A0A077ZJB9_TRITR Loading...

PrdX deacylase domain-containing protein 1

AlphaFold DB (P0AAR3), UniProt , Accession A0A077ZJB9, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 159 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
1M86.2Confident97.1Very high151 Ų15168.8 Ų68.874%0.74434%0.337SS*.  0130.70-167.5174.4-70.600109.7V5 K6 E9M1-V5 HydrophobicContact CG-CB 3.83Å; M1-V5 HydrophobicContact CG-CG1 3.61Å; M1-V5 HydrophobicContact SD-CG1 3.75Å; M1-K6 HydrophobicContact CG-CG 4.27Å; M1-K6 HydrophobicContact SD-CG 4.27Å; M1-E9 VanDerWaalsContact SD-OE2 3.35Å
2T97.6Very high97.2Very high16 Ų1679.1 Ų79.110%0.09838%0.379CS..  trans-79.1159.4-17358.40000112A4 V5 K6 G130 K132T2-A4 PolarHBondContact O-N 2.95Å; T2-V5 PolarHBondContact O-N 3.05Å; T2-V5 WeakPolarHBondContact OG1-CG2 3.28Å; T2-V5 PolarHBondContact OG1-N 2.78Å; T2-K6 WeakPolarHBondContact O-CG 3.4Å; T2-K6 PolarHBondContact O-N 2.89Å; T2-K6 VanDerWaalsContact O-N 3.14Å; T2-G130 WeakPolarHBondContact CB-O 3.36Å; T2-G130 VanDerWaalsContact CG2-O 3.3Å; T2-G130 WeakPolarHBondContact CG2-O 3.39Å; T2-G130 PolarHBondContact OG1-O 2.83Å; T2-K132 HydrophobicContact CG2-CD 4.33Å; T2-K132 HydrophobicContact CG2-CG 4.12Å
3P98.2Very high97.2Very high69 Ų6975.3 Ų75.345%0.44836%0.361SS..Hα-helixtrans-57.4-31.3172.9-24.133.4000113.9L7 Y98 G107P3-L7 WeakPolarHBondContact O-CB 3.48Å; P3-L7 PolarHBondContact O-N 3.04Å; P3-Y98 WeakPolarHBondContact CB-OH 3.3Å; P3-Y98 HydrophobicContact CG-CE1 4.37Å; P3-G107 WeakPolarHBondContact CB-O 3.24Å
4A98.5Very high97.3Very high0 Ų077 Ų770%039%0.385CS..Hα-helixtrans-59.7-53.517500000111.9T2 K6 L7 L8 Y98 S104 L106 I137T2-A4 PolarHBondContact O-N 2.95Å; A4-K6 PolarHBondContact O-N 2.94Å; A4-L7 WeakPolarHBondContact O-CB 3.21Å; A4-L7 PolarHBondContact O-N 3.42Å; A4-L8 PolarHBondContact O-N 3.28Å; A4-Y98 PolarHBondContact N-OH 3.14Å; A4-S104 WeakPolarHBondContact CB-OG 3.29Å; A4-L106 HydrophobicContact CB-CB 3.82Å; A4-I137 HydrophobicContact CB-CD1 4.01Å
5V98.5Very high97.4Very high2 Ų275.3 Ų75.31%0.01237%0.374CS..Hα-helixtrans-61.5-46.3178.6174.60000110.9M1 T2 L7 L8 E9 F15 I17 I137M1-V5 HydrophobicContact CG-CB 3.83Å; M1-V5 HydrophobicContact CG-CG1 3.61Å; M1-V5 HydrophobicContact SD-CG1 3.75Å; T2-V5 PolarHBondContact O-N 3.05Å; T2-V5 WeakPolarHBondContact OG1-CG2 3.28Å; T2-V5 PolarHBondContact OG1-N 2.78Å; V5-L7 PolarHBondContact O-N 2.86Å; V5-L8 PolarHBondContact O-N 3.45Å; V5-L8 VanDerWaalsContact O-N 3.09Å; V5-E9 HydrophobicContact CG1-CG 4.33Å; V5-E9 WeakPolarHBondContact O-CG 3.31Å; V5-E9 PolarHBondContact O-N 2.98Å; V5-F15 HydrophobicContact CG1-CE2 3.99Å; V5-F15 HydrophobicContact CG1-CZ 3.89Å; V5-I17 HydrophobicContact CG1-CD1 4.06Å; V5-I17 HydrophobicContact CG2-CD1 4.07Å; V5-I17 HydrophobicContact CG2-CG1 4.5Å; V5-I137 HydrophobicContact CG2-CD1 3.92Å; V5-I137 HydrophobicContact CG2-CG1 4.47Å
6K98.3Very high97.5Very high124 Ų12477.7 Ų77.754%0.53938%0.384SS..Hα-helixtrans-57.5-36.8177.5-70.9-178.5178.6-173.70112.7M1 T2 A4 K10M1-K6 HydrophobicContact CG-CG 4.27Å; M1-K6 HydrophobicContact SD-CG 4.27Å; T2-K6 WeakPolarHBondContact O-CG 3.4Å; T2-K6 PolarHBondContact O-N 2.89Å; T2-K6 VanDerWaalsContact O-N 3.14Å; A4-K6 PolarHBondContact O-N 2.94Å; K6-K10 VanDerWaalsContact O-CB 3.24Å; K6-K10 WeakPolarHBondContact O-CB 3.48Å; K6-K10 PolarHBondContact O-N 2.96Å
7L98.2Very high97.5Very high46 Ų4677.9 Ų77.924%0.24139%0.386CS..Hα-helixtrans-66.5-41.1178.5179.965.1000111.3P3 A4 V5 N11 L106 I147P3-L7 WeakPolarHBondContact O-CB 3.48Å; P3-L7 PolarHBondContact O-N 3.04Å; A4-L7 WeakPolarHBondContact O-CB 3.21Å; A4-L7 PolarHBondContact O-N 3.42Å; V5-L7 PolarHBondContact O-N 2.86Å; L7-N11 PolarHBondContact O-N 3.35Å; L7-N11 PolarHBondContact O-ND2 2.74Å; L7-L106 HydrophobicContact CD2-CB 4.29Å; L7-L106 HydrophobicContact CD2-CD2 3.98Å; L7-I147 HydrophobicContact CD1-CD1 4.3Å; L7-I147 HydrophobicContact CD2-CD1 4.11Å; L7-I147 HydrophobicContact CD2-CG1 4.44Å; L7-I147 HydrophobicContact CG-CD1 3.73Å; L7-I147 HydrophobicContact CG-CG1 4.43Å
8L98.5Very high97.6Very high0 Ų075.9 Ų75.90%038%0.376CS..Hα-helixtrans-68-47.7178.4-64.4173.1000111.6A4 V5 K10 N11 K12 I13 F15 L106 I137 L139 I147A4-L8 PolarHBondContact O-N 3.28Å; V5-L8 PolarHBondContact O-N 3.45Å; V5-L8 VanDerWaalsContact O-N 3.09Å; L8-K10 VanDerWaalsContact C-N 3.34Å; L8-K10 PolarHBondContact O-N 3.29Å; L8-N11 CarbonylContact O-C 3.38Å; L8-N11 PolarHBondContact O-N 3.39Å; L8-N11 VanDerWaalsContact O-N 3.11Å; L8-K12 PolarHBondContact O-N 3.49Å; L8-I13 HydrophobicContact CB-CB 4.37Å; L8-I13 HydrophobicContact CD2-CB 3.89Å; L8-I13 HydrophobicContact CD2-CG1 4.21Å; L8-I13 HydrophobicContact CD2-CG2 3.88Å; L8-I13 PolarHBondContact O-N 3.13Å; L8-I13 VanDerWaalsContact O-N 3.1Å; L8-F15 HydrophobicContact CB-CD1 3.59Å; L8-F15 HydrophobicContact CB-CE1 3.58Å; L8-F15 HydrophobicContact CB-CG 4.28Å; L8-F15 HydrophobicContact CB-CZ 4.23Å; L8-F15 HydrophobicContact CD1-CB 3.95Å; L8-F15 HydrophobicContact CD1-CD1 3.82Å; L8-F15 HydrophobicContact CD1-CD2 3.92Å; L8-F15 HydrophobicContact CD1-CE1 4.32Å; L8-F15 HydrophobicContact CD1-CE2 4.38Å; L8-F15 HydrophobicContact CD1-CG 3.62Å; L8-F15 HydrophobicContact CG-CD1 4.31Å; L8-L106 HydrophobicContact CD1-CD1 3.91Å; L8-L106 HydrophobicContact CD2-CD1 3.88Å; L8-L106 HydrophobicContact CD2-CD2 4.15Å; L8-L106 HydrophobicContact CG-CD1 4.02Å; L8-I137 HydrophobicContact CD1-CD1 3.83Å; L8-I137 HydrophobicContact CD1-CG2 3.64Å; L8-L139 HydrophobicContact CD1-CD1 4.39Å; L8-L139 HydrophobicContact CD2-CD1 3.93Å; L8-I147 HydrophobicContact CD2-CD1 4.21Å
9E98.1Very high97.6Very high93 Ų9377.1 Ų77.144%0.43539%0.387SS..Hα-helixtrans-57.1-46.8176.5-69.4177162.200111.5M1 V5 N11 K12 F15M1-E9 VanDerWaalsContact SD-OE2 3.35Å; V5-E9 HydrophobicContact CG1-CG 4.33Å; V5-E9 WeakPolarHBondContact O-CG 3.31Å; V5-E9 PolarHBondContact O-N 2.98Å; E9-N11 PolarHBondContact O-N 3.44Å; E9-K12 PolarHBondContact O-N 3.4Å; E9-F15 HydrophobicContact CG-CE1 4.09Å; E9-F15 HydrophobicContact CG-CZ 3.91Å
10K97.9Very high97.5Very high175 Ų17574.6 Ų74.676%0.76137%0.373SS*.Hα-helixtrans-57.5-36.6177.8179.2-179.4175.7-176.70112.4K6 L8K6-K10 VanDerWaalsContact O-CB 3.24Å; K6-K10 WeakPolarHBondContact O-CB 3.48Å; K6-K10 PolarHBondContact O-N 2.96Å; L8-K10 VanDerWaalsContact C-N 3.34Å; L8-K10 PolarHBondContact O-N 3.29Å
11N98Very high97.4Very high81 Ų8179 Ų7943%0.43339%0.393SS..THydrogen-bonded Turntrans-94.64.5-178.8-70.9-85.1000113.2L7 L8 E9 I13 I147L7-N11 PolarHBondContact O-N 3.35Å; L7-N11 PolarHBondContact O-ND2 2.74Å; L8-N11 CarbonylContact O-C 3.38Å; L8-N11 PolarHBondContact O-N 3.39Å; L8-N11 VanDerWaalsContact O-N 3.11Å; E9-N11 PolarHBondContact O-N 3.44Å; N11-I13 HydrophobicContact CB-CG1 4Å; N11-I13 PolarHBondContact O-N 3.03Å; N11-I147 HydrophobicContact CB-CD1 3.9Å
12K97.9Very high97.8Very high192 Ų19273.6 Ų73.684%0.83537%0.366SS*.THydrogen-bonded Turntrans52.937.6-179-52.7-177.8-178.6-177.70112.9L8 E9L8-K12 PolarHBondContact O-N 3.49Å; E9-K12 PolarHBondContact O-N 3.4Å
13I98.3Very high97.6Very high30 Ų3076.5 Ų76.515%0.15438%0.381CS..  trans-77139.9173.3-59.6-57.1000108.4L8 N11 F15 D143 I147L8-I13 HydrophobicContact CB-CB 4.37Å; L8-I13 HydrophobicContact CD2-CB 3.89Å; L8-I13 HydrophobicContact CD2-CG1 4.21Å; L8-I13 HydrophobicContact CD2-CG2 3.88Å; L8-I13 PolarHBondContact O-N 3.13Å; L8-I13 VanDerWaalsContact O-N 3.1Å; N11-I13 HydrophobicContact CB-CG1 4Å; N11-I13 PolarHBondContact O-N 3.03Å; I13-F15 VanDerWaalsContact O-CD1 3.28Å; I13-F15 WeakPolarHBondContact O-CD1 3.5Å; I13-D143 HydrophobicContact CD1-CB 4.33Å; I13-D143 HydrophobicContact CG2-CB 3.81Å; I13-I147 HydrophobicContact CG1-CD1 4.16Å
14S98.4Very high97.3Very high99 Ų9978.7 Ų78.769%0.69240%0.395SS*.  trans-76.1126.5171.9-64.90000109.9
15F98.7Very high97.2Very high51 Ų5182.6 Ų82.622%0.22443%0.427CS..EExtended strand (participates in β ladder)trans-153.2161.517768.6-79.9000111V5 L8 E9 I13 I17 I137 E138 L139V5-F15 HydrophobicContact CG1-CE2 3.99Å; V5-F15 HydrophobicContact CG1-CZ 3.89Å; L8-F15 HydrophobicContact CB-CD1 3.59Å; L8-F15 HydrophobicContact CB-CE1 3.58Å; L8-F15 HydrophobicContact CB-CG 4.28Å; L8-F15 HydrophobicContact CB-CZ 4.23Å; L8-F15 HydrophobicContact CD1-CB 3.95Å; L8-F15 HydrophobicContact CD1-CD1 3.82Å; L8-F15 HydrophobicContact CD1-CD2 3.92Å; L8-F15 HydrophobicContact CD1-CE1 4.32Å; L8-F15 HydrophobicContact CD1-CE2 4.38Å; L8-F15 HydrophobicContact CD1-CG 3.62Å; L8-F15 HydrophobicContact CG-CD1 4.31Å; E9-F15 HydrophobicContact CG-CE1 4.09Å; E9-F15 HydrophobicContact CG-CZ 3.91Å; I13-F15 VanDerWaalsContact O-CD1 3.28Å; I13-F15 WeakPolarHBondContact O-CD1 3.5Å; F15-I17 HydrophobicContact CD2-CG1 4.02Å; F15-I17 HydrophobicContact CE2-CD1 3.95Å; F15-I17 HydrophobicContact CE2-CG1 3.61Å; F15-I137 HydrophobicContact CB-CG2 3.86Å; F15-I137 HydrophobicContact CD2-CG2 4.01Å; F15-I137 HydrophobicContact CG-CG2 4.26Å; F15-E138 CarbonylContact C-O 3.55Å; F15-E138 WeakPolarHBondContact CA-O 3.36Å; F15-E138 WeakPolarHBondContact CB-O 3.37Å; F15-L139 HydrophobicContact CB-CB 4.14Å
16Q98.6Very high96.9Very high114 Ų11484.9 Ų84.953%0.53344%0.438SS..EExtended strand (participates in β ladder)trans-118144.3169.4-57.7-174.962.700109.9I137 E138Q16-I137 WeakPolarHBondContact O-CA 3.28Å; Q16-E138 HydrophobicContact CB-CB 4.24Å; Q16-E138 PolarHBondContact N-O 2.66Å; Q16-E138 PolarHBondContact NE2-OE2 3.46Å; Q16-E138 PolarHBondContact O-N 3.06Å
17I98.3Very high96.6Very high81 Ų8184.2 Ų84.242%0.41544%0.444SS..EExtended strand (participates in β ladder)trans-98.2128.4174.2-62.2178.9000108.1V5 F15 T19 L135V5-I17 HydrophobicContact CG1-CD1 4.06Å; V5-I17 HydrophobicContact CG2-CD1 4.07Å; V5-I17 HydrophobicContact CG2-CG1 4.5Å; F15-I17 HydrophobicContact CD2-CG1 4.02Å; F15-I17 HydrophobicContact CE2-CD1 3.95Å; F15-I17 HydrophobicContact CE2-CG1 3.61Å; I17-T19 HydrophobicContact CG2-CG2 3.99Å; I17-L135 HydrophobicContact CG2-CD1 4.21Å; I17-L135 HydrophobicContact CG2-CD2 4.38Å; I17-L135 HydrophobicContact CG2-CG 4.06Å
18H98.3Very high96.4Very high43 Ų4385.5 Ų85.520%0.19945%0.451CS..EExtended strand (participates in β ladder)trans-117.2123.4174.8-63.1-85000109.1L37 Y127 L135 D136 E138H18-L37 HydrophobicContact CB-CD1 3.73Å; H18-Y127 AromaticContact CD2-CE1 3.67Å; H18-Y127 AromaticContact NE2-CE1 3.6Å; H18-L135 WeakPolarHBondContact O-CA 3.31Å; H18-D136 PolarHBondContact N-O 2.8Å; H18-D136 PolarHBondContact O-N 3Å; H18-E138 IonicContact CD2-OE2 3.04Å; H18-E138 IonicContact CE1-OE2 3.98Å; H18-E138 WeakPolarHBondContact NE2-CB 3.27Å; H18-E138 IonicContact NE2-OE2 3.96Å; H18-E138 PolarHBondContact NE2-OE2 3.49Å
19T97.4Very high96.2Very high97 Ų9787.1 Ų87.160%0.59546%0.459SS*.EExtended strand (participates in β ladder)trans-118.1143.4-179.857.20000111.4I17 G134 L135I17-T19 HydrophobicContact CG2-CG2 3.99Å; T19-G134 VanDerWaalsContact CA-O 3.28Å; T19-G134 WeakPolarHBondContact CA-O 3.32Å; T19-L135 HydrophobicContact CG2-CD1 4.35Å; T19-L135 HydrophobicContact CG2-CG 4.25Å
20Y95.5Very high95.9Very high27 Ų2783.4 Ų83.411%0.10645%0.445CS..  trans-142.8158.9174.960.7-82.3000110H22 E32 V33 K36 L37 G134Y20-H22 HydrophobicContact CE2-CB 4.41Å; Y20-H22 PolarHBondContact O-N 3.18Å; Y20-E32 HydrophobicContact CE2-CG 4.08Å; Y20-V33 HydrophobicContact CE1-CB 4.45Å; Y20-V33 HydrophobicContact CE1-CG2 3.7Å; Y20-V33 WeakPolarHBondContact OH-CG2 3.42Å; Y20-K36 HydrophobicContact CD2-CB 3.97Å; Y20-K36 HydrophobicContact CD2-CG 3.97Å; Y20-K36 HydrophobicContact CG-CB 4.05Å; Y20-L37 HydrophobicContact CD1-CD1 4.1Å; Y20-L37 HydrophobicContact CD1-CD2 4.33Å; Y20-L37 HydrophobicContact CD1-CG 4.15Å; Y20-G134 VanDerWaalsContact CE1-CA 3.48Å; Y20-G134 PolarHBondContact N-O 2.81Å; Y20-G134 WeakPolarHBondContact O-CA 3.43Å; Y20-G134 PolarHBondContact OH-N 2.89Å
21E95.6Very high95.7Very high167 Ų16777.7 Ų77.778%0.7842%0.422SS*.  trans-77.1116.1171.2-171.7174.7-175.300109.6
22H95.4Very high95.7Very high38 Ų3874 Ų7418%0.17640%0.403CS..  trans-77.1129.7175.5168.756.1000110.5Y20 P24 F29 E32 R133Y20-H22 HydrophobicContact CE2-CB 4.41Å; Y20-H22 PolarHBondContact O-N 3.18Å; H22-P24 WeakPolarHBondContact O-CD 3.21Å; H22-F29 AromaticContact CE1-CD1 3.89Å; H22-F29 AromaticContact CE1-CE1 3.66Å; H22-E32 VanDerWaalsContact CA-OE1 3.28Å; H22-E32 WeakPolarHBondContact CA-OE1 3.42Å; H22-E32 IonicContact CE1-OE1 3.83Å; H22-E32 IonicContact CE1-OE2 3.04Å; H22-E32 PolarHBondContact CE1-OE2 3.49Å; H22-E32 IonicContact CG-OE1 2.73Å; H22-E32 IonicContact CG-OE2 3.87Å; H22-E32 VanDerWaalsContact ND1-CD 3.27Å; H22-E32 IonicContact ND1-OE1 3.68Å; H22-E32 PolarHBondContact ND1-OE1 3.01Å; H22-E32 IonicContact ND1-OE2 2.65Å; H22-E32 PolarHBondContact ND1-OE2 3.44Å; H22-R133 HydrophobicContact CB-CB 4.13Å; H22-R133 VanDerWaalsContact NE2-CD 3.27Å; H22-R133 WeakPolarHBondContact NE2-CD 3.23Å
23D93.5Very high95.6Very high78 Ų7865 Ų6542%0.41736%0.364SS..  trans-80.7115.5171-175.6-15000110A25 E26 E32D23-A25 PolarHBondContact O-N 2.96Å; D23-A25 WeakPolarHBondContact OD1-CB 3.18Å; D23-A25 PolarHBondContact OD1-N 3.21Å; D23-E26 HydrophobicContact CB-CB 4.1Å; D23-E26 PolarHBondContact O-N 3.3Å; D23-E32 PolarHBondContact N-OE1 3.2Å
24P92.4Very high95.5Very high114 Ų11464.8 Ų64.874%0.7436%0.364SS*.THydrogen-bonded Turntrans-59.2-19.2179-23.634.8000115H22H22-P24 WeakPolarHBondContact O-CD 3.21Å
25A94.5Very high95.4Very high83 Ų8367 Ų6769%0.68636%0.361SS*.THydrogen-bonded Turntrans-82.8-18.5175.800000113.1D23D23-A25 PolarHBondContact O-N 2.96Å; D23-A25 WeakPolarHBondContact OD1-CB 3.18Å; D23-A25 PolarHBondContact OD1-N 3.21Å
26E93.5Very high95.4Very high49 Ų4970.1 Ų70.123%0.22937%0.374CS..  trans-81.1129.8178.8-176.456.6-82.200110.5D23 N28 E32 K35D23-E26 HydrophobicContact CB-CB 4.1Å; D23-E26 PolarHBondContact O-N 3.3Å; E26-N28 WeakPolarHBondContact OE1-CB 3.28Å; E26-N28 PolarHBondContact OE1-N 3.4Å; E26-E32 HydrophobicContact CB-CG 4.47Å; E26-E32 HydrophobicContact CG-CB 3.71Å; E26-E32 HydrophobicContact CG-CG 3.86Å; E26-K35 IonicContact OE2-NZ 2.83Å
27T92Very high95.2Very high111 Ų11167 Ų6768%0.68136%0.361SS*.  trans-118.9-9.7179.557.50000112.3F29T27-F29 WeakPolarHBondContact O-CD2 3.32Å; T27-F29 VanDerWaalsContact O-CE2 3.23Å; T27-F29 WeakPolarHBondContact O-CE2 3.15Å; T27-F29 PolarHBondContact O-N 3.09Å
28N93.7Very high95.1Very high72 Ų7266.4 Ų66.439%0.38538%0.375SS..  trans-91.772.9169.8-167-13.2000110.4E26 G30 D31 E32E26-N28 WeakPolarHBondContact OE1-CB 3.28Å; E26-N28 PolarHBondContact OE1-N 3.4Å; N28-G30 VanDerWaalsContact C-N 3.26Å; N28-G30 PolarHBondContact O-N 2.84Å; N28-D31 HydrophobicContact CB-CB 4.38Å; N28-D31 VanDerWaalsContact ND2-CG 3.29Å; N28-D31 PolarHBondContact ND2-OD2 3.2Å; N28-D31 PolarHBondContact O-N 3.48Å; N28-D31 PolarHBondContact OD1-N 3.27Å; N28-E32 PolarHBondContact O-N 3.04Å
29F94.3Very high95.1Very high35 Ų3565.6 Ų65.615%0.15437%0.372CS..Hα-helixtrans-59.5-32.5-171.8-51.9-73.4000114.1H22 T27 E32 V33 V100 G101 R133H22-F29 AromaticContact CE1-CD1 3.89Å; H22-F29 AromaticContact CE1-CE1 3.66Å; T27-F29 WeakPolarHBondContact O-CD2 3.32Å; T27-F29 VanDerWaalsContact O-CE2 3.23Å; T27-F29 WeakPolarHBondContact O-CE2 3.15Å; T27-F29 PolarHBondContact O-N 3.09Å; F29-E32 WeakPolarHBondContact O-CB 3.47Å; F29-V33 VanDerWaalsContact O-CG2 3.32Å; F29-V33 WeakPolarHBondContact O-CG2 3.2Å; F29-V33 PolarHBondContact O-N 3.49Å; F29-V100 HydrophobicContact CE2-CG1 4.17Å; F29-G101 VanDerWaalsContact CE2-CA 3.5Å; F29-R133 HydrophobicContact CD1-CG 4.32Å; F29-R133 HydrophobicContact CE1-CG 4.33Å
30G92Very high95Very high14 Ų1464.1 Ų64.114%0.14436%0.361CS..Hα-helixtrans-66.3-49.1177.100000111.6N28 E32 V33 V34N28-G30 VanDerWaalsContact C-N 3.26Å; N28-G30 PolarHBondContact O-N 2.84Å; G30-E32 PolarHBondContact O-N 3.04Å; G30-V33 PolarHBondContact O-N 3.43Å; G30-V34 WeakPolarHBondContact O-CG2 3.45Å; G30-V34 PolarHBondContact O-N 3.24Å
31D94.3Very high95.1Very high55 Ų5565 Ų6529%0.29437%0.37SS..Hα-helixtrans-67.4-30178.6-70.1-2.4000111.6N28 V34 K35 V66N28-D31 HydrophobicContact CB-CB 4.38Å; N28-D31 VanDerWaalsContact ND2-CG 3.29Å; N28-D31 PolarHBondContact ND2-OD2 3.2Å; N28-D31 PolarHBondContact O-N 3.48Å; N28-D31 PolarHBondContact OD1-N 3.27Å; D31-V34 PolarHBondContact O-N 2.91Å; D31-K35 WeakPolarHBondContact O-CB 3.32Å; D31-K35 VanDerWaalsContact O-CG 3.24Å; D31-K35 WeakPolarHBondContact O-CG 3.48Å; D31-K35 PolarHBondContact O-N 3.18Å; D31-V66 WeakPolarHBondContact OD1-CG1 3.3Å
32E96.4Very high95.2Very high4 Ų461 Ų612%0.01935%0.354CS..Hα-helixtrans-59.6-50.7173.1-167.1-177.9-168.400111.7Y20 H22 D23 E26 N28 F29 G30 V34 K35 K36Y20-E32 HydrophobicContact CE2-CG 4.08Å; H22-E32 VanDerWaalsContact CA-OE1 3.28Å; H22-E32 WeakPolarHBondContact CA-OE1 3.42Å; H22-E32 IonicContact CE1-OE1 3.83Å; H22-E32 IonicContact CE1-OE2 3.04Å; H22-E32 PolarHBondContact CE1-OE2 3.49Å; H22-E32 IonicContact CG-OE1 2.73Å; H22-E32 IonicContact CG-OE2 3.87Å; H22-E32 VanDerWaalsContact ND1-CD 3.27Å; H22-E32 IonicContact ND1-OE1 3.68Å; H22-E32 PolarHBondContact ND1-OE1 3.01Å; H22-E32 IonicContact ND1-OE2 2.65Å; H22-E32 PolarHBondContact ND1-OE2 3.44Å; D23-E32 PolarHBondContact N-OE1 3.2Å; E26-E32 HydrophobicContact CB-CG 4.47Å; E26-E32 HydrophobicContact CG-CB 3.71Å; E26-E32 HydrophobicContact CG-CG 3.86Å; N28-E32 PolarHBondContact O-N 3.04Å; F29-E32 WeakPolarHBondContact O-CB 3.47Å; G30-E32 PolarHBondContact O-N 3.04Å; E32-V34 VanDerWaalsContact C-N 3.32Å; E32-V34 PolarHBondContact O-N 3.26Å; E32-K35 PolarHBondContact O-N 2.73Å; E32-K36 HydrophobicContact CG-CG 4.09Å; E32-K36 VanDerWaalsContact O-CB 3.31Å; E32-K36 WeakPolarHBondContact O-CB 3.18Å; E32-K36 WeakPolarHBondContact O-CG 3.5Å; E32-K36 PolarHBondContact O-N 2.87Å
33V95.7Very high95.3Very high4 Ų461 Ų612%0.02435%0.354CS..Hα-helixtrans-55.8-50176.9173.80000110.1Y20 F29 G30 K35 K36 L37 L39 V44 D136Y20-V33 HydrophobicContact CE1-CB 4.45Å; Y20-V33 HydrophobicContact CE1-CG2 3.7Å; Y20-V33 WeakPolarHBondContact OH-CG2 3.42Å; F29-V33 VanDerWaalsContact O-CG2 3.32Å; F29-V33 WeakPolarHBondContact O-CG2 3.2Å; F29-V33 PolarHBondContact O-N 3.49Å; G30-V33 PolarHBondContact O-N 3.43Å; V33-K35 VanDerWaalsContact C-N 3.34Å; V33-K35 PolarHBondContact O-N 2.85Å; V33-K36 PolarHBondContact O-N 2.83Å; V33-L37 HydrophobicContact CG1-CD1 3.95Å; V33-L37 WeakPolarHBondContact O-CB 3.45Å; V33-L37 PolarHBondContact O-N 2.89Å; V33-L39 HydrophobicContact CG1-CD1 4.1Å; V33-V44 HydrophobicContact CB-CG1 4.35Å; V33-V44 HydrophobicContact CG1-CG1 4Å; V33-V44 HydrophobicContact CG1-CG2 4.44Å; V33-D136 VanDerWaalsContact CG1-OD2 3.29Å; V33-D136 WeakPolarHBondContact CG1-OD2 3.29Å
34V96.8Very high95.5Very high24 Ų2457.4 Ų57.415%0.14534%0.335CS..Hα-helixtrans-54.2-50.4179.7167.40000110.8G30 D31 E32 G38 L39 P41 V44 V66G30-V34 WeakPolarHBondContact O-CG2 3.45Å; G30-V34 PolarHBondContact O-N 3.24Å; D31-V34 PolarHBondContact O-N 2.91Å; E32-V34 VanDerWaalsContact C-N 3.32Å; E32-V34 PolarHBondContact O-N 3.26Å; V34-G38 WeakPolarHBondContact O-CA 3.37Å; V34-G38 PolarHBondContact O-N 2.76Å; V34-L39 WeakPolarHBondContact CG1-O 3.48Å; V34-L39 PolarHBondContact O-N 2.85Å; V34-L39 VanDerWaalsContact O-N 3.13Å; V34-P41 HydrophobicContact CG1-CB 4.15Å; V34-P41 HydrophobicContact CG2-CB 3.89Å; V34-V44 HydrophobicContact CG2-CB 4.06Å; V34-V44 HydrophobicContact CG2-CG1 4.45Å; V34-V44 HydrophobicContact CG2-CG2 3.79Å; V34-V66 HydrophobicContact CG2-CG1 4.38Å
35K97Very high95.8Very high146 Ų14652.2 Ų52.264%0.63530%0.3SS*.Hα-helixtrans-67.2-45.9-179.4-69.3168-169.5168.90112.5E26 D31 E32 V33E26-K35 IonicContact OE2-NZ 2.83Å; D31-K35 WeakPolarHBondContact O-CB 3.32Å; D31-K35 VanDerWaalsContact O-CG 3.24Å; D31-K35 WeakPolarHBondContact O-CG 3.48Å; D31-K35 PolarHBondContact O-N 3.18Å; E32-K35 PolarHBondContact O-N 2.73Å; V33-K35 VanDerWaalsContact C-N 3.34Å; V33-K35 PolarHBondContact O-N 2.85Å
36K97.2Very high96Very high116 Ų11651.4 Ų51.450%0.50428%0.281SS..Hα-helixtrans-73.4-31.2-172.7-68.7-74.1-173.6170.40112.8Y20 E32 V33Y20-K36 HydrophobicContact CD2-CB 3.97Å; Y20-K36 HydrophobicContact CD2-CG 3.97Å; Y20-K36 HydrophobicContact CG-CB 4.05Å; E32-K36 HydrophobicContact CG-CG 4.09Å; E32-K36 VanDerWaalsContact O-CB 3.31Å; E32-K36 WeakPolarHBondContact O-CB 3.18Å; E32-K36 WeakPolarHBondContact O-CG 3.5Å; E32-K36 PolarHBondContact O-N 2.87Å; V33-K36 PolarHBondContact O-N 2.83Å
37L95.9Very high96.2Very high48 Ų4849.6 Ų49.625%0.25127%0.274SS..Hα-helixtrans-104.9-4-178.7-61.3-177.2000113.5H18 Y20 V33 L39H18-L37 HydrophobicContact CB-CD1 3.73Å; Y20-L37 HydrophobicContact CD1-CD1 4.1Å; Y20-L37 HydrophobicContact CD1-CD2 4.33Å; Y20-L37 HydrophobicContact CD1-CG 4.15Å; V33-L37 HydrophobicContact CG1-CD1 3.95Å; V33-L37 WeakPolarHBondContact O-CB 3.45Å; V33-L37 PolarHBondContact O-N 2.89Å; L37-L39 VanDerWaalsContact C-N 3.35Å; L37-L39 HydrophobicContact CB-CD1 3.75Å; L37-L39 HydrophobicContact CB-CD2 4.33Å; L37-L39 HydrophobicContact CB-CG 3.63Å; L37-L39 HydrophobicContact CD1-CD1 3.89Å; L37-L39 HydrophobicContact CG-CD1 4.49Å; L37-L39 PolarHBondContact O-N 2.79Å
38G96.5Very high96.5Very high69 Ų6946.5 Ų46.571%0.71125%0.253SS*.THydrogen-bonded Turntrans64.836.4179.400000113.3V34V34-G38 WeakPolarHBondContact O-CA 3.37Å; V34-G38 PolarHBondContact O-N 2.76Å
39L96.7Very high96.8Very high27 Ų2743.3 Ų43.314%0.14124%0.236CC..  trans-93.5159.6-172.4-60.1178.2000112.5V33 V34 L37 P41 V44 Y127V33-L39 HydrophobicContact CG1-CD1 4.1Å; V34-L39 WeakPolarHBondContact CG1-O 3.48Å; V34-L39 PolarHBondContact O-N 2.85Å; V34-L39 VanDerWaalsContact O-N 3.13Å; L37-L39 VanDerWaalsContact C-N 3.35Å; L37-L39 HydrophobicContact CB-CD1 3.75Å; L37-L39 HydrophobicContact CB-CD2 4.33Å; L37-L39 HydrophobicContact CB-CG 3.63Å; L37-L39 HydrophobicContact CD1-CD1 3.89Å; L37-L39 HydrophobicContact CG-CD1 4.49Å; L37-L39 PolarHBondContact O-N 2.79Å; L39-P41 WeakPolarHBondContact O-CD 3.41Å; L39-V44 HydrophobicContact CB-CG2 3.75Å; L39-V44 HydrophobicContact CD1-CG2 3.9Å; L39-Y127 HydrophobicContact CD1-CD1 3.53Å; L39-Y127 HydrophobicContact CD1-CD2 3.94Å; L39-Y127 HydrophobicContact CD1-CE1 3.65Å; L39-Y127 HydrophobicContact CD1-CE2 4.09Å; L39-Y127 HydrophobicContact CD1-CG 3.69Å; L39-Y127 HydrophobicContact CD2-CE1 3.85Å; L39-Y127 HydrophobicContact CD2-CE2 3.91Å; L39-Y127 HydrophobicContact CG-CE1 4.41Å; L39-Y127 HydrophobicContact CG-CE2 4.47Å
40N97.1Very high97Very high66 Ų6641.7 Ų41.735%0.35323%0.228SC..  trans-70.8121.3169.2178.82.3000110D42 Q43 V44N40-D42 PolarHBondContact O-N 2.81Å; N40-D42 PolarHBondContact OD1-N 2.92Å; N40-Q43 HydrophobicContact CB-CB 4.03Å; N40-Q43 WeakPolarHBondContact O-CA 3.33Å; N40-Q43 WeakPolarHBondContact O-CB 3.37Å; N40-Q43 PolarHBondContact O-N 2.92Å; N40-V44 PolarHBondContact O-N 2.94Å
41P96.6Very high97.3Very high46 Ų4641 Ų4130%0.29922%0.222SC..THydrogen-bonded Turntrans-63-20.7179.627.9-37.6000114.5V34 L39 Q43 A67V34-P41 HydrophobicContact CG1-CB 4.15Å; V34-P41 HydrophobicContact CG2-CB 3.89Å; L39-P41 WeakPolarHBondContact O-CD 3.41Å; P41-Q43 VanDerWaalsContact C-N 3.28Å; P41-A67 HydrophobicContact CB-CB 4.01Å; P41-A67 HydrophobicContact CG-CB 4.42Å; P41-A67 PolarHBondContact O-N 2.82Å
42D97Very high97.5Very high82 Ų8239.8 Ų39.844%0.43922%0.216SC..THydrogen-bonded Turntrans-75.4-19.4172.1-67-55.5000112.7N40 Y45 A67 F123N40-D42 PolarHBondContact O-N 2.81Å; N40-D42 PolarHBondContact OD1-N 2.92Å; D42-Y45 WeakPolarHBondContact O-CE2 3.41Å; D42-A67 WeakPolarHBondContact OD1-CB 3.49Å; D42-F123 HydrophobicContact CB-CZ 3.95Å; D42-F123 WeakPolarHBondContact O-CE2 3.48Å
43Q98.1Very high97.5Very high37 Ų3743.6 Ų43.617%0.17324%0.237CC..THydrogen-bonded Turntrans-98.6-9.4179.7-161.3179.111.800112.3N40 P41 Y45 F123 T125 I126 Y127N40-Q43 HydrophobicContact CB-CB 4.03Å; N40-Q43 WeakPolarHBondContact O-CA 3.33Å; N40-Q43 WeakPolarHBondContact O-CB 3.37Å; N40-Q43 PolarHBondContact O-N 2.92Å; P41-Q43 VanDerWaalsContact C-N 3.28Å; Q43-Y45 WeakPolarHBondContact O-CD2 3.38Å; Q43-F123 HydrophobicContact CB-CD1 4.31Å; Q43-F123 HydrophobicContact CB-CE1 4.25Å; Q43-F123 HydrophobicContact CB-CE2 4.49Å; Q43-F123 HydrophobicContact CB-CG 4.47Å; Q43-F123 HydrophobicContact CB-CZ 4.34Å; Q43-F123 HydrophobicContact CG-CB 4.21Å; Q43-F123 HydrophobicContact CG-CD1 3.97Å; Q43-F123 HydrophobicContact CG-CD2 4.26Å; Q43-F123 HydrophobicContact CG-CE1 4.42Å; Q43-F123 HydrophobicContact CG-CG 3.89Å; Q43-T125 VanDerWaalsContact CG-O 3.32Å; Q43-T125 WeakPolarHBondContact CG-O 3.35Å; Q43-T125 PolarHBondContact NE2-O 2.8Å; Q43-I126 HydrophobicContact CG-CG2 4.46Å; Q43-Y127 HydrophobicContact CB-CD2 4.48Å; Q43-Y127 HydrophobicContact CG-CD2 4.04Å; Q43-Y127 HydrophobicContact CG-CE2 4.08Å; Q43-Y127 PolarHBondContact O-N 2.95Å
44V98.5Very high97.5Very high3 Ų344.8 Ų44.82%0.01825%0.25CC..EExtended strand (participates in β ladder)trans-96.6123.4174-175.20000109.4V33 V34 L39 N40 P65 V66 Y127V33-V44 HydrophobicContact CB-CG1 4.35Å; V33-V44 HydrophobicContact CG1-CG1 4Å; V33-V44 HydrophobicContact CG1-CG2 4.44Å; V34-V44 HydrophobicContact CG2-CB 4.06Å; V34-V44 HydrophobicContact CG2-CG1 4.45Å; V34-V44 HydrophobicContact CG2-CG2 3.79Å; L39-V44 HydrophobicContact CB-CG2 3.75Å; L39-V44 HydrophobicContact CD1-CG2 3.9Å; N40-V44 PolarHBondContact O-N 2.94Å; V44-P65 CarbonylContact O-C 3.45Å; V44-P65 WeakPolarHBondContact O-CA 3.44Å; V44-V66 HydrophobicContact CB-CB 4.42Å; V44-V66 HydrophobicContact CB-CG2 4.11Å; V44-V66 HydrophobicContact CG1-CG2 3.74Å; V44-V66 WeakPolarHBondContact O-CB 3.49Å; V44-V66 WeakPolarHBondContact O-CG2 3.17Å; V44-V66 PolarHBondContact O-N 2.67Å; V44-Y127 HydrophobicContact CG2-CD2 4.41Å
45Y98.6Very high97.5Very high6 Ų646.5 Ų46.52%0.02426%0.258CS..EExtended strand (participates in β ladder)trans-115.4123.5-173.3-77.4-111.5000111.5D42 Q43 V63 T64 P65 D117 A120 I126 Y127D42-Y45 WeakPolarHBondContact O-CE2 3.41Å; Q43-Y45 WeakPolarHBondContact O-CD2 3.38Å; Y45-V63 HydrophobicContact CD1-CG1 4.03Å; Y45-V63 HydrophobicContact CG-CG1 4.3Å; Y45-T64 CarbonylContact C-O 3.41Å; Y45-T64 WeakPolarHBondContact CA-O 3.33Å; Y45-T64 VanDerWaalsContact CD1-C 3.46Å; Y45-P65 HydrophobicContact CE1-CB 4.33Å; Y45-P65 HydrophobicContact CE1-CG 4.48Å; Y45-P65 HydrophobicContact CE2-CB 4.5Å; Y45-D117 HydrophobicContact CE1-CB 4.11Å; Y45-A120 HydrophobicContact CE1-CB 3.78Å; Y45-A120 HydrophobicContact CE2-CB 4.32Å; Y45-A120 WeakPolarHBondContact OH-CA 3.22Å; Y45-A120 PolarHBondContact OH-N 2.89Å; Y45-I126 HydrophobicContact CD2-CB 3.98Å; Y45-I126 HydrophobicContact CD2-CD1 4.28Å; Y45-I126 HydrophobicContact CD2-CG2 4.09Å; Y45-I126 HydrophobicContact CE2-CB 4.18Å; Y45-I126 HydrophobicContact CE2-CG2 3.76Å; Y45-I126 HydrophobicContact CG-CD1 4.39Å; Y45-Y127 PolarHBondContact N-O 2.77Å
46K98Very high97.5Very high65 Ų6542.6 Ų42.628%0.28324%0.243SC..EExtended strand (participates in β ladder)trans-85.1142.4173.159.2-167.7168.8-150.10110.7L48 V63 T64 P65 V66 G68K46-L48 HydrophobicContact CD-CD1 4.48Å; K46-L48 HydrophobicContact CG-CD1 4.43Å; K46-L48 HydrophobicContact CG-CG 4.36Å; K46-V63 WeakPolarHBondContact O-CA 3.44Å; K46-T64 HydrophobicContact CD-CG2 4.45Å; K46-T64 HydrophobicContact CG-CG2 3.79Å; K46-T64 WeakPolarHBondContact CG-O 3.14Å; K46-T64 PolarHBondContact N-O 3Å; K46-T64 PolarHBondContact O-N 2.82Å; K46-P65 WeakPolarHBondContact CE-O 3.5Å; K46-V66 HydrophobicContact CB-CG2 4.21Å; K46-V66 HydrophobicContact CG-CG2 4.49Å; K46-V66 PolarHBondContact NZ-O 2.87Å; K46-V66 VanDerWaalsContact NZ-O 3.09Å; K46-G68 PolarHBondContact NZ-O 3.25Å
47T98.6Very high97.4Very high12 Ų1245.8 Ų45.87%0.07426%0.257CS..EExtended strand (participates in β ladder)trans-102117.9176.3-60.90000110V61 I103 P105T47-V61 HydrophobicContact CG2-CG1 3.54Å; T47-I103 WeakPolarHBondContact CB-O 3.42Å; T47-I103 HydrophobicContact CG2-CG2 3.82Å; T47-P105 HydrophobicContact CG2-CB 4.01Å; T47-P105 WeakPolarHBondContact OG1-CD 3.48Å
48L98.4Very high97.5Very high45 Ų4549 Ų4924%0.23627%0.27CS..EExtended strand (participates in β ladder)trans-118.2147.8-178.1-61178.6000109.8K46 V61 A62 T64 L70 M86K46-L48 HydrophobicContact CD-CD1 4.48Å; K46-L48 HydrophobicContact CG-CD1 4.43Å; K46-L48 HydrophobicContact CG-CG 4.36Å; L48-V61 WeakPolarHBondContact O-CA 3.17Å; L48-A62 PolarHBondContact N-O 3.42Å; L48-A62 PolarHBondContact O-N 3.32Å; L48-T64 HydrophobicContact CD1-CG2 4.01Å; L48-L70 HydrophobicContact CD1-CB 4.18Å; L48-L70 HydrophobicContact CD1-CD2 4.12Å; L48-M86 HydrophobicContact CB-CE 4.15Å; L48-M86 HydrophobicContact CD1-CE 4.22Å; L48-M86 HydrophobicContact CD2-CE 4.28Å; L48-M86 HydrophobicContact CG-CE 4.45Å
49L98.6Very high97.6Very high6 Ų646.2 Ų46.23%0.03124%0.239CC..EExtended strand (participates in β ladder)trans-107.2138.2173-78.784.9000109.6L59 A60 V61 A87 A92 T96 I103 L112L49-L59 HydrophobicContact CD2-CB 4.42Å; L49-L59 HydrophobicContact CD2-CD1 3.89Å; L49-A60 WeakPolarHBondContact CA-O 3.42Å; L49-V61 HydrophobicContact CG-CG2 4.33Å; L49-A87 HydrophobicContact CB-CB 3.77Å; L49-A87 VanDerWaalsContact O-CB 3.3Å; L49-A87 WeakPolarHBondContact O-CB 3.36Å; L49-A87 PolarHBondContact O-N 3.09Å; L49-A92 HydrophobicContact CB-CB 4.06Å; L49-A92 HydrophobicContact CD1-CB 4.18Å; L49-A92 HydrophobicContact CD2-CB 4.29Å; L49-A92 HydrophobicContact CG-CB 4.39Å; L49-T96 HydrophobicContact CD1-CG2 3.6Å; L49-T96 HydrophobicContact CD2-CG2 3.65Å; L49-T96 HydrophobicContact CG-CG2 4.26Å; L49-I103 HydrophobicContact CD1-CD1 4.28Å; L49-I103 HydrophobicContact CD1-CG2 3.89Å; L49-L112 HydrophobicContact CD2-CD1 3.68Å
50V98.8Very high97.7Very high0 Ų045 Ų450%023%0.232CC..EExtended strand (participates in β ladder)trans-123.2144.4175.2-60.80000110.2L59 A60 L70 L72 V75 L79 V84 E85 M86V50-L59 CarbonylContact O-C 3.51Å; V50-L59 VanDerWaalsContact O-CA 3.28Å; V50-L59 WeakPolarHBondContact O-CA 3.14Å; V50-A60 HydrophobicContact CG2-CB 3.99Å; V50-A60 PolarHBondContact N-O 2.66Å; V50-A60 PolarHBondContact O-N 3.47Å; V50-L70 HydrophobicContact CG1-CD2 4Å; V50-L72 HydrophobicContact CG1-CD2 4.01Å; V50-V75 HydrophobicContact CG2-CG1 3.98Å; V50-L79 HydrophobicContact CG2-CD1 4.31Å; V50-V84 HydrophobicContact CB-CB 4.09Å; V50-V84 HydrophobicContact CB-CG2 4.33Å; V50-V84 HydrophobicContact CG2-CB 4.11Å; V50-V84 HydrophobicContact CG2-CG1 4.21Å; V50-V84 HydrophobicContact CG2-CG2 4.37Å; V50-E85 CarbonylContact C-O 3.22Å; V50-E85 WeakPolarHBondContact CA-O 3.21Å; V50-E85 VanDerWaalsContact CB-O 3.29Å; V50-E85 WeakPolarHBondContact CB-O 3.31Å; V50-M86 HydrophobicContact CG1-SD 4.17Å
51A98.6Very high97.8Very high0 Ų041.9 Ų41.90%022%0.216CC..EExtended strand (participates in β ladder)trans-88.2126.1171.300000110M56 L59 V84 E85A51-M56 HydrophobicContact CB-CE 4.01Å; A51-M56 HydrophobicContact CB-SD 3.82Å; A51-L59 HydrophobicContact CB-CD2 4.09Å; A51-V84 VanDerWaalsContact O-CA 3.3Å; A51-V84 WeakPolarHBondContact O-CA 3.41Å; A51-E85 HydrophobicContact CB-CG 4.03Å; A51-E85 PolarHBondContact N-O 2.68Å; A51-E85 PolarHBondContact O-N 2.86Å; A51-E85 VanDerWaalsContact O-N 3.16Å
52V98.6Very high97.9Very high30 Ų3039.7 Ų39.718%0.18220%0.202CC..EExtended strand (participates in β ladder)trans-81.9125.8-177.7-176.70000109.4G54 D55 H58 A60 L79 A81V52-G54 PolarHBondContact O-N 3.03Å; V52-G54 VanDerWaalsContact O-N 3.1Å; V52-D55 PolarHBondContact O-N 2.92Å; V52-H58 HydrophobicContact CB-CB 4.39Å; V52-H58 WeakPolarHBondContact CB-O 3.33Å; V52-H58 WeakPolarHBondContact CG2-O 3.16Å; V52-H58 PolarHBondContact N-O 3.35Å; V52-A60 HydrophobicContact CG2-CB 3.99Å; V52-L79 HydrophobicContact CG2-CD1 4.24Å; V52-A81 HydrophobicContact CG1-CB 3.61Å
53N97.2Very high98Very high83 Ų8335.8 Ų35.844%0.44418%0.181SC..THydrogen-bonded Turntrans55.122.8-175-57.4-45.3000114.4D55 K82 K83N53-D55 VanDerWaalsContact C-N 3.33Å; N53-K82 PolarHBondContact OD1-N 2.83Å; N53-K82 VanDerWaalsContact OD1-N 3.09Å; N53-K83 WeakPolarHBondContact CA-O 3.38Å; N53-K83 PolarHBondContact N-O 3.37Å; N53-K83 PolarHBondContact OD1-N 3.47Å
54G94.5Very high98Very high29 Ų2934 Ų3430%0.29917%0.172SC..THydrogen-bonded Turntrans78.311.4-177.300000114.8V52V52-G54 PolarHBondContact O-N 3.03Å; V52-G54 VanDerWaalsContact O-N 3.1Å
55D97.2Very high97.9Very high60 Ų6034.3 Ų34.332%0.32118%0.175SC..EExtended strand (participates in β ladder)trans-93.7109.7176-172.5-12.1000111.2V52 N53 K57 H58V52-D55 PolarHBondContact O-N 2.92Å; N53-D55 VanDerWaalsContact C-N 3.33Å; D55-K57 PolarHBondContact O-N 3.19Å; D55-K57 VanDerWaalsContact OD1-CB 3.3Å; D55-K57 WeakPolarHBondContact OD1-CB 3.39Å; D55-K57 PolarHBondContact OD1-N 3.15Å; D55-H58 HydrophobicContact CB-CB 4.26Å; D55-H58 VanDerWaalsContact CG-ND1 3.32Å; D55-H58 CarbonylContact O-C 3.53Å; D55-H58 PolarHBondContact O-N 3.02Å; D55-H58 IonicContact OD2-CE1 3.34Å; D55-H58 PolarHBondContact OD2-CE1 3.44Å; D55-H58 IonicContact OD2-CG 3.95Å; D55-H58 IonicContact OD2-ND1 2.68Å; D55-H58 PolarHBondContact OD2-ND1 2.9Å
56M96.7Very high97.8Very high65 Ų6534.4 Ų34.432%0.3218%0.176SC..EExtended strand (participates in β ladder)trans-65.1-7.9178.3-69.8-66167.200114.3A51 A87 D88 V91A51-M56 HydrophobicContact CB-CE 4.01Å; A51-M56 HydrophobicContact CB-SD 3.82Å; M56-A87 HydrophobicContact SD-CB 4.47Å; M56-D88 HydrophobicContact SD-CB 4.37Å; M56-V91 HydrophobicContact CB-CG1 4.48Å
57K95.6Very high97.7Very high182 Ų18234 Ų3479%0.79118%0.184SC*.EExtended strand (participates in β ladder)trans-88.3-22.1170.5-61.2177.6-179.6174.40112.5D55D55-K57 PolarHBondContact O-N 3.19Å; D55-K57 VanDerWaalsContact OD1-CB 3.3Å; D55-K57 WeakPolarHBondContact OD1-CB 3.39Å; D55-K57 PolarHBondContact OD1-N 3.15Å
58H97.7Very high97.4Very high117 Ų11734.3 Ų34.354%0.54219%0.19SC..EExtended strand (participates in β ladder)trans-108.185.9-179.7-67.1102.6000109.7V52 D55V52-H58 HydrophobicContact CB-CB 4.39Å; V52-H58 WeakPolarHBondContact CB-O 3.33Å; V52-H58 WeakPolarHBondContact CG2-O 3.16Å; V52-H58 PolarHBondContact N-O 3.35Å; D55-H58 HydrophobicContact CB-CB 4.26Å; D55-H58 VanDerWaalsContact CG-ND1 3.32Å; D55-H58 CarbonylContact O-C 3.53Å; D55-H58 PolarHBondContact O-N 3.02Å; D55-H58 IonicContact OD2-CE1 3.34Å; D55-H58 PolarHBondContact OD2-CE1 3.44Å; D55-H58 IonicContact OD2-CG 3.95Å; D55-H58 IonicContact OD2-ND1 2.68Å; D55-H58 PolarHBondContact OD2-ND1 2.9Å
59L98.6Very high97.3Very high10 Ų1037.9 Ų37.95%0.05221%0.206CC..EExtended strand (participates in β ladder)trans-96.6152.1-178.3-55179000111.6L49 V50 A51 A87 V91 L112L49-L59 HydrophobicContact CD2-CB 4.42Å; L49-L59 HydrophobicContact CD2-CD1 3.89Å; V50-L59 CarbonylContact O-C 3.51Å; V50-L59 VanDerWaalsContact O-CA 3.28Å; V50-L59 WeakPolarHBondContact O-CA 3.14Å; A51-L59 HydrophobicContact CB-CD2 4.09Å; L59-A87 HydrophobicContact CD2-CB 3.96Å; L59-V91 HydrophobicContact CD1-CG1 3.83Å; L59-V91 HydrophobicContact CD2-CG1 4.39Å; L59-L112 HydrophobicContact CB-CD1 4.11Å; L59-L112 HydrophobicContact CB-CD2 4.27Å
60A98.8Very high97.3Very high0 Ų038.5 Ų38.50%021%0.209CC..EExtended strand (participates in β ladder)trans-129.7159.6165.900000109.9L49 V50 V52 L79 P113L49-A60 WeakPolarHBondContact CA-O 3.42Å; V50-A60 HydrophobicContact CG2-CB 3.99Å; V50-A60 PolarHBondContact N-O 2.66Å; V50-A60 PolarHBondContact O-N 3.47Å; V52-A60 HydrophobicContact CG2-CB 3.99Å; A60-L79 HydrophobicContact CB-CD1 3.55Å; A60-L79 HydrophobicContact CB-CD2 3.87Å; A60-L79 HydrophobicContact CB-CG 4.39Å; A60-P113 CarbonylContact C-O 3.54Å; A60-P113 WeakPolarHBondContact CA-O 3.44Å; A60-P113 HydrophobicContact CB-CB 4.3Å; A60-P113 WeakPolarHBondContact CB-O 3.46Å
61V98.9Very high97.2Very high1 Ų140 Ų401%0.00622%0.217CC..EExtended strand (participates in β ladder)trans-104.9133.1178.5176.80000109.3T47 L48 L49 V63 L112 P113 T114 I115T47-V61 HydrophobicContact CG2-CG1 3.54Å; L48-V61 WeakPolarHBondContact O-CA 3.17Å; L49-V61 HydrophobicContact CG-CG2 4.33Å; V61-V63 HydrophobicContact CG1-CG2 3.97Å; V61-L112 HydrophobicContact CG2-CB 3.84Å; V61-L112 HydrophobicContact CG2-CD1 3.81Å; V61-L112 HydrophobicContact CG2-CG 4.43Å; V61-P113 PolarHBondContact N-O 2.94Å; V61-T114 HydrophobicContact CB-CG2 4.04Å; V61-T114 HydrophobicContact CG1-CG2 3.95Å; V61-T114 WeakPolarHBondContact O-CA 3.43Å; V61-I115 PolarHBondContact O-N 2.59Å
62A98.9Very high97.2Very high0 Ų042.7 Ų42.70%023%0.231CC..EExtended strand (participates in β ladder)trans-115.1122169.500000109.2L48 L70 V75 I115 I155L48-A62 PolarHBondContact N-O 3.42Å; L48-A62 PolarHBondContact O-N 3.32Å; A62-L70 HydrophobicContact CB-CD1 3.66Å; A62-L70 HydrophobicContact CB-CD2 3.94Å; A62-L70 HydrophobicContact CB-CG 4.48Å; A62-V75 HydrophobicContact CB-CG2 4.42Å; A62-I115 WeakPolarHBondContact CA-O 3.43Å; A62-I155 HydrophobicContact CB-CD1 4.08Å
63V98.8Very high97.2Very high0 Ų049.7 Ų49.70%026%0.259CS..EExtended strand (participates in β ladder)trans-106.9106.3176.1-175.80000107.3Y45 K46 V61 P105 T114 I115 I116 D117 V128Y45-V63 HydrophobicContact CD1-CG1 4.03Å; Y45-V63 HydrophobicContact CG-CG1 4.3Å; K46-V63 WeakPolarHBondContact O-CA 3.44Å; V61-V63 HydrophobicContact CG1-CG2 3.97Å; V63-P105 HydrophobicContact CG2-CB 3.77Å; V63-P105 HydrophobicContact CG2-CG 4.38Å; V63-T114 HydrophobicContact CG2-CG2 4.06Å; V63-I115 PolarHBondContact N-O 3.37Å; V63-I116 HydrophobicContact CB-CB 4.37Å; V63-I116 HydrophobicContact CB-CG1 4.03Å; V63-I116 HydrophobicContact CB-CG2 4.3Å; V63-I116 HydrophobicContact CG1-CG2 4.33Å; V63-I116 HydrophobicContact CG2-CG1 4.23Å; V63-D117 PolarHBondContact O-N 3.29Å; V63-V128 HydrophobicContact CG1-CG1 4.23Å
64T98.4Very high97.3Very high0 Ų048.5 Ų48.50%025%0.25CC..EExtended strand (participates in β ladder)trans-132.2149.2-168-172.80000110.1Y45 K46 L48 L70Y45-T64 CarbonylContact C-O 3.41Å; Y45-T64 WeakPolarHBondContact CA-O 3.33Å; Y45-T64 VanDerWaalsContact CD1-C 3.46Å; K46-T64 HydrophobicContact CD-CG2 4.45Å; K46-T64 HydrophobicContact CG-CG2 3.79Å; K46-T64 WeakPolarHBondContact CG-O 3.14Å; K46-T64 PolarHBondContact N-O 3Å; K46-T64 PolarHBondContact O-N 2.82Å; L48-T64 HydrophobicContact CD1-CG2 4.01Å; T64-L70 HydrophobicContact CG2-CB 4.41Å; T64-L70 HydrophobicContact CG2-CD1 3.91Å
65P97.6Very high97.5Very high10 Ų1047.1 Ų47.17%0.06524%0.236CC..EExtended strand (participates in β ladder)trans-60.5148.7-178.924.1-35.1000111.9V44 Y45 K46 A67 G68 D117V44-P65 CarbonylContact O-C 3.45Å; V44-P65 WeakPolarHBondContact O-CA 3.44Å; Y45-P65 HydrophobicContact CE1-CB 4.33Å; Y45-P65 HydrophobicContact CE1-CG 4.48Å; Y45-P65 HydrophobicContact CE2-CB 4.5Å; K46-P65 WeakPolarHBondContact CE-O 3.5Å; P65-A67 VanDerWaalsContact C-N 3.31Å; P65-G68 PolarHBondContact O-N 2.84Å; P65-D117 VanDerWaalsContact CD-OD2 3.22Å; P65-D117 WeakPolarHBondContact CD-OD2 3.16Å
66V96.3Very high97.6Very high8 Ų844.6 Ų44.65%0.04822%0.223CC..THydrogen-bonded Turntrans-64.6-40.3176.2166.50000110.3D31 V34 V44 K46 G68D31-V66 WeakPolarHBondContact OD1-CG1 3.3Å; V34-V66 HydrophobicContact CG2-CG1 4.38Å; V44-V66 HydrophobicContact CB-CB 4.42Å; V44-V66 HydrophobicContact CB-CG2 4.11Å; V44-V66 HydrophobicContact CG1-CG2 3.74Å; V44-V66 WeakPolarHBondContact O-CB 3.49Å; V44-V66 WeakPolarHBondContact O-CG2 3.17Å; V44-V66 PolarHBondContact O-N 2.67Å; K46-V66 HydrophobicContact CB-CG2 4.21Å; K46-V66 HydrophobicContact CG-CG2 4.49Å; K46-V66 PolarHBondContact NZ-O 2.87Å; K46-V66 VanDerWaalsContact NZ-O 3.09Å; V66-G68 PolarHBondContact O-N 3.07Å
67A95.1Very high97.6Very high55 Ų5550 Ų5046%0.45525%0.245SC..THydrogen-bonded Turntrans-53.7-24.7179.600000114.9P41 D42 P65P41-A67 HydrophobicContact CB-CB 4.01Å; P41-A67 HydrophobicContact CG-CB 4.42Å; P41-A67 PolarHBondContact O-N 2.82Å; D42-A67 WeakPolarHBondContact OD1-CB 3.49Å; P65-A67 VanDerWaalsContact C-N 3.31Å
68G93Very high97.8Very high19 Ų1942.7 Ų42.720%0.19622%0.218CC..SBendtrans-117.8-179.7-174.200000114.7K46 P65 V66K46-G68 PolarHBondContact NZ-O 3.25Å; P65-G68 PolarHBondContact O-N 2.84Å; V66-G68 PolarHBondContact O-N 3.07Å
69Q95.6Very high97.8Very high121 Ų12139.2 Ų39.257%0.56520%0.203SC*.EExtended strand (participates in β ladder)trans-107.6145.9170.8-67.5-174.4-15.400110.8A156 R157Q69-A156 CarbonylContact O-C 3.53Å; Q69-A156 WeakPolarHBondContact O-CA 3.43Å; Q69-R157 HydrophobicContact CB-CB 4.49Å; Q69-R157 HydrophobicContact CB-CG 4.48Å; Q69-R157 PolarHBondContact O-N 3.11Å; Q69-R157 VanDerWaalsContact OE1-NH1 3.08Å
70L97.8Very high97.8Very high19 Ų1942.1 Ų42.110%0.09924%0.236CC..EExtended strand (participates in β ladder)trans-67.5134174.1-168.971.8000110.5L48 V50 A62 T64 L72 V75 M86 I155L48-L70 HydrophobicContact CD1-CB 4.18Å; L48-L70 HydrophobicContact CD1-CD2 4.12Å; V50-L70 HydrophobicContact CG1-CD2 4Å; A62-L70 HydrophobicContact CB-CD1 3.66Å; A62-L70 HydrophobicContact CB-CD2 3.94Å; A62-L70 HydrophobicContact CB-CG 4.48Å; T64-L70 HydrophobicContact CG2-CB 4.41Å; T64-L70 HydrophobicContact CG2-CD1 3.91Å; L70-L72 HydrophobicContact CD2-CD2 3.9Å; L70-V75 HydrophobicContact CD1-CG2 3.62Å; L70-V75 HydrophobicContact CD2-CG2 4.13Å; L70-V75 HydrophobicContact CG-CG2 3.84Å; L70-M86 HydrophobicContact CD2-SD 4.12Å; L70-I155 HydrophobicContact CD1-CB 4.36Å; L70-I155 HydrophobicContact CD1-CD1 4.04Å; L70-I155 HydrophobicContact CD1-CG1 4.35Å; L70-I155 WeakPolarHBondContact CD1-O 3.42Å
71D98.3Very high97.7Very high31 Ų3143.1 Ų43.117%0.16624%0.244CC..  trans-97.6101.5170.4-172.6-30.6000110.3K73 K74 V75 I155 R157D71-K73 PolarHBondContact O-N 3.04Å; D71-K73 WeakPolarHBondContact OD1-CA 3.13Å; D71-K73 WeakPolarHBondContact OD1-CB 3.08Å; D71-K73 PolarHBondContact OD1-N 3.17Å; D71-K74 HydrophobicContact CB-CB 3.98Å; D71-K74 HydrophobicContact CB-CD 3.89Å; D71-K74 HydrophobicContact CB-CG 3.92Å; D71-K74 PolarHBondContact O-N 3.25Å; D71-K74 VanDerWaalsContact O-N 3.13Å; D71-K74 PolarHBondContact OD1-N 2.73Å; D71-V75 WeakPolarHBondContact O-CG2 3.41Å; D71-V75 PolarHBondContact O-N 3.49Å; D71-I155 PolarHBondContact N-O 3.06Å; D71-R157 HydrophobicContact CB-CG 3.93Å
72L98.5Very high97.7Very high57 Ų5752.7 Ų52.730%0.29829%0.286SS..Hα-helixtrans-59.8-30.6-179.5-61.8178000113.3V50 L70 A76 V84 M86V50-L72 HydrophobicContact CG1-CD2 4.01Å; L70-L72 HydrophobicContact CD2-CD2 3.9Å; L72-A76 WeakPolarHBondContact O-CB 3.47Å; L72-A76 PolarHBondContact O-N 2.85Å; L72-V84 HydrophobicContact CB-CG2 4Å; L72-V84 HydrophobicContact CD2-CG2 4.02Å; L72-V84 WeakPolarHBondContact O-CG2 3.32Å; L72-M86 HydrophobicContact CD2-CG 4.46Å; L72-M86 HydrophobicContact CD2-SD 3.96Å
73K98.3Very high97.7Very high177 Ų17758.1 Ų58.177%0.7731%0.309SS*.Hα-helixtrans-70-42.4177.3-67.1179.2179.2175.40110.3D71 A76 K77D71-K73 PolarHBondContact O-N 3.04Å; D71-K73 WeakPolarHBondContact OD1-CA 3.13Å; D71-K73 WeakPolarHBondContact OD1-CB 3.08Å; D71-K73 PolarHBondContact OD1-N 3.17Å; K73-A76 PolarHBondContact O-N 3.05Å; K73-K77 PolarHBondContact O-N 3.5Å
74K98.5Very high97.7Very high57 Ų5758.8 Ų58.825%0.24831%0.313CS..Hα-helixtrans-65.4-41.8176-67.4-174.8-171.9-177.70112D71 A76 K77 A78 D154 A156D71-K74 HydrophobicContact CB-CB 3.98Å; D71-K74 HydrophobicContact CB-CD 3.89Å; D71-K74 HydrophobicContact CB-CG 3.92Å; D71-K74 PolarHBondContact O-N 3.25Å; D71-K74 VanDerWaalsContact O-N 3.13Å; D71-K74 PolarHBondContact OD1-N 2.73Å; K74-A76 PolarHBondContact O-N 3.46Å; K74-K77 WeakPolarHBondContact O-CB 3.38Å; K74-K77 PolarHBondContact O-N 3.38Å; K74-A78 WeakPolarHBondContact O-CB 3.2Å; K74-A78 PolarHBondContact O-N 3.16Å; K74-D154 WeakPolarHBondContact CB-O 3.28Å; K74-D154 WeakPolarHBondContact CD-OD1 3.46Å; K74-D154 WeakPolarHBondContact CE-OD2 3.34Å; K74-D154 IonicContact NZ-OD1 3.89Å; K74-D154 PolarHBondContact NZ-OD1 2.97Å; K74-D154 IonicContact NZ-OD2 3.67Å; K74-D154 PolarHBondContact NZ-OD2 2.65Å; K74-A156 PolarHBondContact NZ-O 2.98Å
75V98.7Very high97.7Very high1 Ų162.1 Ų62.11%0.00633%0.328CS..Hα-helixtrans-59.9-47173.9176.90000111.3V50 A62 L70 D71 K77 A78 L79 V84 I155V50-V75 HydrophobicContact CG2-CG1 3.98Å; A62-V75 HydrophobicContact CB-CG2 4.42Å; L70-V75 HydrophobicContact CD1-CG2 3.62Å; L70-V75 HydrophobicContact CD2-CG2 4.13Å; L70-V75 HydrophobicContact CG-CG2 3.84Å; D71-V75 WeakPolarHBondContact O-CG2 3.41Å; D71-V75 PolarHBondContact O-N 3.49Å; V75-K77 VanDerWaalsContact C-N 3.32Å; V75-K77 PolarHBondContact O-N 3.36Å; V75-A78 PolarHBondContact O-N 3.2Å; V75-L79 HydrophobicContact CG1-CD1 3.72Å; V75-L79 HydrophobicContact CG1-CG 4.42Å; V75-L79 WeakPolarHBondContact O-CB 3.42Å; V75-L79 WeakPolarHBondContact O-CG 3.49Å; V75-L79 PolarHBondContact O-N 3.05Å; V75-V84 HydrophobicContact CB-CG2 3.99Å; V75-V84 HydrophobicContact CG1-CG1 4.47Å; V75-V84 HydrophobicContact CG1-CG2 3.92Å; V75-I155 HydrophobicContact CG2-CB 3.73Å; V75-I155 HydrophobicContact CG2-CG2 3.9Å
76A98.6Very high97.7Very high6 Ų665.9 Ų65.95%0.0535%0.346CS..Hα-helixtrans-57.8-45.7176.700000111.7L72 K73 K74 A78 L79 G80 A81 V84L72-A76 WeakPolarHBondContact O-CB 3.47Å; L72-A76 PolarHBondContact O-N 2.85Å; K73-A76 PolarHBondContact O-N 3.05Å; K74-A76 PolarHBondContact O-N 3.46Å; A76-A78 PolarHBondContact O-N 3.1Å; A76-L79 PolarHBondContact O-N 3.41Å; A76-G80 PolarHBondContact O-N 2.93Å; A76-G80 VanDerWaalsContact O-N 3.08Å; A76-A81 PolarHBondContact O-N 3.06Å; A76-V84 HydrophobicContact CB-CG1 4.07Å; A76-V84 HydrophobicContact CB-CG2 4.2Å
77K98.5Very high97.8Very high179 Ų17966 Ų6678%0.77835%0.348SS*.Hα-helixtrans-59.6-46.2175.9-176.6-179.5177.3-176.70111.9K73 K74 V75 L79 G80K73-K77 PolarHBondContact O-N 3.5Å; K74-K77 WeakPolarHBondContact O-CB 3.38Å; K74-K77 PolarHBondContact O-N 3.38Å; V75-K77 VanDerWaalsContact C-N 3.32Å; V75-K77 PolarHBondContact O-N 3.36Å; K77-L79 VanDerWaalsContact C-N 3.27Å; K77-L79 PolarHBondContact O-N 3.25Å; K77-G80 PolarHBondContact O-N 2.8Å; K77-G80 VanDerWaalsContact O-N 3.09Å
78A98.4Very high97.9Very high28 Ų2866.3 Ų66.323%0.23134%0.342CS..Hα-helixtrans-64.2-31.8179.400000113K74 V75 A76 I115 A153 I155K74-A78 WeakPolarHBondContact O-CB 3.2Å; K74-A78 PolarHBondContact O-N 3.16Å; V75-A78 PolarHBondContact O-N 3.2Å; A76-A78 PolarHBondContact O-N 3.1Å; A78-I115 HydrophobicContact CB-CD1 4.27Å; A78-I115 HydrophobicContact CB-CG1 4.3Å; A78-I115 HydrophobicContact CB-CG2 4.21Å; A78-A153 HydrophobicContact CB-CB 3.69Å; A78-I155 HydrophobicContact CB-CG2 4.26Å
79L98.1Very high98.2Very high44 Ų4469.1 Ų69.123%0.2336%0.357CS..THydrogen-bonded Turntrans-83.7-6.5175.2-68.7169.2000113.7V50 V52 A60 V75 A76 K77 A81 V84 P113 I115V50-L79 HydrophobicContact CG2-CD1 4.31Å; V52-L79 HydrophobicContact CG2-CD1 4.24Å; A60-L79 HydrophobicContact CB-CD1 3.55Å; A60-L79 HydrophobicContact CB-CD2 3.87Å; A60-L79 HydrophobicContact CB-CG 4.39Å; V75-L79 HydrophobicContact CG1-CD1 3.72Å; V75-L79 HydrophobicContact CG1-CG 4.42Å; V75-L79 WeakPolarHBondContact O-CB 3.42Å; V75-L79 WeakPolarHBondContact O-CG 3.49Å; V75-L79 PolarHBondContact O-N 3.05Å; A76-L79 PolarHBondContact O-N 3.41Å; K77-L79 VanDerWaalsContact C-N 3.27Å; K77-L79 PolarHBondContact O-N 3.25Å; L79-A81 HydrophobicContact CB-CB 4.34Å; L79-A81 PolarHBondContact O-N 3.32Å; L79-V84 HydrophobicContact CD1-CG1 3.96Å; L79-P113 HydrophobicContact CD2-CB 4.12Å; L79-I115 HydrophobicContact CD2-CD1 4.03Å; L79-I115 HydrophobicContact CD2-CG1 3.8Å; L79-I115 HydrophobicContact CG-CG1 4.12Å
80G97.9Very high98.3Very high72 Ų7270 Ų7074%0.74236%0.363SS*.THydrogen-bonded Turntrans66.325.2-172.400000113.5A76 K77A76-G80 PolarHBondContact O-N 2.93Å; A76-G80 VanDerWaalsContact O-N 3.08Å; K77-G80 PolarHBondContact O-N 2.8Å; K77-G80 VanDerWaalsContact O-N 3.09Å
81A98.2Very high98.3Very high20 Ų2071.1 Ų71.117%0.16537%0.371CS..  trans-99.1158.3-178.800000111.9V52 A76 L79 V84V52-A81 HydrophobicContact CG1-CB 3.61Å; A76-A81 PolarHBondContact O-N 3.06Å; L79-A81 HydrophobicContact CB-CB 4.34Å; L79-A81 PolarHBondContact O-N 3.32Å; A81-V84 HydrophobicContact CB-CG1 4.49Å
82K98.1Very high98.3Very high203 Ų20370 Ų7088%0.88337%0.365SS*.SBendtrans-70.7-37.9176.5-66-175.6178.8-179.20111.7N53N53-K82 PolarHBondContact OD1-N 2.83Å; N53-K82 VanDerWaalsContact OD1-N 3.09Å
83K98.4Very high98.3Very high114 Ų11470 Ų7050%0.49636%0.364SS..  trans-157.416217763.8173.1-175.1159.80110.3N53N53-K83 WeakPolarHBondContact CA-O 3.38Å; N53-K83 PolarHBondContact N-O 3.37Å; N53-K83 PolarHBondContact OD1-N 3.47Å
84V98.7Very high98.2Very high13 Ų1371.9 Ų71.98%0.07937%0.366CS..EExtended strand (participates in β ladder)trans-134.4158163-58.80000109.6V50 A51 L72 V75 A76 L79 A81V50-V84 HydrophobicContact CB-CB 4.09Å; V50-V84 HydrophobicContact CB-CG2 4.33Å; V50-V84 HydrophobicContact CG2-CB 4.11Å; V50-V84 HydrophobicContact CG2-CG1 4.21Å; V50-V84 HydrophobicContact CG2-CG2 4.37Å; A51-V84 VanDerWaalsContact O-CA 3.3Å; A51-V84 WeakPolarHBondContact O-CA 3.41Å; L72-V84 HydrophobicContact CB-CG2 4Å; L72-V84 HydrophobicContact CD2-CG2 4.02Å; L72-V84 WeakPolarHBondContact O-CG2 3.32Å; V75-V84 HydrophobicContact CB-CG2 3.99Å; V75-V84 HydrophobicContact CG1-CG1 4.47Å; V75-V84 HydrophobicContact CG1-CG2 3.92Å; A76-V84 HydrophobicContact CB-CG1 4.07Å; A76-V84 HydrophobicContact CB-CG2 4.2Å; L79-V84 HydrophobicContact CD1-CG1 3.96Å; A81-V84 HydrophobicContact CB-CG1 4.49Å
85E98.5Very high98.2Very high70 Ų7069.8 Ų69.833%0.32736%0.359SS..EExtended strand (participates in β ladder)trans-134.2159.7171.561.8-167.7-152.300109.6V50 A51 A87V50-E85 CarbonylContact C-O 3.22Å; V50-E85 WeakPolarHBondContact CA-O 3.21Å; V50-E85 VanDerWaalsContact CB-O 3.29Å; V50-E85 WeakPolarHBondContact CB-O 3.31Å; A51-E85 HydrophobicContact CB-CG 4.03Å; A51-E85 PolarHBondContact N-O 2.68Å; A51-E85 PolarHBondContact O-N 2.86Å; A51-E85 VanDerWaalsContact O-N 3.16Å; E85-A87 PolarHBondContact O-N 2.97Å
86M98.5Very high98.2Very high89 Ų8969.8 Ų69.844%0.43836%0.359SS..EExtended strand (participates in β ladder)trans-59.8132.8175.4-67.5-58-62.700109.8L48 V50 L70 L72L48-M86 HydrophobicContact CB-CE 4.15Å; L48-M86 HydrophobicContact CD1-CE 4.22Å; L48-M86 HydrophobicContact CD2-CE 4.28Å; L48-M86 HydrophobicContact CG-CE 4.45Å; V50-M86 HydrophobicContact CG1-SD 4.17Å; L70-M86 HydrophobicContact CD2-SD 4.12Å; L72-M86 HydrophobicContact CD2-CG 4.46Å; L72-M86 HydrophobicContact CD2-SD 3.96Å
87A98.3Very high98.1Very high11 Ų1171.3 Ų71.39%0.09138%0.375CS..PPolyproline II helixtrans-66.7146.4173.900000110L49 M56 L59 E85L49-A87 HydrophobicContact CB-CB 3.77Å; L49-A87 VanDerWaalsContact O-CB 3.3Å; L49-A87 WeakPolarHBondContact O-CB 3.36Å; L49-A87 PolarHBondContact O-N 3.09Å; M56-A87 HydrophobicContact SD-CB 4.47Å; L59-A87 HydrophobicContact CD2-CB 3.96Å; E85-A87 PolarHBondContact O-N 2.97Å
88D97.9Very high98.1Very high62 Ų6263.5 Ų63.533%0.33234%0.341SS..PPolyproline II helixtrans-56.1134.3170172.5-86.4000110.1M56 M90 V91 A92M56-D88 HydrophobicContact SD-CB 4.37Å; D88-M90 VanDerWaalsContact C-N 3.3Å; D88-M90 PolarHBondContact O-N 3.43Å; D88-M90 WeakPolarHBondContact OD1-CA 3.36Å; D88-M90 VanDerWaalsContact OD1-CB 3.25Å; D88-M90 WeakPolarHBondContact OD1-CB 3.3Å; D88-M90 PolarHBondContact OD1-N 2.82Å; D88-V91 HydrophobicContact CB-CB 4.05Å; D88-V91 HydrophobicContact CB-CG2 3.87Å; D88-V91 WeakPolarHBondContact O-CB 3.25Å; D88-V91 PolarHBondContact O-N 2.83Å; D88-V91 VanDerWaalsContact O-N 3.09Å; D88-V91 PolarHBondContact OD1-N 2.81Å; D88-A92 PolarHBondContact O-N 2.99Å
89P97.5Very high98.1Very high78 Ų7867.6 Ų67.651%0.50636%0.358SS..Hα-helixtrans-55.2-39.6-178.1-29.436.2000114.1A92 Q93 V100P89-A92 PolarHBondContact O-N 3.14Å; P89-Q93 VanDerWaalsContact O-CG 3.3Å; P89-Q93 WeakPolarHBondContact O-CG 3.45Å; P89-Q93 PolarHBondContact O-N 3Å; P89-V100 HydrophobicContact CB-CG2 4.05Å
90M98Very high98Very high138 Ų13867.9 Ų67.968%0.6836%0.362SS*.Hα-helixtrans-69.7-39.4178.4-59.7-175.5-71.500111.4D88 A92 Q93 R94D88-M90 VanDerWaalsContact C-N 3.3Å; D88-M90 PolarHBondContact O-N 3.43Å; D88-M90 WeakPolarHBondContact OD1-CA 3.36Å; D88-M90 VanDerWaalsContact OD1-CB 3.25Å; D88-M90 WeakPolarHBondContact OD1-CB 3.3Å; D88-M90 PolarHBondContact OD1-N 2.82Å; M90-A92 VanDerWaalsContact C-N 3.33Å; M90-Q93 PolarHBondContact O-N 3.2Å; M90-R94 WeakPolarHBondContact O-CB 3.31Å; M90-R94 PolarHBondContact O-N 3.37Å
91V97.9Very high97.9Very high44 Ų4465.5 Ų65.527%0.26734%0.337SS..Hα-helixtrans-60.9-44.2173.3173.10000110.6M56 L59 D88 R94 S95M56-V91 HydrophobicContact CB-CG1 4.48Å; L59-V91 HydrophobicContact CD1-CG1 3.83Å; L59-V91 HydrophobicContact CD2-CG1 4.39Å; D88-V91 HydrophobicContact CB-CB 4.05Å; D88-V91 HydrophobicContact CB-CG2 3.87Å; D88-V91 WeakPolarHBondContact O-CB 3.25Å; D88-V91 PolarHBondContact O-N 2.83Å; D88-V91 VanDerWaalsContact O-N 3.09Å; D88-V91 PolarHBondContact OD1-N 2.81Å; V91-R94 PolarHBondContact O-N 2.88Å; V91-S95 VanDerWaalsContact O-CB 3.31Å; V91-S95 WeakPolarHBondContact O-CB 3.24Å; V91-S95 PolarHBondContact O-N 3.43Å
92A98.2Very high97.8Very high7 Ų764.6 Ų64.66%0.05833%0.33CS..Hα-helixtrans-60.8-47.1177.400000111.9L49 D88 P89 M90 R94 S95 T96 I103L49-A92 HydrophobicContact CB-CB 4.06Å; L49-A92 HydrophobicContact CD1-CB 4.18Å; L49-A92 HydrophobicContact CD2-CB 4.29Å; L49-A92 HydrophobicContact CG-CB 4.39Å; D88-A92 PolarHBondContact O-N 2.99Å; P89-A92 PolarHBondContact O-N 3.14Å; M90-A92 VanDerWaalsContact C-N 3.33Å; A92-R94 PolarHBondContact O-N 3.41Å; A92-S95 PolarHBondContact O-N 3.32Å; A92-T96 WeakPolarHBondContact O-CB 3.28Å; A92-T96 WeakPolarHBondContact O-CG2 3.44Å; A92-T96 PolarHBondContact O-N 3.29Å; A92-T96 PolarHBondContact O-OG1 3.36Å; A92-I103 HydrophobicContact CB-CD1 4.16Å
93Q98.2Very high97.9Very high58 Ų5855.8 Ų55.827%0.27129%0.292SS..Hα-helixtrans-62-43.8176.5-67.4-175.314400112.1P89 M90 G97 Y98 V100P89-Q93 VanDerWaalsContact O-CG 3.3Å; P89-Q93 WeakPolarHBondContact O-CG 3.45Å; P89-Q93 PolarHBondContact O-N 3Å; M90-Q93 PolarHBondContact O-N 3.2Å; Q93-G97 WeakPolarHBondContact O-CA 3.33Å; Q93-G97 PolarHBondContact O-N 2.9Å; Q93-Y98 WeakPolarHBondContact CA-O 3.33Å; Q93-Y98 VanDerWaalsContact CB-O 3.28Å; Q93-Y98 WeakPolarHBondContact CB-O 3.18Å; Q93-Y98 VanDerWaalsContact CG-O 3.31Å; Q93-Y98 WeakPolarHBondContact CG-O 3.49Å; Q93-V100 HydrophobicContact CG-CG2 3.76Å
94R97.6Very high97.9Very high215 Ų21550.4 Ų50.481%0.81127%0.269SS*.Hα-helixtrans-64.6-43.4-180-174.6177.5-178.8177.52.5111.9M90 V91 A92M90-R94 WeakPolarHBondContact O-CB 3.31Å; M90-R94 PolarHBondContact O-N 3.37Å; V91-R94 PolarHBondContact O-N 2.88Å; A92-R94 PolarHBondContact O-N 3.41Å
95S97.6Very high97.9Very high13 Ų1350 Ų509%0.09127%0.266CS..Hα-helixtrans-68.1-42.7-178.4-172.60000112.1V91 A92V91-S95 VanDerWaalsContact O-CB 3.31Å; V91-S95 WeakPolarHBondContact O-CB 3.24Å; V91-S95 PolarHBondContact O-N 3.43Å; A92-S95 PolarHBondContact O-N 3.32Å
96T98.2Very high97.9Very high1 Ų146.6 Ų46.61%0.00625%0.251CS..Hα-helixtrans-83.4-34.1-177.660.80000113L49 A92 Y98 I103 Q108 K109L49-T96 HydrophobicContact CD1-CG2 3.6Å; L49-T96 HydrophobicContact CD2-CG2 3.65Å; L49-T96 HydrophobicContact CG-CG2 4.26Å; A92-T96 WeakPolarHBondContact O-CB 3.28Å; A92-T96 WeakPolarHBondContact O-CG2 3.44Å; A92-T96 PolarHBondContact O-N 3.29Å; A92-T96 PolarHBondContact O-OG1 3.36Å; T96-Y98 VanDerWaalsContact C-N 3.35Å; T96-Y98 PolarHBondContact OG1-N 3.27Å; T96-I103 HydrophobicContact CG2-CG2 4.02Å; T96-Q108 HydrophobicContact CG2-CG 4.04Å; T96-Q108 WeakPolarHBondContact O-CA 3.35Å; T96-K109 PolarHBondContact O-N 3.23Å
97G98Very high97.9Very high39 Ų3943.4 Ų43.440%0.40224%0.24SC..SBendtrans85.93.4-169.100000114.5Q93Q93-G97 WeakPolarHBondContact O-CA 3.33Å; Q93-G97 PolarHBondContact O-N 2.9Å
98Y98.4Very high97.9Very high15 Ų1544.3 Ų44.36%0.05924%0.242CC..SBendtrans-108157.5177.8-64-61.1000111.6P3 A4 Q93 T96 L106 G107 Q108 G131P3-Y98 WeakPolarHBondContact CB-OH 3.3Å; P3-Y98 HydrophobicContact CG-CE1 4.37Å; A4-Y98 PolarHBondContact N-OH 3.14Å; Q93-Y98 WeakPolarHBondContact CA-O 3.33Å; Q93-Y98 VanDerWaalsContact CB-O 3.28Å; Q93-Y98 WeakPolarHBondContact CB-O 3.18Å; Q93-Y98 VanDerWaalsContact CG-O 3.31Å; Q93-Y98 WeakPolarHBondContact CG-O 3.49Å; T96-Y98 VanDerWaalsContact C-N 3.35Å; T96-Y98 PolarHBondContact OG1-N 3.27Å; Y98-L106 VanDerWaalsContact CE2-O 3.24Å; Y98-L106 WeakPolarHBondContact CE2-O 3.46Å; Y98-L106 PolarHBondContact OH-O 3.48Å; Y98-G107 PolarHBondContact OH-O 3.21Å; Y98-Q108 HydrophobicContact CD2-CG 4.5Å; Y98-Q108 HydrophobicContact CE2-CG 4.24Å; Y98-G131 WeakPolarHBondContact CD1-O 3.5Å; Y98-G131 WeakPolarHBondContact CE1-O 3.31Å
99L97.3Very high97.8Very high113 Ų11348.8 Ų48.859%0.59226%0.259SS*.  trans-81.1150.5172.3-63.1176.9000110.8G101 G102 I103L99-G101 PolarHBondContact O-N 2.99Å; L99-G102 CarbonylContact O-C 3.6Å; L99-G102 WeakPolarHBondContact O-CA 3.4Å; L99-G102 PolarHBondContact O-N 3.01Å; L99-I103 WeakPolarHBondContact O-CG1 3.46Å; L99-I103 PolarHBondContact O-N 3.16Å
100V96.8Very high97.6Very high51 Ų5151.3 Ų51.331%0.30926%0.262SS..THydrogen-bonded Turntrans-54.7136.9170.3175.60000109.7F29 P89 Q93 G102 R133F29-V100 HydrophobicContact CE2-CG1 4.17Å; P89-V100 HydrophobicContact CB-CG2 4.05Å; Q93-V100 HydrophobicContact CG-CG2 3.76Å; V100-G102 VanDerWaalsContact C-N 3.25Å; V100-G102 PolarHBondContact O-N 3.26Å; V100-R133 PolarHBondContact O-NE 3.1Å; V100-R133 PolarHBondContact O-NH2 2.88Å
101G95.2Very high97.4Very high21 Ų2151.9 Ų51.922%0.21626%0.257CS..THydrogen-bonded Turntrans84.8-11.9-171.400000114.9F29 L99F29-G101 VanDerWaalsContact CE2-CA 3.5Å; L99-G101 PolarHBondContact O-N 2.99Å
102G97.4Very high97.4Very high1 Ų150.7 Ų50.71%0.0125%0.248CC..  trans-127.716.2172.800000113L99 V100 S104 S129 G131L99-G102 CarbonylContact O-C 3.6Å; L99-G102 WeakPolarHBondContact O-CA 3.4Å; L99-G102 PolarHBondContact O-N 3.01Å; V100-G102 VanDerWaalsContact C-N 3.25Å; V100-G102 PolarHBondContact O-N 3.26Å; G102-S104 PolarHBondContact O-N 3.23Å; G102-S104 VanDerWaalsContact O-N 3.15Å; G102-S129 WeakPolarHBondContact CA-OG 3.47Å; G102-S129 PolarHBondContact O-OG 3.09Å; G102-G131 CarbonylContact O-C 3.57Å; G102-G131 VanDerWaalsContact O-C 3.22Å; G102-G131 WeakPolarHBondContact O-CA 3.46Å
103I98.6Very high97.4Very high19 Ų1954.1 Ų54.110%0.09727%0.27CS..  trans-67.2114.9177.7-65.1177.3000108.1T47 L49 A92 T96 L99 S129T47-I103 WeakPolarHBondContact CB-O 3.42Å; T47-I103 HydrophobicContact CG2-CG2 3.82Å; L49-I103 HydrophobicContact CD1-CD1 4.28Å; L49-I103 HydrophobicContact CD1-CG2 3.89Å; A92-I103 HydrophobicContact CB-CD1 4.16Å; T96-I103 HydrophobicContact CG2-CG2 4.02Å; L99-I103 WeakPolarHBondContact O-CG1 3.46Å; L99-I103 PolarHBondContact O-N 3.16Å; I103-S129 WeakPolarHBondContact O-CB 3.36Å
104S98.7Very high97.5Very high0 Ų051.8 Ų51.80%026%0.26CS..  trans-89.7147.9172.4-170.80000110.5A4 G102 L106 Q108 S129A4-S104 WeakPolarHBondContact CB-OG 3.29Å; G102-S104 PolarHBondContact O-N 3.23Å; G102-S104 VanDerWaalsContact O-N 3.15Å; S104-L106 WeakPolarHBondContact CB-O 3.4Å; S104-L106 PolarHBondContact O-N 2.93Å; S104-L106 PolarHBondContact OG-N 2.85Å; S104-L106 VanDerWaalsContact OG-N 3.14Å; S104-L106 PolarHBondContact OG-O 2.88Å; S104-Q108 WeakPolarHBondContact O-CG 3.49Å; S104-Q108 PolarHBondContact O-NE2 3.1Å; S104-S129 WeakPolarHBondContact CA-O 3.38Å; S104-S129 WeakPolarHBondContact CB-O 3.46Å; S104-S129 PolarHBondContact OG-O 3.46Å
105P98.6Very high97.5Very high4 Ų441.8 Ų41.83%0.02622%0.223CC..SBendtrans-71.9-16.3166.732.2-30.5000110.9T47 V63 V128 L144 L148T47-P105 HydrophobicContact CG2-CB 4.01Å; T47-P105 WeakPolarHBondContact OG1-CD 3.48Å; V63-P105 HydrophobicContact CG2-CB 3.77Å; V63-P105 HydrophobicContact CG2-CG 4.38Å; P105-V128 HydrophobicContact CG-CB 4Å; P105-V128 HydrophobicContact CG-CG1 4.12Å; P105-V128 HydrophobicContact CG-CG2 4.04Å; P105-L144 HydrophobicContact CG-CD1 4.05Å; P105-L144 HydrophobicContact CG-CD2 4.49Å; P105-L148 HydrophobicContact CB-CD1 3.78Å; P105-L148 VanDerWaalsContact O-CD2 3.27Å; P105-L148 WeakPolarHBondContact O-CD2 3.14Å
106L98.6Very high97.6Very high0 Ų041.2 Ų41.20%022%0.218CC..SBendtrans-100.9147.7-176.9-65.7160.9000112.5A4 L7 L8 Y98 S104 Q108 L139 L144 I147 L148A4-L106 HydrophobicContact CB-CB 3.82Å; L7-L106 HydrophobicContact CD2-CB 4.29Å; L7-L106 HydrophobicContact CD2-CD2 3.98Å; L8-L106 HydrophobicContact CD1-CD1 3.91Å; L8-L106 HydrophobicContact CD2-CD1 3.88Å; L8-L106 HydrophobicContact CD2-CD2 4.15Å; L8-L106 HydrophobicContact CG-CD1 4.02Å; Y98-L106 VanDerWaalsContact CE2-O 3.24Å; Y98-L106 WeakPolarHBondContact CE2-O 3.46Å; Y98-L106 PolarHBondContact OH-O 3.48Å; S104-L106 WeakPolarHBondContact CB-O 3.4Å; S104-L106 PolarHBondContact O-N 2.93Å; S104-L106 PolarHBondContact OG-N 2.85Å; S104-L106 VanDerWaalsContact OG-N 3.14Å; S104-L106 PolarHBondContact OG-O 2.88Å; L106-Q108 VanDerWaalsContact C-N 3.26Å; L106-Q108 PolarHBondContact O-N 2.96Å; L106-L139 HydrophobicContact CD1-CD1 4.11Å; L106-L144 HydrophobicContact CD1-CD1 4.04Å; L106-L144 HydrophobicContact CD2-CD1 3.81Å; L106-L144 HydrophobicContact CG-CD1 3.79Å; L106-I147 HydrophobicContact CD2-CD1 4.47Å; L106-I147 HydrophobicContact CD2-CG2 3.48Å; L106-I147 VanDerWaalsContact CD2-CG2 3.48Å; L106-L148 HydrophobicContact CD2-CD2 4.02Å; L106-L148 HydrophobicContact CD2-CG 4.23Å
107G98.1Very high97.6Very high21 Ų2141.2 Ų41.222%0.21622%0.218CC..SBendtrans6624.5171.500000114.7P3 Y98P3-G107 WeakPolarHBondContact CB-O 3.24Å; Y98-G107 PolarHBondContact OH-O 3.21Å
108Q98.2Very high97.6Very high30 Ų3040.7 Ų40.714%0.1421%0.21CC..  trans-67.5152.1174.9-61.5-176.79.100111.4T96 Y98 S104 L106 K110T96-Q108 HydrophobicContact CG2-CG 4.04Å; T96-Q108 WeakPolarHBondContact O-CA 3.35Å; Y98-Q108 HydrophobicContact CD2-CG 4.5Å; Y98-Q108 HydrophobicContact CE2-CG 4.24Å; S104-Q108 WeakPolarHBondContact O-CG 3.49Å; S104-Q108 PolarHBondContact O-NE2 3.1Å; L106-Q108 VanDerWaalsContact C-N 3.26Å; L106-Q108 PolarHBondContact O-N 2.96Å; Q108-K110 PolarHBondContact O-N 3.11Å
109K97Very high97.6Very high157 Ų15741.1 Ų41.168%0.68322%0.215SC*.SBendtrans-60.2-30.8178.3-69.5177.8176.3175.20113.7T96T96-K109 PolarHBondContact O-N 3.23Å
110K92.9Very high97.7Very high131 Ų13135.8 Ų35.857%0.5719%0.187SC*.SBendtrans-121.1142.8176.1-64.9-176178.6-176.60109.5Q108 L112Q108-K110 PolarHBondContact O-N 3.11Å; K110-L112 HydrophobicContact CB-CD2 4.31Å; K110-L112 PolarHBondContact O-N 2.88Å
111R94.6Very high97.8Very high150 Ų15038.8 Ų38.857%0.56620%0.198SC*.  trans-74.3120.9165.6-17661.1158.1-124.9-10108.2I147 L148 D149R111-I147 VanDerWaalsContact CZ-O 3.26Å; R111-I147 PolarHBondContact NH1-O 3.3Å; R111-I147 PolarHBondContact NH2-O 3.08Å; R111-L148 PolarHBondContact NE-O 2.95Å; R111-L148 PolarHBondContact NH2-O 3.38Å; R111-D149 VanDerWaalsContact NH2-CB 3.26Å
112L98.1Very high97.9Very high18 Ų1845.4 Ų45.49%0.09422%0.223CC..  trans-115.1146.4178.7-62.6179.2000109.9L49 L59 V61 K110 T114L49-L112 HydrophobicContact CD2-CD1 3.68Å; L59-L112 HydrophobicContact CB-CD1 4.11Å; L59-L112 HydrophobicContact CB-CD2 4.27Å; V61-L112 HydrophobicContact CG2-CB 3.84Å; V61-L112 HydrophobicContact CG2-CD1 3.81Å; V61-L112 HydrophobicContact CG2-CG 4.43Å; K110-L112 HydrophobicContact CB-CD2 4.31Å; K110-L112 PolarHBondContact O-N 2.88Å; L112-T114 PolarHBondContact O-N 3.13Å; L112-T114 PolarHBondContact O-OG1 2.84Å
113P98.3Very high97.9Very high79 Ų7948 Ų4851%0.51323%0.234SC..  trans-52.2126.6167.7-23.633.7000109.3A60 V61 L79A60-P113 CarbonylContact C-O 3.54Å; A60-P113 WeakPolarHBondContact CA-O 3.44Å; A60-P113 HydrophobicContact CB-CB 4.3Å; A60-P113 WeakPolarHBondContact CB-O 3.46Å; V61-P113 PolarHBondContact N-O 2.94Å; L79-P113 HydrophobicContact CD2-CB 4.12Å
114T98.9Very high97.9Very high9 Ų951.5 Ų51.56%0.05527%0.266CS..EExtended strand (participates in β ladder)trans-123.8131.6-172.8-59.30000109.9V61 V63 L112 I116 L148 A150 K151V61-T114 HydrophobicContact CB-CG2 4.04Å; V61-T114 HydrophobicContact CG1-CG2 3.95Å; V61-T114 WeakPolarHBondContact O-CA 3.43Å; V63-T114 HydrophobicContact CG2-CG2 4.06Å; L112-T114 PolarHBondContact O-N 3.13Å; L112-T114 PolarHBondContact O-OG1 2.84Å; T114-I116 HydrophobicContact CG2-CG1 4.4Å; T114-L148 HydrophobicContact CG2-CD1 4.17Å; T114-A150 HydrophobicContact CG2-CB 3.75Å; T114-A150 VanDerWaalsContact O-CA 3.24Å; T114-A150 WeakPolarHBondContact O-CA 3.27Å; T114-A150 WeakPolarHBondContact O-CB 3.21Å; T114-K151 PolarHBondContact O-N 2.88Å; T114-K151 VanDerWaalsContact O-N 3.11Å
115I98.9Very high97.9Very high6 Ų653.1 Ų53.13%0.03128%0.276CS..EExtended strand (participates in β ladder)trans-115.7132170.8-50.3-63000108.2V61 A62 V63 A78 L79 K151 A153 I155V61-I115 PolarHBondContact O-N 2.59Å; A62-I115 WeakPolarHBondContact CA-O 3.43Å; V63-I115 PolarHBondContact N-O 3.37Å; A78-I115 HydrophobicContact CB-CD1 4.27Å; A78-I115 HydrophobicContact CB-CG1 4.3Å; A78-I115 HydrophobicContact CB-CG2 4.21Å; L79-I115 HydrophobicContact CD2-CD1 4.03Å; L79-I115 HydrophobicContact CD2-CG1 3.8Å; L79-I115 HydrophobicContact CG-CG1 4.12Å; I115-K151 CarbonylContact C-O 3.55Å; I115-K151 WeakPolarHBondContact CA-O 3.5Å; I115-K151 HydrophobicContact CD1-CB 3.96Å; I115-A153 HydrophobicContact CG2-CB 3.81Å; I115-I155 HydrophobicContact CB-CD1 4.41Å; I115-I155 HydrophobicContact CB-CG2 4.43Å; I115-I155 HydrophobicContact CG2-CD1 4.11Å; I115-I155 HydrophobicContact CG2-CG2 3.54Å
116I98.9Very high97.9Very high0 Ų052.9 Ų52.90%028%0.275CS..EExtended strand (participates in β ladder)trans-109135174.2-55.6167.4000107.7V63 T114 A118 A120 L144 A145 A150 K151 F152 A153V63-I116 HydrophobicContact CB-CB 4.37Å; V63-I116 HydrophobicContact CB-CG1 4.03Å; V63-I116 HydrophobicContact CB-CG2 4.3Å; V63-I116 HydrophobicContact CG1-CG2 4.33Å; V63-I116 HydrophobicContact CG2-CG1 4.23Å; T114-I116 HydrophobicContact CG2-CG1 4.4Å; I116-A118 PolarHBondContact O-N 3.49Å; I116-A120 HydrophobicContact CG2-CB 3.82Å; I116-L144 HydrophobicContact CD1-CB 4.49Å; I116-L144 HydrophobicContact CD1-CD2 3.99Å; I116-L144 HydrophobicContact CD1-CG 3.95Å; I116-A145 HydrophobicContact CD1-CB 3.88Å; I116-A150 HydrophobicContact CD1-CB 3.73Å; I116-A150 HydrophobicContact CG1-CB 3.96Å; I116-K151 PolarHBondContact N-O 2.86Å; I116-F152 HydrophobicContact CB-CD1 3.82Å; I116-F152 HydrophobicContact CB-CE1 3.82Å; I116-F152 HydrophobicContact CD1-CE1 4.23Å; I116-F152 HydrophobicContact CD1-CZ 4.49Å; I116-F152 HydrophobicContact CG2-CD1 3.94Å; I116-F152 HydrophobicContact CG2-CE1 3.64Å; I116-F152 VanDerWaalsContact O-CA 3.31Å; I116-F152 WeakPolarHBondContact O-CA 3.39Å; I116-A153 PolarHBondContact O-N 3.05Å
117D98.8Very high97.9Very high1 Ų154 Ų541%0.00528%0.279CS..EExtended strand (participates in β ladder)trans-63.6128.5178.8-17352.3000111.1Y45 V63 P65 P119 A120 A153 I155 A156 R158Y45-D117 HydrophobicContact CE1-CB 4.11Å; V63-D117 PolarHBondContact O-N 3.29Å; P65-D117 VanDerWaalsContact CD-OD2 3.22Å; P65-D117 WeakPolarHBondContact CD-OD2 3.16Å; D117-P119 VanDerWaalsContact C-CD 3.43Å; D117-P119 WeakPolarHBondContact OD2-CD 3.31Å; D117-A120 WeakPolarHBondContact O-CB 3.37Å; D117-A120 PolarHBondContact O-N 3.24Å; D117-A153 VanDerWaalsContact CA-O 3.32Å; D117-A153 WeakPolarHBondContact CA-O 3.35Å; D117-I155 HydrophobicContact CB-CD1 4.06Å; D117-I155 HydrophobicContact CB-CG1 3.55Å; D117-I155 PolarHBondContact OD1-N 3.03Å; D117-A156 PolarHBondContact OD1-N 2.87Å; D117-R158 IonicContact OD1-CZ 2.74Å; D117-R158 IonicContact OD1-NH2 2.84Å; D117-R158 PolarHBondContact OD1-NH2 2.69Å; D117-R158 IonicContact OD2-CZ 3.44Å; D117-R158 IonicContact OD2-NH2 3.89Å; D117-R158 PolarHBondContact OD2-NH2 3.34Å
118A98.4Very high98Very high28 Ų2853 Ų5323%0.23127%0.268CS..G310 helixtrans-55.5-37.2-164.700000116.2I116 A120 Q121 A153I116-A118 PolarHBondContact O-N 3.49Å; A118-A120 PolarHBondContact O-N 3.01Å; A118-Q121 PolarHBondContact O-N 3.27Å; A118-Q121 PolarHBondContact O-NE2 3.37Å; A118-Q121 VanDerWaalsContact O-NE2 3.1Å; A118-A153 PolarHBondContact N-O 3.16Å
119P97.8Very high98Very high25 Ų2552.2 Ų52.216%0.16227%0.267CS..G310 helixtrans-61.8-11.8177.2-26.237000114.8D117 Q121 E122D117-P119 VanDerWaalsContact C-CD 3.43Å; D117-P119 WeakPolarHBondContact OD2-CD 3.31Å; P119-Q121 PolarHBondContact O-N 2.93Å; P119-E122 WeakPolarHBondContact O-CB 3.35Å; P119-E122 PolarHBondContact O-N 3.37Å
120A98.6Very high98.1Very high0 Ų044.8 Ų44.80%023%0.234CC..G310 helixtrans-54.5-27172.600000112.6Y45 I116 D117 A118 E122 I126 A141 F152Y45-A120 HydrophobicContact CE1-CB 3.78Å; Y45-A120 HydrophobicContact CE2-CB 4.32Å; Y45-A120 WeakPolarHBondContact OH-CA 3.22Å; Y45-A120 PolarHBondContact OH-N 2.89Å; I116-A120 HydrophobicContact CG2-CB 3.82Å; D117-A120 WeakPolarHBondContact O-CB 3.37Å; D117-A120 PolarHBondContact O-N 3.24Å; A118-A120 PolarHBondContact O-N 3.01Å; A120-E122 VanDerWaalsContact C-N 3.26Å; A120-E122 PolarHBondContact O-N 2.89Å; A120-I126 HydrophobicContact CB-CD1 4.22Å; A120-I126 HydrophobicContact CB-CG2 4.21Å; A120-A141 HydrophobicContact CB-CB 3.89Å; A120-A141 VanDerWaalsContact O-CB 3.31Å; A120-A141 WeakPolarHBondContact O-CB 3.33Å; A120-F152 HydrophobicContact CB-CE1 4.17Å
121Q98.4Very high98.3Very high115 Ų11539 Ų3954%0.53721%0.212SC..G310 helixtrans-75.4-12.7179.2-63171.8104.200113.6A118 P119 F123 F152A118-Q121 PolarHBondContact O-N 3.27Å; A118-Q121 PolarHBondContact O-NE2 3.37Å; A118-Q121 VanDerWaalsContact O-NE2 3.1Å; P119-Q121 PolarHBondContact O-N 2.93Å; Q121-F123 VanDerWaalsContact C-N 3.3Å; Q121-F152 VanDerWaalsContact CD-CD2 3.44Å; Q121-F152 VanDerWaalsContact CD-CG 3.45Å; Q121-F152 HydrophobicContact CG-CD1 3.74Å; Q121-F152 HydrophobicContact CG-CD2 3.94Å; Q121-F152 HydrophobicContact CG-CE1 3.6Å; Q121-F152 HydrophobicContact CG-CE2 3.81Å; Q121-F152 HydrophobicContact CG-CG 3.9Å; Q121-F152 HydrophobicContact CG-CZ 3.63Å; Q121-F152 VanDerWaalsContact OE1-CD2 3.3Å
122E98.1Very high98.4Very high159 Ų15937.3 Ų37.374%0.74321%0.209SC*.G310 helixtrans-81.7-15179.7-60.6174.4-165.600111.9P119 A120P119-E122 WeakPolarHBondContact O-CB 3.35Å; P119-E122 PolarHBondContact O-N 3.37Å; A120-E122 VanDerWaalsContact C-N 3.26Å; A120-E122 PolarHBondContact O-N 2.89Å
123F98.4Very high98.4Very high55 Ų5541.1 Ų41.124%0.24122%0.222CC..SBendtrans-99147.2176.5-54.4-75.5000111.5D42 Q43 Q121 T125 I126D42-F123 HydrophobicContact CB-CZ 3.95Å; D42-F123 WeakPolarHBondContact O-CE2 3.48Å; Q43-F123 HydrophobicContact CB-CD1 4.31Å; Q43-F123 HydrophobicContact CB-CE1 4.25Å; Q43-F123 HydrophobicContact CB-CE2 4.49Å; Q43-F123 HydrophobicContact CB-CG 4.47Å; Q43-F123 HydrophobicContact CB-CZ 4.34Å; Q43-F123 HydrophobicContact CG-CB 4.21Å; Q43-F123 HydrophobicContact CG-CD1 3.97Å; Q43-F123 HydrophobicContact CG-CD2 4.26Å; Q43-F123 HydrophobicContact CG-CE1 4.42Å; Q43-F123 HydrophobicContact CG-CG 3.89Å; Q121-F123 VanDerWaalsContact C-N 3.3Å; F123-T125 VanDerWaalsContact C-N 3.27Å; F123-T125 WeakPolarHBondContact CB-O 3.36Å; F123-T125 PolarHBondContact O-N 3.07Å; F123-I126 HydrophobicContact CB-CG2 4.18Å; F123-I126 HydrophobicContact CD2-CG2 4.07Å
124A98.2Very high98.3Very high93 Ų9337.7 Ų37.777%0.76920%0.201SC*.SBendtrans-62.1-38.8171.800000111.7
125T98.8Very high98.2Very high34 Ų3438 Ų3821%0.20920%0.202CC..  trans-138.9158.7176.654.20000109.9Q43 F123 E138 L139Q43-T125 VanDerWaalsContact CG-O 3.32Å; Q43-T125 WeakPolarHBondContact CG-O 3.35Å; Q43-T125 PolarHBondContact NE2-O 2.8Å; F123-T125 VanDerWaalsContact C-N 3.27Å; F123-T125 WeakPolarHBondContact CB-O 3.36Å; F123-T125 PolarHBondContact O-N 3.07Å; T125-E138 WeakPolarHBondContact CB-OE1 3.45Å; T125-E138 HydrophobicContact CG2-CG 4.1Å; T125-E138 PolarHBondContact OG1-OE1 3.24Å; T125-L139 CarbonylContact C-O 3.55Å; T125-L139 WeakPolarHBondContact CA-O 3.45Å
126I98.8Very high98.2Very high0 Ų038 Ų380%020%0.202CC..EExtended strand (participates in β ladder)trans-129.8161.7169.959.3167.7000109.5Q43 Y45 A120 F123 V128 E138 L139 A141 L144Q43-I126 HydrophobicContact CG-CG2 4.46Å; Y45-I126 HydrophobicContact CD2-CB 3.98Å; Y45-I126 HydrophobicContact CD2-CD1 4.28Å; Y45-I126 HydrophobicContact CD2-CG2 4.09Å; Y45-I126 HydrophobicContact CE2-CB 4.18Å; Y45-I126 HydrophobicContact CE2-CG2 3.76Å; Y45-I126 HydrophobicContact CG-CD1 4.39Å; A120-I126 HydrophobicContact CB-CD1 4.22Å; A120-I126 HydrophobicContact CB-CG2 4.21Å; F123-I126 HydrophobicContact CB-CG2 4.18Å; F123-I126 HydrophobicContact CD2-CG2 4.07Å; I126-V128 HydrophobicContact CD1-CG1 4.39Å; I126-E138 WeakPolarHBondContact O-CA 3.3Å; I126-L139 HydrophobicContact CG1-CD2 4.47Å; I126-L139 PolarHBondContact N-O 2.9Å; I126-L139 PolarHBondContact O-N 2.88Å; I126-A141 HydrophobicContact CD1-CB 3.95Å; I126-A141 HydrophobicContact CG1-CB 4.2Å; I126-A141 HydrophobicContact CG2-CB 4.44Å; I126-L144 HydrophobicContact CD1-CD2 3.84Å
127Y98.8Very high98.2Very high22 Ų2238 Ų389%0.08620%0.202CC..EExtended strand (participates in β ladder)trans-105.7132.9177-58-99.1000110.3H18 L39 Q43 V44 Y45 I137 E138H18-Y127 AromaticContact CD2-CE1 3.67Å; H18-Y127 AromaticContact NE2-CE1 3.6Å; L39-Y127 HydrophobicContact CD1-CD1 3.53Å; L39-Y127 HydrophobicContact CD1-CD2 3.94Å; L39-Y127 HydrophobicContact CD1-CE1 3.65Å; L39-Y127 HydrophobicContact CD1-CE2 4.09Å; L39-Y127 HydrophobicContact CD1-CG 3.69Å; L39-Y127 HydrophobicContact CD2-CE1 3.85Å; L39-Y127 HydrophobicContact CD2-CE2 3.91Å; L39-Y127 HydrophobicContact CG-CE1 4.41Å; L39-Y127 HydrophobicContact CG-CE2 4.47Å; Q43-Y127 HydrophobicContact CB-CD2 4.48Å; Q43-Y127 HydrophobicContact CG-CD2 4.04Å; Q43-Y127 HydrophobicContact CG-CE2 4.08Å; Q43-Y127 PolarHBondContact O-N 2.95Å; V44-Y127 HydrophobicContact CG2-CD2 4.41Å; Y45-Y127 PolarHBondContact N-O 2.77Å; Y127-I137 WeakPolarHBondContact CA-O 3.24Å; Y127-E138 HydrophobicContact CD1-CB 3.81Å; Y127-E138 HydrophobicContact CD1-CG 4.24Å; Y127-E138 HydrophobicContact CE1-CB 3.65Å; Y127-E138 HydrophobicContact CE1-CG 3.81Å; Y127-E138 HydrophobicContact CE2-CG 4.41Å
128V98.8Very high98.2Very high0 Ų039 Ų390%021%0.207CC..EExtended strand (participates in β ladder)trans-135.1154.5172-64.30000109.6V63 P105 I126 G130 D136 I137 L139 L144V63-V128 HydrophobicContact CG1-CG1 4.23Å; P105-V128 HydrophobicContact CG-CB 4Å; P105-V128 HydrophobicContact CG-CG1 4.12Å; P105-V128 HydrophobicContact CG-CG2 4.04Å; I126-V128 HydrophobicContact CD1-CG1 4.39Å; V128-G130 PolarHBondContact O-N 3.26Å; V128-D136 WeakPolarHBondContact O-CA 3.36Å; V128-I137 HydrophobicContact CG2-CB 4.45Å; V128-I137 PolarHBondContact N-O 3.25Å; V128-I137 PolarHBondContact O-N 2.78Å; V128-L139 HydrophobicContact CG2-CD2 3.82Å; V128-L144 HydrophobicContact CG1-CD2 4.03Å
129S98.5Very high98.2Very high15 Ų1537.8 Ų37.811%0.10520%0.197CC..EExtended strand (participates in β ladder)trans-55.7133.8175.2-178.80000111G102 I103 S104 G131G102-S129 WeakPolarHBondContact CA-OG 3.47Å; G102-S129 PolarHBondContact O-OG 3.09Å; I103-S129 WeakPolarHBondContact O-CB 3.36Å; S104-S129 WeakPolarHBondContact CA-O 3.38Å; S104-S129 WeakPolarHBondContact CB-O 3.46Å; S104-S129 PolarHBondContact OG-O 3.46Å; S129-G131 VanDerWaalsContact C-N 3.27Å; S129-G131 PolarHBondContact O-N 3.04Å; S129-G131 PolarHBondContact OG-N 3.41Å
130G98.3Very high98.3Very high0 Ų038.1 Ų38.10%020%0.201CC..EExtended strand (participates in β ladder)trans-89.620.1175.200000114.2T2 V128 L135 I137T2-G130 WeakPolarHBondContact CB-O 3.36Å; T2-G130 VanDerWaalsContact CG2-O 3.3Å; T2-G130 WeakPolarHBondContact CG2-O 3.39Å; T2-G130 PolarHBondContact OG1-O 2.83Å; V128-G130 PolarHBondContact O-N 3.26Å; G130-L135 VanDerWaalsContact CA-CD2 3.42Å; G130-L135 PolarHBondContact N-O 2.74Å; G130-I137 VanDerWaalsContact CA-CD1 3.47Å
131G98.2Very high98.3Very high10 Ų1038.3 Ų38.310%0.10320%0.203CC..EExtended strand (participates in β ladder)trans99.312.3168.800000115.1Y98 G102 S129Y98-G131 WeakPolarHBondContact CD1-O 3.5Å; Y98-G131 WeakPolarHBondContact CE1-O 3.31Å; G102-G131 CarbonylContact O-C 3.57Å; G102-G131 VanDerWaalsContact O-C 3.22Å; G102-G131 WeakPolarHBondContact O-CA 3.46Å; S129-G131 VanDerWaalsContact C-N 3.27Å; S129-G131 PolarHBondContact O-N 3.04Å; S129-G131 PolarHBondContact OG-N 3.41Å
132K97.5Very high98.3Very high115 Ų11534.9 Ų34.950%0.520%0.198SC..EExtended strand (participates in β ladder)trans-160159.9167.363174.9-170.4166.50109.2T2 L135T2-K132 HydrophobicContact CG2-CD 4.33Å; T2-K132 HydrophobicContact CG2-CG 4.12Å; K132-L135 HydrophobicContact CD-CB 4.38Å; K132-L135 VanDerWaalsContact CE-CD1 3.46Å; K132-L135 HydrophobicContact CG-CB 3.75Å; K132-L135 HydrophobicContact CG-CD1 4.49Å; K132-L135 PolarHBondContact O-N 2.95Å
133R96.5Very high98.3Very high98 Ų9829.8 Ų29.837%0.3718%0.176SC..THydrogen-bonded Turntrans-63.1144.6171-56.4176.2-167.7165.4-1.8109.7H22 F29 V100 L135H22-R133 HydrophobicContact CB-CB 4.13Å; H22-R133 VanDerWaalsContact NE2-CD 3.27Å; H22-R133 WeakPolarHBondContact NE2-CD 3.23Å; F29-R133 HydrophobicContact CD1-CG 4.32Å; F29-R133 HydrophobicContact CE1-CG 4.33Å; V100-R133 PolarHBondContact O-NE 3.1Å; V100-R133 PolarHBondContact O-NH2 2.88Å; R133-L135 VanDerWaalsContact C-N 3.3Å; R133-L135 PolarHBondContact O-N 3.22Å
134G96.4Very high98.3Very high7 Ų727.2 Ų27.27%0.07217%0.165CC..THydrogen-bonded Turntrans77.29.5-176.400000115.1T19 Y20T19-G134 VanDerWaalsContact CA-O 3.28Å; T19-G134 WeakPolarHBondContact CA-O 3.32Å; Y20-G134 VanDerWaalsContact CE1-CA 3.48Å; Y20-G134 PolarHBondContact N-O 2.81Å; Y20-G134 WeakPolarHBondContact O-CA 3.43Å; Y20-G134 PolarHBondContact OH-N 2.89Å
135L97.8Very high98.3Very high16 Ų1623.2 Ų23.28%0.08413%0.132CC..EExtended strand (participates in β ladder)trans-143.8116.4177.7-170.9158.4000111.2I17 H18 T19 G130 K132 R133 I137I17-L135 HydrophobicContact CG2-CD1 4.21Å; I17-L135 HydrophobicContact CG2-CD2 4.38Å; I17-L135 HydrophobicContact CG2-CG 4.06Å; H18-L135 WeakPolarHBondContact O-CA 3.31Å; T19-L135 HydrophobicContact CG2-CD1 4.35Å; T19-L135 HydrophobicContact CG2-CG 4.25Å; G130-L135 VanDerWaalsContact CA-CD2 3.42Å; G130-L135 PolarHBondContact N-O 2.74Å; K132-L135 HydrophobicContact CD-CB 4.38Å; K132-L135 VanDerWaalsContact CE-CD1 3.46Å; K132-L135 HydrophobicContact CG-CB 3.75Å; K132-L135 HydrophobicContact CG-CD1 4.49Å; K132-L135 PolarHBondContact O-N 2.95Å; R133-L135 VanDerWaalsContact C-N 3.3Å; R133-L135 PolarHBondContact O-N 3.22Å; L135-I137 HydrophobicContact CD2-CG1 4.32Å
136D98.2Very high98.3Very high6 Ų629.6 Ų29.63%0.03216%0.157CC..EExtended strand (participates in β ladder)trans-118.4157.1176.1-8635.8000110.8H18 V33 V128H18-D136 PolarHBondContact N-O 2.8Å; H18-D136 PolarHBondContact O-N 3Å; V33-D136 VanDerWaalsContact CG1-OD2 3.29Å; V33-D136 WeakPolarHBondContact CG1-OD2 3.29Å; V128-D136 WeakPolarHBondContact O-CA 3.36Å
137I98.7Very high98.3Very high0 Ų030.6 Ų30.60%016%0.162CC..EExtended strand (participates in β ladder)trans-120.1127.2179.8-65.8173.7000107.4A4 V5 L8 F15 Q16 Y127 V128 G130 L135 L139A4-I137 HydrophobicContact CB-CD1 4.01Å; V5-I137 HydrophobicContact CG2-CD1 3.92Å; V5-I137 HydrophobicContact CG2-CG1 4.47Å; L8-I137 HydrophobicContact CD1-CD1 3.83Å; L8-I137 HydrophobicContact CD1-CG2 3.64Å; F15-I137 HydrophobicContact CB-CG2 3.86Å; F15-I137 HydrophobicContact CD2-CG2 4.01Å; F15-I137 HydrophobicContact CG-CG2 4.26Å; Q16-I137 WeakPolarHBondContact O-CA 3.28Å; Y127-I137 WeakPolarHBondContact CA-O 3.24Å; V128-I137 HydrophobicContact CG2-CB 4.45Å; V128-I137 PolarHBondContact N-O 3.25Å; V128-I137 PolarHBondContact O-N 2.78Å; G130-I137 VanDerWaalsContact CA-CD1 3.47Å; L135-I137 HydrophobicContact CD2-CG1 4.32Å; I137-L139 HydrophobicContact CG2-CB 4.41Å; I137-L139 HydrophobicContact CG2-CD1 4.47Å; I137-L139 HydrophobicContact CG2-CD2 4.16Å
138E98.8Very high98.2Very high22 Ų2229.9 Ų29.910%0.10316%0.16CC..EExtended strand (participates in β ladder)trans-96.6127168.3-177.1-170.3176.300109.6F15 Q16 H18 T125 I126 Y127F15-E138 CarbonylContact C-O 3.55Å; F15-E138 WeakPolarHBondContact CA-O 3.36Å; F15-E138 WeakPolarHBondContact CB-O 3.37Å; Q16-E138 HydrophobicContact CB-CB 4.24Å; Q16-E138 PolarHBondContact N-O 2.66Å; Q16-E138 PolarHBondContact NE2-OE2 3.46Å; Q16-E138 PolarHBondContact O-N 3.06Å; H18-E138 IonicContact CD2-OE2 3.04Å; H18-E138 IonicContact CE1-OE2 3.98Å; H18-E138 WeakPolarHBondContact NE2-CB 3.27Å; H18-E138 IonicContact NE2-OE2 3.96Å; H18-E138 PolarHBondContact NE2-OE2 3.49Å; T125-E138 WeakPolarHBondContact CB-OE1 3.45Å; T125-E138 HydrophobicContact CG2-CG 4.1Å; T125-E138 PolarHBondContact OG1-OE1 3.24Å; I126-E138 WeakPolarHBondContact O-CA 3.3Å; Y127-E138 HydrophobicContact CD1-CB 3.81Å; Y127-E138 HydrophobicContact CD1-CG 4.24Å; Y127-E138 HydrophobicContact CE1-CB 3.65Å; Y127-E138 HydrophobicContact CE1-CG 3.81Å; Y127-E138 HydrophobicContact CE2-CG 4.41Å
139L98.8Very high98.2Very high2 Ų236.4 Ų36.41%0.0119%0.194CC..EExtended strand (participates in β ladder)trans-156.9163179.475178.4000112.1L8 F15 L106 T125 I126 V128 I137 A141 L144L8-L139 HydrophobicContact CD1-CD1 4.39Å; L8-L139 HydrophobicContact CD2-CD1 3.93Å; F15-L139 HydrophobicContact CB-CB 4.14Å; L106-L139 HydrophobicContact CD1-CD1 4.11Å; T125-L139 CarbonylContact C-O 3.55Å; T125-L139 WeakPolarHBondContact CA-O 3.45Å; I126-L139 HydrophobicContact CG1-CD2 4.47Å; I126-L139 PolarHBondContact N-O 2.9Å; I126-L139 PolarHBondContact O-N 2.88Å; V128-L139 HydrophobicContact CG2-CD2 3.82Å; I137-L139 HydrophobicContact CG2-CB 4.41Å; I137-L139 HydrophobicContact CG2-CD1 4.47Å; I137-L139 HydrophobicContact CG2-CD2 4.16Å; L139-A141 PolarHBondContact O-N 3.41Å; L139-L144 HydrophobicContact CD1-CB 4.06Å; L139-L144 HydrophobicContact CD1-CD1 4.24Å; L139-L144 HydrophobicContact CG-CB 4.28Å
140A98.8Very high98.2Very high32 Ų3236.3 Ų36.326%0.26420%0.195SC..  trans-65.1133.6174.100000111.1G142 D143 L144A140-G142 PolarHBondContact O-N 3.5Å; A140-D143 HydrophobicContact CB-CB 4.32Å; A140-D143 PolarHBondContact O-N 2.97Å; A140-D143 VanDerWaalsContact O-N 3.11Å; A140-L144 PolarHBondContact O-N 3.23Å
141A98.8Very high98.2Very high4 Ų443.1 Ų43.13%0.03322%0.224CC..Hα-helixtrans-59.3-35.5178.600000112.2A120 I126 L139 L144 A145 F152A120-A141 HydrophobicContact CB-CB 3.89Å; A120-A141 VanDerWaalsContact O-CB 3.31Å; A120-A141 WeakPolarHBondContact O-CB 3.33Å; I126-A141 HydrophobicContact CD1-CB 3.95Å; I126-A141 HydrophobicContact CG1-CB 4.2Å; I126-A141 HydrophobicContact CG2-CB 4.44Å; L139-A141 PolarHBondContact O-N 3.41Å; A141-L144 WeakPolarHBondContact O-CB 3.49Å; A141-L144 PolarHBondContact O-N 2.89Å; A141-A145 WeakPolarHBondContact O-CB 3.39Å; A141-A145 PolarHBondContact O-N 3.33Å; A141-F152 HydrophobicContact CB-CE1 4.21Å; A141-F152 HydrophobicContact CB-CZ 4.12Å
142G98.7Very high98.2Very high43 Ų4345.4 Ų45.444%0.44323%0.231SC..Hα-helixtrans-63.6-39.9175.900000113.3A140 A145 K146A140-G142 PolarHBondContact O-N 3.5Å; G142-A145 PolarHBondContact O-N 2.85Å; G142-K146 VanDerWaalsContact O-CB 3.32Å; G142-K146 WeakPolarHBondContact O-CB 3.27Å; G142-K146 PolarHBondContact O-N 3.41Å
143D98.7Very high98.3Very high52 Ų5241 Ų4128%0.27822%0.217SC..Hα-helixtrans-68.9-40.6175.8-75.4-27.8000111.4I13 A140 A145 K146 I147I13-D143 HydrophobicContact CD1-CB 4.33Å; I13-D143 HydrophobicContact CG2-CB 3.81Å; A140-D143 HydrophobicContact CB-CB 4.32Å; A140-D143 PolarHBondContact O-N 2.97Å; A140-D143 VanDerWaalsContact O-N 3.11Å; D143-A145 VanDerWaalsContact C-N 3.34Å; D143-A145 PolarHBondContact O-N 3.34Å; D143-K146 PolarHBondContact O-N 3.11Å; D143-I147 WeakPolarHBondContact O-CG2 3.38Å; D143-I147 PolarHBondContact O-N 3.31Å
144L98.8Very high98.3Very high0 Ų039.7 Ų39.70%022%0.217CC..Hα-helixtrans-58.3-46.6172.118064.2000111.1P105 L106 I116 I126 V128 L139 A140 A141 I147 L148P105-L144 HydrophobicContact CG-CD1 4.05Å; P105-L144 HydrophobicContact CG-CD2 4.49Å; L106-L144 HydrophobicContact CD1-CD1 4.04Å; L106-L144 HydrophobicContact CD2-CD1 3.81Å; L106-L144 HydrophobicContact CG-CD1 3.79Å; I116-L144 HydrophobicContact CD1-CB 4.49Å; I116-L144 HydrophobicContact CD1-CD2 3.99Å; I116-L144 HydrophobicContact CD1-CG 3.95Å; I126-L144 HydrophobicContact CD1-CD2 3.84Å; V128-L144 HydrophobicContact CG1-CD2 4.03Å; L139-L144 HydrophobicContact CD1-CB 4.06Å; L139-L144 HydrophobicContact CD1-CD1 4.24Å; L139-L144 HydrophobicContact CG-CB 4.28Å; A140-L144 PolarHBondContact O-N 3.23Å; A141-L144 WeakPolarHBondContact O-CB 3.49Å; A141-L144 PolarHBondContact O-N 2.89Å; L144-I147 WeakPolarHBondContact O-CG2 3.36Å; L144-L148 HydrophobicContact CD1-CD1 3.5Å; L144-L148 HydrophobicContact CD1-CG 4.16Å; L144-L148 HydrophobicContact CG-CD1 4.03Å; L144-L148 VanDerWaalsContact O-CB 3.31Å; L144-L148 WeakPolarHBondContact O-CB 3.24Å; L144-L148 VanDerWaalsContact O-CG 3.27Å; L144-L148 WeakPolarHBondContact O-CG 3.48Å; L144-L148 PolarHBondContact O-N 2.99Å; L144-L148 VanDerWaalsContact O-N 3.16Å
145A98.7Very high98.4Very high9 Ų939.4 Ų39.47%0.07421%0.214CC..Hα-helixtrans-63.6-45.5178.800000111.6I116 A141 G142 D143 L148 D149 A150 F152I116-A145 HydrophobicContact CD1-CB 3.88Å; A141-A145 WeakPolarHBondContact O-CB 3.39Å; A141-A145 PolarHBondContact O-N 3.33Å; G142-A145 PolarHBondContact O-N 2.85Å; D143-A145 VanDerWaalsContact C-N 3.34Å; D143-A145 PolarHBondContact O-N 3.34Å; A145-L148 CarbonylContact O-C 3.5Å; A145-L148 PolarHBondContact O-N 3.28Å; A145-D149 WeakPolarHBondContact O-CA 3.3Å; A145-D149 PolarHBondContact O-N 3.09Å; A145-A150 HydrophobicContact CB-CB 4.44Å; A145-A150 PolarHBondContact O-N 3.07Å; A145-F152 HydrophobicContact CB-CD2 4.44Å; A145-F152 HydrophobicContact CB-CE2 3.53Å; A145-F152 HydrophobicContact CB-CZ 3.59Å
146K98.3Very high98.4Very high168 Ų16838.7 Ų38.773%0.7321%0.21SC*.Hα-helixtrans-61.6-48.4179.8-176.4-179.9179.9-178.60112.2G142 D143 L148 D149G142-K146 VanDerWaalsContact O-CB 3.32Å; G142-K146 WeakPolarHBondContact O-CB 3.27Å; G142-K146 PolarHBondContact O-N 3.41Å; D143-K146 PolarHBondContact O-N 3.11Å; K146-L148 PolarHBondContact O-N 3.5Å; K146-D149 PolarHBondContact O-N 2.84Å
147I97.8Very high98.2Very high21 Ų2145 Ų4511%0.10823%0.234CC..Hα-helixtrans-67.3-29-178.6-161.3171.5000111.7L7 L8 N11 I13 L106 R111 D143 L144L7-I147 HydrophobicContact CD1-CD1 4.3Å; L7-I147 HydrophobicContact CD2-CD1 4.11Å; L7-I147 HydrophobicContact CD2-CG1 4.44Å; L7-I147 HydrophobicContact CG-CD1 3.73Å; L7-I147 HydrophobicContact CG-CG1 4.43Å; L8-I147 HydrophobicContact CD2-CD1 4.21Å; N11-I147 HydrophobicContact CB-CD1 3.9Å; I13-I147 HydrophobicContact CG1-CD1 4.16Å; L106-I147 HydrophobicContact CD2-CD1 4.47Å; L106-I147 HydrophobicContact CD2-CG2 3.48Å; L106-I147 VanDerWaalsContact CD2-CG2 3.48Å; R111-I147 VanDerWaalsContact CZ-O 3.26Å; R111-I147 PolarHBondContact NH1-O 3.3Å; R111-I147 PolarHBondContact NH2-O 3.08Å; D143-I147 WeakPolarHBondContact O-CG2 3.38Å; D143-I147 PolarHBondContact O-N 3.31Å; L144-I147 WeakPolarHBondContact O-CG2 3.36Å
148L98.1Very high97.5Very high8 Ų850.6 Ų50.64%0.04226%0.255CS..Hα-helixtrans-93.6-5.1179.2-63.2-177.4000114.9P105 L106 R111 T114 L144 A145 K146 A150P105-L148 HydrophobicContact CB-CD1 3.78Å; P105-L148 VanDerWaalsContact O-CD2 3.27Å; P105-L148 WeakPolarHBondContact O-CD2 3.14Å; L106-L148 HydrophobicContact CD2-CD2 4.02Å; L106-L148 HydrophobicContact CD2-CG 4.23Å; R111-L148 PolarHBondContact NE-O 2.95Å; R111-L148 PolarHBondContact NH2-O 3.38Å; T114-L148 HydrophobicContact CG2-CD1 4.17Å; L144-L148 HydrophobicContact CD1-CD1 3.5Å; L144-L148 HydrophobicContact CD1-CG 4.16Å; L144-L148 HydrophobicContact CG-CD1 4.03Å; L144-L148 VanDerWaalsContact O-CB 3.31Å; L144-L148 WeakPolarHBondContact O-CB 3.24Å; L144-L148 VanDerWaalsContact O-CG 3.27Å; L144-L148 WeakPolarHBondContact O-CG 3.48Å; L144-L148 PolarHBondContact O-N 2.99Å; L144-L148 VanDerWaalsContact O-N 3.16Å; A145-L148 CarbonylContact O-C 3.5Å; A145-L148 PolarHBondContact O-N 3.28Å; K146-L148 PolarHBondContact O-N 3.5Å; L148-A150 HydrophobicContact CB-CB 4Å; L148-A150 PolarHBondContact O-N 2.93Å
149D97.7Very high95.8Very high136 Ų13660.9 Ų60.973%0.72731%0.31SS*.THydrogen-bonded Turntrans48.542.4-168.7-170.537.1000110.4R111 A145 K146R111-D149 VanDerWaalsContact NH2-CB 3.26Å; A145-D149 WeakPolarHBondContact O-CA 3.3Å; A145-D149 PolarHBondContact O-N 3.09Å; K146-D149 PolarHBondContact O-N 2.84Å
150A98.6Very high95.7Very high14 Ų1463.8 Ų63.812%0.11633%0.325CS..PPolyproline II helixtrans-90.6152.3-175.600000110.7T114 I116 A145 L148T114-A150 HydrophobicContact CG2-CB 3.75Å; T114-A150 VanDerWaalsContact O-CA 3.24Å; T114-A150 WeakPolarHBondContact O-CA 3.27Å; T114-A150 WeakPolarHBondContact O-CB 3.21Å; I116-A150 HydrophobicContact CD1-CB 3.73Å; I116-A150 HydrophobicContact CG1-CB 3.96Å; A145-A150 HydrophobicContact CB-CB 4.44Å; A145-A150 PolarHBondContact O-N 3.07Å; L148-A150 HydrophobicContact CB-CB 4Å; L148-A150 PolarHBondContact O-N 2.93Å
151K98.1Very high95.5Very high142 Ų14265.5 Ų65.562%0.61733%0.329SS*.EExtended strand (participates in β ladder)trans-101.8144.6173.2-62.2178.6-178177.30110.2T114 I115 I116T114-K151 PolarHBondContact O-N 2.88Å; T114-K151 VanDerWaalsContact O-N 3.11Å; I115-K151 CarbonylContact C-O 3.55Å; I115-K151 WeakPolarHBondContact CA-O 3.5Å; I115-K151 HydrophobicContact CD1-CB 3.96Å; I116-K151 PolarHBondContact N-O 2.86Å
152F98.8Very high95.3Very high58 Ų5868.9 Ų68.925%0.25435%0.345SS..EExtended strand (participates in β ladder)trans-84.2132.9164.7-66.3-74.5000110.2I116 A120 Q121 A141 A145I116-F152 HydrophobicContact CB-CD1 3.82Å; I116-F152 HydrophobicContact CB-CE1 3.82Å; I116-F152 HydrophobicContact CD1-CE1 4.23Å; I116-F152 HydrophobicContact CD1-CZ 4.49Å; I116-F152 HydrophobicContact CG2-CD1 3.94Å; I116-F152 HydrophobicContact CG2-CE1 3.64Å; I116-F152 VanDerWaalsContact O-CA 3.31Å; I116-F152 WeakPolarHBondContact O-CA 3.39Å; A120-F152 HydrophobicContact CB-CE1 4.17Å; Q121-F152 VanDerWaalsContact CD-CD2 3.44Å; Q121-F152 VanDerWaalsContact CD-CG 3.45Å; Q121-F152 HydrophobicContact CG-CD1 3.74Å; Q121-F152 HydrophobicContact CG-CD2 3.94Å; Q121-F152 HydrophobicContact CG-CE1 3.6Å; Q121-F152 HydrophobicContact CG-CE2 3.81Å; Q121-F152 HydrophobicContact CG-CG 3.9Å; Q121-F152 HydrophobicContact CG-CZ 3.63Å; Q121-F152 VanDerWaalsContact OE1-CD2 3.3Å; A141-F152 HydrophobicContact CB-CE1 4.21Å; A141-F152 HydrophobicContact CB-CZ 4.12Å; A145-F152 HydrophobicContact CB-CD2 4.44Å; A145-F152 HydrophobicContact CB-CE2 3.53Å; A145-F152 HydrophobicContact CB-CZ 3.59Å
153A98.6Very high95.1Very high24 Ų2470.4 Ų70.420%0.19834%0.339CS..EExtended strand (participates in β ladder)trans-153.6154.8171.300000109.8A78 I115 I116 D117 A118 I155A78-A153 HydrophobicContact CB-CB 3.69Å; I115-A153 HydrophobicContact CG2-CB 3.81Å; I116-A153 PolarHBondContact O-N 3.05Å; D117-A153 VanDerWaalsContact CA-O 3.32Å; D117-A153 WeakPolarHBondContact CA-O 3.35Å; A118-A153 PolarHBondContact N-O 3.16Å; A153-I155 HydrophobicContact CB-CG2 4.18Å; A153-I155 PolarHBondContact O-N 3.09Å; A153-I155 VanDerWaalsContact O-N 3.16Å
154D97.9Very high94.9Very high70 Ų7071.6 Ų71.637%0.37434%0.343SS..  trans-65.3113.2165.5173.812.4000108.8K74 A156 R158K74-D154 WeakPolarHBondContact CB-O 3.28Å; K74-D154 WeakPolarHBondContact CD-OD1 3.46Å; K74-D154 WeakPolarHBondContact CE-OD2 3.34Å; K74-D154 IonicContact NZ-OD1 3.89Å; K74-D154 PolarHBondContact NZ-OD1 2.97Å; K74-D154 IonicContact NZ-OD2 3.67Å; K74-D154 PolarHBondContact NZ-OD2 2.65Å; D154-A156 PolarHBondContact OD1-N 3.42Å; D154-R158 IonicContact OD1-CZ 3.81Å; D154-R158 IonicContact OD1-NH1 2.69Å; D154-R158 PolarHBondContact OD1-NH1 2.82Å; D154-R158 IonicContact OD1-NH2 3.57Å; D154-R158 IonicContact OD2-NH1 3.97Å
155I98.5Very high94.7Very high0 Ų076.3 Ų76.30%037%0.366CS..  trans-130.23.418058.2165.8000113.6A62 L70 D71 V75 A78 I115 D117 A153A62-I155 HydrophobicContact CB-CD1 4.08Å; L70-I155 HydrophobicContact CD1-CB 4.36Å; L70-I155 HydrophobicContact CD1-CD1 4.04Å; L70-I155 HydrophobicContact CD1-CG1 4.35Å; L70-I155 WeakPolarHBondContact CD1-O 3.42Å; D71-I155 PolarHBondContact N-O 3.06Å; V75-I155 HydrophobicContact CG2-CB 3.73Å; V75-I155 HydrophobicContact CG2-CG2 3.9Å; A78-I155 HydrophobicContact CB-CG2 4.26Å; I115-I155 HydrophobicContact CB-CD1 4.41Å; I115-I155 HydrophobicContact CB-CG2 4.43Å; I115-I155 HydrophobicContact CG2-CD1 4.11Å; I115-I155 HydrophobicContact CG2-CG2 3.54Å; D117-I155 HydrophobicContact CB-CD1 4.06Å; D117-I155 HydrophobicContact CB-CG1 3.55Å; D117-I155 PolarHBondContact OD1-N 3.03Å; A153-I155 HydrophobicContact CB-CG2 4.18Å; A153-I155 PolarHBondContact O-N 3.09Å; A153-I155 VanDerWaalsContact O-N 3.16Å
156A97.2Very high94.4Very high1 Ų181.1 Ų81.11%0.00839%0.387CS..EExtended strand (participates in β ladder)trans-104.1154.317900000111.8Q69 K74 D117 D154Q69-A156 CarbonylContact O-C 3.53Å; Q69-A156 WeakPolarHBondContact O-CA 3.43Å; K74-A156 PolarHBondContact NZ-O 2.98Å; D117-A156 PolarHBondContact OD1-N 2.87Å; D154-A156 PolarHBondContact OD1-N 3.42Å
157R94.7Very high94.1Very high139 Ų13974.5 Ų74.553%0.52536%0.36SS..EExtended strand (participates in β ladder)trans-74.1131.7160.8-62.2-175-178.5172.6-3.8107.8Q69 D71Q69-R157 HydrophobicContact CB-CB 4.49Å; Q69-R157 HydrophobicContact CB-CG 4.48Å; Q69-R157 PolarHBondContact O-N 3.11Å; Q69-R157 VanDerWaalsContact OE1-NH1 3.08Å; D71-R157 HydrophobicContact CB-CG 3.93Å
158R83.4Confident93.8Very high117 Ų11778.9 Ų78.944%0.44238%0.381SS..  trans-128.3127.3170.4-61.5-172.4-1727412.6105.6D117 D154D117-R158 IonicContact OD1-CZ 2.74Å; D117-R158 IonicContact OD1-NH2 2.84Å; D117-R158 PolarHBondContact OD1-NH2 2.69Å; D117-R158 IonicContact OD2-CZ 3.44Å; D117-R158 IonicContact OD2-NH2 3.89Å; D117-R158 PolarHBondContact OD2-NH2 3.34Å; D154-R158 IonicContact OD1-CZ 3.81Å; D154-R158 IonicContact OD1-NH1 2.69Å; D154-R158 PolarHBondContact OD1-NH1 2.82Å; D154-R158 IonicContact OD1-NH2 3.57Å; D154-R158 IonicContact OD2-NH1 3.97Å
159D63.7Low93.4Very high238 Ų23885.4 Ų85.4100%1.27341%0.412SS*.  trans-75.60172.4-65.5-26.7000110.2

Retrieved 159 of 159 residues in 220.7 ms (Link to these results)

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