y116 HydrophobicContact CD2-CD1 3.69Å; L5-Y116 HydrophobicContact CD2-CE1 3.61Å; L5-G118 WeakPolarHBondContact CA-O 3.32Å; L5-A123 HydrophobicContact CB-CB 4.24Å; L5-A126 HydrophobicContact CD1-CB 4.11Å; L5-A126 HydrophobicContact CD2-CB 3.5Å; L5-A126 HydrophobicContact CG-CB 4.49Å; L5-F150 HydrophobicContact CD1-CB 3.76Å; L5-F150 HydrophobicContact CD1-CD1 4.25Å; L5-F150 HydrophobicContact CD1-CD2 4.12Å; L5-F150 HydrophobicContact CD1-CG 3.79Å; L5-I154 HydrophobicContact CB-CD1 4.11Å; L5-I154 HydrophobicContact CD1-CD1 3.7Å
6L98.7Very high97.3Very high0 Ų050.1 Ų50.10%031%0.305CS..EExtended strand (participates in β ladder)trans-88.3139.5-175.9-56.5157.6000110.2L4 L17 A20 L23 G118 W119 S120 A123 W194L4-L6 HydrophobicContact CD1-CD2 4.27Å; L4-L6 HydrophobicContact CD2-CD1 4.48Å; L4-L6 HydrophobicContact CG-CD1 4.5Å; L4-L6 HydrophobicContact CG-CD2 4.29Å; L4-L6 HydrophobicContact CG-CG 4.18Å; L6-L17 HydrophobicContact CD1-CD2 4.41Å; L6-A20 HydrophobicContact CD1-CB 3.56Å; L6-A20 HydrophobicContact CD2-CB 4.19Å; L6-L23 HydrophobicContact CD2-CD1 4.26Å; L6-G118 PolarHBondContact N-O 3.42Å; L6-W119 HydrophobicContact CB-CB 3.83Å; L6-W119 HydrophobicContact CD1-CB 4.19Å; L6-W119 CarbonylContact O-C 3.55Å; L6-W119 VanDerWaalsContact O-CA 3.27Å; L6-W119 WeakPolarHBondContact O-CA 3.29Å; L6-S120 PolarHBondContact O-N 3.48Å; L6-A123 WeakPolarHBondContact O-CB 3.42Å; L6-W194 CarbonylContact C-O 3.47Å
7S98.7Very high97.3Very high0 Ų047.3 Ų47.30%029%0.287CS..SBendtrans-65.6-46.3175.2-168.40000111.9S120 H157 L190 P191 W194S7-S120 VanDerWaalsContact O-CA 3.27Å; S7-S120 WeakPolarHBondContact O-CA 3.47Å; S7-S120 PolarHBondContact O-N 2.59Å; S7-H157 PolarHBondContact O-NE2 2.75Å; S7-H157 PolarHBondContact OG-N 2.91Å; S7-L190 PolarHBondContact OG-O 3.3Å; S7-P191 WeakPolarHBondContact CB-O 3.39Å; S7-P191 VanDerWaalsContact OG-C 3.31Å; S7-P191 PolarHBondContact OG-O 3.32Å; S7-W194 VanDerWaalsContact CB-O 3.23Å; S7-W194 WeakPolarHBondContact CB-O 3.5Å; S7-W194 PolarHBondContact N-O 3.03Å
8N98.4Very high97.4Very high5 Ų548.6 Ų48.63%0.02729%0.29CS..  trans-145.7166.8-176.470.7-54.9000111.9T10 H19 H157 E192 G193N8-T10 PolarHBondContact ND2-O 3.5Å; N8-H19 PolarHBondContact O-CE1 3.42Å; N8-H19 PolarHBondContact O-NE2 3.02Å; N8-H157 WeakPolarHBondContact CB-CE1 3.48Å; N8-E192 HydrophobicContact CB-CB 4.39Å; N8-E192 HydrophobicContact CB-CG 4.05Å; N8-E192 VanDerWaalsContact OD1-CA 3.28Å; N8-E192 WeakPolarHBondContact OD1-CA 3.2Å; N8-G193 PolarHBondContact OD1-N 3.43Å
9S96.5Very high97.4Very high28 Ų2847.8 Ų47.820%0.19628%0.283CS..SBendtrans-89.7-22-175.365.50000115.1W16 L17 H19S9-W16 VanDerWaalsContact CB-NE1 3.29Å; S9-W16 VanDerWaalsContact OG-CD1 3.29Å; S9-W16 PolarHBondContact OG-NE1 2.98Å; S9-L17 WeakPolarHBondContact O-CA 3.5Å; S9-L17 PolarHBondContact O-N 3.18Å; S9-H19 PolarHBondContact O-CE1 3.18Å
10T97.4Very high97.4Very high54 Ų5445.5 Ų45.533%0.33127%0.269SS..  trans-142122.6-165.1-48.70000110.7N8 K14N8-T10 PolarHBondContact ND2-O 3.5Å; T10-K14 VanDerWaalsContact CG2-O 3.28Å; T10-K14 WeakPolarHBondContact CG2-O 3.37Å
11L96.7Very high97.5Very high45 Ų4545.4 Ų45.424%0.23627%0.267CS..  trans-81.3154.9172.4-52.6-170.2000111G13 K14 H19 G193L11-G13 PolarHBondContact O-N 3.06Å; L11-K14 HydrophobicContact CB-CB 4.02Å; L11-K14 HydrophobicContact CB-CG 3.81Å; L11-K14 PolarHBondContact O-N 3.27Å; L11-H19 HydrophobicContact CD1-CB 3.48Å; L11-H19 VanDerWaalsContact CD1-CB 3.48Å; L11-H19 HydrophobicContact CD2-CB 4.46Å; L11-H19 HydrophobicContact CG-CB 3.75Å; L11-G193 VanDerWaalsContact CD2-CA 3.5Å
12P96.3Very high97.8Very high126 Ų12644 Ų4482%0.81827%0.267SS*.THydrogen-bonded Turntrans-51.8124.7173-26.935.3000111.9K14P12-K14 VanDerWaalsContact C-N 3.27Å; P12-K14 PolarHBondContact O-N 3.32Å
13G97.1Very high97.8Very high89 Ų8944.4 Ų44.492%0.91827%0.27SS*.THydrogen-bonded Turntrans73.68.6179.300000115.8L11L11-G13 PolarHBondContact O-N 3.06Å
14K97Very high97.8Very high105 Ų10542.9 Ų42.946%0.45726%0.262SS..SBendtrans-111.1158.8179.7-60.8-50.3-150.4145.60112.7T10 L11 P12 E18T10-K14 VanDerWaalsContact CG2-O 3.28Å; T10-K14 WeakPolarHBondContact CG2-O 3.37Å; L11-K14 HydrophobicContact CB-CB 4.02Å; L11-K14 HydrophobicContact CB-CG 3.81Å; L11-K14 PolarHBondContact O-N 3.27Å; P12-K14 VanDerWaalsContact C-N 3.27Å; P12-K14 PolarHBondContact O-N 3.32Å; K14-E18 HydrophobicContact CB-CB 4.36Å; K14-E18 WeakPolarHBondContact CB-OE2 3.2Å; K14-E18 WeakPolarHBondContact CD-OE1 3.41Å; K14-E18 WeakPolarHBondContact CE-OE1 3.49Å; K14-E18 IonicContact NZ-OE1 3.78Å; K14-E18 PolarHBondContact NZ-OE1 3.19Å
15A97.4Very high97.7Very high60 Ų6044.3 Ų44.350%0.49628%0.277SS..  trans-68.9158.9171.600000111.3L17 E18A15-L17 PolarHBondContact O-N 2.86Å; A15-E18 HydrophobicContact CB-CB 4.11Å; A15-E18 PolarHBondContact N-OE2 3.29Å; A15-E18 VanDerWaalsContact O-CB 3.27Å; A15-E18 WeakPolarHBondContact O-CB 3.46Å; A15-E18 PolarHBondContact O-N 3.12Å; A15-E18 VanDerWaalsContact O-N 3.13Å
16W98Very high97.7Very high36 Ų3650.2 Ų50.214%0.13630%0.304CS..THydrogen-bonded Turntrans-60.9128.6177.8-178.578.4000110.9S9 E18 Y49 K52 V56 W119S9-W16 VanDerWaalsContact CB-NE1 3.29Å; S9-W16 VanDerWaalsContact OG-CD1 3.29Å; S9-W16 PolarHBondContact OG-NE1 2.98Å; W16-E18 PolarHBondContact O-N 3.12Å; W16-E18 VanDerWaalsContact O-N 3.14Å; W16-Y49 HydrophobicContact CH2-CE2 4.34Å; W16-Y49 AromaticContact CZ2-CE2 3.87Å; W16-Y49 HydrophobicContact CZ2-CE2 3.87Å; W16-K52 HydrophobicContact CD2-CD 4.36Å; W16-K52 HydrophobicContact CE3-CD 4.25Å; W16-K52 HydrophobicContact CE3-CG 4Å; W16-K52 HydrophobicContact CH2-CG 4.41Å; W16-K52 HydrophobicContact CZ3-CD 4.36Å; W16-K52 HydrophobicContact CZ3-CG 3.87Å; W16-V56 HydrophobicContact CE3-CB 4.21Å; W16-V56 HydrophobicContact CE3-CG1 4.02Å; W16-V56 HydrophobicContact CE3-CG2 4.43Å; W16-V56 HydrophobicContact CH2-CG1 4.41Å; W16-V56 HydrophobicContact CZ3-CB 4.05Å; W16-V56 HydrophobicContact CZ3-CG1 3.5Å; W16-V56 VanDerWaalsContact CZ3-CG1 3.5Å; W16-W119 HydrophobicContact CH2-CH2 4.18Å; W16-W119 AromaticContact CH2-CZ2 3.99Å; W16-W119 HydrophobicContact CH2-CZ2 3.99Å; W16-W119 HydrophobicContact CZ2-CH2 4.13Å; W16-W119 AromaticContact CZ2-CZ2 3.5Å; W16-W119 HydrophobicContact CZ2-CZ2 3.5Å
17L98Very high97.6Very high2 Ų252.5 Ų52.51%0.0131%0.314CS..THydrogen-bonded Turntrans58.17.3-172.1-64.9-176.1000116.5L6 S9 A15 H19 A20 L21 V56 W119L6-L17 HydrophobicContact CD1-CD2 4.41Å; S9-L17 WeakPolarHBondContact O-CA 3.5Å; S9-L17 PolarHBondContact O-N 3.18Å; A15-L17 PolarHBondContact O-N 2.86Å; L17-H19 VanDerWaalsContact C-N 3.28Å; L17-H19 PolarHBondContact O-N 3.04Å; L17-A20 HydrophobicContact CB-CB 4.46Å; L17-A20 HydrophobicContact CD2-CB 4.28Å; L17-A20 WeakPolarHBondContact O-CA 3.39Å; L17-A20 WeakPolarHBondContact O-CB 3.39Å; L17-A20 PolarHBondContact O-N 3.47Å; L17-L21 WeakPolarHBondContact O-CG 3.37Å; L17-L21 PolarHBondContact O-N 3.03Å; L17-V56 HydrophobicContact CB-CG1 4.4Å; L17-V56 HydrophobicContact CB-CG2 4.46Å; L17-V56 HydrophobicContact CD1-CG1 4.08Å; L17-W119 HydrophobicContact CD1-CE3 4.26Å; L17-W119 HydrophobicContact CD1-CH2 4.03Å; L17-W119 HydrophobicContact CD1-CZ2 4.41Å; L17-W119 HydrophobicContact CD1-CZ3 3.94Å; L17-W119 HydrophobicContact CD2-CD2 4.13Å; L17-W119 HydrophobicContact CD2-CE3 4.21Å; L17-W119 HydrophobicContact CD2-CG 4.39Å
18E98Very high97.6Very high71 Ų7152.7 Ų52.733%0.33232%0.316SS..G310 helixtrans-52.2-46.4-178-174.9-173.6141.300112.5K14 A15 W16 A20 L21K14-E18 HydrophobicContact CB-CB 4.36Å; K14-E18 WeakPolarHBondContact CB-OE2 3.2Å; K14-E18 WeakPolarHBondContact CD-OE1 3.41Å; K14-E18 WeakPolarHBondContact CE-OE1 3.49Å; K14-E18 IonicContact NZ-OE1 3.78Å; K14-E18 PolarHBondContact NZ-OE1 3.19Å; A15-E18 HydrophobicContact CB-CB 4.11Å; A15-E18 PolarHBondContact N-OE2 3.29Å; A15-E18 VanDerWaalsContact O-CB 3.27Å; A15-E18 WeakPolarHBondContact O-CB 3.46Å; A15-E18 PolarHBondContact O-N 3.12Å; A15-E18 VanDerWaalsContact O-N 3.13Å; W16-E18 PolarHBondContact O-N 3.12Å; W16-E18 VanDerWaalsContact O-N 3.14Å; E18-A20 PolarHBondContact O-N 3.18Å; E18-L21 PolarHBondContact O-N 3.4Å
19H97.7Very high97.5Very high34 Ų3458.8 Ų58.816%0.15734%0.344CS..G310 helixtrans-67.4-23.2179.974-72.9000113.9N8 S9 L11 L17N8-H19 PolarHBondContact O-CE1 3.42Å; N8-H19 PolarHBondContact O-NE2 3.02Å; S9-H19 PolarHBondContact O-CE1 3.18Å; L11-H19 HydrophobicContact CD1-CB 3.48Å; L11-H19 VanDerWaalsContact CD1-CB 3.48Å; L11-H19 HydrophobicContact CD2-CB 4.46Å; L11-H19 HydrophobicContact CG-CB 3.75Å; L17-H19 VanDerWaalsContact C-N 3.28Å; L17-H19 PolarHBondContact O-N 3.04Å
20A98Very high97.5Very high0 Ų059.7 Ų59.70%036%0.358CS..G310 helixtrans-84.3-24.3179.700000112.2L6 L17 E18 L23 I24L6-A20 HydrophobicContact CD1-CB 3.56Å; L6-A20 HydrophobicContact CD2-CB 4.19Å; L17-A20 HydrophobicContact CB-CB 4.46Å; L17-A20 HydrophobicContact CD2-CB 4.28Å; L17-A20 WeakPolarHBondContact O-CA 3.39Å; L17-A20 WeakPolarHBondContact O-CB 3.39Å; L17-A20 PolarHBondContact O-N 3.47Å; E18-A20 PolarHBondContact O-N 3.18Å; A20-L23 WeakPolarHBondContact O-CB 3.41Å; A20-L23 PolarHBondContact O-N 3.33Å; A20-L23 VanDerWaalsContact O-N 3.12Å; A20-I24 HydrophobicContact CB-CD1 4.02Å; A20-I24 VanDerWaalsContact O-CG1 3.27Å; A20-I24 WeakPolarHBondContact O-CG1 3.29Å; A20-I24 PolarHBondContact O-N 2.79Å
21L98.2Very high97.5Very high45 Ų4559 Ų5924%0.23635%0.349CS..Hα-helixtrans-56.5-43.9-174-56.2178.7000113.7L17 E18 I24 A25 V56 L57 L60L17-L21 WeakPolarHBondContact O-CG 3.37Å; L17-L21 PolarHBondContact O-N 3.03Å; E18-L21 PolarHBondContact O-N 3.4Å; L21-I24 PolarHBondContact O-N 2.92Å; L21-A25 WeakPolarHBondContact O-CB 3.48Å; L21-A25 PolarHBondContact O-N 3.46Å; L21-V56 HydrophobicContact CD1-CG2 4.41Å; L21-V56 HydrophobicContact CD2-CG2 4.09Å; L21-L57 HydrophobicContact CD2-CD2 3.99Å; L21-L60 HydrophobicContact CB-CD1 4.31Å; L21-L60 HydrophobicContact CD2-CD1 3.71Å
22P97.7Very high97.6Very high86 Ų8662.4 Ų62.456%0.55836%0.359SS*.Hα-helixtrans-64.6-40.1177-21.134000112.9A25 E26P22-A25 WeakPolarHBondContact O-CB 3.31Å; P22-A25 PolarHBondContact O-N 3.06Å; P22-E26 PolarHBondContact O-N 2.96Å; P22-E26 VanDerWaalsContact O-N 3.09Å
23L97.9Very high97.7Very high68 Ų6858.6 Ų58.636%0.35634%0.335SS..Hα-helixtrans-65.1-43.9178.8-54.4178000110.9L4 L6 A20 E26 Q27L4-L23 HydrophobicContact CD1-CB 4.09Å; L4-L23 HydrophobicContact CD1-CD1 4.19Å; L4-L23 HydrophobicContact CD2-CB 4.05Å; L6-L23 HydrophobicContact CD2-CD1 4.26Å; A20-L23 WeakPolarHBondContact O-CB 3.41Å; A20-L23 PolarHBondContact O-N 3.33Å; A20-L23 VanDerWaalsContact O-N 3.12Å; L23-E26 PolarHBondContact O-N 3.2Å; L23-Q27 PolarHBondContact O-N 3.27Å; L23-Q27 VanDerWaalsContact O-N 3.17Å
24I98.1Very high97.8Very high2 Ų254.6 Ų54.61%0.0129%0.293CS..Hα-helixtrans-60.5-49.8174.4-65.8168.4000109.4L4 A20 L21 E26 Q27 L28 L57 L60 I117L4-I24 HydrophobicContact CD2-CD1 4.44Å; L4-I24 HydrophobicContact CD2-CG1 3.46Å; L4-I24 VanDerWaalsContact CD2-CG1 3.46Å; A20-I24 HydrophobicContact CB-CD1 4.02Å; A20-I24 VanDerWaalsContact O-CG1 3.27Å; A20-I24 WeakPolarHBondContact O-CG1 3.29Å; A20-I24 PolarHBondContact O-N 2.79Å; L21-I24 PolarHBondContact O-N 2.92Å; I24-E26 VanDerWaalsContact C-N 3.27Å; I24-E26 PolarHBondContact O-N 3.14Å; I24-Q27 PolarHBondContact O-N 3.37Å; I24-Q27 VanDerWaalsContact O-N 3.1Å; I24-L28 HydrophobicContact CG2-CD1 4.36Å; I24-L28 HydrophobicContact CG2-CD2 4.28Å; I24-L28 HydrophobicContact CG2-CG 4.1Å; I24-L28 VanDerWaalsContact O-CG 3.31Å; I24-L28 WeakPolarHBondContact O-CG 3.26Å; I24-L28 PolarHBondContact O-N 3.47Å; I24-L57 HydrophobicContact CD1-CD2 3.86Å; I24-L57 HydrophobicContact CG2-CD2 4.47Å; I24-L60 HydrophobicContact CG2-CD1 4.36Å; I24-I117 HydrophobicContact CD1-CD1 4.37Å; I24-I117 HydrophobicContact CD1-CG2 4.41Å; I24-I117 HydrophobicContact CG1-CD1 4.01Å; I24-I117 HydrophobicContact CG2-CD1 3.98Å
25A98Very high97.9Very high49 Ų4950 Ų5041%0.40527%0.274SS..Hα-helixtrans-52.5-46.2-179.300000112.5L21 P22 L60L21-A25 WeakPolarHBondContact O-CB 3.48Å; L21-A25 PolarHBondContact O-N 3.46Å; P22-A25 WeakPolarHBondContact O-CB 3.31Å; P22-A25 PolarHBondContact O-N 3.06Å; A25-L60 HydrophobicContact CB-CD2 3.34Å
26E97.5Very high98Very high150 Ų15047.1 Ų47.170%0.70125%0.25SS*.Hα-helixtrans-64-42.4179.8-173.3175.9-176.300111.8P22 L23 I24P22-E26 PolarHBondContact O-N 2.96Å; P22-E26 VanDerWaalsContact O-N 3.09Å; L23-E26 PolarHBondContact O-N 3.2Å; I24-E26 VanDerWaalsContact C-N 3.27Å; I24-E26 PolarHBondContact O-N 3.14Å
27Q97.9Very high98Very high47 Ų4745.4 Ų45.422%0.2224%0.244CC..Hα-helixtrans-83.7-13.4-177.4-76.6-173.1-33.800115L23 I24 Q29 L115L23-Q27 PolarHBondContact O-N 3.27Å; L23-Q27 VanDerWaalsContact O-N 3.17Å; I24-Q27 PolarHBondContact O-N 3.37Å; I24-Q27 VanDerWaalsContact O-N 3.1Å; Q27-Q29 VanDerWaalsContact C-N 3.27Å; Q27-Q29 PolarHBondContact O-N 3.01Å; Q27-L115 HydrophobicContact CB-CD1 4.28Å; Q27-L115 HydrophobicContact CB-CD2 4.25Å
28L98.1Very high98.1Very high5 Ų545.3 Ų45.33%0.02624%0.243CC..Hα-helixtrans-57.1-42.1179.7-79.3174.4000111.9I24 G30 R31 L60 V62 I82 L115I24-L28 HydrophobicContact CG2-CD1 4.36Å; I24-L28 HydrophobicContact CG2-CD2 4.28Å; I24-L28 HydrophobicContact CG2-CG 4.1Å; I24-L28 VanDerWaalsContact O-CG 3.31Å; I24-L28 WeakPolarHBondContact O-CG 3.26Å; I24-L28 PolarHBondContact O-N 3.47Å; L28-G30 PolarHBondContact O-N 3.15Å; L28-G30 VanDerWaalsContact O-N 3.09Å; L28-R31 WeakPolarHBondContact O-CB 3.47Å; L28-R31 WeakPolarHBondContact O-CG 3.42Å; L28-R31 PolarHBondContact O-N 3.07Å; L28-R31 PolarHBondContact O-NH1 3.29Å; L28-L60 HydrophobicContact CD1-CB 3.97Å; L28-L60 HydrophobicContact CD1-CD2 4.32Å; L28-V62 HydrophobicContact CD1-CG2 3.75Å; L28-V62 HydrophobicContact CD2-CG2 3.69Å; L28-V62 HydrophobicContact CG-CG2 4.39Å; L28-I82 HydrophobicContact CD2-CD1 3.31Å; L28-I82 HydrophobicContact CD2-CG1 4.43Å; L28-L115 HydrophobicContact CD2-CD2 4.43Å
29Q95.7Very high98.1Very high132 Ų13242 Ų4262%0.61723%0.227SC*.THydrogen-bonded Turntrans45.643.3179.5-57.7172.5-1600113.2Q27Q27-Q29 VanDerWaalsContact C-N 3.27Å; Q27-Q29 PolarHBondContact O-N 3.01Å
30G96.6Very high98.2Very high48 Ų4840.3 Ų40.350%0.49522%0.22SC..THydrogen-bonded Turntrans91.7-12.4179.500000116L28 R32L28-G30 PolarHBondContact O-N 3.15Å; L28-G30 VanDerWaalsContact O-N 3.09Å; G30-R32 WeakPolarHBondContact O-CG 2.87Å
31R98.6Very high98.2Very high40 Ų4040.6 Ų40.615%0.15122%0.222CC..  trans-62.9141.4176.1-62.5171.2178.982.4-2.4111.5L28 E81 I82 G113L28-R31 WeakPolarHBondContact O-CB 3.47Å; L28-R31 WeakPolarHBondContact O-CG 3.42Å; L28-R31 PolarHBondContact O-N 3.07Å; L28-R31 PolarHBondContact O-NH1 3.29Å; R31-E81 WeakPolarHBondContact CA-OE1 3.49Å; R31-E81 HydrophobicContact CB-CB 3.83Å; R31-E81 WeakPolarHBondContact CD-O 3.39Å; R31-E81 HydrophobicContact CG-CB 3.92Å; R31-I82 HydrophobicContact CB-CD1 3.92Å; R31-I82 HydrophobicContact CB-CG1 3.82Å; R31-G113 PolarHBondContact NE-O 3.22Å; R31-G113 PolarHBondContact NH2-O 3.25Å
32R98.3Very high98.2Very high116 Ų11642 Ų4244%0.43823%0.233SC..  trans-137.3-26.5-176.9-60.8-67.7177.2-106.59.3114.2G30 G61 V62 S63 E81G30-R32 WeakPolarHBondContact O-CG 2.87Å; R32-G61 WeakPolarHBondContact CD-O 3.47Å; R32-V62 CarbonylContact O-C 3.55Å; R32-V62 WeakPolarHBondContact O-CA 3.36Å; R32-S63 PolarHBondContact O-N 2.8Å; R32-E81 PolarHBondContact N-OE2 3.46Å
33S98.5Very high98.2Very high46 Ų4645 Ų4532%0.32225%0.25SC..EExtended strand (participates in β ladder)trans-91.5116-178.660.50000111.5E81 I82S33-E81 WeakPolarHBondContact CB-OE2 3.41Å; S33-E81 PolarHBondContact N-OE2 2.99Å; S33-E81 PolarHBondContact O-N 3.14Å; S33-E81 VanDerWaalsContact O-N 3.09Å; S33-E81 VanDerWaalsContact OG-CG 3.24Å; S33-E81 WeakPolarHBondContact OG-CG 3.23Å; S33-E81 PolarHBondContact OG-N 2.86Å; S33-E81 PolarHBondContact OG-OE2 3.01Å; S33-I82 PolarHBondContact O-N 3.16Å
34A98.9Very high98.3Very high4 Ų445 Ų453%0.03325%0.248CC..EExtended strand (participates in β ladder)trans-119.4136.4-179.700000112V62 S63 V64 T65 I82 I84A34-V62 HydrophobicContact CB-CG1 3.57Å; A34-S63 PolarHBondContact N-O 3.1Å; A34-V64 HydrophobicContact CB-CG2 4.31Å; A34-V64 WeakPolarHBondContact O-CA 3.24Å; A34-T65 PolarHBondContact O-N 3.17Å; A34-I82 VanDerWaalsContact CA-O 3.29Å; A34-I82 WeakPolarHBondContact CA-O 3.16Å; A34-I82 HydrophobicContact CB-CB 3.85Å; A34-I82 HydrophobicContact CB-CD1 4.36Å; A34-I82 HydrophobicContact CB-CG2 4.3Å; A34-I84 HydrophobicContact CB-CD1 3.63Å; A34-I84 HydrophobicContact CB-CG1 4.16Å
35V98.9Very high98.3Very high8 Ų848.3 Ų48.35%0.04827%0.268CS..EExtended strand (participates in β ladder)trans-97.4137.4160.3-66.30000109.6T65 I67 A76 I77 A80 I82 V83 I84V35-T65 CarbonylContact C-O 3.52Å; V35-T65 WeakPolarHBondContact CA-O 3.42Å; V35-I67 HydrophobicContact CB-CD1 4.27Å; V35-I67 HydrophobicContact CG1-CD1 4.21Å; V35-A76 HydrophobicContact CG1-CB 4.25Å; V35-I77 HydrophobicContact CG2-CG1 4.2Å; V35-A80 HydrophobicContact CB-CB 4.34Å; V35-A80 HydrophobicContact CG1-CB 3.9Å; V35-A80 HydrophobicContact CG2-CB 3.7Å; V35-I82 PolarHBondContact N-O 2.85Å; V35-V83 HydrophobicContact CG2-CB 4.46Å; V35-V83 HydrophobicContact CG2-CG1 4.43Å; V35-V83 HydrophobicContact CG2-CG2 4.06Å; V35-I84 PolarHBondContact O-N 3.09Å
36F99Very high98.3Very high0 Ų048.8 Ų48.80%026%0.26CS..EExtended strand (participates in β ladder)trans-106.5130.8175.5179.5-121.3000110.6P38 Y49 T50 T53 V64 T65 I67 I84 W119F36-P38 HydrophobicContact CD1-CB 3.87Å; F36-P38 HydrophobicContact CE1-CB 3.54Å; F36-P38 HydrophobicContact CZ-CB 4.33Å; F36-P38 VanDerWaalsContact O-CD 3.3Å; F36-P38 WeakPolarHBondContact O-CD 3.22Å; F36-Y49 HydrophobicContact CE1-CD1 4.06Å; F36-Y49 HydrophobicContact CE1-CD2 4.09Å; F36-Y49 AromaticContact CE1-CG 3.79Å; F36-Y49 HydrophobicContact CE1-CG 3.79Å; F36-Y49 AromaticContact CZ-CD1 3.9Å; F36-Y49 HydrophobicContact CZ-CD1 3.9Å; F36-Y49 AromaticContact CZ-CD2 3.86Å; F36-Y49 HydrophobicContact CZ-CD2 3.86Å; F36-Y49 HydrophobicContact CZ-CE1 4Å; F36-Y49 AromaticContact CZ-CE2 3.95Å; F36-Y49 HydrophobicContact CZ-CE2 3.95Å; F36-Y49 AromaticContact CZ-CG 3.84Å; F36-Y49 HydrophobicContact CZ-CG 3.84Å; F36-T50 HydrophobicContact CD1-CG2 4.4Å; F36-T50 WeakPolarHBondContact CD1-OG1 3.4Å; F36-T53 HydrophobicContact CD2-CG2 3.95Å; F36-T53 HydrophobicContact CE2-CG2 4.12Å; F36-T53 HydrophobicContact CG-CG2 4.31Å; F36-T53 WeakPolarHBondContact CZ-OG1 3.19Å; F36-V64 HydrophobicContact CB-CG1 3.65Å; F36-T65 PolarHBondContact N-O 3.38Å; F36-I67 WeakPolarHBondContact O-CB 3.49Å; F36-I67 WeakPolarHBondContact O-CG2 3.23Å; F36-I67 PolarHBondContact O-N 2.93Å; F36-I84 CarbonylContact C-O 3.53Å; F36-I84 WeakPolarHBondContact CA-O 3.41Å; F36-I84 HydrophobicContact CD2-CB 3.95Å; F36-I84 HydrophobicContact CD2-CG2 3.73Å; F36-I84 WeakPolarHBondContact CD2-O 3.31Å; F36-I84 HydrophobicContact CE2-CG2 4.15Å; F36-W119 AromaticContact CE2-CH2 3.64Å; F36-W119 HydrophobicContact CE2-CH2 3.64Å; F36-W119 HydrophobicContact CE2-CZ2 4.11Å; F36-W119 HydrophobicContact CZ-CH2 4.33Å; F36-W119 HydrophobicContact CZ-CZ2 4.42Å
37I98.9Very high98.4Very high0 Ų046.4 Ų46.40%025%0.252CS..EExtended strand (participates in β ladder)trans-100.998.9176.8-46.6-56.7000107.9F39 I67 V83 I84 V85 G86 L93 I106I37-F39 HydrophobicContact CG2-CD2 3.53Å; I37-F39 HydrophobicContact CG2-CE2 3.9Å; I37-F39 HydrophobicContact CG2-CG 4.43Å; I37-I67 HydrophobicContact CD1-CB 3.87Å; I37-I67 HydrophobicContact CD1-CG1 4.09Å; I37-I67 HydrophobicContact CD1-CG2 3.69Å; I37-V83 HydrophobicContact CD1-CG1 4.49Å; I37-V83 HydrophobicContact CG1-CG1 4.04Å; I37-I84 PolarHBondContact N-O 3.19Å; I37-V85 HydrophobicContact CB-CB 4.47Å; I37-V85 HydrophobicContact CB-CG1 4.32Å; I37-V85 HydrophobicContact CB-CG2 4.09Å; I37-V85 HydrophobicContact CG1-CG2 3.91Å; I37-G86 PolarHBondContact O-N 2.69Å; I37-L93 HydrophobicContact CG2-CD1 3.92Å; I37-I106 HydrophobicContact CD1-CD1 4.15Å; I37-I106 HydrophobicContact CG1-CD1 4.21Å
38P98.9Very high98.4Very high0 Ų048.7 Ų48.70%027%0.265CS..  trans-92.1-1.1-168.337.6-37.6000113.6F36 A40 G41 W46 Y49 H68F36-P38 HydrophobicContact CD1-CB 3.87Å; F36-P38 HydrophobicContact CE1-CB 3.54Å; F36-P38 HydrophobicContact CZ-CB 4.33Å; F36-P38 VanDerWaalsContact O-CD 3.3Å; F36-P38 WeakPolarHBondContact O-CD 3.22Å; P38-A40 PolarHBondContact O-N 3.39Å; P38-G41 PolarHBondContact O-N 2.94Å; P38-W46 HydrophobicContact CB-CB 3.78Å; P38-W46 HydrophobicContact CB-CG 3.88Å; P38-W46 HydrophobicContact CG-CB 3.64Å; P38-W46 HydrophobicContact CG-CD2 4.19Å; P38-W46 HydrophobicContact CG-CG 3.71Å; P38-Y49 HydrophobicContact CB-CD1 4.43Å; P38-H68 HydrophobicContact CG-CB 4.36Å
39F98.9Very high98.5Very high1 Ų149 Ų490%0.00427%0.266CS..THydrogen-bonded Turntrans-65.6-16.5-161.9-56.9-49.2000115.4I37 G41 W46 I67 H68 Q92 L93 Q96 R100 L102I37-F39 HydrophobicContact CG2-CD2 3.53Å; I37-F39 HydrophobicContact CG2-CE2 3.9Å; I37-F39 HydrophobicContact CG2-CG 4.43Å; F39-G41 PolarHBondContact O-N 2.88Å; F39-W46 HydrophobicContact CD1-CD2 4.02Å; F39-W46 AromaticContact CD1-CE2 3.82Å; F39-W46 HydrophobicContact CD1-CE3 4Å; F39-W46 AromaticContact CD1-CH2 3.63Å; F39-W46 HydrophobicContact CD1-CH2 3.63Å; F39-W46 AromaticContact CD1-CZ2 3.64Å; F39-W46 HydrophobicContact CD1-CZ2 3.64Å; F39-W46 AromaticContact CD1-CZ3 3.82Å; F39-W46 HydrophobicContact CD1-CZ3 3.82Å; F39-W46 HydrophobicContact CE1-CD2 4.38Å; F39-W46 AromaticContact CE1-CE3 3.95Å; F39-W46 HydrophobicContact CE1-CE3 3.95Å; F39-W46 AromaticContact CE1-CH2 3.96Å; F39-W46 HydrophobicContact CE1-CH2 3.96Å; F39-W46 HydrophobicContact CE1-CZ2 4.39Å; F39-W46 AromaticContact CE1-CZ3 3.72Å; F39-W46 HydrophobicContact CE1-CZ3 3.72Å; F39-I67 HydrophobicContact CE1-CG2 4.43Å; F39-I67 HydrophobicContact CE2-CG2 3.67Å; F39-I67 HydrophobicContact CZ-CG2 3.51Å; F39-H68 HydrophobicContact CE1-CB 4.03Å; F39-Q92 WeakPolarHBondContact O-CG 3.45Å; F39-Q92 PolarHBondContact O-NE2 2.77Å; F39-L93 HydrophobicContact CB-CD1 4.13Å; F39-Q96 HydrophobicContact CB-CB 3.53Å; F39-Q96 HydrophobicContact CB-CG 3.93Å; F39-Q96 HydrophobicContact CD1-CB 3.93Å; F39-Q96 HydrophobicContact CD1-CG 4.22Å; F39-Q96 HydrophobicContact CD2-CB 3.76Å; F39-Q96 HydrophobicContact CE2-CB 4.47Å; F39-Q96 HydrophobicContact CG-CB 3.46Å; F39-Q96 VanDerWaalsContact CG-CB 3.46Å; F39-Q96 HydrophobicContact CG-CG 4.1Å; F39-R100 VanDerWaalsContact CZ-CD 3.44Å; F39-L102 HydrophobicContact CE2-CD1 3.69Å; F39-L102 HydrophobicContact CZ-CD1 4.22Å
40A98.8Very high98.6Very high0 Ų043.4 Ų43.40%024%0.242CC..THydrogen-bonded Turntrans-65.7-25.417000000112.1P38 V42 G86 G87 G88 N89 L93 A121P38-A40 PolarHBondContact O-N 3.39Å; A40-V42 PolarHBondContact O-N 2.96Å; A40-G86 VanDerWaalsContact CB-O 3.24Å; A40-G86 WeakPolarHBondContact CB-O 3.41Å; A40-G87 WeakPolarHBondContact CB-O 3.46Å; A40-G88 CarbonylContact O-C 3.55Å; A40-G88 VanDerWaalsContact O-CA 3.25Å; A40-G88 WeakPolarHBondContact O-CA 3.49Å; A40-N89 PolarHBondContact O-N 2.87Å; A40-L93 HydrophobicContact CB-CB 3.91Å; A40-L93 HydrophobicContact CB-CD1 4.45Å; A40-L93 HydrophobicContact CB-CD2 4.24Å; A40-L93 HydrophobicContact CB-CG 4.42Å; A40-A121 HydrophobicContact CB-CB 4.14Å
41G98.5Very high98.7Very high5 Ų544 Ų445%0.05224%0.241CC..  trans-64.5122.417700000111.9P38 F39 W46 Q92P38-G41 PolarHBondContact O-N 2.94Å; F39-G41 PolarHBondContact O-N 2.88Å; G41-W46 PolarHBondContact O-NE1 2.83Å; G41-W46 VanDerWaalsContact O-NE1 3.13Å; G41-Q92 PolarHBondContact O-NE2 3.23Å
42V98.7Very high98.7Very high76 Ų7646.4 Ų46.446%0.46125%0.253SS..SBendtrans-112.1-47.5178.6-175.60000111.4A40 N89 I138A40-V42 PolarHBondContact O-N 2.96Å; V42-N89 HydrophobicContact CG2-CB 3.75Å; V42-I138 HydrophobicContact CG1-CD1 4.41Å; V42-I138 HydrophobicContact CG2-CD1 3.98Å
43T98.4Very high98.7Very high148 Ų14840.9 Ų40.991%0.90823%0.232SC*.SBendtrans-95.85.3-170.955.70000114.3
44Q98.1Very high98.8Very high68 Ų6840.1 Ų40.132%0.31823%0.228SC..SBendtrans-136.7157.3172.364.9-179.6-17.300108.4Y49Q44-Y49 VanDerWaalsContact NE2-CD2 3.26Å
45T98.7Very high98.7Very high71 Ų7143.2 Ų43.244%0.43625%0.254SS..  trans-68.4154.5175.8750000110.7D47 D48 Y49T45-D47 VanDerWaalsContact C-N 3.25Å; T45-D47 PolarHBondContact O-N 2.97Å; T45-D48 PolarHBondContact O-N 2.79Å; T45-D48 WeakPolarHBondContact OG1-CB 3.48Å; T45-D48 PolarHBondContact OG1-N 2.83Å; T45-D48 PolarHBondContact OG1-OD2 2.96Å; T45-Y49 PolarHBondContact O-N 3.3Å
46W98.8Very high98.7Very high59 Ų5944.1 Ų44.122%0.22326%0.26CS..Hα-helixtrans-68.5-27.5174.7-63.2-21000112.4P38 F39 G41 T50 H68 Q96P38-W46 HydrophobicContact CB-CB 3.78Å; P38-W46 HydrophobicContact CB-CG 3.88Å; P38-W46 HydrophobicContact CG-CB 3.64Å; P38-W46 HydrophobicContact CG-CD2 4.19Å; P38-W46 HydrophobicContact CG-CG 3.71Å; F39-W46 HydrophobicContact CD1-CD2 4.02Å; F39-W46 AromaticContact CD1-CE2 3.82Å; F39-W46 HydrophobicContact CD1-CE3 4Å; F39-W46 AromaticContact CD1-CH2 3.63Å; F39-W46 HydrophobicContact CD1-CH2 3.63Å; F39-W46 AromaticContact CD1-CZ2 3.64Å; F39-W46 HydrophobicContact CD1-CZ2 3.64Å; F39-W46 AromaticContact CD1-CZ3 3.82Å; F39-W46 HydrophobicContact CD1-CZ3 3.82Å; F39-W46 HydrophobicContact CE1-CD2 4.38Å; F39-W46 AromaticContact CE1-CE3 3.95Å; F39-W46 HydrophobicContact CE1-CE3 3.95Å; F39-W46 AromaticContact CE1-CH2 3.96Å; F39-W46 HydrophobicContact CE1-CH2 3.96Å; F39-W46 HydrophobicContact CE1-CZ2 4.39Å; F39-W46 AromaticContact CE1-CZ3 3.72Å; F39-W46 HydrophobicContact CE1-CZ3 3.72Å; G41-W46 PolarHBondContact O-NE1 2.83Å; G41-W46 VanDerWaalsContact O-NE1 3.13Å; W46-T50 VanDerWaalsContact O-CB 3.29Å; W46-T50 WeakPolarHBondContact O-CB 3.38Å; W46-T50 PolarHBondContact O-N 2.92Å; W46-T50 PolarHBondContact O-OG1 3.09Å; W46-H68 HydrophobicContact CE3-CB 3.68Å; W46-H68 HydrophobicContact CZ3-CB 4.29Å; W46-H68 PolarHBondContact O-CE1 3.28Å; W46-Q96 HydrophobicContact CH2-CG 4.4Å; W46-Q96 HydrophobicContact CZ2-CG 4.39Å
47D98.8Very high98.7Very high101 Ų10144.3 Ų44.354%0.5426%0.26SS..Hα-helixtrans-64.6-50.4172.4-68.6-37.8000111T45 Y49 T50 A51 H68T45-D47 VanDerWaalsContact C-N 3.25Å; T45-D47 PolarHBondContact O-N 2.97Å; D47-Y49 VanDerWaalsContact C-N 3.28Å; D47-Y49 PolarHBondContact O-N 2.84Å; D47-T50 PolarHBondContact O-N 3.26Å; D47-A51 WeakPolarHBondContact O-CB 3.41Å; D47-A51 PolarHBondContact O-N 2.94Å; D47-H68 IonicContact OD1-CD2 3.91Å; D47-H68 IonicContact OD1-CE1 2.83Å; D47-H68 IonicContact OD1-NE2 3.88Å; D47-H68 PolarHBondContact OD1-NE2 2.61Å
48D98.8Very high98.7Very high94 Ų9447.1 Ų47.150%0.50328%0.284SS..Hα-helixtrans-60.9-41177.5-64.5-39.7000111.1T45 A51 K52T45-D48 PolarHBondContact O-N 2.79Å; T45-D48 WeakPolarHBondContact OG1-CB 3.48Å; T45-D48 PolarHBondContact OG1-N 2.83Å; T45-D48 PolarHBondContact OG1-OD2 2.96Å; D48-A51 PolarHBondContact O-N 3.44Å; D48-K52 VanDerWaalsContact O-CB 3.31Å; D48-K52 WeakPolarHBondContact O-CB 3.36Å; D48-K52 PolarHBondContact O-N 3.4Å
49Y98.8Very high98.7Very high11 Ų1152.6 Ų52.64%0.04332%0.319CS..Hα-helixtrans-66.8-40.1178.9-159.5-178.9000112W16 F36 P38 Q44 T45 D47 T53 G87 W119W16-Y49 HydrophobicContact CH2-CE2 4.34Å; W16-Y49 AromaticContact CZ2-CE2 3.87Å; W16-Y49 HydrophobicContact CZ2-CE2 3.87Å; F36-Y49 HydrophobicContact CE1-CD1 4.06Å; F36-Y49 HydrophobicContact CE1-CD2 4.09Å; F36-Y49 AromaticContact CE1-CG 3.79Å; F36-Y49 HydrophobicContact CE1-CG 3.79Å; F36-Y49 AromaticContact CZ-CD1 3.9Å; F36-Y49 HydrophobicContact CZ-CD1 3.9Å; F36-Y49 AromaticContact CZ-CD2 3.86Å; F36-Y49 HydrophobicContact CZ-CD2 3.86Å; F36-Y49 HydrophobicContact CZ-CE1 4Å; F36-Y49 AromaticContact CZ-CE2 3.95Å; F36-Y49 HydrophobicContact CZ-CE2 3.95Å; F36-Y49 AromaticContact CZ-CG 3.84Å; F36-Y49 HydrophobicContact CZ-CG 3.84Å; P38-Y49 HydrophobicContact CB-CD1 4.43Å; Q44-Y49 VanDerWaalsContact NE2-CD2 3.26Å; T45-Y49 PolarHBondContact O-N 3.3Å; D47-Y49 VanDerWaalsContact C-N 3.28Å; D47-Y49 PolarHBondContact O-N 2.84Å; Y49-T53 WeakPolarHBondContact O-CB 3.25Å; Y49-T53 PolarHBondContact O-N 3.32Å; Y49-T53 PolarHBondContact O-OG1 2.88Å; Y49-G87 VanDerWaalsContact CE1-O 3.31Å; Y49-G87 WeakPolarHBondContact CE1-O 3.34Å; Y49-G87 PolarHBondContact OH-N 2.82Å; Y49-G87 VanDerWaalsContact OH-N 3.16Å; Y49-G87 PolarHBondContact OH-O 3.36Å; Y49-W119 HydrophobicContact CE2-CZ2 4.01Å; Y49-W119 AromaticContact CZ-CZ2 3.99Å; Y49-W119 WeakPolarHBondContact OH-CZ2 3.36Å; Y49-W119 PolarHBondContact OH-NE1 3.23Å
50T98.9Very high98.6Very high16 Ų1654.1 Ų54.110%0.09833%0.327CS..Hα-helixtrans-63.8-47.8175.1-59.80000110.7F36 W46 D47 K52 T53 A54 V64 G66 H68F36-T50 HydrophobicContact CD1-CG2 4.4Å; F36-T50 WeakPolarHBondContact CD1-OG1 3.4Å; W46-T50 VanDerWaalsContact O-CB 3.29Å; W46-T50 WeakPolarHBondContact O-CB 3.38Å; W46-T50 PolarHBondContact O-N 2.92Å; W46-T50 PolarHBondContact O-OG1 3.09Å; D47-T50 PolarHBondContact O-N 3.26Å; T50-K52 VanDerWaalsContact C-N 3.33Å; T50-K52 PolarHBondContact O-N 2.9Å; T50-T53 PolarHBondContact O-N 3.47Å; T50-T53 VanDerWaalsContact O-N 3.17Å; T50-A54 WeakPolarHBondContact O-CB 3.41Å; T50-A54 PolarHBondContact O-N 3.07Å; T50-V64 HydrophobicContact CG2-CG1 4.47Å; T50-G66 VanDerWaalsContact CG2-N 3.35Å; T50-H68 PolarHBondContact OG1-CE1 2.7Å; T50-H68 VanDerWaalsContact OG1-CE1 3.27Å
51A98.8Very high98.6Very high59 Ų5956.2 Ų56.249%0.48835%0.349SS..Hα-helixtrans-60.5-42.6178.700000111.8D47 D48 T53 A54 A55D47-A51 WeakPolarHBondContact O-CB 3.41Å; D47-A51 PolarHBondContact O-N 2.94Å; D48-A51 PolarHBondContact O-N 3.44Å; A51-T53 VanDerWaalsContact C-N 3.35Å; A51-T53 PolarHBondContact O-N 3.45Å; A51-A54 PolarHBondContact O-N 2.87Å; A51-A55 WeakPolarHBondContact O-CB 3.17Å; A51-A55 PolarHBondContact O-N 3.34Å
52K98.8Very high98.6Very high92 Ų9256.3 Ų56.340%0.435%0.348SS..Hα-helixtrans-60.5-43174.8-173.9-177.8-179.6-176.20112.1W16 D48 T50 V56W16-K52 HydrophobicContact CD2-CD 4.36Å; W16-K52 HydrophobicContact CE3-CD 4.25Å; W16-K52 HydrophobicContact CE3-CG 4Å; W16-K52 HydrophobicContact CH2-CG 4.41Å; W16-K52 HydrophobicContact CZ3-CD 4.36Å; W16-K52 HydrophobicContact CZ3-CG 3.87Å; D48-K52 VanDerWaalsContact O-CB 3.31Å; D48-K52 WeakPolarHBondContact O-CB 3.36Å; D48-K52 PolarHBondContact O-N 3.4Å; T50-K52 VanDerWaalsContact C-N 3.33Å; T50-K52 PolarHBondContact O-N 2.9Å; K52-V56 PolarHBondContact O-N 3.03Å
53T98.8Very high98.6Very high0 Ų056.4 Ų56.40%035%0.352CS..Hα-helixtrans-68-42.4177.8-54.20000111.6F36 Y49 T50 A51 A55 V56 L57 V64 I84 W119F36-T53 HydrophobicContact CD2-CG2 3.95Å; F36-T53 HydrophobicContact CE2-CG2 4.12Å; F36-T53 HydrophobicContact CG-CG2 4.31Å; F36-T53 WeakPolarHBondContact CZ-OG1 3.19Å; Y49-T53 WeakPolarHBondContact O-CB 3.25Å; Y49-T53 PolarHBondContact O-N 3.32Å; Y49-T53 PolarHBondContact O-OG1 2.88Å; T50-T53 PolarHBondContact O-N 3.47Å; T50-T53 VanDerWaalsContact O-N 3.17Å; A51-T53 VanDerWaalsContact C-N 3.35Å; A51-T53 PolarHBondContact O-N 3.45Å; T53-A55 PolarHBondContact O-N 2.85Å; T53-V56 WeakPolarHBondContact O-CG1 3.39Å; T53-V56 PolarHBondContact O-N 2.95Å; T53-L57 HydrophobicContact CG2-CD1 4.08Å; T53-L57 WeakPolarHBondContact O-CG 3.41Å; T53-L57 PolarHBondContact O-N 2.98Å; T53-V64 HydrophobicContact CG2-CG1 4.43Å; T53-I84 HydrophobicContact CG2-CG2 4.29Å; T53-W119 HydrophobicContact CG2-CH2 4.26Å
54A98.8Very high98.6Very high29 Ų2950.2 Ų50.224%0.2431%0.314CS..Hα-helixtrans-59.7-46.317500000111.5T50 A51 V56 L57 A58 V64T50-A54 WeakPolarHBondContact O-CB 3.41Å; T50-A54 PolarHBondContact O-N 3.07Å; A51-A54 PolarHBondContact O-N 2.87Å; A54-V56 PolarHBondContact O-N 2.86Å; A54-L57 PolarHBondContact O-N 2.82Å; A54-A58 WeakPolarHBondContact O-CB 3.43Å; A54-A58 PolarHBondContact O-N 2.97Å; A54-V64 HydrophobicContact CB-CB 3.87Å; A54-V64 HydrophobicContact CB-CG1 4.48Å; A54-V64 HydrophobicContact CB-CG2 4.37Å
55A98.7Very high98.7Very high69 Ų6949.9 Ų49.957%0.5732%0.317SS*.Hα-helixtrans-61.2-40.9-178.100000112.9A51 T53A51-A55 WeakPolarHBondContact O-CB 3.17Å; A51-A55 PolarHBondContact O-N 3.34Å; T53-A55 PolarHBondContact O-N 2.85Å
56V98.5Very high98.7Very high28 Ų2846.6 Ų46.617%0.1730%0.297CS..Hα-helixtrans-74.4-27.7-178.584.30000112.8W16 L17 L21 K52 T53 A54 P59W16-V56 HydrophobicContact CE3-CB 4.21Å; W16-V56 HydrophobicContact CE3-CG1 4.02Å; W16-V56 HydrophobicContact CE3-CG2 4.43Å; W16-V56 HydrophobicContact CH2-CG1 4.41Å; W16-V56 HydrophobicContact CZ3-CB 4.05Å; W16-V56 HydrophobicContact CZ3-CG1 3.5Å; W16-V56 VanDerWaalsContact CZ3-CG1 3.5Å; L17-V56 HydrophobicContact CB-CG1 4.4Å; L17-V56 HydrophobicContact CB-CG2 4.46Å; L17-V56 HydrophobicContact CD1-CG1 4.08Å; L21-V56 HydrophobicContact CD1-CG2 4.41Å; L21-V56 HydrophobicContact CD2-CG2 4.09Å; K52-V56 PolarHBondContact O-N 3.03Å; T53-V56 WeakPolarHBondContact O-CG1 3.39Å; T53-V56 PolarHBondContact O-N 2.95Å; A54-V56 PolarHBondContact O-N 2.86Å; V56-P59 WeakPolarHBondContact O-CD 3.41Å
57L98.6Very high98.7Very high3 Ų344 Ų442%0.01629%0.287CS..Hα-helixtrans-95.4-14-178.6-60.4180000113.8L21 I24 T53 A54 P59 L60 V62 V64 I84L21-L57 HydrophobicContact CD2-CD2 3.99Å; I24-L57 HydrophobicContact CD1-CD2 3.86Å; I24-L57 HydrophobicContact CG2-CD2 4.47Å; T53-L57 HydrophobicContact CG2-CD1 4.08Å; T53-L57 WeakPolarHBondContact O-CG 3.41Å; T53-L57 PolarHBondContact O-N 2.98Å; A54-L57 PolarHBondContact O-N 2.82Å; L57-P59 VanDerWaalsContact C-CD 3.43Å; L57-P59 VanDerWaalsContact C-N 3.33Å; L57-L60 HydrophobicContact CD2-CD1 3.83Å; L57-L60 WeakPolarHBondContact O-CB 3.46Å; L57-L60 PolarHBondContact O-N 2.89Å; L57-V62 HydrophobicContact CB-CB 4.03Å; L57-V62 HydrophobicContact CB-CG1 4.46Å; L57-V62 PolarHBondContact O-N 2.94Å; L57-V64 HydrophobicContact CB-CG2 4.39Å; L57-V64 HydrophobicContact CD1-CG2 4.14Å; L57-I84 HydrophobicContact CD1-CD1 3.38Å
58A98.4Very high98.7Very high59 Ų5941 Ų4149%0.48827%0.27SS..G310 helixtrans-53.3-40.1176.800000113.9A54 L60 G61A54-A58 WeakPolarHBondContact O-CB 3.43Å; A54-A58 PolarHBondContact O-N 2.97Å; A58-L60 PolarHBondContact O-N 2.83Å; A58-L60 VanDerWaalsContact O-N 3.17Å; A58-G61 PolarHBondContact O-N 2.82Å
59P98.3Very high98.6Very high115 Ų11540.3 Ų40.375%0.74727%0.273SS*.G310 helixtrans-62.1-21.2175.8-24.536.1000114.6V56 L57 G61V56-P59 WeakPolarHBondContact O-CD 3.41Å; L57-P59 VanDerWaalsContact C-CD 3.43Å; L57-P59 VanDerWaalsContact C-N 3.33Å; P59-G61 VanDerWaalsContact C-N 3.3Å
60L98.3Very high98.6Very high34 Ų3441.8 Ų41.818%0.17828%0.283CS..G310 helixtrans-87.1-0.7175.4-66.1139.3000112.5L21 I24 A25 L28 L57 A58 V62L21-L60 HydrophobicContact CB-CD1 4.31Å; L21-L60 HydrophobicContact CD2-CD1 3.71Å; I24-L60 HydrophobicContact CG2-CD1 4.36Å; A25-L60 HydrophobicContact CB-CD2 3.34Å; L28-L60 HydrophobicContact CD1-CB 3.97Å; L28-L60 HydrophobicContact CD1-CD2 4.32Å; L57-L60 HydrophobicContact CD2-CD1 3.83Å; L57-L60 WeakPolarHBondContact O-CB 3.46Å; L57-L60 PolarHBondContact O-N 2.89Å; A58-L60 PolarHBondContact O-N 2.83Å; A58-L60 VanDerWaalsContact O-N 3.17Å; L60-V62 VanDerWaalsContact C-N 3.33Å; L60-V62 HydrophobicContact CB-CG2 4.21Å
61G98.3Very high98.6Very high43 Ų4348.3 Ų48.344%0.44332%0.322SS..THydrogen-bonded Turntrans77.413.6-176.200000114.3R32 A58 P59R32-G61 WeakPolarHBondContact CD-O 3.47Å; A58-G61 PolarHBondContact O-N 2.82Å; P59-G61 VanDerWaalsContact C-N 3.3Å
62V98.7Very high98.5Very high8 Ų849.7 Ų49.75%0.04832%0.322CS..  trans-83.7123.7-179.9-179.60000110.1L28 R32 A34 L57 L60 V64 I82L28-V62 HydrophobicContact CD1-CG2 3.75Å; L28-V62 HydrophobicContact CD2-CG2 3.69Å; L28-V62 HydrophobicContact CG-CG2 4.39Å; R32-V62 CarbonylContact O-C 3.55Å; R32-V62 WeakPolarHBondContact O-CA 3.36Å; A34-V62 HydrophobicContact CB-CG1 3.57Å; L57-V62 HydrophobicContact CB-CB 4.03Å; L57-V62 HydrophobicContact CB-CG1 4.46Å; L57-V62 PolarHBondContact O-N 2.94Å; L60-V62 VanDerWaalsContact C-N 3.33Å; L60-V62 HydrophobicContact CB-CG2 4.21Å; V62-V64 HydrophobicContact CG1-CG2 3.97Å; V62-I82 HydrophobicContact CG1-CD1 4.12Å; V62-I82 HydrophobicContact CG2-CD1 4.3Å
63S98.6Very high98.5Very high77 Ų7746.9 Ų46.954%0.53831%0.313SS..EExtended strand (participates in β ladder)trans-87.7122.3169.3-176.20000109.3R32 A34R32-S63 PolarHBondContact O-N 2.8Å; A34-S63 PolarHBondContact N-O 3.1Å
64V98.9Very high98.5Very high19 Ų1949.1 Ų49.112%0.11533%0.326CS..EExtended strand (participates in β ladder)trans-111.4125.5-175.2-179.20000110.1A34 F36 T50 T53 A54 L57 V62 I84A34-V64 HydrophobicContact CB-CG2 4.31Å; A34-V64 WeakPolarHBondContact O-CA 3.24Å; F36-V64 HydrophobicContact CB-CG1 3.65Å; T50-V64 HydrophobicContact CG2-CG1 4.47Å; T53-V64 HydrophobicContact CG2-CG1 4.43Å; A54-V64 HydrophobicContact CB-CB 3.87Å; A54-V64 HydrophobicContact CB-CG1 4.48Å; A54-V64 HydrophobicContact CB-CG2 4.37Å; L57-V64 HydrophobicContact CB-CG2 4.39Å; L57-V64 HydrophobicContact CD1-CG2 4.14Å; V62-V64 HydrophobicContact CG1-CG2 3.97Å; V64-I84 HydrophobicContact CG2-CD1 4.39Å
65T98.9Very high98.5Very high61 Ų6149.1 Ų49.137%0.37433%0.326SS..EExtended strand (participates in β ladder)trans-116.1125172.5-60.50000110.1A34 V35 F36 I67 V70A34-T65 PolarHBondContact O-N 3.17Å; V35-T65 CarbonylContact C-O 3.52Å; V35-T65 WeakPolarHBondContact CA-O 3.42Å; F36-T65 PolarHBondContact N-O 3.38Å; T65-I67 PolarHBondContact O-N 3.39Å; T65-V70 HydrophobicContact CG2-CG1 3.51Å
66G98.9Very high98.5Very high2 Ų247 Ų472%0.02131%0.309CS..EExtended strand (participates in β ladder)trans-70.1126.6175.700000110.6T50 H68 S69T50-G66 VanDerWaalsContact CG2-N 3.35Å; G66-H68 PolarHBondContact O-N 2.81Å; G66-H68 VanDerWaalsContact O-N 3.14Å; G66-S69 PolarHBondContact O-N 2.78Å; G66-S69 VanDerWaalsContact O-N 3.16Å; G66-S69 PolarHBondContact O-OG 3.43Å
67I98.9Very high98.5Very high3 Ų345.7 Ų45.72%0.01530%0.3CS..THydrogen-bonded Turntrans-67.4-18.5-174.1-158.461.5000113.1V35 F36 I37 F39 T65 S69 V70 P73 A76 I77 L102V35-I67 HydrophobicContact CB-CD1 4.27Å; V35-I67 HydrophobicContact CG1-CD1 4.21Å; F36-I67 WeakPolarHBondContact O-CB 3.49Å; F36-I67 WeakPolarHBondContact O-CG2 3.23Å; F36-I67 PolarHBondContact O-N 2.93Å; I37-I67 HydrophobicContact CD1-CB 3.87Å; I37-I67 HydrophobicContact CD1-CG1 4.09Å; I37-I67 HydrophobicContact CD1-CG2 3.69Å; F39-I67 HydrophobicContact CE1-CG2 4.43Å; F39-I67 HydrophobicContact CE2-CG2 3.67Å; F39-I67 HydrophobicContact CZ-CG2 3.51Å; T65-I67 PolarHBondContact O-N 3.39Å; I67-S69 VanDerWaalsContact C-N 3.31Å; I67-V70 HydrophobicContact CD1-CG2 3.95Å; I67-V70 WeakPolarHBondContact O-CG2 3.28Å; I67-P73 HydrophobicContact CD1-CB 3.9Å; I67-P73 WeakPolarHBondContact CD1-O 3.19Å; I67-P73 HydrophobicContact CG1-CB 3.78Å; I67-A76 HydrophobicContact CD1-CB 3.8Å; I67-I77 HydrophobicContact CD1-CD1 4.16Å; I67-I77 HydrophobicContact CD1-CG1 3.78Å; I67-I77 HydrophobicContact CG1-CD1 4.2Å; I67-I77 HydrophobicContact CG1-CG1 4.3Å; I67-L102 HydrophobicContact CG1-CD1 4.46Å
68H98.6Very high98.5Very high40 Ų4050.1 Ų50.119%0.18532%0.321CS..THydrogen-bonded Turntrans-77.4-15.6178.867-66.1000113.2P38 F39 W46 D47 T50 G66P38-H68 HydrophobicContact CG-CB 4.36Å; F39-H68 HydrophobicContact CE1-CB 4.03Å; W46-H68 HydrophobicContact CE3-CB 3.68Å; W46-H68 HydrophobicContact CZ3-CB 4.29Å; W46-H68 PolarHBondContact O-CE1 3.28Å; D47-H68 IonicContact OD1-CD2 3.91Å; D47-H68 IonicContact OD1-CE1 2.83Å; D47-H68 IonicContact OD1-NE2 3.88Å; D47-H68 PolarHBondContact OD1-NE2 2.61Å; T50-H68 PolarHBondContact OG1-CE1 2.7Å; T50-H68 VanDerWaalsContact OG1-CE1 3.27Å; G66-H68 PolarHBondContact O-N 2.81Å; G66-H68 VanDerWaalsContact O-N 3.14Å
69S98.3Very high98.5Very high79 Ų7953.4 Ų53.455%0.55233%0.331SS*.SBendtrans-103.4-3.9-176.466.10000114.3G66 I67G66-S69 PolarHBondContact O-N 2.78Å; G66-S69 VanDerWaalsContact O-N 3.16Å; G66-S69 PolarHBondContact O-OG 3.43Å; I67-S69 VanDerWaalsContact C-N 3.31Å
70V98.4Very high98.5Very high41 Ų4148.5 Ų48.525%0.24830%0.299CS..  trans-88.9150.5177.5-60.40000111.9T65 I67 P73 A76T65-V70 HydrophobicContact CG2-CG1 3.51Å; I67-V70 HydrophobicContact CD1-CG2 3.95Å; I67-V70 WeakPolarHBondContact O-CG2 3.28Å; V70-P73 HydrophobicContact CG2-CB 4.01Å; V70-A76 HydrophobicContact CB-CB 4.44Å; V70-A76 HydrophobicContact CG1-CB 4.39Å; V70-A76 HydrophobicContact CG2-CB 3.89Å
71V97.8Very high98.5Very high153 Ų15350.4 Ų50.493%0.92731%0.308SS*.SBendtrans-69.7-42.8178.21780000111.3P73V71-P73 WeakPolarHBondContact O-CD 3.34Å
72D98.3Very high98.5Very high89 Ų8948.4 Ų48.448%0.47629%0.287SS..  trans-119.391.8179.4-169-22.5000110V74 A75 A76D72-V74 VanDerWaalsContact C-N 3.3Å; D72-V74 PolarHBondContact O-N 3.03Å; D72-V74 PolarHBondContact OD1-N 2.68Å; D72-A75 HydrophobicContact CB-CB 3.99Å; D72-A75 VanDerWaalsContact CG-CB 3.43Å; D72-A75 PolarHBondContact OD1-N 3.5Å; D72-A76 WeakPolarHBondContact O-CB 3.48Å; D72-A76 PolarHBondContact O-N 2.92Å
73P98.5Very high98.6Very high33 Ų3348 Ų4821%0.21429%0.285CS..Hα-helixtrans-68.8-27.8-178.627.9-34.8000112.8I67 V70 V71 I77 L102I67-P73 HydrophobicContact CD1-CB 3.9Å; I67-P73 WeakPolarHBondContact CD1-O 3.19Å; I67-P73 HydrophobicContact CG1-CB 3.78Å; V70-P73 HydrophobicContact CG2-CB 4.01Å; V71-P73 WeakPolarHBondContact O-CD 3.34Å; P73-I77 WeakPolarHBondContact O-CD1 3.39Å; P73-I77 VanDerWaalsContact O-CG1 3.31Å; P73-I77 WeakPolarHBondContact O-CG1 3.5Å; P73-I77 PolarHBondContact O-N 3.38Å; P73-L102 HydrophobicContact CB-CD2 3.91Å; P73-L102 HydrophobicContact CG-CD2 4.13Å
74V98.5Very high98.6Very high47 Ų4744.4 Ų44.429%0.28526%0.259SS..Hα-helixtrans-69.4-50.71781770000109.3D72 A76 I77 E78 L102 P105D72-V74 VanDerWaalsContact C-N 3.3Å; D72-V74 PolarHBondContact O-N 3.03Å; D72-V74 PolarHBondContact OD1-N 2.68Å; V74-A76 VanDerWaalsContact C-N 3.28Å; V74-A76 PolarHBondContact O-N 2.96Å; V74-I77 PolarHBondContact O-N 3.47Å; V74-I77 VanDerWaalsContact O-N 3.14Å; V74-E78 HydrophobicContact CG1-CG 4.38Å; V74-E78 WeakPolarHBondContact O-CG 3.47Å; V74-E78 PolarHBondContact O-N 2.98Å; V74-L102 HydrophobicContact CG2-CD2 4.37Å; V74-P105 HydrophobicContact CG1-CB 4.31Å; V74-P105 HydrophobicContact CG1-CG 3.95Å; V74-P105 HydrophobicContact CG2-CG 4.26Å
75A98.4Very high98.6Very high29 Ų2943.5 Ų43.524%0.2425%0.254CS..Hα-helixtrans-61.3-37.1176.800000112.2D72 E78 N79D72-A75 HydrophobicContact CB-CB 3.99Å; D72-A75 VanDerWaalsContact CG-CB 3.43Å; D72-A75 PolarHBondContact OD1-N 3.5Å; A75-E78 PolarHBondContact O-N 3.45Å; A75-N79 PolarHBondContact O-N 3.44Å; A75-N79 PolarHBondContact O-ND2 3.48Å
76A98.7Very high98.6Very high24 Ų2440.6 Ų40.620%0.19824%0.236CC..Hα-helixtrans-62.6-41.9175.800000112.2V35 I67 V70 D72 V74 A80V35-A76 HydrophobicContact CG1-CB 4.25Å; I67-A76 HydrophobicContact CD1-CB 3.8Å; V70-A76 HydrophobicContact CB-CB 4.44Å; V70-A76 HydrophobicContact CG1-CB 4.39Å; V70-A76 HydrophobicContact CG2-CB 3.89Å; D72-A76 WeakPolarHBondContact O-CB 3.48Å; D72-A76 PolarHBondContact O-N 2.92Å; V74-A76 VanDerWaalsContact C-N 3.28Å; V74-A76 PolarHBondContact O-N 2.96Å; A76-A80 PolarHBondContact O-N 3.33Å
77I98.8Very high98.6Very high0 Ų040.9 Ų40.90%024%0.238CC..Hα-helixtrans-66.8-45.7175.4-70.5158.9000110.7V35 I67 P73 V74 N79 A80 L102 P105 I106 V109V35-I77 HydrophobicContact CG2-CG1 4.2Å; I67-I77 HydrophobicContact CD1-CD1 4.16Å; I67-I77 HydrophobicContact CD1-CG1 3.78Å; I67-I77 HydrophobicContact CG1-CD1 4.2Å; I67-I77 HydrophobicContact CG1-CG1 4.3Å; P73-I77 WeakPolarHBondContact O-CD1 3.39Å; P73-I77 VanDerWaalsContact O-CG1 3.31Å; P73-I77 WeakPolarHBondContact O-CG1 3.5Å; P73-I77 PolarHBondContact O-N 3.38Å; V74-I77 PolarHBondContact O-N 3.47Å; V74-I77 VanDerWaalsContact O-N 3.14Å; I77-N79 PolarHBondContact O-N 2.89Å; I77-A80 WeakPolarHBondContact O-CB 3.27Å; I77-A80 PolarHBondContact O-N 2.96Å; I77-L102 HydrophobicContact CD1-CB 4.06Å; I77-L102 HydrophobicContact CD1-CD1 4.47Å; I77-L102 HydrophobicContact CD1-CD2 3.8Å; I77-L102 HydrophobicContact CD1-CG 4.3Å; I77-P105 HydrophobicContact CB-CB 4.38Å; I77-P105 HydrophobicContact CD1-CB 4.42Å; I77-P105 HydrophobicContact CG2-CB 3.96Å; I77-P105 WeakPolarHBondContact CG2-O 3.36Å; I77-I106 HydrophobicContact CD1-CG1 3.97Å; I77-I106 HydrophobicContact CG1-CG1 4.47Å; I77-I106 HydrophobicContact CG2-CG1 4.14Å; I77-V109 HydrophobicContact CG2-CB 4.34Å; I77-V109 HydrophobicContact CG2-CG1 3.63Å; I77-V109 WeakPolarHBondContact O-CG2 3.29Å
78E98.2Very high98.6Very high97 Ų9742.5 Ų42.545%0.45326%0.256SS..Hα-helixtrans-62.1-25.6-176.5-74.6179168.200114.1V74 A75 R112V74-E78 HydrophobicContact CG1-CG 4.38Å; V74-E78 WeakPolarHBondContact O-CG 3.47Å; V74-E78 PolarHBondContact O-N 2.98Å; A75-E78 PolarHBondContact O-N 3.45Å; E78-R112 PolarHBondContact O-NH2 3.4Å
79N98.2Very high98.6Very high128 Ų12841.4 Ų41.468%0.68425%0.251SS*.THydrogen-bonded Turntrans-99.1-2.9177.9-68-66000113.6A75 I77A75-N79 PolarHBondContact O-N 3.44Å; A75-N79 PolarHBondContact O-ND2 3.48Å; I77-N79 PolarHBondContact O-N 2.89Å
80A98.5Very high98.6Very high11 Ų1137.6 Ų37.69%0.09123%0.225CC..  trans-76.4137-17800000111.6V35 A76 I77V35-A80 HydrophobicContact CB-CB 4.34Å; V35-A80 HydrophobicContact CG1-CB 3.9Å; V35-A80 HydrophobicContact CG2-CB 3.7Å; A76-A80 PolarHBondContact O-N 3.33Å; I77-A80 WeakPolarHBondContact O-CB 3.27Å; I77-A80 PolarHBondContact O-N 2.96Å
81E98.7Very high98.6Very high75 Ų7536.6 Ų36.635%0.3522%0.217SC..SBendtrans-80.5-24.2169.6-65170.1103.900112R31 R32 S33 A114 L115R31-E81 WeakPolarHBondContact CA-OE1 3.49Å; R31-E81 HydrophobicContact CB-CB 3.83Å; R31-E81 WeakPolarHBondContact CD-O 3.39Å; R31-E81 HydrophobicContact CG-CB 3.92Å; R32-E81 PolarHBondContact N-OE2 3.46Å; S33-E81 WeakPolarHBondContact CB-OE2 3.41Å; S33-E81 PolarHBondContact N-OE2 2.99Å; S33-E81 PolarHBondContact O-N 3.14Å; S33-E81 VanDerWaalsContact O-N 3.09Å; S33-E81 VanDerWaalsContact OG-CG 3.24Å; S33-E81 WeakPolarHBondContact OG-CG 3.23Å; S33-E81 PolarHBondContact OG-N 2.86Å; S33-E81 PolarHBondContact OG-OE2 3.01Å; E81-A114 CarbonylContact O-C 3.51Å; E81-A114 VanDerWaalsContact O-CA 3.23Å; E81-A114 WeakPolarHBondContact O-CA 3.39Å; E81-A114 WeakPolarHBondContact O-CB 3.47Å; E81-L115 PolarHBondContact O-N 2.93Å
82I98.9Very high98.7Very high1 Ų131 Ų311%0.00518%0.181CC..EExtended strand (participates in β ladder)trans-136.8131.6-176.1-47.6166.9000109.4L28 R31 S33 A34 V35 V62 I84 L115 I117L28-I82 HydrophobicContact CD2-CD1 3.31Å; L28-I82 HydrophobicContact CD2-CG1 4.43Å; R31-I82 HydrophobicContact CB-CD1 3.92Å; R31-I82 HydrophobicContact CB-CG1 3.82Å; S33-I82 PolarHBondContact O-N 3.16Å; A34-I82 VanDerWaalsContact CA-O 3.29Å; A34-I82 WeakPolarHBondContact CA-O 3.16Å; A34-I82 HydrophobicContact CB-CB 3.85Å; A34-I82 HydrophobicContact CB-CD1 4.36Å; A34-I82 HydrophobicContact CB-CG2 4.3Å; V35-I82 PolarHBondContact N-O 2.85Å; V62-I82 HydrophobicContact CG1-CD1 4.12Å; V62-I82 HydrophobicContact CG2-CD1 4.3Å; I82-I84 HydrophobicContact CG2-CD1 4.33Å; I82-I84 HydrophobicContact CG2-CG1 3.75Å; I82-L115 CarbonylContact C-O 3.59Å; I82-L115 VanDerWaalsContact CA-O 3.27Å; I82-L115 WeakPolarHBondContact CA-O 3.36Å; I82-L115 HydrophobicContact CG1-CB 4.37Å; I82-L115 HydrophobicContact CG2-CB 4.31Å; I82-L115 HydrophobicContact CG2-CD2 4.36Å; I82-L115 HydrophobicContact CG2-CG 4.31Å; I82-L115 WeakPolarHBondContact CG2-O 3.33Å; I82-I117 HydrophobicContact CG2-CD1 3.89Å; I82-I117 HydrophobicContact CG2-CG1 4.44Å
83V98.9Very high98.7Very high0 Ų026.8 Ų26.80%016%0.158CC..EExtended strand (participates in β ladder)trans-109.5116.6169.5-178.40000108.5V35 I37 V85 I106 V109 V110 L115 Y116 I117V35-V83 HydrophobicContact CG2-CB 4.46Å; V35-V83 HydrophobicContact CG2-CG1 4.43Å; V35-V83 HydrophobicContact CG2-CG2 4.06Å; I37-V83 HydrophobicContact CD1-CG1 4.49Å; I37-V83 HydrophobicContact CG1-CG1 4.04Å; V83-V85 HydrophobicContact CG1-CG2 4.16Å; V83-I106 HydrophobicContact CG1-CG1 4.33Å; V83-I106 HydrophobicContact CG1-CG2 4.05Å; V83-V109 HydrophobicContact CG2-CG1 3.72Å; V83-V110 HydrophobicContact CB-CG2 4.48Å; V83-V110 HydrophobicContact CG2-CG2 4.32Å; V83-L115 PolarHBondContact N-O 2.98Å; V83-Y116 HydrophobicContact CB-CD2 4.42Å; V83-Y116 HydrophobicContact CG1-CD2 4.37Å; V83-Y116 WeakPolarHBondContact O-CA 3.22Å; V83-I117 PolarHBondContact O-N 3.17Å
84I98.9Very high98.7Very high1 Ų125.2 Ų25.21%0.00515%0.148CC..EExtended strand (participates in β ladder)trans-107.9124.8-179.1-53.1176000108.8A34 V35 F36 I37 T53 L57 V64 I82 I117 W119A34-I84 HydrophobicContact CB-CD1 3.63Å; A34-I84 HydrophobicContact CB-CG1 4.16Å; V35-I84 PolarHBondContact O-N 3.09Å; F36-I84 CarbonylContact C-O 3.53Å; F36-I84 WeakPolarHBondContact CA-O 3.41Å; F36-I84 HydrophobicContact CD2-CB 3.95Å; F36-I84 HydrophobicContact CD2-CG2 3.73Å; F36-I84 WeakPolarHBondContact CD2-O 3.31Å; F36-I84 HydrophobicContact CE2-CG2 4.15Å; I37-I84 PolarHBondContact N-O 3.19Å; T53-I84 HydrophobicContact CG2-CG2 4.29Å; L57-I84 HydrophobicContact CD1-CD1 3.38Å; V64-I84 HydrophobicContact CG2-CD1 4.39Å; I82-I84 HydrophobicContact CG2-CD1 4.33Å; I82-I84 HydrophobicContact CG2-CG1 3.75Å; I84-I117 CarbonylContact C-O 3.45Å; I84-I117 VanDerWaalsContact CA-O 3.31Å; I84-I117 WeakPolarHBondContact CA-O 3.4Å; I84-W119 HydrophobicContact CG2-CH2 3.89Å; I84-W119 HydrophobicContact CG2-CZ3 3.47Å; I84-W119 VanDerWaalsContact CG2-CZ3 3.47Å
85V99Very high98.8Very high0 Ų025.1 Ų25.10%014%0.144CC..EExtended strand (participates in β ladder)trans-118.7115.6-178.9-172.50000110.5I37 V83 L93 Y116 I117 G118 W119 L125I37-V85 HydrophobicContact CB-CB 4.47Å; I37-V85 HydrophobicContact CB-CG1 4.32Å; I37-V85 HydrophobicContact CB-CG2 4.09Å; I37-V85 HydrophobicContact CG1-CG2 3.91Å; V83-V85 HydrophobicContact CG1-CG2 4.16Å; V85-L93 HydrophobicContact CG1-CD1 3.86Å; V85-L93 HydrophobicContact CG1-CD2 3.68Å; V85-L93 HydrophobicContact CG1-CG 4.37Å; V85-Y116 HydrophobicContact CB-CE2 4.37Å; V85-Y116 HydrophobicContact CG2-CD2 4.38Å; V85-Y116 HydrophobicContact CG2-CE2 3.43Å; V85-Y116 VanDerWaalsContact CG2-CE2 3.43Å; V85-Y116 WeakPolarHBondContact CG2-OH 3.45Å; V85-I117 PolarHBondContact N-O 2.8Å; V85-G118 WeakPolarHBondContact O-CA 3.47Å; V85-W119 PolarHBondContact O-N 3.28Å; V85-L125 HydrophobicContact CG1-CD2 3.94Å
86G98.7Very high98.8Very high0 Ų025.3 Ų25.30%014%0.14CC..  trans-75.8155.6-176.300000114.6I37 A40I37-G86 PolarHBondContact O-N 2.69Å; A40-G86 VanDerWaalsContact CB-O 3.24Å; A40-G86 WeakPolarHBondContact CB-O 3.41Å
87G98.7Very high98.8Very high7 Ų724.2 Ų24.27%0.07213%0.13CC..  trans-73.8163.6167.200000112.9A40 Y49 W119A40-G87 WeakPolarHBondContact CB-O 3.46Å; Y49-G87 VanDerWaalsContact CE1-O 3.31Å; Y49-G87 WeakPolarHBondContact CE1-O 3.34Å; Y49-G87 PolarHBondContact OH-N 2.82Å; Y49-G87 VanDerWaalsContact OH-N 3.16Å; Y49-G87 PolarHBondContact OH-O 3.36Å; G87-W119 WeakPolarHBondContact CA-O 3.45Å; G87-W119 VanDerWaalsContact N-CD1 3.33Å; G87-W119 PolarHBondContact N-O 3.06Å
88G98.8Very high98.8Very high37 Ų3726.5 Ų26.538%0.38114%0.139SC..SBendtrans146.5-138.9-173.700000109.2A40A40-G88 CarbonylContact O-C 3.55Å; A40-G88 VanDerWaalsContact O-CA 3.25Å; A40-G88 WeakPolarHBondContact O-CA 3.49Å
89N98.9Very high98.8Very high17 Ų1726.7 Ų26.79%0.09114%0.14CC..  trans-89.7120174.6-174.1-86.7000112A40 V42 F91 Q92 L93 M136 I138A40-N89 PolarHBondContact O-N 2.87Å; V42-N89 HydrophobicContact CG2-CB 3.75Å; N89-F91 PolarHBondContact O-N 3.42Å; N89-F91 WeakPolarHBondContact OD1-CB 3.45Å; N89-F91 PolarHBondContact OD1-N 3.43Å; N89-F91 VanDerWaalsContact OD1-N 3.11Å; N89-Q92 HydrophobicContact CB-CB 4.33Å; N89-Q92 PolarHBondContact O-N 2.93Å; N89-Q92 PolarHBondContact OD1-N 3.1Å; N89-L93 WeakPolarHBondContact O-CB 3.45Å; N89-L93 PolarHBondContact O-N 2.82Å; N89-M136 PolarHBondContact ND2-O 3.33Å; N89-I138 HydrophobicContact CB-CD1 3.97Å
90T99Very high98.8Very high0 Ų025.7 Ų25.70%013%0.127CC..Hα-helixtrans-65.2-36-177.1-54.80000112.7L93 L94 A121 N124 I130 T133 D135T90-L93 PolarHBondContact O-N 3.44Å; T90-L94 WeakPolarHBondContact O-CB 3.45Å; T90-L94 PolarHBondContact O-N 2.9Å; T90-A121 WeakPolarHBondContact OG1-CA 3.22Å; T90-A121 WeakPolarHBondContact OG1-CB 3.46Å; T90-N124 HydrophobicContact CG2-CB 3.79Å; T90-I130 HydrophobicContact CG2-CB 3.74Å; T90-I130 HydrophobicContact CG2-CD1 4.23Å; T90-I130 HydrophobicContact CG2-CG2 3.53Å; T90-T133 WeakPolarHBondContact CB-OG1 3.24Å; T90-T133 HydrophobicContact CG2-CG2 4.48Å; T90-T133 PolarHBondContact OG1-OG1 3.44Å; T90-D135 WeakPolarHBondContact CB-OD2 3.39Å; T90-D135 PolarHBondContact N-OD2 2.85Å; T90-D135 PolarHBondContact OG1-OD2 3.24Å
91F98.9Very high98.8Very high20 Ų2027.3 Ų27.39%0.08815%0.145CC..Hα-helixtrans-67.5-44.4178.2-66.3-95.7000111.1N89 L94 K95 I130 T133 D135 P137 V139 P141 F144N89-F91 PolarHBondContact O-N 3.42Å; N89-F91 WeakPolarHBondContact OD1-CB 3.45Å; N89-F91 PolarHBondContact OD1-N 3.43Å; N89-F91 VanDerWaalsContact OD1-N 3.11Å; F91-L94 PolarHBondContact O-N 3.45Å; F91-K95 VanDerWaalsContact O-CB 3.27Å; F91-K95 WeakPolarHBondContact O-CB 3.19Å; F91-K95 PolarHBondContact O-N 3.04Å; F91-I130 HydrophobicContact CD1-CD1 3.94Å; F91-I130 HydrophobicContact CE1-CD1 4.03Å; F91-I130 HydrophobicContact CG-CD1 4.32Å; F91-I130 HydrophobicContact CZ-CD1 4.49Å; F91-T133 HydrophobicContact CD2-CG2 4.37Å; F91-T133 HydrophobicContact CE2-CG2 3.53Å; F91-T133 HydrophobicContact CZ-CG2 3.89Å; F91-D135 HydrophobicContact CD2-CB 4.14Å; F91-D135 HydrophobicContact CE2-CB 4.21Å; F91-D135 WeakPolarHBondContact CE2-O 3.41Å; F91-P137 HydrophobicContact CD1-CB 4.02Å; F91-P137 HydrophobicContact CD2-CB 4.31Å; F91-P137 HydrophobicContact CE1-CB 3.76Å; F91-P137 HydrophobicContact CE2-CB 4.07Å; F91-P137 HydrophobicContact CG-CB 4.29Å; F91-P137 HydrophobicContact CZ-CB 3.79Å; F91-V139 HydrophobicContact CB-CG2 4.18Å; F91-P141 HydrophobicContact CD1-CG 4.06Å; F91-F144 HydrophobicContact CD1-CE1 4.47Å; F91-F144 AromaticContact CE1-CE1 3.93Å; F91-F144 HydrophobicContact CE1-CE1 3.93Å; F91-F144 HydrophobicContact CE1-CZ 4.39Å
92Q98.9Very high98.8Very high36 Ų3623.8 Ų23.817%0.16813%0.128CC..Hα-helixtrans-65.5-40.6175.5-173.2164.5-84.900112.5F39 G41 N89 K95 Q96 V139F39-Q92 WeakPolarHBondContact O-CG 3.45Å; F39-Q92 PolarHBondContact O-NE2 2.77Å; G41-Q92 PolarHBondContact O-NE2 3.23Å; N89-Q92 HydrophobicContact CB-CB 4.33Å; N89-Q92 PolarHBondContact O-N 2.93Å; N89-Q92 PolarHBondContact OD1-N 3.1Å; Q92-K95 PolarHBondContact O-N 2.81Å; Q92-Q96 HydrophobicContact CG-CG 4.29Å; Q92-Q96 WeakPolarHBondContact O-CB 3.3Å; Q92-Q96 WeakPolarHBondContact O-CG 3.07Å; Q92-Q96 PolarHBondContact O-N 3.48Å; Q92-V139 HydrophobicContact CB-CG2 3.97Å
93L98.9Very high98.8Very high0 Ų024.9 Ų24.90%013%0.134CC..Hα-helixtrans-55.4-54.6173.7173.459.6000111.3I37 F39 A40 V85 N89 T90 K95 Q96 C97 A121 L125I37-L93 HydrophobicContact CG2-CD1 3.92Å; F39-L93 HydrophobicContact CB-CD1 4.13Å; A40-L93 HydrophobicContact CB-CB 3.91Å; A40-L93 HydrophobicContact CB-CD1 4.45Å; A40-L93 HydrophobicContact CB-CD2 4.24Å; A40-L93 HydrophobicContact CB-CG 4.42Å; V85-L93 HydrophobicContact CG1-CD1 3.86Å; V85-L93 HydrophobicContact CG1-CD2 3.68Å; V85-L93 HydrophobicContact CG1-CG 4.37Å; N89-L93 WeakPolarHBondContact O-CB 3.45Å; N89-L93 PolarHBondContact O-N 2.82Å; T90-L93 PolarHBondContact O-N 3.44Å; L93-K95 PolarHBondContact O-N 3.33Å; L93-Q96 PolarHBondContact O-N 3.36Å; L93-C97 WeakPolarHBondContact O-CB 3.18Å; L93-C97 PolarHBondContact O-N 2.89Å; L93-C97 PolarHBondContact O-SG 2.96Å; L93-C97 VanDerWaalsContact O-SG 3.33Å; L93-A121 HydrophobicContact CD2-CB 4Å; L93-L125 HydrophobicContact CD1-CD2 4.11Å; L93-L125 HydrophobicContact CD2-CB 3.91Å; L93-L125 HydrophobicContact CD2-CD1 4.39Å; L93-L125 HydrophobicContact CD2-CD2 3.93Å; L93-L125 HydrophobicContact CD2-CG 4.27Å; L93-L125 HydrophobicContact CG-CD1 4.26Å; L93-L125 HydrophobicContact CG-CD2 3.92Å; L93-L125 HydrophobicContact CG-CG 4.48Å
94L99Very high98.8Very high0 Ų027.7 Ų27.70%016%0.157CC..Hα-helixtrans-62.8-44.3-178.6179.758.6000111.4T90 F91 Q96 C97 R98 L103 L125 I130 P141 G143 D145T90-L94 WeakPolarHBondContact O-CB 3.45Å; T90-L94 PolarHBondContact O-N 2.9Å; F91-L94 PolarHBondContact O-N 3.45Å; L94-Q96 PolarHBondContact O-N 2.63Å; L94-C97 PolarHBondContact O-N 2.8Å; L94-R98 WeakPolarHBondContact O-CB 3.48Å; L94-R98 PolarHBondContact O-N 3.26Å; L94-L103 HydrophobicContact CD1-CD1 3.98Å; L94-L103 HydrophobicContact CD1-CD2 3.94Å; L94-L125 HydrophobicContact CB-CD1 4.18Å; L94-L125 HydrophobicContact CD1-CD1 3.82Å; L94-I130 HydrophobicContact CB-CD1 4.44Å; L94-I130 HydrophobicContact CD2-CD1 3.62Å; L94-I130 HydrophobicContact CD2-CG1 3.85Å; L94-I130 HydrophobicContact CD2-CG2 3.96Å; L94-P141 HydrophobicContact CB-CB 4.03Å; L94-P141 HydrophobicContact CD2-CB 3.83Å; L94-P141 HydrophobicContact CD2-CG 4.21Å; L94-P141 HydrophobicContact CG-CB 3.84Å; L94-G143 VanDerWaalsContact CD2-O 3.24Å; L94-G143 WeakPolarHBondContact CD2-O 3.37Å; L94-D145 WeakPolarHBondContact CD1-O 3.47Å
95K98.9Very high98.8Very high45 Ų4528.4 Ų28.420%0.19616%0.162CC..Hα-helixtrans-54.6-54.1177.5-173.7177.7-173.3-70.30111.6F91 Q92 L93 C97 R98 E99 V139 D140 P141F91-K95 VanDerWaalsContact O-CB 3.27Å; F91-K95 WeakPolarHBondContact O-CB 3.19Å; F91-K95 PolarHBondContact O-N 3.04Å; Q92-K95 PolarHBondContact O-N 2.81Å; L93-K95 PolarHBondContact O-N 3.33Å; K95-C97 PolarHBondContact O-N 3.46Å; K95-R98 PolarHBondContact O-N 2.88Å; K95-E99 WeakPolarHBondContact CE-OE1 3.32Å; K95-E99 HydrophobicContact CG-CG 4.42Å; K95-E99 IonicContact NZ-OE1 2.77Å; K95-E99 PolarHBondContact NZ-OE1 2.93Å; K95-E99 IonicContact NZ-OE2 2.74Å; K95-E99 PolarHBondContact NZ-OE2 3.17Å; K95-E99 WeakPolarHBondContact O-CB 3.47Å; K95-E99 WeakPolarHBondContact O-CG 3.38Å; K95-E99 PolarHBondContact O-N 3.31Å; K95-V139 HydrophobicContact CB-CG2 4.25Å; K95-V139 HydrophobicContact CD-CB 3.83Å; K95-V139 HydrophobicContact CD-CG2 3.76Å; K95-D140 VanDerWaalsContact CD-O 3.31Å; K95-D140 WeakPolarHBondContact CD-O 3.43Å; K95-D140 WeakPolarHBondContact CE-O 3.44Å; K95-P141 HydrophobicContact CB-CB 4.28Å
96Q98.9Very high98.8Very high33 Ų3328.4 Ų28.415%0.15416%0.162CC..Hα-helixtrans-65.3-41.5-177.5-72.1-69.3-30.400111.9F39 W46 Q92 L93 L94 R98 R100F39-Q96 HydrophobicContact CB-CB 3.53Å; F39-Q96 HydrophobicContact CB-CG 3.93Å; F39-Q96 HydrophobicContact CD1-CB 3.93Å; F39-Q96 HydrophobicContact CD1-CG 4.22Å; F39-Q96 HydrophobicContact CD2-CB 3.76Å; F39-Q96 HydrophobicContact CE2-CB 4.47Å; F39-Q96 HydrophobicContact CG-CB 3.46Å; F39-Q96 VanDerWaalsContact CG-CB 3.46Å; F39-Q96 HydrophobicContact CG-CG 4.1Å; W46-Q96 HydrophobicContact CH2-CG 4.4Å; W46-Q96 HydrophobicContact CZ2-CG 4.39Å; Q92-Q96 HydrophobicContact CG-CG 4.29Å; Q92-Q96 WeakPolarHBondContact O-CB 3.3Å; Q92-Q96 WeakPolarHBondContact O-CG 3.07Å; Q92-Q96 PolarHBondContact O-N 3.48Å; L93-Q96 PolarHBondContact O-N 3.36Å; L94-Q96 PolarHBondContact O-N 2.63Å; Q96-R98 VanDerWaalsContact C-N 3.33Å; Q96-R98 PolarHBondContact O-N 3.46Å; Q96-R100 VanDerWaalsContact O-CB 3.25Å; Q96-R100 WeakPolarHBondContact O-CB 3.35Å; Q96-R100 WeakPolarHBondContact O-CD 3.28Å; Q96-R100 WeakPolarHBondContact O-CG 3.4Å; Q96-R100 PolarHBondContact O-N 3.09Å; Q96-R100 VanDerWaalsContact O-N 3.07Å
97C98.9Very high98.8Very high0 Ų029.2 Ų29.20%017%0.167CC..Hα-helixtrans-61.5-41.5175.4-72.40000111.8L93 L94 K95 G101 L102 L103L93-C97 WeakPolarHBondContact O-CB 3.18Å; L93-C97 PolarHBondContact O-N 2.89Å; L93-C97 PolarHBondContact O-SG 2.96Å; L93-C97 VanDerWaalsContact O-SG 3.33Å; L94-C97 PolarHBondContact O-N 2.8Å; K95-C97 PolarHBondContact O-N 3.46Å; C97-G101 PolarHBondContact O-N 3.44Å; C97-L102 PolarHBondContact O-N 2.96Å; C97-L103 HydrophobicContact CB-CD2 3.61Å; C97-L103 HydrophobicContact CB-CG 4.15Å
98R98.7Very high98.8Very high49 Ų4933 Ų3319%0.18519%0.186CC..Hα-helixtrans-67.5-52.1178-178.2172.2-73.3120.3-0111.8L94 K95 Q96 R100 G101 L103 P141 Q142 G143 D145L94-R98 WeakPolarHBondContact O-CB 3.48Å; L94-R98 PolarHBondContact O-N 3.26Å; K95-R98 PolarHBondContact O-N 2.88Å; Q96-R98 VanDerWaalsContact C-N 3.33Å; Q96-R98 PolarHBondContact O-N 3.46Å; R98-R100 PolarHBondContact O-N 3.46Å; R98-G101 PolarHBondContact O-N 3.4Å; R98-L103 HydrophobicContact CB-CD1 3.95Å; R98-L103 HydrophobicContact CG-CD1 4.4Å; R98-P141 WeakPolarHBondContact CD-O 3.48Å; R98-P141 PolarHBondContact NH1-O 3.32Å; R98-Q142 PolarHBondContact NH1-O 2.88Å; R98-G143 PolarHBondContact NH1-O 3.21Å; R98-D145 IonicContact CZ-OD1 3.17Å; R98-D145 IonicContact CZ-OD2 3.44Å; R98-D145 PolarHBondContact NH2-O 2.89Å; R98-D145 IonicContact NH2-OD1 3.07Å; R98-D145 PolarHBondContact NH2-OD1 2.97Å; R98-D145 IonicContact NH2-OD2 2.82Å; R98-D145 PolarHBondContact NH2-OD2 2.72Å
99E98.6Very high98.8Very high100 Ų10031.5 Ų31.547%0.46717%0.169SC..Hα-helixtrans-62-29.2-178-74.2-178.6150.200113.1K95 G101K95-E99 WeakPolarHBondContact CE-OE1 3.32Å; K95-E99 HydrophobicContact CG-CG 4.42Å; K95-E99 IonicContact NZ-OE1 2.77Å; K95-E99 PolarHBondContact NZ-OE1 2.93Å; K95-E99 IonicContact NZ-OE2 2.74Å; K95-E99 PolarHBondContact NZ-OE2 3.17Å; K95-E99 WeakPolarHBondContact O-CB 3.47Å; K95-E99 WeakPolarHBondContact O-CG 3.38Å; K95-E99 PolarHBondContact O-N 3.31Å; E99-G101 VanDerWaalsContact C-N 3.34Å
100R98.5Very high98.8Very high107 Ų10730.7 Ų30.740%0.40417%0.165SC..THydrogen-bonded Turntrans-89.62.1176.7-64.6169.6-178-90.6-3.5113.4F39 Q96 R98 L102F39-R100 VanDerWaalsContact CZ-CD 3.44Å; Q96-R100 VanDerWaalsContact O-CB 3.25Å; Q96-R100 WeakPolarHBondContact O-CB 3.35Å; Q96-R100 WeakPolarHBondContact O-CD 3.28Å; Q96-R100 WeakPolarHBondContact O-CG 3.4Å; Q96-R100 PolarHBondContact O-N 3.09Å; Q96-R100 VanDerWaalsContact O-N 3.07Å; R98-R100 PolarHBondContact O-N 3.46Å; R100-L102 VanDerWaalsContact C-N 3.31Å; R100-L102 HydrophobicContact CB-CD1 3.74Å; R100-L102 HydrophobicContact CB-CD2 4.24Å; R100-L102 HydrophobicContact CB-CG 3.63Å; R100-L102 WeakPolarHBondContact O-CD2 3.4Å; R100-L102 PolarHBondContact O-N 3.11Å
101G98.4Very high98.7Very high46 Ų4636.8 Ų36.847%0.47419%0.191SC..THydrogen-bonded Turntrans66.727.4179.600000114.3C97 R98 E99 P105C97-G101 PolarHBondContact O-N 3.44Å; R98-G101 PolarHBondContact O-N 3.4Å; E99-G101 VanDerWaalsContact C-N 3.34Å; G101-P105 WeakPolarHBondContact O-CD 3.3Å; G101-P105 WeakPolarHBondContact O-CG 3.41Å
102L98.9Very high98.7Very high1 Ų143.8 Ų43.81%0.00522%0.217CC..  trans-94.5-13.9-170.8-51.6178.3000114F39 I67 P73 V74 I77 C97 R100 P105 I106F39-L102 HydrophobicContact CE2-CD1 3.69Å; F39-L102 HydrophobicContact CZ-CD1 4.22Å; I67-L102 HydrophobicContact CG1-CD1 4.46Å; P73-L102 HydrophobicContact CB-CD2 3.91Å; P73-L102 HydrophobicContact CG-CD2 4.13Å; V74-L102 HydrophobicContact CG2-CD2 4.37Å; I77-L102 HydrophobicContact CD1-CB 4.06Å; I77-L102 HydrophobicContact CD1-CD1 4.47Å; I77-L102 HydrophobicContact CD1-CD2 3.8Å; I77-L102 HydrophobicContact CD1-CG 4.3Å; C97-L102 PolarHBondContact O-N 2.96Å; R100-L102 VanDerWaalsContact C-N 3.31Å; R100-L102 HydrophobicContact CB-CD1 3.74Å; R100-L102 HydrophobicContact CB-CD2 4.24Å; R100-L102 HydrophobicContact CB-CG 3.63Å; R100-L102 WeakPolarHBondContact O-CD2 3.4Å; R100-L102 PolarHBondContact O-N 3.11Å; L102-P105 WeakPolarHBondContact O-CD 3.27Å; L102-I106 HydrophobicContact CB-CD1 4.19Å; L102-I106 WeakPolarHBondContact O-CB 3.44Å; L102-I106 WeakPolarHBondContact O-CD1 3.31Å; L102-I106 WeakPolarHBondContact O-CG1 3.4Å; L102-I106 PolarHBondContact O-N 3.47Å
103L98.9Very high98.6Very high23 Ų2343.4 Ų43.412%0.1222%0.223CC..Hα-helixtrans-59.4-52.4-177.9-65.7177.6000112.2L94 C97 R98 I106 T107 L125 L147L94-L103 HydrophobicContact CD1-CD1 3.98Å; L94-L103 HydrophobicContact CD1-CD2 3.94Å; C97-L103 HydrophobicContact CB-CD2 3.61Å; C97-L103 HydrophobicContact CB-CG 4.15Å; R98-L103 HydrophobicContact CB-CD1 3.95Å; R98-L103 HydrophobicContact CG-CD1 4.4Å; L103-I106 PolarHBondContact O-N 3.47Å; L103-T107 PolarHBondContact O-N 3.01Å; L103-T107 PolarHBondContact O-OG1 3.13Å; L103-L125 HydrophobicContact CD2-CD1 4.48Å; L103-L147 HydrophobicContact CB-CD2 4.33Å; L103-L147 HydrophobicContact CD2-CD2 3.81Å; L103-L147 WeakPolarHBondContact O-CD2 3.45Å
104A98.6Very high98.6Very high60 Ų6043.7 Ų43.750%0.49623%0.225SC..Hα-helixtrans-65.3-48.3179.600000112.8I106 T107 D108A104-I106 VanDerWaalsContact C-N 3.31Å; A104-I106 PolarHBondContact O-N 3.03Å; A104-T107 PolarHBondContact O-N 3.41Å; A104-T107 VanDerWaalsContact O-N 3.12Å; A104-D108 WeakPolarHBondContact O-CB 3.46Å; A104-D108 PolarHBondContact O-N 2.84Å
105P98.8Very high98.6Very high16 Ų1643.7 Ų43.710%0.10423%0.225CC..Hα-helixtrans-54.1-42.6174.5-29.735.4000114.2V74 I77 G101 L102 D108 V109V74-P105 HydrophobicContact CG1-CB 4.31Å; V74-P105 HydrophobicContact CG1-CG 3.95Å; V74-P105 HydrophobicContact CG2-CG 4.26Å; I77-P105 HydrophobicContact CB-CB 4.38Å; I77-P105 HydrophobicContact CD1-CB 4.42Å; I77-P105 HydrophobicContact CG2-CB 3.96Å; I77-P105 WeakPolarHBondContact CG2-O 3.36Å; G101-P105 WeakPolarHBondContact O-CD 3.3Å; G101-P105 WeakPolarHBondContact O-CG 3.41Å; L102-P105 WeakPolarHBondContact O-CD 3.27Å; P105-D108 PolarHBondContact O-N 3.5Å; P105-V109 PolarHBondContact O-N 3.36Å
106I98.9Very high98.6Very high0 Ų041.5 Ų41.50%022%0.216CC..Hα-helixtrans-62.6-50.2176.3-69.3166.9000110I37 I77 V83 L102 L103 A104 D108 V109 V110 Y116 L147I37-I106 HydrophobicContact CD1-CD1 4.15Å; I37-I106 HydrophobicContact CG1-CD1 4.21Å; I77-I106 HydrophobicContact CD1-CG1 3.97Å; I77-I106 HydrophobicContact CG1-CG1 4.47Å; I77-I106 HydrophobicContact CG2-CG1 4.14Å; V83-I106 HydrophobicContact CG1-CG1 4.33Å; V83-I106 HydrophobicContact CG1-CG2 4.05Å; L102-I106 HydrophobicContact CB-CD1 4.19Å; L102-I106 WeakPolarHBondContact O-CB 3.44Å; L102-I106 WeakPolarHBondContact O-CD1 3.31Å; L102-I106 WeakPolarHBondContact O-CG1 3.4Å; L102-I106 PolarHBondContact O-N 3.47Å; L103-I106 PolarHBondContact O-N 3.47Å; A104-I106 VanDerWaalsContact C-N 3.31Å; A104-I106 PolarHBondContact O-N 3.03Å; I106-D108 VanDerWaalsContact C-N 3.29Å; I106-D108 PolarHBondContact O-N 2.71Å; I106-V109 WeakPolarHBondContact O-CG1 3.5Å; I106-V109 PolarHBondContact O-N 3.23Å; I106-V110 HydrophobicContact CG2-CG2 4.47Å; I106-V110 VanDerWaalsContact O-CG2 3.26Å; I106-V110 WeakPolarHBondContact O-CG2 3.38Å; I106-V110 PolarHBondContact O-N 2.69Å; I106-V110 VanDerWaalsContact O-N 3.15Å; I106-Y116 HydrophobicContact CG2-CD2 4.47Å; I106-Y116 HydrophobicContact CG2-CE2 4.35Å; I106-L147 HydrophobicContact CB-CD2 3.91Å; I106-L147 HydrophobicContact CG2-CD1 3.68Å; I106-L147 HydrophobicContact CG2-CD2 3.77Å; I106-L147 HydrophobicContact CG2-CG 4.37Å
107T98.7Very high98.6Very high16 Ų1640.1 Ų40.110%0.09821%0.209CC..Hα-helixtrans-59.1-42.8-179.6-65.80000111.5L103 A104 K111 L147 L149L103-T107 PolarHBondContact O-N 3.01Å; L103-T107 PolarHBondContact O-OG1 3.13Å; A104-T107 PolarHBondContact O-N 3.41Å; A104-T107 VanDerWaalsContact O-N 3.12Å; T107-K111 HydrophobicContact CG2-CD 3.98Å; T107-K111 WeakPolarHBondContact O-CB 3.42Å; T107-K111 VanDerWaalsContact O-CG 3.29Å; T107-K111 WeakPolarHBondContact O-CG 3.47Å; T107-K111 PolarHBondContact O-N 2.9Å; T107-L147 PolarHBondContact OG1-O 3.43Å; T107-L149 HydrophobicContact CG2-CD2 4.11Å
108D98.6Very high98.6Very high87 Ų8740.1 Ų40.147%0.46521%0.209SC..Hα-helixtrans-70.3-42.2-176.5-71-18.4000112.5A104 P105 I106 K111 R112A104-D108 WeakPolarHBondContact O-CB 3.46Å; A104-D108 PolarHBondContact O-N 2.84Å; P105-D108 PolarHBondContact O-N 3.5Å; I106-D108 VanDerWaalsContact C-N 3.29Å; I106-D108 PolarHBondContact O-N 2.71Å; D108-K111 PolarHBondContact O-N 3.27Å; D108-R112 WeakPolarHBondContact O-CB 3.31Å; D108-R112 VanDerWaalsContact O-CG 3.32Å; D108-R112 WeakPolarHBondContact O-CG 3.37Å; D108-R112 PolarHBondContact O-N 3.46Å
109V98.6Very high98.6Very high6 Ų638 Ų384%0.03620%0.201CC..Hα-helixtrans-68.1-37.4178.777.20000112.1I77 V83 P105 I106 R112 G113 A114I77-V109 HydrophobicContact CG2-CB 4.34Å; I77-V109 HydrophobicContact CG2-CG1 3.63Å; I77-V109 WeakPolarHBondContact O-CG2 3.29Å; V83-V109 HydrophobicContact CG2-CG1 3.72Å; P105-V109 PolarHBondContact O-N 3.36Å; I106-V109 WeakPolarHBondContact O-CG1 3.5Å; I106-V109 PolarHBondContact O-N 3.23Å; V109-R112 CarbonylContact O-C 3.58Å; V109-R112 PolarHBondContact O-N 3.05Å; V109-G113 PolarHBondContact O-N 3.22Å; V109-A114 HydrophobicContact CB-CB 4.5Å; V109-A114 HydrophobicContact CG1-CB 4.24Å; V109-A114 HydrophobicContact CG2-CB 3.91Å; V109-A114 WeakPolarHBondContact O-CB 3.27Å; V109-A114 PolarHBondContact O-N 3.09Å; V109-A114 VanDerWaalsContact O-N 3.12Å
110V98.7Very high98.6Very high0 Ų034 Ų340%018%0.184CC..Hα-helixtrans-67-41.6175.9175.70000111M1 L3 V83 I106 R112 G113 Y116 L149M1-V110 HydrophobicContact CG-CG1 3.78Å; M1-V110 HydrophobicContact SD-CG1 4.01Å; L3-V110 HydrophobicContact CD2-CG1 3.79Å; V83-V110 HydrophobicContact CB-CG2 4.48Å; V83-V110 HydrophobicContact CG2-CG2 4.32Å; I106-V110 HydrophobicContact CG2-CG2 4.47Å; I106-V110 VanDerWaalsContact O-CG2 3.26Å; I106-V110 WeakPolarHBondContact O-CG2 3.38Å; I106-V110 PolarHBondContact O-N 2.69Å; I106-V110 VanDerWaalsContact O-N 3.15Å; V110-R112 PolarHBondContact O-N 3.36Å; V110-G113 PolarHBondContact O-N 3.5Å; V110-Y116 HydrophobicContact CG2-CD2 4.11Å; V110-L149 HydrophobicContact CB-CD1 4.15Å; V110-L149 HydrophobicContact CB-CD2 3.94Å; V110-L149 HydrophobicContact CG1-CD1 3.98Å; V110-L149 HydrophobicContact CG1-CD2 3.77Å; V110-L149 HydrophobicContact CG1-CG 4.45Å; V110-L149 HydrophobicContact CG2-CD1 4.18Å
111K98.3Very high98.6Very high128 Ų12828.9 Ų28.956%0.55717%0.165SC*.Hα-helixtrans-62.5-29.7173.4-77177.6179.3173.70112.8T107 D108 G113 L149T107-K111 HydrophobicContact CG2-CD 3.98Å; T107-K111 WeakPolarHBondContact O-CB 3.42Å; T107-K111 VanDerWaalsContact O-CG 3.29Å; T107-K111 WeakPolarHBondContact O-CG 3.47Å; T107-K111 PolarHBondContact O-N 2.9Å; D108-K111 PolarHBondContact O-N 3.27Å; K111-G113 VanDerWaalsContact C-N 3.29Å; K111-G113 PolarHBondContact O-N 3.04Å; K111-L149 HydrophobicContact CG-CD2 4.45Å
112R97.6Very high98.7Very high166 Ų16626.7 Ų26.763%0.62614%0.142SC*.THydrogen-bonded Turntrans-79.8-2.4174.4-71.9-174.6-63.61543.1114.5E78 D108 V109 V110E78-R112 PolarHBondContact O-NH2 3.4Å; D108-R112 WeakPolarHBondContact O-CB 3.31Å; D108-R112 VanDerWaalsContact O-CG 3.32Å; D108-R112 WeakPolarHBondContact O-CG 3.37Å; D108-R112 PolarHBondContact O-N 3.46Å; V109-R112 CarbonylContact O-C 3.58Å; V109-R112 PolarHBondContact O-N 3.05Å; V110-R112 PolarHBondContact O-N 3.36Å
113G98Very high98.7Very high28 Ų2826.6 Ų26.629%0.28914%0.142SC..THydrogen-bonded Turntrans114.85.3171.100000115.6R31 V109 V110 K111R31-G113 PolarHBondContact NE-O 3.22Å; R31-G113 PolarHBondContact NH2-O 3.25Å; V109-G113 PolarHBondContact O-N 3.22Å; V110-G113 PolarHBondContact O-N 3.5Å; K111-G113 VanDerWaalsContact C-N 3.29Å; K111-G113 PolarHBondContact O-N 3.04Å
114A98.6Very high98.7Very high6 Ų625.6 Ų25.65%0.0514%0.137CC..PPolyproline II helixtrans-64.7145.6166.800000110.9E81 V109E81-A114 CarbonylContact O-C 3.51Å; E81-A114 VanDerWaalsContact O-CA 3.23Å; E81-A114 WeakPolarHBondContact O-CA 3.39Å; E81-A114 WeakPolarHBondContact O-CB 3.47Å; V109-A114 HydrophobicContact CB-CB 4.5Å; V109-A114 HydrophobicContact CG1-CB 4.24Å; V109-A114 HydrophobicContact CG2-CB 3.91Å; V109-A114 WeakPolarHBondContact O-CB 3.27Å; V109-A114 PolarHBondContact O-N 3.09Å; V109-A114 VanDerWaalsContact O-N 3.12Å
115L98.8Very high98.7Very high0 Ų022.8 Ų22.80%011%0.113CC..EExtended strand (participates in β ladder)trans-79.7128.1175.1170.863.3000109.4E2 Q27 L28 E81 I82 V83 I117E2-L115 HydrophobicContact CB-CB 4.48Å; E2-L115 HydrophobicContact CB-CD1 3.73Å; Q27-L115 HydrophobicContact CB-CD1 4.28Å; Q27-L115 HydrophobicContact CB-CD2 4.25Å; L28-L115 HydrophobicContact CD2-CD2 4.43Å; E81-L115 PolarHBondContact O-N 2.93Å; I82-L115 CarbonylContact C-O 3.59Å; I82-L115 VanDerWaalsContact CA-O 3.27Å; I82-L115 WeakPolarHBondContact CA-O 3.36Å; I82-L115 HydrophobicContact CG1-CB 4.37Å; I82-L115 HydrophobicContact CG2-CB 4.31Å; I82-L115 HydrophobicContact CG2-CD2 4.36Å; I82-L115 HydrophobicContact CG2-CG 4.31Å; I82-L115 WeakPolarHBondContact CG2-O 3.33Å; V83-L115 PolarHBondContact N-O 2.98Å; L115-I117 HydrophobicContact CD1-CG1 4.43Å; L115-I117 HydrophobicContact CD2-CD1 3.87Å; L115-I117 HydrophobicContact CD2-CG1 4.08Å; L115-I117 HydrophobicContact CG-CD1 4.26Å; L115-I117 HydrophobicContact CG-CG1 3.98Å
116Y98.9Very high98.7Very high0 Ų022 Ų220%011%0.108CC..EExtended strand (participates in β ladder)trans-97.7128.1169.8-176-85.6000110.3E2 L3 L4 L5 V83 V85 I106 V110 G122 A126 L147 L149E2-Y116 PolarHBondContact O-N 3.48Å; L3-Y116 CarbonylContact C-O 3.57Å; L3-Y116 WeakPolarHBondContact CA-O 3.17Å; L3-Y116 HydrophobicContact CD2-CD1 4.41Å; L3-Y116 HydrophobicContact CD2-CG 4.17Å; L4-Y116 PolarHBondContact N-O 2.67Å; L5-Y116 HydrophobicContact CD2-CD1 3.69Å; L5-Y116 HydrophobicContact CD2-CE1 3.61Å; V83-Y116 HydrophobicContact CB-CD2 4.42Å; V83-Y116 HydrophobicContact CG1-CD2 4.37Å; V83-Y116 WeakPolarHBondContact O-CA 3.22Å; V85-Y116 HydrophobicContact CB-CE2 4.37Å; V85-Y116 HydrophobicContact CG2-CD2 4.38Å; V85-Y116 HydrophobicContact CG2-CE2 3.43Å; V85-Y116 VanDerWaalsContact CG2-CE2 3.43Å; V85-Y116 WeakPolarHBondContact CG2-OH 3.45Å; I106-Y116 HydrophobicContact CG2-CD2 4.47Å; I106-Y116 HydrophobicContact CG2-CE2 4.35Å; V110-Y116 HydrophobicContact CG2-CD2 4.11Å; Y116-G122 PolarHBondContact OH-O 2.84Å; Y116-A126 HydrophobicContact CD1-CB 4.37Å; Y116-A126 HydrophobicContact CE1-CB 3.73Å; Y116-L147 HydrophobicContact CE2-CD1 3.6Å; Y116-L149 HydrophobicContact CD2-CD1 3.88Å; Y116-L149 HydrophobicContact CE2-CD1 4.19Å; Y116-L149 HydrophobicContact CG-CD1 4.31Å
117I98.9Very high98.7Very high3 Ų322 Ų222%0.01511%0.108CC..EExtended strand (participates in β ladder)trans-121.9119.3171.5-60163.4000108L4 I24 I82 V83 I84 V85 L115L4-I117 HydrophobicContact CB-CG1 4.14Å; L4-I117 HydrophobicContact CB-CG2 4.41Å; L4-I117 HydrophobicContact CD2-CG1 4.5Å; L4-I117 HydrophobicContact CD2-CG2 4.25Å; L4-I117 WeakPolarHBondContact O-CA 3.39Å; I24-I117 HydrophobicContact CD1-CD1 4.37Å; I24-I117 HydrophobicContact CD1-CG2 4.41Å; I24-I117 HydrophobicContact CG1-CD1 4.01Å; I24-I117 HydrophobicContact CG2-CD1 3.98Å; I82-I117 HydrophobicContact CG2-CD1 3.89Å; I82-I117 HydrophobicContact CG2-CG1 4.44Å; V83-I117 PolarHBondContact O-N 3.17Å; I84-I117 CarbonylContact C-O 3.45Å; I84-I117 VanDerWaalsContact CA-O 3.31Å; I84-I117 WeakPolarHBondContact CA-O 3.4Å; V85-I117 PolarHBondContact N-O 2.8Å; L115-I117 HydrophobicContact CD1-CG1 4.43Å; L115-I117 HydrophobicContact CD2-CD1 3.87Å; L115-I117 HydrophobicContact CD2-CG1 4.08Å; L115-I117 HydrophobicContact CG-CD1 4.26Å; L115-I117 HydrophobicContact CG-CG1 3.98Å
118G98.9Very high98.7Very high0 Ų022.7 Ų22.70%011%0.113CC..EExtended strand (participates in β ladder)trans-135.8136.9177.600000111.7L4 L5 L6 V85L4-G118 PolarHBondContact O-N 2.91Å; L5-G118 WeakPolarHBondContact CA-O 3.32Å; L6-G118 PolarHBondContact N-O 3.42Å; V85-G118 WeakPolarHBondContact O-CA 3.47Å
119W98.8Very high98.7Very high4 Ų419.4 Ų19.42%0.01510%0.096CC..EExtended strand (participates in β ladder)trans-119.6142.4171.862.592.8000111.7L6 W16 L17 F36 Y49 T53 I84 V85 G87 A121 G122L6-W119 HydrophobicContact CB-CB 3.83Å; L6-W119 HydrophobicContact CD1-CB 4.19Å; L6-W119 CarbonylContact O-C 3.55Å; L6-W119 VanDerWaalsContact O-CA 3.27Å; L6-W119 WeakPolarHBondContact O-CA 3.29Å; W16-W119 HydrophobicContact CH2-CH2 4.18Å; W16-W119 AromaticContact CH2-CZ2 3.99Å; W16-W119 HydrophobicContact CH2-CZ2 3.99Å; W16-W119 HydrophobicContact CZ2-CH2 4.13Å; W16-W119 AromaticContact CZ2-CZ2 3.5Å; W16-W119 HydrophobicContact CZ2-CZ2 3.5Å; L17-W119 HydrophobicContact CD1-CE3 4.26Å; L17-W119 HydrophobicContact CD1-CH2 4.03Å; L17-W119 HydrophobicContact CD1-CZ2 4.41Å; L17-W119 HydrophobicContact CD1-CZ3 3.94Å; L17-W119 HydrophobicContact CD2-CD2 4.13Å; L17-W119 HydrophobicContact CD2-CE3 4.21Å; L17-W119 HydrophobicContact CD2-CG 4.39Å; F36-W119 AromaticContact CE2-CH2 3.64Å; F36-W119 HydrophobicContact CE2-CH2 3.64Å; F36-W119 HydrophobicContact CE2-CZ2 4.11Å; F36-W119 HydrophobicContact CZ-CH2 4.33Å; F36-W119 HydrophobicContact CZ-CZ2 4.42Å; Y49-W119 HydrophobicContact CE2-CZ2 4.01Å; Y49-W119 AromaticContact CZ-CZ2 3.99Å; Y49-W119 WeakPolarHBondContact OH-CZ2 3.36Å; Y49-W119 PolarHBondContact OH-NE1 3.23Å; T53-W119 HydrophobicContact CG2-CH2 4.26Å; I84-W119 HydrophobicContact CG2-CH2 3.89Å; I84-W119 HydrophobicContact CG2-CZ3 3.47Å; I84-W119 VanDerWaalsContact CG2-CZ3 3.47Å; V85-W119 PolarHBondContact O-N 3.28Å; G87-W119 WeakPolarHBondContact CA-O 3.45Å; G87-W119 VanDerWaalsContact N-CD1 3.33Å; G87-W119 PolarHBondContact N-O 3.06Å; W119-A121 PolarHBondContact O-N 2.9Å; W119-A121 VanDerWaalsContact O-N 3.07Å; W119-G122 PolarHBondContact O-N 3.16Å
120S98.6Very high98.7Very high16 Ų1619.2 Ų19.211%0.11210%0.095CC..THydrogen-bonded Turntrans54.7-111.7177.3-177.30000111.2L6 S7 G122 A123 N124 H157L6-S120 PolarHBondContact O-N 3.48Å; S7-S120 VanDerWaalsContact O-CA 3.27Å; S7-S120 WeakPolarHBondContact O-CA 3.47Å; S7-S120 PolarHBondContact O-N 2.59Å; S120-G122 PolarHBondContact O-N 3.36Å; S120-A123 WeakPolarHBondContact O-CA 3.4Å; S120-A123 WeakPolarHBondContact O-CB 3.47Å; S120-A123 PolarHBondContact O-N 2.99Å; S120-N124 PolarHBondContact O-N 3.03Å; S120-H157 VanDerWaalsContact CB-NE2 3.33Å; S120-H157 WeakPolarHBondContact CB-NE2 3.31Å; S120-H157 PolarHBondContact OG-NE2 3.16Å
121A98.9Very high98.7Very high0 Ų023.9 Ų23.90%011%0.113CC..Hα-helixtrans-52.7-35.5172.700000113.5A40 T90 L93 W119 A123 N124 L125A40-A121 HydrophobicContact CB-CB 4.14Å; T90-A121 WeakPolarHBondContact OG1-CA 3.22Å; T90-A121 WeakPolarHBondContact OG1-CB 3.46Å; L93-A121 HydrophobicContact CD2-CB 4Å; W119-A121 PolarHBondContact O-N 2.9Å; W119-A121 VanDerWaalsContact O-N 3.07Å; A121-A123 VanDerWaalsContact C-N 3.33Å; A121-A123 PolarHBondContact O-N 3.18Å; A121-N124 WeakPolarHBondContact O-CB 3.25Å; A121-N124 PolarHBondContact O-N 3.07Å; A121-L125 PolarHBondContact O-N 2.82Å
122G98.9Very high98.8Very high0 Ų018.1 Ų18.10%09%0.088CC..Hα-helixtrans-67-30.9174.100000113.5Y116 W119 S120 A126Y116-G122 PolarHBondContact OH-O 2.84Å; W119-G122 PolarHBondContact O-N 3.16Å; S120-G122 PolarHBondContact O-N 3.36Å; G122-A126 PolarHBondContact O-N 3.2Å
123A98.8Very high98.8Very high0 Ų011.3 Ų11.30%07%0.065CC..Hα-helixtrans-72.8-37.6172.100000111.4L5 L6 S120 A121 A126 C127L5-A123 HydrophobicContact CB-CB 4.24Å; L6-A123 WeakPolarHBondContact O-CB 3.42Å; S120-A123 WeakPolarHBondContact O-CA 3.4Å; S120-A123 WeakPolarHBondContact O-CB 3.47Å; S120-A123 PolarHBondContact O-N 2.99Å; A121-A123 VanDerWaalsContact C-N 3.33Å; A121-A123 PolarHBondContact O-N 3.18Å; A123-A126 PolarHBondContact O-N 3.36Å; A123-C127 PolarHBondContact O-SG 2.88Å; A123-C127 VanDerWaalsContact O-SG 3.36Å
124N98.9Very high98.9Very high2 Ų212.8 Ų12.81%0.0117%0.066CC..Hα-helixtrans-60.3-44.6171-75.2137.1000112T90 S120 A121 A126 C127 T133 I154 P156T90-N124 HydrophobicContact CG2-CB 3.79Å; S120-N124 PolarHBondContact O-N 3.03Å; A121-N124 WeakPolarHBondContact O-CB 3.25Å; A121-N124 PolarHBondContact O-N 3.07Å; N124-A126 PolarHBondContact O-N 2.83Å; N124-C127 VanDerWaalsContact O-CB 3.32Å; N124-C127 WeakPolarHBondContact O-CB 3.4Å; N124-C127 PolarHBondContact O-N 2.84Å; N124-C127 VanDerWaalsContact O-N 3.1Å; N124-T133 PolarHBondContact OD1-OG1 3.42Å; N124-I154 PolarHBondContact ND2-O 3.42Å; N124-P156 VanDerWaalsContact ND2-CD 3.25Å; N124-P156 WeakPolarHBondContact ND2-CD 3.47Å; N124-P156 WeakPolarHBondContact OD1-CG 3.33Å
125L98.9Very high98.9Very high0 Ų014.8 Ų14.80%08%0.076CC..Hα-helixtrans-63.4-27.4-176.9-164.572.9000112.9V85 L93 L94 L103 A121 C127 A146 L147V85-L125 HydrophobicContact CG1-CD2 3.94Å; L93-L125 HydrophobicContact CD1-CD2 4.11Å; L93-L125 HydrophobicContact CD2-CB 3.91Å; L93-L125 HydrophobicContact CD2-CD1 4.39Å; L93-L125 HydrophobicContact CD2-CD2 3.93Å; L93-L125 HydrophobicContact CD2-CG 4.27Å; L93-L125 HydrophobicContact CG-CD1 4.26Å; L93-L125 HydrophobicContact CG-CD2 3.92Å; L93-L125 HydrophobicContact CG-CG 4.48Å; L94-L125 HydrophobicContact CB-CD1 4.18Å; L94-L125 HydrophobicContact CD1-CD1 3.82Å; L103-L125 HydrophobicContact CD2-CD1 4.48Å; A121-L125 PolarHBondContact O-N 2.82Å; L125-C127 VanDerWaalsContact C-N 3.3Å; L125-C127 PolarHBondContact O-N 3.17Å; L125-A146 HydrophobicContact CD1-CB 4.33Å; L125-A146 WeakPolarHBondContact O-CB 3.46Å; L125-L147 HydrophobicContact CB-CD1 4.46Å; L125-L147 HydrophobicContact CD2-CD1 3.83Å; L125-L147 HydrophobicContact CD2-CG 4.27Å; L125-L147 HydrophobicContact CG-CD1 3.82Å; L125-L147 HydrophobicContact CG-CG 3.95Å; L125-L147 VanDerWaalsContact O-CB 3.23Å; L125-L147 WeakPolarHBondContact O-CB 3.39Å; L125-L147 VanDerWaalsContact O-CG 3.28Å; L125-L147 WeakPolarHBondContact O-CG 3.48Å; L125-L147 PolarHBondContact O-N 3.05Å
126A98.9Very high98.9Very high0 Ų021.7 Ų21.70%011%0.11CC..Hα-helixtrans-71-21.9176.800000113.9L5 Y116 G122 A123 N124 L149 F150L5-A126 HydrophobicContact CD1-CB 4.11Å; L5-A126 HydrophobicContact CD2-CB 3.5Å; L5-A126 HydrophobicContact CG-CB 4.49Å; Y116-A126 HydrophobicContact CD1-CB 4.37Å; Y116-A126 HydrophobicContact CE1-CB 3.73Å; G122-A126 PolarHBondContact O-N 3.2Å; A123-A126 PolarHBondContact O-N 3.36Å; N124-A126 PolarHBondContact O-N 2.83Å; A126-L149 WeakPolarHBondContact O-CA 3.45Å; A126-L149 PolarHBondContact O-N 3.01Å; A126-F150 PolarHBondContact O-N 3.39Å
127C98.9Very high98.9Very high0 Ų026 Ų260%014%0.138CC..SBendtrans-72.5176.1-178.2-60.80000111.8A123 N124 L125 T129 A146 N148 L152 I154A123-C127 PolarHBondContact O-SG 2.88Å; A123-C127 VanDerWaalsContact O-SG 3.36Å; N124-C127 VanDerWaalsContact O-CB 3.32Å; N124-C127 WeakPolarHBondContact O-CB 3.4Å; N124-C127 PolarHBondContact O-N 2.84Å; N124-C127 VanDerWaalsContact O-N 3.1Å; L125-C127 VanDerWaalsContact C-N 3.3Å; L125-C127 PolarHBondContact O-N 3.17Å; C127-T129 VanDerWaalsContact C-N 3.29Å; C127-T129 PolarHBondContact O-N 3.05Å; C127-A146 WeakPolarHBondContact O-CB 3.47Å; C127-N148 WeakPolarHBondContact O-CA 3.4Å; C127-N148 PolarHBondContact O-N 2.89Å; C127-L152 PolarHBondContact SG-O 3.16Å; C127-I154 PolarHBondContact SG-N 3.1Å
128P98.8Very high98.8Very high31 Ų3129.8 Ų29.820%0.20116%0.158CC..SBendtrans-64.9-35.6174.8-21.135000112.3A146 N148 F150P128-A146 PolarHBondContact O-N 2.82Å; P128-N148 WeakPolarHBondContact CB-OD1 3.41Å; P128-N148 WeakPolarHBondContact CG-OD1 3.5Å; P128-F150 WeakPolarHBondContact CD-O 3.25Å
129T98.9Very high98.8Very high17 Ų1731.9 Ų31.910%0.10417%0.17CC..BIsolated β-bridgetrans-143.4164.2178.368.50000111.9C127 R131 F144 Q153C127-T129 VanDerWaalsContact C-N 3.29Å; C127-T129 PolarHBondContact O-N 3.05Å; T129-R131 VanDerWaalsContact C-N 3.27Å; T129-R131 PolarHBondContact O-N 3.39Å; T129-R131 WeakPolarHBondContact OG1-CB 3.24Å; T129-R131 WeakPolarHBondContact OG1-CG 3.47Å; T129-R131 PolarHBondContact OG1-N 3.4Å; T129-R131 PolarHBondContact OG1-NE 3.48Å; T129-F144 CarbonylContact C-O 3.51Å; T129-F144 WeakPolarHBondContact CA-O 3.27Å; T129-F144 WeakPolarHBondContact CB-O 3.27Å; T129-Q153 PolarHBondContact O-NE2 3.41Å; T129-Q153 PolarHBondContact O-OE1 3.23Å; T129-Q153 VanDerWaalsContact O-OE1 3.06Å; T129-Q153 PolarHBondContact OG1-NE2 3.12Å; T129-Q153 PolarHBondContact OG1-OE1 3.27Å
130I98.9Very high98.8Very high3 Ų336.9 Ų36.92%0.01520%0.197CC..SBendtrans-86.311.3172.265.7162.9000113.7T90 F91 L94 T132 T133 P141 F144 A146T90-I130 HydrophobicContact CG2-CB 3.74Å; T90-I130 HydrophobicContact CG2-CD1 4.23Å; T90-I130 HydrophobicContact CG2-CG2 3.53Å; F91-I130 HydrophobicContact CD1-CD1 3.94Å; F91-I130 HydrophobicContact CE1-CD1 4.03Å; F91-I130 HydrophobicContact CG-CD1 4.32Å; F91-I130 HydrophobicContact CZ-CD1 4.49Å; L94-I130 HydrophobicContact CB-CD1 4.44Å; L94-I130 HydrophobicContact CD2-CD1 3.62Å; L94-I130 HydrophobicContact CD2-CG1 3.85Å; L94-I130 HydrophobicContact CD2-CG2 3.96Å; I130-T132 PolarHBondContact O-N 2.93Å; I130-T133 WeakPolarHBondContact O-CB 3.41Å; I130-T133 VanDerWaalsContact O-CG2 3.22Å; I130-T133 WeakPolarHBondContact O-CG2 3.46Å; I130-T133 PolarHBondContact O-N 3.47Å; I130-P141 HydrophobicContact CD1-CG 4.38Å; I130-F144 HydrophobicContact CD1-CD1 4.2Å; I130-F144 HydrophobicContact CG1-CB 4.06Å; I130-F144 HydrophobicContact CG1-CD1 4.21Å; I130-F144 HydrophobicContact CG1-CG 4.34Å; I130-F144 PolarHBondContact N-O 3.38Å; I130-A146 HydrophobicContact CG2-CB 4.12Å
131R98.9Very high98.8Very high98 Ų9836.2 Ų36.237%0.3719%0.193SC..THydrogen-bonded Turntrans-62.2-8.5-172.9-70.8-177.4-70.4172.5-3.1115.4T129 F144 L178T129-R131 VanDerWaalsContact C-N 3.27Å; T129-R131 PolarHBondContact O-N 3.39Å; T129-R131 WeakPolarHBondContact OG1-CB 3.24Å; T129-R131 WeakPolarHBondContact OG1-CG 3.47Å; T129-R131 PolarHBondContact OG1-N 3.4Å; T129-R131 PolarHBondContact OG1-NE 3.48Å; R131-F144 HydrophobicContact CG-CB 4.23Å; R131-F144 HydrophobicContact CG-CD2 4.13Å; R131-L178 HydrophobicContact CB-CD1 4.3Å; R131-L178 HydrophobicContact CB-CD2 4.12Å
132T98.9Very high98.8Very high6 Ų642.5 Ų42.54%0.03722%0.222CC..THydrogen-bonded Turntrans-114.215.9176.950.50000113.2I130 Q153 I154 N155 L178 I187I130-T132 PolarHBondContact O-N 2.93Å; T132-Q153 HydrophobicContact CG2-CB 3.78Å; T132-Q153 HydrophobicContact CG2-CG 4.21Å; T132-Q153 PolarHBondContact OG1-NE2 3.39Å; T132-I154 WeakPolarHBondContact CB-O 3.49Å; T132-I154 PolarHBondContact OG1-O 3.28Å; T132-N155 PolarHBondContact O-ND2 3.37Å; T132-L178 HydrophobicContact CG2-CD2 3.45Å; T132-L178 VanDerWaalsContact CG2-CD2 3.45Å; T132-I187 HydrophobicContact CG2-CD1 4.19Å; T132-I187 HydrophobicContact CG2-CG1 4.15Å; T132-I187 HydrophobicContact CG2-CG2 3.95Å
133T98.9Very high98.8Very high24 Ų2443.8 Ų43.815%0.14724%0.236CC..  trans-67.3151.1168-171.20000111.1T90 F91 N124 I130 D135T90-T133 WeakPolarHBondContact CB-OG1 3.24Å; T90-T133 HydrophobicContact CG2-CG2 4.48Å; T90-T133 PolarHBondContact OG1-OG1 3.44Å; F91-T133 HydrophobicContact CD2-CG2 4.37Å; F91-T133 HydrophobicContact CE2-CG2 3.53Å; F91-T133 HydrophobicContact CZ-CG2 3.89Å; N124-T133 PolarHBondContact OD1-OG1 3.42Å; I130-T133 WeakPolarHBondContact O-CB 3.41Å; I130-T133 VanDerWaalsContact O-CG2 3.22Å; I130-T133 WeakPolarHBondContact O-CG2 3.46Å; I130-T133 PolarHBondContact O-N 3.47Å; T133-D135 PolarHBondContact OG1-N 3.3Å; T133-D135 PolarHBondContact OG1-OD2 3.39Å
134N98.9Very high98.8Very high59 Ų5948.8 Ų48.832%0.31626%0.257SS..  trans-95.8-2.7172.5-52.9-58.7000112.4N155 P156 R171N134-N155 PolarHBondContact OD1-ND2 3.14Å; N134-P156 PolarHBondContact ND2-O 2.72Å; N134-R171 VanDerWaalsContact CG-CZ 3.42Å; N134-R171 PolarHBondContact ND2-NH1 3.47Å; N134-R171 PolarHBondContact OD1-NE 2.68Å; N134-R171 PolarHBondContact OD1-NH1 2.85Å; N134-R171 VanDerWaalsContact OD1-NH1 3.1Å; N134-R171 PolarHBondContact OD1-NH2 2.91Å
135D98.8Very high98.8Very high47 Ų4752.8 Ų52.825%0.25128%0.279SS..SBendtrans-71.7151.2-171.4-68-29.1000111.8T90 F91 T133T90-D135 WeakPolarHBondContact CB-OD2 3.39Å; T90-D135 PolarHBondContact N-OD2 2.85Å; T90-D135 PolarHBondContact OG1-OD2 3.24Å; F91-D135 HydrophobicContact CD2-CB 4.14Å; F91-D135 HydrophobicContact CE2-CB 4.21Å; F91-D135 WeakPolarHBondContact CE2-O 3.41Å; T133-D135 PolarHBondContact OG1-N 3.3Å; T133-D135 PolarHBondContact OG1-OD2 3.39Å
136M98.8Very high98.8Very high146 Ų14653.5 Ų53.572%0.71928%0.284SS*.  trans-69.9137.3168.6-170175.2-68.800109.8N89 I138N89-M136 PolarHBondContact ND2-O 3.33Å; M136-I138 VanDerWaalsContact C-N 3.27Å; M136-I138 HydrophobicContact CB-CG2 4.2Å; M136-I138 HydrophobicContact CG-CG2 4.26Å; M136-I138 PolarHBondContact O-N 3.24Å
137P98.7Very high98.8Very high91 Ų9153.6 Ų53.659%0.59129%0.285SS*.  trans-76.772179.632.4-36.9000111.8F91 V139F91-P137 HydrophobicContact CD1-CB 4.02Å; F91-P137 HydrophobicContact CD2-CB 4.31Å; F91-P137 HydrophobicContact CE1-CB 3.76Å; F91-P137 HydrophobicContact CE2-CB 4.07Å; F91-P137 HydrophobicContact CG-CB 4.29Å; F91-P137 HydrophobicContact CZ-CB 3.79Å; P137-V139 VanDerWaalsContact C-N 3.27Å; P137-V139 PolarHBondContact O-N 3.12Å
138I98.8Very high98.8Very high82 Ų8258.1 Ų58.142%0.42131%0.309SS..  trans-73-17.8-175.165.7173.5000114V42 N89 M136V42-I138 HydrophobicContact CG1-CD1 4.41Å; V42-I138 HydrophobicContact CG2-CD1 3.98Å; N89-I138 HydrophobicContact CB-CD1 3.97Å; M136-I138 VanDerWaalsContact C-N 3.27Å; M136-I138 HydrophobicContact CB-CG2 4.2Å; M136-I138 HydrophobicContact CG-CG2 4.26Å; M136-I138 PolarHBondContact O-N 3.24Å
139V98.8Very high98.8Very high43 Ų4357 Ų5726%0.26130%0.301SS..SBendtrans-144.8153.2175.6-650000109.5F91 Q92 K95 P137 P141F91-V139 HydrophobicContact CB-CG2 4.18Å; Q92-V139 HydrophobicContact CB-CG2 3.97Å; K95-V139 HydrophobicContact CB-CG2 4.25Å; K95-V139 HydrophobicContact CD-CB 3.83Å; K95-V139 HydrophobicContact CD-CG2 3.76Å; P137-V139 VanDerWaalsContact C-N 3.27Å; P137-V139 PolarHBondContact O-N 3.12Å; V139-P141 WeakPolarHBondContact O-CD 3.39Å
140D98.8Very high98.8Very high110 Ų11058.7 Ų58.759%0.58831%0.307SS*.  trans-83.8117.3173.8-175.6-3000110.4K95 Q142K95-D140 VanDerWaalsContact CD-O 3.31Å; K95-D140 WeakPolarHBondContact CD-O 3.43Å; K95-D140 WeakPolarHBondContact CE-O 3.44Å; D140-Q142 PolarHBondContact O-N 2.9Å; D140-Q142 PolarHBondContact OD1-N 3.38Å
141P98.8Very high98.8Very high2 Ų263.2 Ų63.21%0.01334%0.337CS..  trans-75.1-7.9177.231.7-35.4000113.6F91 L94 K95 R98 I130 V139 G143 F144F91-P141 HydrophobicContact CD1-CG 4.06Å; L94-P141 HydrophobicContact CB-CB 4.03Å; L94-P141 HydrophobicContact CD2-CB 3.83Å; L94-P141 HydrophobicContact CD2-CG 4.21Å; L94-P141 HydrophobicContact CG-CB 3.84Å; K95-P141 HydrophobicContact CB-CB 4.28Å; R98-P141 WeakPolarHBondContact CD-O 3.48Å; R98-P141 PolarHBondContact NH1-O 3.32Å; I130-P141 HydrophobicContact CD1-CG 4.38Å; V139-P141 WeakPolarHBondContact O-CD 3.39Å; P141-G143 WeakPolarHBondContact CG-O 3.44Å; P141-F144 HydrophobicContact CG-CD1 3.91Å; P141-F144 HydrophobicContact CG-CE1 3.99Å
142Q98.4Very high98.8Very high131 Ų13161.3 Ų61.361%0.61233%0.334SS*.SBendtrans63.947.3-173-53.9-175.5-30.500113R98 D140R98-Q142 PolarHBondContact NH1-O 2.88Å; D140-Q142 PolarHBondContact O-N 2.9Å; D140-Q142 PolarHBondContact OD1-N 3.38Å
143G98.7Very high98.8Very high28 Ų2861.1 Ų61.129%0.28933%0.332SS..  trans125149.5-177.600000112.3L94 R98 P141L94-G143 VanDerWaalsContact CD2-O 3.24Å; L94-G143 WeakPolarHBondContact CD2-O 3.37Å; R98-G143 PolarHBondContact NH1-O 3.21Å; P141-G143 WeakPolarHBondContact CG-O 3.44Å
144F98.9Very high98.8Very high104 Ų10460.2 Ų60.246%0.45633%0.327SS..SBendtrans-104-5.3-177.4-62-22.1000113.9F91 T129 I130 R131 P141F91-F144 HydrophobicContact CD1-CE1 4.47Å; F91-F144 AromaticContact CE1-CE1 3.93Å; F91-F144 HydrophobicContact CE1-CE1 3.93Å; F91-F144 HydrophobicContact CE1-CZ 4.39Å; T129-F144 CarbonylContact C-O 3.51Å; T129-F144 WeakPolarHBondContact CA-O 3.27Å; T129-F144 WeakPolarHBondContact CB-O 3.27Å; I130-F144 HydrophobicContact CD1-CD1 4.2Å; I130-F144 HydrophobicContact CG1-CB 4.06Å; I130-F144 HydrophobicContact CG1-CD1 4.21Å; I130-F144 HydrophobicContact CG1-CG 4.34Å; I130-F144 PolarHBondContact N-O 3.38Å; R131-F144 HydrophobicContact CG-CB 4.23Å; R131-F144 HydrophobicContact CG-CD2 4.13Å; P141-F144 HydrophobicContact CG-CD1 3.91Å; P141-F144 HydrophobicContact CG-CE1 3.99Å
145D98.9Very high98.8Very high87 Ų8757.6 Ų57.647%0.46531%0.313SS..BIsolated β-bridgetrans-56.9139.116854.3-66.8000110.6L94 R98L94-D145 WeakPolarHBondContact CD1-O 3.47Å; R98-D145 IonicContact CZ-OD1 3.17Å; R98-D145 IonicContact CZ-OD2 3.44Å; R98-D145 PolarHBondContact NH2-O 2.89Å; R98-D145 IonicContact NH2-OD1 3.07Å; R98-D145 PolarHBondContact NH2-OD1 2.97Å; R98-D145 IonicContact NH2-OD2 2.82Å; R98-D145 PolarHBondContact NH2-OD2 2.72Å
146A98.9Very high98.8Very high14 Ų1455.4 Ų55.412%0.11630%0.301CS..  trans-128-150.3-176.400000110.4L125 C127 P128 I130 N148L125-A146 HydrophobicContact CD1-CB 4.33Å; L125-A146 WeakPolarHBondContact O-CB 3.46Å; C127-A146 WeakPolarHBondContact O-CB 3.47Å; P128-A146 PolarHBondContact O-N 2.82Å; I130-A146 HydrophobicContact CG2-CB 4.12Å; A146-N148 VanDerWaalsContact C-N 3.34Å; A146-N148 PolarHBondContact O-N 3.34Å
147L98.9Very high98.7Very high3 Ų351 Ų512%0.01628%0.278CS..  trans-75.8-21.7-170-62170.4000114L103 I106 T107 Y116 L125 L149L103-L147 HydrophobicContact CB-CD2 4.33Å; L103-L147 HydrophobicContact CD2-CD2 3.81Å; L103-L147 WeakPolarHBondContact O-CD2 3.45Å; I106-L147 HydrophobicContact CB-CD2 3.91Å; I106-L147 HydrophobicContact CG2-CD1 3.68Å; I106-L147 HydrophobicContact CG2-CD2 3.77Å; I106-L147 HydrophobicContact CG2-CG 4.37Å; T107-L147 PolarHBondContact OG1-O 3.43Å; Y116-L147 HydrophobicContact CE2-CD1 3.6Å; L125-L147 HydrophobicContact CB-CD1 4.46Å; L125-L147 HydrophobicContact CD2-CD1 3.83Å; L125-L147 HydrophobicContact CD2-CG 4.27Å; L125-L147 HydrophobicContact CG-CD1 3.82Å; L125-L147 HydrophobicContact CG-CG 3.95Å; L125-L147 VanDerWaalsContact O-CB 3.23Å; L125-L147 WeakPolarHBondContact O-CB 3.39Å; L125-L147 VanDerWaalsContact O-CG 3.28Å; L125-L147 WeakPolarHBondContact O-CG 3.48Å; L125-L147 PolarHBondContact O-N 3.05Å; L147-L149 HydrophobicContact CB-CD1 3.87Å; L147-L149 HydrophobicContact CB-CG 3.87Å; L147-L149 HydrophobicContact CD1-CD1 3.96Å; L147-L149 PolarHBondContact O-N 2.68Å
148N98.7Very high98.7Very high95 Ų9549.6 Ų49.651%0.50826%0.263SS..  trans52.541.9-178.7-164.730.6000112.9C127 P128 A146C127-N148 WeakPolarHBondContact O-CA 3.4Å; C127-N148 PolarHBondContact O-N 2.89Å; P128-N148 WeakPolarHBondContact CB-OD1 3.41Å; P128-N148 WeakPolarHBondContact CG-OD1 3.5Å; A146-N148 VanDerWaalsContact C-N 3.34Å; A146-N148 PolarHBondContact O-N 3.34Å
149L98.8Very high98.7Very high6 Ų649.1 Ų49.13%0.03127%0.265CS..  trans-88.9-36.9175.9-67.4170.2000110.9M1 L3 T107 V110 K111 Y116 A126 L147M1-L149 WeakPolarHBondContact CE-O 3.34Å; M1-L149 HydrophobicContact SD-CB 4.16Å; M1-L149 HydrophobicContact SD-CD2 3.65Å; L3-L149 HydrophobicContact CD1-CB 4.29Å; L3-L149 HydrophobicContact CD2-CB 4.2Å; L3-L149 HydrophobicContact CD2-CD1 4.48Å; T107-L149 HydrophobicContact CG2-CD2 4.11Å; V110-L149 HydrophobicContact CB-CD1 4.15Å; V110-L149 HydrophobicContact CB-CD2 3.94Å; V110-L149 HydrophobicContact CG1-CD1 3.98Å; V110-L149 HydrophobicContact CG1-CD2 3.77Å; V110-L149 HydrophobicContact CG1-CG 4.45Å; V110-L149 HydrophobicContact CG2-CD1 4.18Å; K111-L149 HydrophobicContact CG-CD2 4.45Å; Y116-L149 HydrophobicContact CD2-CD1 3.88Å; Y116-L149 HydrophobicContact CE2-CD1 4.19Å; Y116-L149 HydrophobicContact CG-CD1 4.31Å; A126-L149 WeakPolarHBondContact O-CA 3.45Å; A126-L149 PolarHBondContact O-N 3.01Å; L147-L149 HydrophobicContact CB-CD1 3.87Å; L147-L149 HydrophobicContact CB-CG 3.87Å; L147-L149 HydrophobicContact CD1-CD1 3.96Å; L147-L149 PolarHBondContact O-N 2.68Å
150F98.7Very high98.7Very high53 Ų5350.2 Ų50.223%0.23227%0.269CS..SBendtrans-106.5127.4173.5-174.4-112.1000109.1L3 L5 A126 P128 L152 I154 I188L3-F150 HydrophobicContact CD1-CB 4.18Å; L5-F150 HydrophobicContact CD1-CB 3.76Å; L5-F150 HydrophobicContact CD1-CD1 4.25Å; L5-F150 HydrophobicContact CD1-CD2 4.12Å; L5-F150 HydrophobicContact CD1-CG 3.79Å; A126-F150 PolarHBondContact O-N 3.39Å; P128-F150 WeakPolarHBondContact CD-O 3.25Å; F150-L152 VanDerWaalsContact C-N 3.31Å; F150-L152 HydrophobicContact CD1-CB 4.23Å; F150-L152 VanDerWaalsContact CD1-O 3.3Å; F150-L152 WeakPolarHBondContact CD1-O 3.39Å; F150-L152 HydrophobicContact CE1-CB 3.65Å; F150-L152 HydrophobicContact CE1-CD1 4.42Å; F150-L152 HydrophobicContact CE1-CG 4.16Å; F150-L152 HydrophobicContact CZ-CB 4.2Å; F150-L152 HydrophobicContact CZ-CD1 4.15Å; F150-L152 HydrophobicContact CZ-CG 4.22Å; F150-L152 PolarHBondContact O-N 2.96Å; F150-I154 HydrophobicContact CD1-CD1 3.78Å; F150-I154 HydrophobicContact CD1-CG1 3.94Å; F150-I154 HydrophobicContact CE1-CD1 3.87Å; F150-I154 HydrophobicContact CE1-CG1 3.79Å; F150-I188 HydrophobicContact CE1-CD1 3.95Å; F150-I188 HydrophobicContact CZ-CD1 3.89Å
151P98.4Very high98.6Very high98 Ų9848.4 Ų48.464%0.63627%0.269SS*.SBendtrans-78.1-12-167.129.9-35.9000114.4
152L98.7Very high98.5Very high59 Ų5951.8 Ų51.831%0.30929%0.287SS..SBendtrans-104.6162.4-179.9-42.1178.7000109.8C127 F150 T186 I188C127-L152 PolarHBondContact SG-O 3.16Å; F150-L152 VanDerWaalsContact C-N 3.31Å; F150-L152 HydrophobicContact CD1-CB 4.23Å; F150-L152 VanDerWaalsContact CD1-O 3.3Å; F150-L152 WeakPolarHBondContact CD1-O 3.39Å; F150-L152 HydrophobicContact CE1-CB 3.65Å; F150-L152 HydrophobicContact CE1-CD1 4.42Å; F150-L152 HydrophobicContact CE1-CG 4.16Å; F150-L152 HydrophobicContact CZ-CB 4.2Å; F150-L152 HydrophobicContact CZ-CD1 4.15Å; F150-L152 HydrophobicContact CZ-CG 4.22Å; F150-L152 PolarHBondContact O-N 2.96Å; L152-T186 HydrophobicContact CD1-CG2 4.24Å; L152-T186 HydrophobicContact CD2-CG2 4.39Å; L152-I188 HydrophobicContact CB-CD1 4.4Å; L152-I188 HydrophobicContact CD1-CD1 3.85Å; L152-I188 HydrophobicContact CD1-CG1 4.38Å
153Q98.9Very high98.5Very high1 Ų150 Ų501%0.00529%0.287CS..EExtended strand (participates in β ladder)trans-87.2132173.4-75.2-68.513100110.3T129 T132 L185 T186 I187 I188T129-Q153 PolarHBondContact O-NE2 3.41Å; T129-Q153 PolarHBondContact O-OE1 3.23Å; T129-Q153 VanDerWaalsContact O-OE1 3.06Å; T129-Q153 PolarHBondContact OG1-NE2 3.12Å; T129-Q153 PolarHBondContact OG1-OE1 3.27Å; T132-Q153 HydrophobicContact CG2-CB 3.78Å; T132-Q153 HydrophobicContact CG2-CG 4.21Å; T132-Q153 PolarHBondContact OG1-NE2 3.39Å; Q153-L185 HydrophobicContact CG-CD1 4.27Å; Q153-L185 HydrophobicContact CG-CD2 4.26Å; Q153-T186 PolarHBondContact N-O 3.3Å; Q153-I187 HydrophobicContact CB-CG1 4.03Å; Q153-I187 CarbonylContact O-C 3.56Å; Q153-I187 WeakPolarHBondContact O-CA 3.5Å; Q153-I188 PolarHBondContact O-N 3.38Å
154I98.9Very high98.4Very high6 Ų658.4 Ų58.43%0.03132%0.319CS..EExtended strand (participates in β ladder)trans-100.9127.6172-62.2171.6000108.8L5 N124 C127 T132 F150 P156 L190L5-I154 HydrophobicContact CB-CD1 4.11Å; L5-I154 HydrophobicContact CD1-CD1 3.7Å; N124-I154 PolarHBondContact ND2-O 3.42Å; C127-I154 PolarHBondContact SG-N 3.1Å; T132-I154 WeakPolarHBondContact CB-O 3.49Å; T132-I154 PolarHBondContact OG1-O 3.28Å; F150-I154 HydrophobicContact CD1-CD1 3.78Å; F150-I154 HydrophobicContact CD1-CG1 3.94Å; F150-I154 HydrophobicContact CE1-CD1 3.87Å; F150-I154 HydrophobicContact CE1-CG1 3.79Å; I154-P156 HydrophobicContact CG2-CB 4.46Å; I154-P156 WeakPolarHBondContact O-CD 3.31Å; I154-L190 HydrophobicContact CG2-CB 3.99Å; I154-L190 HydrophobicContact CG2-CD2 4.15Å
155N98.9Very high98.3Very high4 Ų456.9 Ų56.92%0.02133%0.332CS..EExtended strand (participates in β ladder)trans-99.697.1160.4180-113.3000107.7T132 N134 F158 R171 I175 I187 I188 L190T132-N155 PolarHBondContact O-ND2 3.37Å; N134-N155 PolarHBondContact OD1-ND2 3.14Å; N155-F158 WeakPolarHBondContact OD1-CD2 3.46Å; N155-R171 VanDerWaalsContact OD1-CD 3.22Å; N155-R171 WeakPolarHBondContact OD1-CD 3.49Å; N155-R171 WeakPolarHBondContact OD1-CG 3.33Å; N155-R171 PolarHBondContact OD1-NH1 3.29Å; N155-I175 HydrophobicContact CB-CD1 4.2Å; N155-I187 HydrophobicContact CB-CG2 4.37Å; N155-I188 PolarHBondContact N-O 2.82Å; N155-L190 PolarHBondContact O-N 3.04Å
156P98.7Very high98.2Very high1 Ų157.6 Ų57.61%0.00633%0.332CS..SBendtrans-71.6168.7179.532.1-35.4000109.9N124 N134 I154 F158 L190N124-P156 VanDerWaalsContact ND2-CD 3.25Å; N124-P156 WeakPolarHBondContact ND2-CD 3.47Å; N124-P156 WeakPolarHBondContact OD1-CG 3.33Å; N134-P156 PolarHBondContact ND2-O 2.72Å; I154-P156 HydrophobicContact CG2-CB 4.46Å; I154-P156 WeakPolarHBondContact O-CD 3.31Å; P156-F158 PolarHBondContact O-N 3.26Å; P156-F158 VanDerWaalsContact O-N 3.16Å; P156-L190 CarbonylContact C-O 3.54Å
157H98.4Very high98.1Very high52 Ų5266.8 Ų66.824%0.24137%0.37CS..SBendtrans49.740.6-176.7-52.9-91.7000111.6S7 N8 S120 T159 R171 L190 E192S7-H157 PolarHBondContact O-NE2 2.75Å; S7-H157 PolarHBondContact OG-N 2.91Å; N8-H157 WeakPolarHBondContact CB-CE1 3.48Å; S120-H157 VanDerWaalsContact CB-NE2 3.33Å; S120-H157 WeakPolarHBondContact CB-NE2 3.31Å; S120-H157 PolarHBondContact OG-NE2 3.16Å; H157-T159 PolarHBondContact O-N 3.11Å; H157-R171 PolarHBondContact O-NH1 2.95Å; H157-L190 PolarHBondContact N-O 2.8Å; H157-E192 HydrophobicContact CB-CG 4.31Å; H157-E192 IonicContact CE1-OE1 2.97Å; H157-E192 IonicContact CG-OE1 2.7Å; H157-E192 IonicContact ND1-OE1 3.62Å; H157-E192 PolarHBondContact ND1-OE1 3.08Å
158F98.6Very high98.1Very high62 Ų6268 Ų6827%0.27238%0.382SS..  trans-67.8124.8-177.5179.6-95.2000110.3N155 P156 N160 R171 I175 G189 L190 P191N155-F158 WeakPolarHBondContact OD1-CD2 3.46Å; P156-F158 PolarHBondContact O-N 3.26Å; P156-F158 VanDerWaalsContact O-N 3.16Å; F158-N160 HydrophobicContact CZ-CB 4.49Å; F158-R171 HydrophobicContact CD2-CG 3.64Å; F158-R171 HydrophobicContact CE2-CB 4.26Å; F158-R171 HydrophobicContact CE2-CG 3.67Å; F158-I175 HydrophobicContact CD2-CD1 4.16Å; F158-I175 HydrophobicContact CE2-CD1 3.89Å; F158-G189 VanDerWaalsContact CD2-CA 3.46Å; F158-G189 VanDerWaalsContact CG-CA 3.42Å; F158-L190 WeakPolarHBondContact CB-O 3.5Å; F158-L190 PolarHBondContact N-O 3.06Å; F158-P191 WeakPolarHBondContact O-CA 3.48Å
159T98.2Very high98Very high73 Ų7367.2 Ų67.245%0.44838%0.376SS..  trans-150.9139.6165.3178.40000107.5H157 A161 R171H157-T159 PolarHBondContact O-N 3.11Å; T159-A161 WeakPolarHBondContact OG1-CB 3.23Å; T159-A161 PolarHBondContact OG1-N 2.82Å; T159-A161 VanDerWaalsContact OG1-N 3.14Å; T159-R171 WeakPolarHBondContact O-CB 3.22Å
160N98.2Very high98Very high65 Ų6568.4 Ų68.435%0.34838%0.384SS..  trans-95.3-0.5171.7-147.832.4000112F158 T170 R171 E172F158-N160 HydrophobicContact CZ-CB 4.49Å; N160-T170 VanDerWaalsContact OD1-CB 3.31Å; N160-T170 WeakPolarHBondContact OD1-CB 3.39Å; N160-T170 PolarHBondContact OD1-OG1 2.82Å; N160-R171 PolarHBondContact OD1-N 3.17Å; N160-E172 WeakPolarHBondContact OD1-CB 3.33Å; N160-E172 PolarHBondContact OD1-N 2.82Å
161A97.8Very high98Very high73 Ų7368.1 Ų68.160%0.60338%0.381SS*.  trans-70.914417600000110.6T159T159-A161 WeakPolarHBondContact OG1-CB 3.23Å; T159-A161 PolarHBondContact OG1-N 2.82Å; T159-A161 VanDerWaalsContact OG1-N 3.14Å
162L96.9Very high98Very high72 Ų7267.1 Ų67.138%0.37737%0.368SS..  trans-128.6157.7176-68.6177.1000109.7H166 T170L162-H166 HydrophobicContact CB-CB 4.14Å; L162-T170 HydrophobicContact CD1-CG2 3.7Å; L162-T170 HydrophobicContact CG-CG2 4.48Å
163P97.4Very high98Very high94 Ų9469.1 Ų69.161%0.6138%0.375SS*.  trans-55.5149.7168.6-22.533.2000111.8G165 H166P163-G165 PolarHBondContact O-N 2.96Å; P163-H166 HydrophobicContact CB-CB 4.3Å; P163-H166 WeakPolarHBondContact O-CB 3.46Å; P163-H166 PolarHBondContact O-N 3.43Å
164E97.2Very high98Very high205 Ų20574.3 Ų74.396%0.95840%0.395SS*.THydrogen-bonded Turntrans-56.8130.7177.7-171.9175.3-175.600111.1H166E164-H166 PolarHBondContact O-N 3.19Å
165G97.2Very high98Very high72 Ų7275 Ų7574%0.74240%0.399SS*.THydrogen-bonded Turntrans75.51.2-178.900000115.6P163 K167P163-G165 PolarHBondContact O-N 2.96Å; G165-K167 PolarHBondContact O-N 2.92Å
166H96.7Very high98Very high101 Ų10181.7 Ų81.747%0.46842%0.424SS..  trans-65.6131.3176.7-16382.2000111.2L162 P163 E164 G168L162-H166 HydrophobicContact CB-CB 4.14Å; P163-H166 HydrophobicContact CB-CB 4.3Å; P163-H166 WeakPolarHBondContact O-CB 3.46Å; P163-H166 PolarHBondContact O-N 3.43Å; E164-H166 PolarHBondContact O-N 3.19Å; H166-G168 PolarHBondContact CD2-N 3.21Å; H166-G168 VanDerWaalsContact CD2-N 3.3Å; H166-G168 PolarHBondContact NE2-N 2.78Å
167K96.7Very high98Very high208 Ų20886.8 Ų86.890%0.90445%0.447SS*.  trans-111.2-2.4-178.2-61.3-167.8-179.9-175.60114.5G165G165-K167 PolarHBondContact O-N 2.92Å
168G97.4Very high98.1Very high27 Ų2785.3 Ų85.328%0.27844%0.441SS..SBendtrans-68170.1171.600000111.6H166 T170H166-G168 PolarHBondContact CD2-N 3.21Å; H166-G168 VanDerWaalsContact CD2-N 3.3Å; H166-G168 PolarHBondContact NE2-N 2.78Å; G168-T170 PolarHBondContact O-N 3.27Å
169E98.3Very high98.1Very high79 Ų7984.5 Ų84.537%0.36944%0.44SS..PPolyproline II helixtrans-64.4133.8-175.6-51.784.9163.900111.3Q173 R174E169-Q173 HydrophobicContact CB-CB 4.08Å; E169-R174 HydrophobicContact CB-CG 3.83Å; E169-R174 PolarHBondContact O-NE 3.13Å; E169-R174 PolarHBondContact O-NH2 3.26Å; E169-R174 IonicContact OE2-CZ 3.21Å; E169-R174 IonicContact OE2-NH1 3.69Å; E169-R174 PolarHBondContact OE2-NH1 3.07Å; E169-R174 IonicContact OE2-NH2 2.7Å; E169-R174 PolarHBondContact OE2-NH2 3.28Å
170T98.5Very high98.1Very high32 Ų3286.7 Ų86.720%0.19645%0.452CS..PPolyproline II helixtrans-63.2163.3168.172.90000110.4N160 L162 G168 E172 Q173 R174N160-T170 VanDerWaalsContact OD1-CB 3.31Å; N160-T170 WeakPolarHBondContact OD1-CB 3.39Å; N160-T170 PolarHBondContact OD1-OG1 2.82Å; L162-T170 HydrophobicContact CD1-CG2 3.7Å; L162-T170 HydrophobicContact CG-CG2 4.48Å; G168-T170 PolarHBondContact O-N 3.27Å; T170-E172 VanDerWaalsContact C-N 3.29Å; T170-E172 PolarHBondContact O-N 2.92Å; T170-Q173 PolarHBondContact O-N 2.85Å; T170-Q173 VanDerWaalsContact OG1-CG 3.32Å; T170-Q173 WeakPolarHBondContact OG1-CG 3.47Å; T170-Q173 PolarHBondContact OG1-N 3.49Å; T170-Q173 PolarHBondContact OG1-OE1 3.37Å; T170-R174 WeakPolarHBondContact O-CG 3.48Å; T170-R174 PolarHBondContact O-N 3.46Å; T170-R174 VanDerWaalsContact O-N 3.16Å
171R98.7Very high98.1Very high46 Ų4689 Ų8917%0.17447%0.469CS..Hα-helixtrans-61.2-41.6176.3-175.46162.767.35111.7N134 N155 H157 F158 T159 N160 R174 I175N134-R171 VanDerWaalsContact CG-CZ 3.42Å; N134-R171 PolarHBondContact ND2-NH1 3.47Å; N134-R171 PolarHBondContact OD1-NE 2.68Å; N134-R171 PolarHBondContact OD1-NH1 2.85Å; N134-R171 VanDerWaalsContact OD1-NH1 3.1Å; N134-R171 PolarHBondContact OD1-NH2 2.91Å; N155-R171 VanDerWaalsContact OD1-CD 3.22Å; N155-R171 WeakPolarHBondContact OD1-CD 3.49Å; N155-R171 WeakPolarHBondContact OD1-CG 3.33Å; N155-R171 PolarHBondContact OD1-NH1 3.29Å; H157-R171 PolarHBondContact O-NH1 2.95Å; F158-R171 HydrophobicContact CD2-CG 3.64Å; F158-R171 HydrophobicContact CE2-CB 4.26Å; F158-R171 HydrophobicContact CE2-CG 3.67Å; T159-R171 WeakPolarHBondContact O-CB 3.22Å; N160-R171 PolarHBondContact OD1-N 3.17Å; R171-R174 PolarHBondContact O-N 3.14Å; R171-I175 HydrophobicContact CG-CD1 4.06Å; R171-I175 WeakPolarHBondContact O-CG1 3.44Å; R171-I175 PolarHBondContact O-N 3.48Å; R171-I175 VanDerWaalsContact O-N 3.08Å
172E98.7Very high98.2Very high78 Ų7885.6 Ų85.636%0.36444%0.441SS..Hα-helixtrans-61.3-43.9175.7-178.7173.5-176.400111.4N160 T170 R174 I175 R176N160-E172 WeakPolarHBondContact OD1-CB 3.33Å; N160-E172 PolarHBondContact OD1-N 2.82Å; T170-E172 VanDerWaalsContact C-N 3.29Å; T170-E172 PolarHBondContact O-N 2.92Å; E172-R174 VanDerWaalsContact C-N 3.34Å; E172-R174 PolarHBondContact O-N 3.19Å; E172-I175 CarbonylContact O-C 3.58Å; E172-I175 WeakPolarHBondContact O-CB 3.33Å; E172-I175 PolarHBondContact O-N 3.47Å; E172-I175 VanDerWaalsContact O-N 3.11Å; E172-R176 HydrophobicContact CG-CG 4.02Å; E172-R176 VanDerWaalsContact O-CG 3.23Å; E172-R176 WeakPolarHBondContact O-CG 3.28Å; E172-R176 PolarHBondContact O-N 3.06Å; E172-R176 IonicContact OE1-CZ 2.61Å; E172-R176 IonicContact OE1-NE 3.62Å; E172-R176 PolarHBondContact OE1-NE 2.96Å; E172-R176 VanDerWaalsContact OE1-NE 3.17Å; E172-R176 IonicContact OE1-NH2 2.71Å; E172-R176 PolarHBondContact OE1-NH2 3.38Å
173Q98.7Very high98.2Very high100 Ų10087 Ų8747%0.46745%0.454SS..Hα-helixtrans-57.4-46.3178.6-77.5171.3-35.800111.9E169 T170 I175 R176 E177E169-Q173 HydrophobicContact CB-CB 4.08Å; T170-Q173 PolarHBondContact O-N 2.85Å; T170-Q173 VanDerWaalsContact OG1-CG 3.32Å; T170-Q173 WeakPolarHBondContact OG1-CG 3.47Å; T170-Q173 PolarHBondContact OG1-N 3.49Å; T170-Q173 PolarHBondContact OG1-OE1 3.37Å; Q173-I175 VanDerWaalsContact C-N 3.32Å; Q173-I175 PolarHBondContact O-N 3.32Å; Q173-R176 WeakPolarHBondContact O-CB 3.31Å; Q173-R176 PolarHBondContact O-N 2.78Å; Q173-R176 VanDerWaalsContact O-N 3.12Å; Q173-E177 WeakPolarHBondContact O-CG 3.05Å; Q173-E177 PolarHBondContact O-N 3.33Å
174R98.8Very high98.3Very high110 Ų11089 Ų8942%0.41546%0.455SS..Hα-helixtrans-60.4-40.9175.5-61.8-178.2-166.9-70.2-7.8112.4E169 T170 R171 E172 R176 E177 L178E169-R174 HydrophobicContact CB-CG 3.83Å; E169-R174 PolarHBondContact O-NE 3.13Å; E169-R174 PolarHBondContact O-NH2 3.26Å; E169-R174 IonicContact OE2-CZ 3.21Å; E169-R174 IonicContact OE2-NH1 3.69Å; E169-R174 PolarHBondContact OE2-NH1 3.07Å; E169-R174 IonicContact OE2-NH2 2.7Å; E169-R174 PolarHBondContact OE2-NH2 3.28Å; T170-R174 WeakPolarHBondContact O-CG 3.48Å; T170-R174 PolarHBondContact O-N 3.46Å; T170-R174 VanDerWaalsContact O-N 3.16Å; R171-R174 PolarHBondContact O-N 3.14Å; E172-R174 VanDerWaalsContact C-N 3.34Å; E172-R174 PolarHBondContact O-N 3.19Å; R174-R176 VanDerWaalsContact C-N 3.34Å; R174-E177 PolarHBondContact O-N 2.98Å; R174-L178 PolarHBondContact O-N 2.74Å
175I98.8Very high98.4Very high22 Ų2280.7 Ų80.711%0.11342%0.417CS..Hα-helixtrans-64.5-39.9175.5-73.5172000110.9N155 F158 R171 E172 Q173 L178 L179 I187N155-I175 HydrophobicContact CB-CD1 4.2Å; F158-I175 HydrophobicContact CD2-CD1 4.16Å; F158-I175 HydrophobicContact CE2-CD1 3.89Å; R171-I175 HydrophobicContact CG-CD1 4.06Å; R171-I175 WeakPolarHBondContact O-CG1 3.44Å; R171-I175 PolarHBondContact O-N 3.48Å; R171-I175 VanDerWaalsContact O-N 3.08Å; E172-I175 CarbonylContact O-C 3.58Å; E172-I175 WeakPolarHBondContact O-CB 3.33Å; E172-I175 PolarHBondContact O-N 3.47Å; E172-I175 VanDerWaalsContact O-N 3.11Å; Q173-I175 VanDerWaalsContact C-N 3.32Å; Q173-I175 PolarHBondContact O-N 3.32Å; I175-L178 PolarHBondContact O-N 3.14Å; I175-L179 HydrophobicContact CG2-CD1 4.22Å; I175-L179 WeakPolarHBondContact O-CG 3.23Å; I175-L179 PolarHBondContact O-N 2.86Å; I175-I187 HydrophobicContact CD1-CG2 4.1Å; I175-I187 HydrophobicContact CG1-CG2 4.24Å; I175-I187 HydrophobicContact CG2-CB 4.19Å; I175-I187 HydrophobicContact CG2-CD1 3.75Å; I175-I187 HydrophobicContact CG2-CG2 4.05Å
176R98.8Very high98.4Very high144 Ų14481.2 Ų81.254%0.54341%0.406SS..Hα-helixtrans-65.5-37.4177.1-66-70.2-178.3-1720.2111.7E172 Q173 R174 L178 L179 V180E172-R176 HydrophobicContact CG-CG 4.02Å; E172-R176 VanDerWaalsContact O-CG 3.23Å; E172-R176 WeakPolarHBondContact O-CG 3.28Å; E172-R176 PolarHBondContact O-N 3.06Å; E172-R176 IonicContact OE1-CZ 2.61Å; E172-R176 IonicContact OE1-NE 3.62Å; E172-R176 PolarHBondContact OE1-NE 2.96Å; E172-R176 VanDerWaalsContact OE1-NE 3.17Å; E172-R176 IonicContact OE1-NH2 2.71Å; E172-R176 PolarHBondContact OE1-NH2 3.38Å; Q173-R176 WeakPolarHBondContact O-CB 3.31Å; Q173-R176 PolarHBondContact O-N 2.78Å; Q173-R176 VanDerWaalsContact O-N 3.12Å; R174-R176 VanDerWaalsContact C-N 3.34Å; R176-L178 VanDerWaalsContact C-N 3.34Å; R176-L178 PolarHBondContact O-N 3.22Å; R176-L179 PolarHBondContact O-N 3.41Å; R176-V180 WeakPolarHBondContact O-CG2 3.27Å; R176-V180 PolarHBondContact O-N 3.02Å
177E98.9Very high98.5Very high107 Ų10777.9 Ų77.950%0.539%0.391SS..Hα-helixtrans-59.4-44.5172-69.5175.416500111.5Q173 R174 L179 V180 V181Q173-E177 WeakPolarHBondContact O-CG 3.05Å; Q173-E177 PolarHBondContact O-N 3.33Å; R174-E177 PolarHBondContact O-N 2.98Å; E177-L179 VanDerWaalsContact C-N 3.3Å; E177-L179 PolarHBondContact O-N 3.28Å; E177-V180 WeakPolarHBondContact O-CB 3.32Å; E177-V180 PolarHBondContact O-N 3.36Å; E177-V180 VanDerWaalsContact O-N 3.09Å; E177-V181 PolarHBondContact O-N 2.8Å
178L98.9Very high98.6Very high21 Ų2170.8 Ų70.811%0.1136%0.363CS..Hα-helixtrans-61.3-40175.6179.157.6000111.8R131 T132 R174 I175 R176 V180 V181 A182 L185 I187R131-L178 HydrophobicContact CB-CD1 4.3Å; R131-L178 HydrophobicContact CB-CD2 4.12Å; T132-L178 HydrophobicContact CG2-CD2 3.45Å; T132-L178 VanDerWaalsContact CG2-CD2 3.45Å; R174-L178 PolarHBondContact O-N 2.74Å; I175-L178 PolarHBondContact O-N 3.14Å; R176-L178 VanDerWaalsContact C-N 3.34Å; R176-L178 PolarHBondContact O-N 3.22Å; L178-V180 PolarHBondContact O-N 3.19Å; L178-V181 HydrophobicContact CD1-CG2 4.06Å; L178-V181 WeakPolarHBondContact O-CG2 3.5Å; L178-V181 PolarHBondContact O-N 2.77Å; L178-A182 HydrophobicContact CD1-CB 4.26Å; L178-A182 PolarHBondContact O-N 2.7Å; L178-L185 HydrophobicContact CD1-CD1 4.11Å; L178-L185 HydrophobicContact CD2-CD1 4.04Å; L178-L185 HydrophobicContact CG-CD1 3.95Å; L178-I187 HydrophobicContact CB-CD1 4.34Å; L178-I187 HydrophobicContact CD2-CD1 3.73Å; L178-I187 HydrophobicContact CG-CD1 4.1Å
179L98.8Very high98.7Very high46 Ų4670.8 Ų70.824%0.24136%0.363CS..Hα-helixtrans-68.2-20.9176.3-68.8169.6000113.4I175 R176 E177 P183 L185 I187I175-L179 HydrophobicContact CG2-CD1 4.22Å; I175-L179 WeakPolarHBondContact O-CG 3.23Å; I175-L179 PolarHBondContact O-N 2.86Å; R176-L179 PolarHBondContact O-N 3.41Å; E177-L179 VanDerWaalsContact C-N 3.3Å; E177-L179 PolarHBondContact O-N 3.28Å; L179-P183 WeakPolarHBondContact O-CA 3.31Å; L179-L185 HydrophobicContact CD2-CB 4.25Å; L179-L185 VanDerWaalsContact CD2-O 3.28Å; L179-L185 WeakPolarHBondContact CD2-O 3.44Å; L179-I187 HydrophobicContact CD2-CD1 3.94Å; L179-I187 HydrophobicContact CD2-CG1 4.5Å; L179-I187 HydrophobicContact CG-CD1 3.94Å
180V98.8Very high98.7Very high118 Ų11868.5 Ų68.572%0.71535%0.353SS*.Hα-helixtrans-70.4-42.7171.1170.90000110.7R176 E177 L178R176-V180 WeakPolarHBondContact O-CG2 3.27Å; R176-V180 PolarHBondContact O-N 3.02Å; E177-V180 WeakPolarHBondContact O-CB 3.32Å; E177-V180 PolarHBondContact O-N 3.36Å; E177-V180 VanDerWaalsContact O-N 3.09Å; L178-V180 PolarHBondContact O-N 3.19Å
181V98.7Very high98.7Very high115 Ų11569.5 Ų69.570%0.69736%0.36SS*.Hα-helixtrans-88.9-15.7-176.7-590000113.9E177 L178E177-V181 PolarHBondContact O-N 2.8Å; L178-V181 HydrophobicContact CD1-CG2 4.06Å; L178-V181 WeakPolarHBondContact O-CG2 3.5Å; L178-V181 PolarHBondContact O-N 2.77Å
182A98.6Very high98.6Very high1 Ų172.5 Ų72.51%0.00838%0.376CS..  trans-143.169.217900000110L178 E184 L185L178-A182 HydrophobicContact CD1-CB 4.26Å; L178-A182 PolarHBondContact O-N 2.7Å; A182-E184 WeakPolarHBondContact CA-OE2 3.08Å; A182-E184 PolarHBondContact O-N 3.46Å; A182-L185 HydrophobicContact CB-CD1 3.51Å; A182-L185 HydrophobicContact CB-CG 3.78Å; A182-L185 WeakPolarHBondContact O-CB 3.32Å; A182-L185 WeakPolarHBondContact O-CG 3.4Å; A182-L185 PolarHBondContact O-N 3.5Å
183P98.5Very high98.4Very high102 Ų10270.4 Ų70.466%0.66238%0.375SS*.THydrogen-bonded Turntrans-67-14.9-171.528.4-36.8000114.6L179 L185L179-P183 WeakPolarHBondContact O-CA 3.31Å; P183-L185 VanDerWaalsContact C-N 3.31Å
184E98.6Very high97.4Very high135 Ų13574.7 Ų74.763%0.63139%0.387SS*.THydrogen-bonded Turntrans-76.8-14.6175.774.4-70.1167.800113.9A182A182-E184 WeakPolarHBondContact CA-OE2 3.08Å; A182-E184 PolarHBondContact O-N 3.46Å
185L98.6Very high97.3Very high31 Ų3172.9 Ų72.916%0.16239%0.386CS..  trans-72.9141.6-174.7-65.6-179.6000112.4Q153 L178 L179 A182 P183 I187Q153-L185 HydrophobicContact CG-CD1 4.27Å; Q153-L185 HydrophobicContact CG-CD2 4.26Å; L178-L185 HydrophobicContact CD1-CD1 4.11Å; L178-L185 HydrophobicContact CD2-CD1 4.04Å; L178-L185 HydrophobicContact CG-CD1 3.95Å; L179-L185 HydrophobicContact CD2-CB 4.25Å; L179-L185 VanDerWaalsContact CD2-O 3.28Å; L179-L185 WeakPolarHBondContact CD2-O 3.44Å; A182-L185 HydrophobicContact CB-CD1 3.51Å; A182-L185 HydrophobicContact CB-CG 3.78Å; A182-L185 WeakPolarHBondContact O-CB 3.32Å; A182-L185 WeakPolarHBondContact O-CG 3.4Å; A182-L185 PolarHBondContact O-N 3.5Å; P183-L185 VanDerWaalsContact C-N 3.31Å; L185-I187 HydrophobicContact CB-CG1 4.34Å
186T98.8Very high97.3Very high83 Ų8375.6 Ų75.651%0.50940%0.4SS..  trans-103.6126.8158.6-60.60000108.6L152 Q153L152-T186 HydrophobicContact CD1-CG2 4.24Å; L152-T186 HydrophobicContact CD2-CG2 4.39Å; Q153-T186 PolarHBondContact N-O 3.3Å
187I98.8Very high97.2Very high31 Ų3171.8 Ų71.816%0.15939%0.392CS..EExtended strand (participates in β ladder)trans-116.4122.2-177.4-59.7165.9000109.1T132 Q153 N155 I175 L178 L179 L185T132-I187 HydrophobicContact CG2-CD1 4.19Å; T132-I187 HydrophobicContact CG2-CG1 4.15Å; T132-I187 HydrophobicContact CG2-CG2 3.95Å; Q153-I187 HydrophobicContact CB-CG1 4.03Å; Q153-I187 CarbonylContact O-C 3.56Å; Q153-I187 WeakPolarHBondContact O-CA 3.5Å; N155-I187 HydrophobicContact CB-CG2 4.37Å; I175-I187 HydrophobicContact CD1-CG2 4.1Å; I175-I187 HydrophobicContact CG1-CG2 4.24Å; I175-I187 HydrophobicContact CG2-CB 4.19Å; I175-I187 HydrophobicContact CG2-CD1 3.75Å; I175-I187 HydrophobicContact CG2-CG2 4.05Å; L178-I187 HydrophobicContact CB-CD1 4.34Å; L178-I187 HydrophobicContact CD2-CD1 3.73Å; L178-I187 HydrophobicContact CG-CD1 4.1Å; L179-I187 HydrophobicContact CD2-CD1 3.94Å; L179-I187 HydrophobicContact CD2-CG1 4.5Å; L179-I187 HydrophobicContact CG-CD1 3.94Å; L185-I187 HydrophobicContact CB-CG1 4.34Å
188I98.8Very high97.1Very high59 Ų5969.7 Ų69.730%0.30339%0.386SS..EExtended strand (participates in β ladder)trans-94.4110.7174.7-57.6-179.5000108.2F150 L152 Q153 N155 L190F150-I188 HydrophobicContact CE1-CD1 3.95Å; F150-I188 HydrophobicContact CZ-CD1 3.89Å; L152-I188 HydrophobicContact CB-CD1 4.4Å; L152-I188 HydrophobicContact CD1-CD1 3.85Å; L152-I188 HydrophobicContact CD1-CG1 4.38Å; Q153-I188 PolarHBondContact O-N 3.38Å; N155-I188 PolarHBondContact N-O 2.82Å; I188-L190 HydrophobicContact CG2-CB 4.29Å; I188-L190 HydrophobicContact CG2-CD1 4.49Å; I188-L190 PolarHBondContact O-N 3.45Å; I188-L190 VanDerWaalsContact O-N 3.14Å
189G98.7Very high97Very high27 Ų2772.8 Ų72.828%0.27840%0.403SS..EExtended strand (participates in β ladder)trans-73.894.3163.900000109.6F158 P191F158-G189 VanDerWaalsContact CD2-CA 3.46Å; F158-G189 VanDerWaalsContact CG-CA 3.42Å; G189-P191 WeakPolarHBondContact O-CD 3.28Å
190L98.6Very high96.8Very high31 Ų3174.5 Ų74.516%0.16241%0.414CS..  trans-92.2107.2-177.4-168.168.5000109.3S7 I154 N155 P156 H157 F158 I188 W194S7-L190 PolarHBondContact OG-O 3.3Å; I154-L190 HydrophobicContact CG2-CB 3.99Å; I154-L190 HydrophobicContact CG2-CD2 4.15Å; N155-L190 PolarHBondContact O-N 3.04Å; P156-L190 CarbonylContact C-O 3.54Å; H157-L190 PolarHBondContact N-O 2.8Å; F158-L190 WeakPolarHBondContact CB-O 3.5Å; F158-L190 PolarHBondContact N-O 3.06Å; I188-L190 HydrophobicContact CG2-CB 4.29Å; I188-L190 HydrophobicContact CG2-CD1 4.49Å; I188-L190 PolarHBondContact O-N 3.45Å; I188-L190 VanDerWaalsContact O-N 3.14Å; L190-W194 HydrophobicContact CD1-CB 3.83Å; L190-W194 HydrophobicContact CG-CB 4.21Å
191P98.2Very high96.7Very high52 Ų5271.4 Ų71.434%0.33839%0.392SS..  trans-69.7164.6-178.428.4-31.3000110.9S7 F158 G189S7-P191 WeakPolarHBondContact CB-O 3.39Å; S7-P191 VanDerWaalsContact OG-C 3.31Å; S7-P191 PolarHBondContact OG-O 3.32Å; F158-P191 WeakPolarHBondContact O-CA 3.48Å; G189-P191 WeakPolarHBondContact O-CD 3.28Å
192E97.3Very high96.5Very high110 Ų11068.1 Ų68.151%0.51437%0.369SS..THydrogen-bonded Turntrans-60.4145.3169.9-61.9-167.1161.300110.4N8 H157N8-E192 HydrophobicContact CB-CB 4.39Å; N8-E192 HydrophobicContact CB-CG 4.05Å; N8-E192 VanDerWaalsContact OD1-CA 3.28Å; N8-E192 WeakPolarHBondContact OD1-CA 3.2Å; H157-E192 HydrophobicContact CB-CG 4.31Å; H157-E192 IonicContact CE1-OE1 2.97Å; H157-E192 IonicContact CG-OE1 2.7Å; H157-E192 IonicContact ND1-OE1 3.62Å; H157-E192 PolarHBondContact ND1-OE1 3.08Å
193G93.1Very high96.4Very high34 Ų3473.7 Ų73.735%0.35140%0.399SS..THydrogen-bonded Turntrans105.9-5.6-176.800000116.2N8 L11N8-G193 PolarHBondContact OD1-N 3.43Å; L11-G193 VanDerWaalsContact CD2-CA 3.5Å
194W78.5Confident96.2Very high189 Ų18971.1 Ų71.172%0.71638%0.375SS*.  trans-124.70-174.5-63.285.9000111.5L6 S7 L190L6-W194 CarbonylContact C-O 3.47Å; S7-W194 VanDerWaalsContact CB-O 3.23Å; S7-W194 WeakPolarHBondContact CB-O 3.5Å; S7-W194 PolarHBondContact N-O 3.03Å; L190-W194 HydrophobicContact CD1-CB 3.83Å; L190-W194 HydrophobicContact CG-CB 4.21Å

Retrieved 194 of 194 residues in 477.5 ms (Link to these results)

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