A0A087X6M3_POEFO Loading...

N-alpha-acetyltransferase 40

AlphaFold DB , UniProt , Accession A0A087X6M3, Species POEFO (Poecilia formosa, Amazon molly), Gene n/a, Length 239 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M50.1Low70.5Confident248 Ų248135.4 Ų135.4100%1.22267%0.671SS**  010.20-81.7-170.2-89.300115.5
2G56.7Low72Confident58 Ų58137.9 Ų137.960%0.59868%0.675SS**  trans-93.7-19.8-171.700000118.9
3R54Low73.4Confident238 Ų238131.7 Ų131.790%0.89866%0.66SS**Hα-helixtrans-74.5-29.7-171-91178.3166.8163.4-4115.5
4K55.3Low74.6Confident194 Ų194132.4 Ų132.484%0.84365%0.651SS**Hα-helixtrans-72.1-27.4-179.7-73.9-173177.4-179.10113
5S63.9Low75.6Confident66 Ų66133.5 Ų133.546%0.46265%0.645SS.*Hα-helixtrans-75.3-39.6-178.2-172.10000112.7A8 K9S5-A8 PolarHBondContact O-N 2.74Å; S5-K9 WeakPolarHBondContact O-CG 3.41Å; S5-K9 PolarHBondContact O-N 3.42Å
6N73.7Confident76.6Confident95 Ų95132.8 Ų132.851%0.50864%0.644SS.*Hα-helixtrans-67.6-43.7177.9-905000112.8A8 K9 E10N6-A8 PolarHBondContact O-N 3.07Å; N6-K9 PolarHBondContact O-N 3.29Å; N6-K9 VanDerWaalsContact O-N 3.09Å; N6-E10 WeakPolarHBondContact O-CG 3.48Å; N6-E10 PolarHBondContact O-N 3.25Å
7K78Confident77.4Confident161 Ų161133.2 Ų133.270%0.765%0.645SS**Hα-helixtrans-60.1-34.7178.6-165.9177.3-174.9177.90112.6K11K7-K11 VanDerWaalsContact O-CB 3.29Å; K7-K11 WeakPolarHBondContact O-CB 3.45Å; K7-K11 PolarHBondContact O-N 3.13Å
8A82.7Confident78.1Confident63 Ų63131.6 Ų131.652%0.52164%0.636SS.*Hα-helixtrans-72.2-39.1176.300000112.4S5 N6 K12S5-A8 PolarHBondContact O-N 2.74Å; N6-A8 PolarHBondContact O-N 3.07Å; A8-K12 WeakPolarHBondContact O-CB 3.22Å; A8-K12 PolarHBondContact O-N 3.06Å
9K85.9Confident78.8Confident137 Ų137133.8 Ų133.860%0.59664%0.637SS**Hα-helixtrans-65.4-46.6174.6-72.5180179.9-176.60111.7S5 N6 K12 A13S5-K9 WeakPolarHBondContact O-CG 3.41Å; S5-K9 PolarHBondContact O-N 3.42Å; N6-K9 PolarHBondContact O-N 3.29Å; N6-K9 VanDerWaalsContact O-N 3.09Å; K9-K12 PolarHBondContact O-N 3.32Å; K9-A13 WeakPolarHBondContact O-CB 3.45Å; K9-A13 PolarHBondContact O-N 3.18Å
10E87.1Confident79.5Confident122 Ų122129.8 Ų129.857%0.5763%0.628SS**Hα-helixtrans-59.3-46.8175.3-72.7164.2-168.800111.4N6 K12 A13 R14N6-E10 WeakPolarHBondContact O-CG 3.48Å; N6-E10 PolarHBondContact O-N 3.25Å; E10-K12 VanDerWaalsContact C-N 3.3Å; E10-K12 PolarHBondContact O-N 3.21Å; E10-A13 PolarHBondContact O-N 3.5Å; E10-R14 WeakPolarHBondContact O-CB 2.98Å; E10-R14 PolarHBondContact O-N 3.33Å
11K88.2Confident80.1Confident107 Ų107126.3 Ų126.347%0.46562%0.62SS.*Hα-helixtrans-61.1-37.9176.2-173.2178-178-179.40112.5K7 R15K7-K11 VanDerWaalsContact O-CB 3.29Å; K7-K11 WeakPolarHBondContact O-CB 3.45Å; K7-K11 PolarHBondContact O-N 3.13Å; K11-R15 VanDerWaalsContact O-CG 3.31Å; K11-R15 WeakPolarHBondContact O-CG 3.24Å; K11-R15 PolarHBondContact O-N 2.85Å
12K88.9Confident82.2Confident166 Ų166118.3 Ų118.372%0.72258%0.581SS**Hα-helixtrans-69.2-43.4176.4-174.9-179.4177.7-176.90111.5A8 K9 E10 R15 L16A8-K12 WeakPolarHBondContact O-CB 3.22Å; A8-K12 PolarHBondContact O-N 3.06Å; K9-K12 PolarHBondContact O-N 3.32Å; E10-K12 VanDerWaalsContact C-N 3.3Å; E10-K12 PolarHBondContact O-N 3.21Å; K12-R15 PolarHBondContact O-N 3.1Å; K12-L16 PolarHBondContact O-N 2.87Å; K12-L16 VanDerWaalsContact O-N 3.08Å
13A89.4Confident84Confident57 Ų57119.9 Ų119.947%0.47158%0.575SS.*Hα-helixtrans-61.3-47.617700000111.2K9 E10 R15 L16 E17K9-A13 WeakPolarHBondContact O-CB 3.45Å; K9-A13 PolarHBondContact O-N 3.18Å; E10-A13 PolarHBondContact O-N 3.5Å; A13-R15 VanDerWaalsContact C-N 3.34Å; A13-R15 PolarHBondContact O-N 2.65Å; A13-L16 WeakPolarHBondContact O-CB 3.35Å; A13-L16 PolarHBondContact O-N 2.78Å; A13-E17 PolarHBondContact O-N 3.21Å
14R90.1Very high86Confident141 Ų141111.1 Ų111.153%0.53255%0.554SS.*Hα-helixtrans-58.8-43.4177.5-164.6-177.371-1563.1112.6E10 L16 E17 E18E10-R14 WeakPolarHBondContact O-CB 2.98Å; E10-R14 PolarHBondContact O-N 3.33Å; R14-L16 VanDerWaalsContact C-N 3.3Å; R14-L16 PolarHBondContact O-N 2.83Å; R14-E17 PolarHBondContact O-N 2.72Å; R14-E18 WeakPolarHBondContact CD-OE1 3.25Å; R14-E18 HydrophobicContact CG-CG 4.44Å; R14-E18 WeakPolarHBondContact CG-OE1 3.35Å; R14-E18 IonicContact NE-OE1 3.11Å; R14-E18 PolarHBondContact NE-OE1 3.35Å; R14-E18 VanDerWaalsContact NE-OE1 3.11Å; R14-E18 WeakPolarHBondContact O-CB 3.42Å; R14-E18 VanDerWaalsContact O-CG 3.26Å; R14-E18 WeakPolarHBondContact O-CG 3.16Å; R14-E18 PolarHBondContact O-N 2.71Å
15R89.7Confident88Confident149 Ų149102.5 Ų102.556%0.56252%0.517SS*.Hα-helixtrans-62.6-36175.2-76.2173.9173.2-163.9-7113.1K11 K12 A13 R19K11-R15 VanDerWaalsContact O-CG 3.31Å; K11-R15 WeakPolarHBondContact O-CG 3.24Å; K11-R15 PolarHBondContact O-N 2.85Å; K12-R15 PolarHBondContact O-N 3.1Å; A13-R15 VanDerWaalsContact C-N 3.34Å; A13-R15 PolarHBondContact O-N 2.65Å; R15-R19 WeakPolarHBondContact O-CB 3.37Å; R15-R19 PolarHBondContact O-N 3.11Å
16L91.1Very high89.5Confident122 Ų122101.7 Ų101.764%0.63951%0.511SS*.Hα-helixtrans-69.7-40.8177.5-176.565.3000110.8K12 A13 R14 R19 A20K12-L16 PolarHBondContact O-N 2.87Å; K12-L16 VanDerWaalsContact O-N 3.08Å; A13-L16 WeakPolarHBondContact O-CB 3.35Å; A13-L16 PolarHBondContact O-N 2.78Å; R14-L16 VanDerWaalsContact C-N 3.3Å; R14-L16 PolarHBondContact O-N 2.83Å; L16-R19 PolarHBondContact O-N 2.72Å; L16-A20 WeakPolarHBondContact O-CB 3.43Å; L16-A20 PolarHBondContact O-N 2.84Å
17E91.1Very high90.7Very high141 Ų14199.9 Ų99.966%0.65951%0.509SS*.Hα-helixtrans-65.4-47.5175.3-174.6176.7-167.400112A13 R14 R19 A20 A21A13-E17 PolarHBondContact O-N 3.21Å; R14-E17 PolarHBondContact O-N 2.72Å; E17-R19 VanDerWaalsContact C-N 3.27Å; E17-R19 PolarHBondContact O-N 2.98Å; E17-A20 PolarHBondContact O-N 3.1Å; E17-A21 WeakPolarHBondContact O-CB 3.22Å; E17-A21 PolarHBondContact O-N 2.85Å
18E89.7Confident91.6Very high104 Ų10495.2 Ų95.249%0.48649%0.489SS..Hα-helixtrans-55.4-43.3173.7-74164.1-170.800111R14 M22R14-E18 WeakPolarHBondContact CD-OE1 3.25Å; R14-E18 HydrophobicContact CG-CG 4.44Å; R14-E18 WeakPolarHBondContact CG-OE1 3.35Å; R14-E18 IonicContact NE-OE1 3.11Å; R14-E18 PolarHBondContact NE-OE1 3.35Å; R14-E18 VanDerWaalsContact NE-OE1 3.11Å; R14-E18 WeakPolarHBondContact O-CB 3.42Å; R14-E18 VanDerWaalsContact O-CG 3.26Å; R14-E18 WeakPolarHBondContact O-CG 3.16Å; R14-E18 PolarHBondContact O-N 2.71Å; E18-M22 PolarHBondContact O-N 2.84Å
19R91.9Very high92.4Very high173 Ų17392.7 Ų92.765%0.65347%0.467SS*.Hα-helixtrans-66.6-47.6176.7-171.7178.7-170-161.83.7112.2R15 L16 E17 A21 M22 D23R15-R19 WeakPolarHBondContact O-CB 3.37Å; R15-R19 PolarHBondContact O-N 3.11Å; L16-R19 PolarHBondContact O-N 2.72Å; E17-R19 VanDerWaalsContact C-N 3.27Å; E17-R19 PolarHBondContact O-N 2.98Å; R19-A21 VanDerWaalsContact C-N 3.27Å; R19-A21 PolarHBondContact O-N 3.02Å; R19-M22 PolarHBondContact O-N 2.88Å; R19-D23 VanDerWaalsContact O-CG 3.25Å; R19-D23 PolarHBondContact O-N 3.09Å
20A92.9Very high93Very high54 Ų5490.3 Ų90.345%0.44646%0.461SS..Hα-helixtrans-62.5-37179.300000111.9L16 E17 D23 A24L16-A20 WeakPolarHBondContact O-CB 3.43Å; L16-A20 PolarHBondContact O-N 2.84Å; E17-A20 PolarHBondContact O-N 3.1Å; A20-D23 PolarHBondContact O-N 3.13Å; A20-A24 WeakPolarHBondContact O-CB 3.29Å; A20-A24 PolarHBondContact O-N 2.97Å
21A91.8Very high93.5Very high56 Ų5687.2 Ų87.246%0.46346%0.456SS..Hα-helixtrans-62.9-46.2173.500000111.2E17 R19 A24 V25E17-A21 WeakPolarHBondContact O-CB 3.22Å; E17-A21 PolarHBondContact O-N 2.85Å; R19-A21 VanDerWaalsContact C-N 3.27Å; R19-A21 PolarHBondContact O-N 3.02Å; A21-A24 WeakPolarHBondContact O-CB 3.47Å; A21-A24 PolarHBondContact O-N 2.91Å; A21-V25 WeakPolarHBondContact O-CG2 3.38Å; A21-V25 PolarHBondContact O-N 2.88Å
22M94.3Very high94Very high81 Ų8182.2 Ų82.240%0.39944%0.435SS..Hα-helixtrans-63.6-42.6176.1-173.359.567.800112.3E18 R19 A24 V25 C26 V128E18-M22 PolarHBondContact O-N 2.84Å; R19-M22 PolarHBondContact O-N 2.88Å; M22-A24 PolarHBondContact O-N 3.19Å; M22-V25 WeakPolarHBondContact O-CB 3.44Å; M22-V25 PolarHBondContact O-N 2.96Å; M22-V25 VanDerWaalsContact O-N 3.12Å; M22-C26 PolarHBondContact O-N 3.36Å; M22-C26 PolarHBondContact O-SG 3.42Å; M22-V128 HydrophobicContact SD-CG1 4.33Å
23D95.1Very high94.4Very high91 Ų9175.8 Ų75.849%0.48741%0.408SS..Hα-helixtrans-60.2-37.2176.8-67.9-20.6000111R19 A20 A27R19-D23 VanDerWaalsContact O-CG 3.25Å; R19-D23 PolarHBondContact O-N 3.09Å; A20-D23 PolarHBondContact O-N 3.13Å; D23-A27 VanDerWaalsContact O-CB 3.31Å; D23-A27 WeakPolarHBondContact O-CB 3.32Å; D23-A27 PolarHBondContact O-N 2.99Å
24A95.4Very high94.8Very high54 Ų5481 Ų8145%0.44642%0.42SS..Hα-helixtrans-68.5-37175.400000113.1A20 A21 M22 K28A20-A24 WeakPolarHBondContact O-CB 3.29Å; A20-A24 PolarHBondContact O-N 2.97Å; A21-A24 WeakPolarHBondContact O-CB 3.47Å; A21-A24 PolarHBondContact O-N 2.91Å; M22-A24 PolarHBondContact O-N 3.19Å; A24-K28 PolarHBondContact O-N 3.1Å
25V96.5Very high95.2Very high13 Ų1377.7 Ų77.78%0.07941%0.413CS..Hα-helixtrans-62.5-51.8173.51700000109.9A21 M22 A27 K28 V29 V128 E133A21-V25 WeakPolarHBondContact O-CG2 3.38Å; A21-V25 PolarHBondContact O-N 2.88Å; M22-V25 WeakPolarHBondContact O-CB 3.44Å; M22-V25 PolarHBondContact O-N 2.96Å; M22-V25 VanDerWaalsContact O-N 3.12Å; V25-A27 VanDerWaalsContact C-N 3.32Å; V25-A27 PolarHBondContact O-N 3.21Å; V25-K28 PolarHBondContact O-N 3.39Å; V25-V29 PolarHBondContact O-N 3.32Å; V25-V128 HydrophobicContact CG1-CB 4.39Å; V25-V128 HydrophobicContact CG1-CG1 3.79Å; V25-V128 HydrophobicContact CG1-CG2 3.76Å; V25-E133 HydrophobicContact CG1-CB 4.04Å
26C96.6Very high95.5Very high48 Ų4878.1 Ų78.132%0.32443%0.426SS..Hα-helixtrans-59.3-41.9177.5-67.30000112M22 K28 V29 D30M22-C26 PolarHBondContact O-N 3.36Å; M22-C26 PolarHBondContact O-SG 3.42Å; C26-K28 VanDerWaalsContact C-N 3.28Å; C26-K28 PolarHBondContact O-N 3.05Å; C26-V29 PolarHBondContact O-N 3.46Å; C26-D30 WeakPolarHBondContact O-CB 3.37Å; C26-D30 PolarHBondContact O-N 2.84Å
27A98Very high95.9Very high57 Ų5774.4 Ų74.447%0.47141%0.407SS..Hα-helixtrans-59.7-36.2179.500000113.1D23 V25 A31D23-A27 VanDerWaalsContact O-CB 3.31Å; D23-A27 WeakPolarHBondContact O-CB 3.32Å; D23-A27 PolarHBondContact O-N 2.99Å; V25-A27 VanDerWaalsContact C-N 3.32Å; V25-A27 PolarHBondContact O-N 3.21Å; A27-A31 VanDerWaalsContact O-CB 3.27Å; A27-A31 WeakPolarHBondContact O-CB 3.28Å; A27-A31 PolarHBondContact O-N 2.86Å
28K98.2Very high96.2Very high64 Ų6467.9 Ų67.928%0.27838%0.377SS..Hα-helixtrans-69.3-44.4175.8-70.2177.7-176.6-179.80112A24 V25 C26 D30 A31 A32 E133 M168A24-K28 PolarHBondContact O-N 3.1Å; V25-K28 PolarHBondContact O-N 3.39Å; C26-K28 VanDerWaalsContact C-N 3.28Å; C26-K28 PolarHBondContact O-N 3.05Å; K28-D30 VanDerWaalsContact C-N 3.35Å; K28-A31 PolarHBondContact O-N 2.84Å; K28-A32 WeakPolarHBondContact O-CB 3.49Å; K28-A32 PolarHBondContact O-N 3.14Å; K28-E133 HydrophobicContact CB-CG 4.42Å; K28-E133 HydrophobicContact CD-CG 3.89Å; K28-E133 VanDerWaalsContact CD-OE1 3.32Å; K28-E133 WeakPolarHBondContact CD-OE1 3.35Å; K28-E133 IonicContact NZ-OE1 3.46Å; K28-E133 PolarHBondContact NZ-OE1 3.4Å; K28-M168 HydrophobicContact CB-CE 3.92Å
29V98.4Very high96.5Very high10 Ų1062.9 Ų62.96%0.06135%0.354CS..Hα-helixtrans-62.5-43.8177172.30000110.6V25 C26 A31 A32 N33 F126 D127 V128 E133 M168V25-V29 PolarHBondContact O-N 3.32Å; C26-V29 PolarHBondContact O-N 3.46Å; V29-A31 PolarHBondContact O-N 2.86Å; V29-A32 PolarHBondContact O-N 2.62Å; V29-N33 WeakPolarHBondContact O-CB 3.39Å; V29-N33 PolarHBondContact O-N 3.21Å; V29-N33 PolarHBondContact O-ND2 2.89Å; V29-N33 VanDerWaalsContact O-ND2 3.08Å; V29-F126 HydrophobicContact CG1-CB 4.2Å; V29-F126 WeakPolarHBondContact CG1-O 3.48Å; V29-D127 WeakPolarHBondContact CG2-O 3.4Å; V29-V128 HydrophobicContact CB-CG2 4.47Å; V29-V128 HydrophobicContact CG2-CG2 3.86Å; V29-E133 HydrophobicContact CG2-CB 3.79Å; V29-M168 HydrophobicContact CG2-CE 4.46Å; V29-M168 HydrophobicContact CG2-SD 4.29Å
30D98.3Very high96.8Very high86 Ų8657.4 Ų57.446%0.4635%0.345SS..Hα-helixtrans-62.4-42.8175.8-74.7-14.2000111.8C26 K28 N33 K34C26-D30 WeakPolarHBondContact O-CB 3.37Å; C26-D30 PolarHBondContact O-N 2.84Å; K28-D30 VanDerWaalsContact C-N 3.35Å; D30-N33 PolarHBondContact O-N 3.47Å; D30-K34 VanDerWaalsContact O-CG 3.28Å; D30-K34 WeakPolarHBondContact O-CG 3.38Å; D30-K34 PolarHBondContact O-N 2.8Å
31A98.4Very high96.8Very high57 Ų5758.3 Ų58.347%0.47135%0.353SS..Hα-helixtrans-63.3-43.217700000111.8A27 K28 V29 N33 K34A27-A31 VanDerWaalsContact O-CB 3.27Å; A27-A31 WeakPolarHBondContact O-CB 3.28Å; A27-A31 PolarHBondContact O-N 2.86Å; K28-A31 PolarHBondContact O-N 2.84Å; V29-A31 PolarHBondContact O-N 2.86Å; A31-N33 VanDerWaalsContact C-N 3.32Å; A31-N33 PolarHBondContact O-N 2.82Å; A31-K34 PolarHBondContact O-N 3.06Å
32A98.4Very high97.1Very high3 Ų357.6 Ų57.63%0.02534%0.339CS..Hα-helixtrans-62.5-40.5175.700000111.6K28 V29 K34 L35 F126 T166 M168K28-A32 WeakPolarHBondContact O-CB 3.49Å; K28-A32 PolarHBondContact O-N 3.14Å; V29-A32 PolarHBondContact O-N 2.62Å; A32-K34 VanDerWaalsContact C-N 3.3Å; A32-K34 PolarHBondContact O-N 3.18Å; A32-L35 WeakPolarHBondContact O-CB 3.29Å; A32-L35 WeakPolarHBondContact O-CG 3.19Å; A32-L35 PolarHBondContact O-N 3.02Å; A32-F126 HydrophobicContact CB-CB 4.16Å; A32-F126 HydrophobicContact CB-CD1 3.81Å; A32-F126 HydrophobicContact CB-CD2 3.73Å; A32-F126 HydrophobicContact CB-CE1 4.05Å; A32-F126 HydrophobicContact CB-CE2 3.97Å; A32-F126 HydrophobicContact CB-CG 3.62Å; A32-F126 HydrophobicContact CB-CZ 4.11Å; A32-T166 HydrophobicContact CB-CG2 3.95Å; A32-M168 HydrophobicContact CB-CE 4.38Å
33N98.1Very high97.2Very high31 Ų3158.3 Ų58.317%0.16635%0.35CS..Hα-helixtrans-70.2-22.6176.5-83.5-55.6000113.3V29 D30 A31 L35 R61 W107 F126V29-N33 WeakPolarHBondContact O-CB 3.39Å; V29-N33 PolarHBondContact O-N 3.21Å; V29-N33 PolarHBondContact O-ND2 2.89Å; V29-N33 VanDerWaalsContact O-ND2 3.08Å; D30-N33 PolarHBondContact O-N 3.47Å; A31-N33 VanDerWaalsContact C-N 3.32Å; A31-N33 PolarHBondContact O-N 2.82Å; N33-L35 VanDerWaalsContact C-N 3.28Å; N33-L35 PolarHBondContact O-N 3.37Å; N33-R61 VanDerWaalsContact C-NH2 3.28Å; N33-R61 VanDerWaalsContact CB-NH2 3.26Å; N33-R61 PolarHBondContact O-NH2 2.93Å; N33-R61 PolarHBondContact OD1-NH2 3.34Å; N33-W107 PolarHBondContact OD1-NE1 3.35Å; N33-F126 PolarHBondContact ND2-O 3.39Å
34K97.6Very high97.3Very high166 Ų16658 Ų5872%0.72236%0.36SS*.THydrogen-bonded Turntrans-81.4-3.7175.5-73.6166.9-174.1170.20114.2D30 A31 A32D30-K34 VanDerWaalsContact O-CG 3.28Å; D30-K34 WeakPolarHBondContact O-CG 3.38Å; D30-K34 PolarHBondContact O-N 2.8Å; A31-K34 PolarHBondContact O-N 3.06Å; A32-K34 VanDerWaalsContact C-N 3.3Å; A32-K34 PolarHBondContact O-N 3.18Å
35L97.7Very high97.4Very high71 Ų7158.4 Ų58.437%0.37235%0.352SS..  trans-66.1144174.4-64.1174.7000110.7A32 N33 P38 W107 T166A32-L35 WeakPolarHBondContact O-CB 3.29Å; A32-L35 WeakPolarHBondContact O-CG 3.19Å; A32-L35 PolarHBondContact O-N 3.02Å; N33-L35 VanDerWaalsContact C-N 3.28Å; N33-L35 PolarHBondContact O-N 3.37Å; L35-P38 HydrophobicContact CB-CG 4.37Å; L35-P38 HydrophobicContact CD1-CB 4.35Å; L35-P38 HydrophobicContact CD1-CG 4.41Å; L35-W107 WeakPolarHBondContact O-CH2 3.28Å; L35-W107 WeakPolarHBondContact O-CZ2 3.47Å; L35-T166 HydrophobicContact CD1-CG2 3.68Å
36D96.9Very high97.5Very high159 Ų15961 Ų6185%0.8536%0.362SS*.SBendtrans-77.5-43.5171.3-63.5-41000111.4
37D97.7Very high97.6Very high43 Ų4362.9 Ų62.923%0.2337%0.365CS..  trans-143.7101.6179.4175.19000110.4L39 A40 K46D37-L39 PolarHBondContact O-N 2.91Å; D37-L39 VanDerWaalsContact O-N 3.14Å; D37-L39 WeakPolarHBondContact OD1-CA 3.4Å; D37-L39 VanDerWaalsContact OD1-CB 3.28Å; D37-L39 WeakPolarHBondContact OD1-CB 3.27Å; D37-L39 PolarHBondContact OD1-N 2.91Å; D37-A40 HydrophobicContact CB-CB 4.08Å; D37-A40 VanDerWaalsContact O-CB 3.22Å; D37-A40 WeakPolarHBondContact O-CB 3.49Å; D37-A40 PolarHBondContact O-N 2.91Å; D37-A40 PolarHBondContact OD1-N 3.19Å; D37-A40 PolarHBondContact OD2-N 3.21Å; D37-K46 WeakPolarHBondContact OD2-CE 3.34Å; D37-K46 IonicContact OD2-NZ 2.83Å; D37-K46 PolarHBondContact OD2-NZ 3.12Å
38P97.6Very high97.6Very high4 Ų460.3 Ų60.33%0.02634%0.343CS..THydrogen-bonded Turntrans-59.7-21.4176.9-25.134.1000114.3L35 W107 F126 I162L35-P38 HydrophobicContact CB-CG 4.37Å; L35-P38 HydrophobicContact CD1-CB 4.35Å; L35-P38 HydrophobicContact CD1-CG 4.41Å; P38-W107 VanDerWaalsContact CD-CH2 3.47Å; P38-W107 HydrophobicContact CG-CD2 4.2Å; P38-W107 HydrophobicContact CG-CE3 3.94Å; P38-W107 HydrophobicContact CG-CH2 3.79Å; P38-W107 HydrophobicContact CG-CZ2 4Å; P38-W107 HydrophobicContact CG-CZ3 3.76Å; P38-F126 HydrophobicContact CB-CZ 4.39Å; P38-F126 HydrophobicContact CG-CE2 4.21Å; P38-F126 HydrophobicContact CG-CZ 4.46Å; P38-I162 HydrophobicContact CB-CD1 4.19Å; P38-I162 HydrophobicContact CB-CG1 4.3Å; P38-I162 HydrophobicContact CB-CG2 3.75Å
39L97.6Very high97.6Very high0 Ų061.9 Ų61.90%035%0.354CS..THydrogen-bonded Turntrans-88.6-6.5179-169.260.4000112.8D37 A41 F42 F45 K46 I57 C59 L109 I158D37-L39 PolarHBondContact O-N 2.91Å; D37-L39 VanDerWaalsContact O-N 3.14Å; D37-L39 WeakPolarHBondContact OD1-CA 3.4Å; D37-L39 VanDerWaalsContact OD1-CB 3.28Å; D37-L39 WeakPolarHBondContact OD1-CB 3.27Å; D37-L39 PolarHBondContact OD1-N 2.91Å; L39-A41 PolarHBondContact O-N 2.78Å; L39-F42 HydrophobicContact CD1-CB 4.16Å; L39-F42 HydrophobicContact CD1-CD2 4.41Å; L39-F42 PolarHBondContact O-N 3Å; L39-F45 HydrophobicContact CD1-CB 4.3Å; L39-K46 HydrophobicContact CD2-CG 3.78Å; L39-K46 HydrophobicContact CG-CG 3.92Å; L39-I57 HydrophobicContact CD2-CB 4.45Å; L39-I57 HydrophobicContact CD2-CG2 3.96Å; L39-C59 HydrophobicContact CB-CB 3.68Å; L39-C59 HydrophobicContact CD2-CB 4.34Å; L39-L109 HydrophobicContact CD2-CD1 3.91Å; L39-I158 HydrophobicContact CD1-CG2 3.51Å
40A96.9Very high97.4Very high58 Ų5868 Ų6848%0.47938%0.376SS..THydrogen-bonded Turntrans-57.9-33.8-176.700000113.4D37 F42D37-A40 HydrophobicContact CB-CB 4.08Å; D37-A40 VanDerWaalsContact O-CB 3.22Å; D37-A40 WeakPolarHBondContact O-CB 3.49Å; D37-A40 PolarHBondContact O-N 2.91Å; D37-A40 PolarHBondContact OD1-N 3.19Å; D37-A40 PolarHBondContact OD2-N 3.21Å; A40-F42 PolarHBondContact O-N 2.69Å
41A93.9Very high97.2Very high73 Ų7370.5 Ų70.560%0.60339%0.385SS*.THydrogen-bonded Turntrans-68.8-11.2177.900000113.9L39 P43L39-A41 PolarHBondContact O-N 2.78Å; A41-P43 VanDerWaalsContact C-CD 3.47Å; A41-P43 WeakPolarHBondContact O-CD 3.33Å
42F97.4Very high96.9Very high41 Ų4171.9 Ų71.918%0.1841%0.405CS..  trans-128.760.7-172.3-49.4-70.9000112L39 A40 A44 F45 L161 I162L39-F42 HydrophobicContact CD1-CB 4.16Å; L39-F42 HydrophobicContact CD1-CD2 4.41Å; L39-F42 PolarHBondContact O-N 3Å; A40-F42 PolarHBondContact O-N 2.69Å; F42-A44 PolarHBondContact O-N 2.94Å; F42-A44 VanDerWaalsContact O-N 3.13Å; F42-F45 HydrophobicContact CB-CB 4.21Å; F42-F45 HydrophobicContact CB-CD2 3.93Å; F42-F45 HydrophobicContact CB-CG 4.42Å; F42-F45 WeakPolarHBondContact O-CB 3.25Å; F42-F45 PolarHBondContact O-N 2.94Å; F42-L161 HydrophobicContact CD1-CD1 4.49Å; F42-L161 HydrophobicContact CD2-CB 4.3Å; F42-L161 HydrophobicContact CE1-CB 4.17Å; F42-L161 HydrophobicContact CE1-CD2 4.37Å; F42-L161 HydrophobicContact CE2-CB 3.95Å; F42-L161 HydrophobicContact CZ-CB 3.86Å; F42-L161 WeakPolarHBondContact CZ-O 3.5Å; F42-I162 HydrophobicContact CE2-CG1 4.45Å
43P97.1Very high96.8Very high96 Ų9672.3 Ų72.362%0.62341%0.407SS*.G310 helixtrans-59.1-31.9-174.824.1-34.5000113.2A41 F45 K46A41-P43 VanDerWaalsContact C-CD 3.47Å; A41-P43 WeakPolarHBondContact O-CD 3.33Å; P43-F45 PolarHBondContact O-N 3.43Å; P43-K46 WeakPolarHBondContact O-CB 3.28Å; P43-K46 PolarHBondContact O-N 2.98Å; P43-K46 VanDerWaalsContact O-N 3.1Å
44A96.9Very high96.8Very high84 Ų8475 Ų7569%0.69442%0.421SS*.G310 helixtrans-62.9-20.8175.600000113.7F42F42-A44 PolarHBondContact O-N 2.94Å; F42-A44 VanDerWaalsContact O-N 3.13Å
45F97.9Very high96.8Very high63 Ų6367.3 Ų67.328%0.27639%0.388SS..G310 helixtrans-95.1-0.8178.9-68.9-97.4000113.1L39 F42 P43 K47 F154 I158 L161L39-F45 HydrophobicContact CD1-CB 4.3Å; F42-F45 HydrophobicContact CB-CB 4.21Å; F42-F45 HydrophobicContact CB-CD2 3.93Å; F42-F45 HydrophobicContact CB-CG 4.42Å; F42-F45 WeakPolarHBondContact O-CB 3.25Å; F42-F45 PolarHBondContact O-N 2.94Å; P43-F45 PolarHBondContact O-N 3.43Å; F45-K47 PolarHBondContact O-N 3.14Å; F45-F154 HydrophobicContact CB-CZ 4.24Å; F45-F154 HydrophobicContact CD1-CD2 4.42Å; F45-F154 AromaticContact CD1-CE2 3.52Å; F45-F154 HydrophobicContact CD1-CE2 3.52Å; F45-F154 AromaticContact CD1-CZ 3.76Å; F45-F154 HydrophobicContact CD1-CZ 3.76Å; F45-F154 AromaticContact CE1-CE2 3.96Å; F45-F154 HydrophobicContact CE1-CE2 3.96Å; F45-F154 HydrophobicContact CG-CZ 4.38Å; F45-I158 HydrophobicContact CB-CD1 4.13Å; F45-I158 HydrophobicContact CB-CG1 3.99Å; F45-I158 HydrophobicContact CD1-CG1 3.98Å; F45-I158 HydrophobicContact CG-CG1 4.37Å; F45-L161 HydrophobicContact CD1-CD1 3.81Å; F45-L161 HydrophobicContact CD2-CD1 3.94Å; F45-L161 HydrophobicContact CE1-CD1 3.59Å; F45-L161 HydrophobicContact CE2-CD1 3.72Å; F45-L161 HydrophobicContact CG-CD1 3.99Å; F45-L161 HydrophobicContact CZ-CD1 3.54Å
46K98.3Very high96.8Very high67 Ų6769.1 Ų69.129%0.29139%0.394SS..SBendtrans-76.5-0172.5-65.9-169.5171.4-170.40113.5D37 L39 P43 Q56 I57D37-K46 WeakPolarHBondContact OD2-CE 3.34Å; D37-K46 IonicContact OD2-NZ 2.83Å; D37-K46 PolarHBondContact OD2-NZ 3.12Å; L39-K46 HydrophobicContact CD2-CG 3.78Å; L39-K46 HydrophobicContact CG-CG 3.92Å; P43-K46 WeakPolarHBondContact O-CB 3.28Å; P43-K46 PolarHBondContact O-N 2.98Å; P43-K46 VanDerWaalsContact O-N 3.1Å; K46-Q56 PolarHBondContact O-OE1 3Å; K46-I57 PolarHBondContact O-N 3.45Å
47K98Very high96.9Very high87 Ų8761.8 Ų61.838%0.37836%0.355SS..EExtended strand (participates in β ladder)trans-135.2139.7175.8-168.8-177178.3-157.10111.1F45 D49 N54 L55F45-K47 PolarHBondContact O-N 3.14Å; K47-D49 HydrophobicContact CD-CB 4.49Å; K47-D49 WeakPolarHBondContact CE-OD2 3.14Å; K47-D49 IonicContact NZ-OD2 2.74Å; K47-D49 PolarHBondContact NZ-OD2 3.21Å; K47-N54 WeakPolarHBondContact CE-OD1 3.44Å; K47-L55 CarbonylContact C-O 3.6Å; K47-L55 WeakPolarHBondContact CA-O 3.27Å
48Y98.4Very high96.9Very high4 Ų461.8 Ų61.82%0.01635%0.354CS..EExtended strand (participates in β ladder)trans-120.1106.3169.9-171.8-97.1000110.3R50 L53 N54 L55 K149 G150 L151 F154Y48-R50 HydrophobicContact CE1-CB 3.97Å; Y48-R50 HydrophobicContact CE2-CB 4.3Å; Y48-R50 HydrophobicContact CE2-CG 4.31Å; Y48-L53 HydrophobicContact CD1-CB 3.99Å; Y48-L53 HydrophobicContact CD1-CD1 4.25Å; Y48-L53 HydrophobicContact CE1-CB 4.11Å; Y48-L53 HydrophobicContact CE1-CD1 3.91Å; Y48-L53 HydrophobicContact CE1-CG 4.48Å; Y48-N54 CarbonylContact O-C 3.49Å; Y48-N54 WeakPolarHBondContact O-CA 3.4Å; Y48-L55 PolarHBondContact N-O 3.35Å; Y48-L55 PolarHBondContact O-N 3.11Å; Y48-K149 PolarHBondContact OH-O 2.57Å; Y48-G150 WeakPolarHBondContact OH-CA 3.43Å; Y48-L151 HydrophobicContact CD1-CD1 4.13Å; Y48-L151 HydrophobicContact CD2-CD1 4.5Å; Y48-L151 HydrophobicContact CE1-CB 4.41Å; Y48-L151 HydrophobicContact CG-CD1 4.06Å; Y48-F154 HydrophobicContact CD2-CB 3.89Å; Y48-F154 AromaticContact CD2-CD1 3.4Å; Y48-F154 HydrophobicContact CD2-CD1 3.4Å; Y48-F154 AromaticContact CD2-CD2 3.95Å; Y48-F154 HydrophobicContact CD2-CD2 3.95Å; Y48-F154 AromaticContact CD2-CE1 3.76Å; Y48-F154 HydrophobicContact CD2-CE1 3.76Å; Y48-F154 HydrophobicContact CD2-CE2 4.28Å; Y48-F154 AromaticContact CD2-CG 3.47Å; Y48-F154 HydrophobicContact CD2-CG 3.47Å; Y48-F154 VanDerWaalsContact CD2-CG 3.47Å; Y48-F154 HydrophobicContact CD2-CZ 4.17Å; Y48-F154 HydrophobicContact CE2-CB 3.76Å; Y48-F154 HydrophobicContact CE2-CD1 4.16Å; Y48-F154 HydrophobicContact CE2-CD2 4.17Å; Y48-F154 AromaticContact CE2-CG 3.79Å; Y48-F154 HydrophobicContact CE2-CG 3.79Å; Y48-F154 HydrophobicContact CG-CD1 4.12Å; Y48-F154 HydrophobicContact CG-CE1 4.34Å
49D97.1Very high97Very high96 Ų9661.9 Ų61.951%0.51335%0.354SS..EExtended strand (participates in β ladder)trans-124.673.9-176.8-161.8-14.4000110.5K47 L53K47-D49 HydrophobicContact CD-CB 4.49Å; K47-D49 WeakPolarHBondContact CE-OD2 3.14Å; K47-D49 IonicContact NZ-OD2 2.74Å; K47-D49 PolarHBondContact NZ-OD2 3.21Å; D49-L53 CarbonylContact C-O 3.6Å; D49-L53 VanDerWaalsContact CA-O 3.24Å; D49-L53 WeakPolarHBondContact CA-O 3.49Å
50R95.4Very high97Very high139 Ų13965.8 Ų65.853%0.52537%0.371SS..EExtended strand (participates in β ladder)trans-150.8151.2-174.1-56.1-178-170173.94.5110.8Y48 G52 L53Y48-R50 HydrophobicContact CE1-CB 3.97Å; Y48-R50 HydrophobicContact CE2-CB 4.3Å; Y48-R50 HydrophobicContact CE2-CG 4.31Å; R50-G52 PolarHBondContact O-N 2.94Å; R50-L53 PolarHBondContact N-O 3.29Å; R50-L53 VanDerWaalsContact N-O 3.1Å; R50-L53 WeakPolarHBondContact O-CB 3.43Å; R50-L53 PolarHBondContact O-N 2.9Å
51H93.9Very high97.1Very high138 Ų13865.2 Ų65.264%0.63936%0.357SS*.THydrogen-bonded Turntrans53.239.2173.9-55.1-71.1000113.7L53 K149H51-L53 VanDerWaalsContact C-N 3.26Å; H51-L53 PolarHBondContact O-N 3.28Å; H51-K149 HydrophobicContact CB-CB 4.17Å; H51-K149 PolarHBondContact CD2-O 3.4Å; H51-K149 VanDerWaalsContact CD2-O 3.29Å
52G92.6Very high97.3Very high86 Ų8662.3 Ų62.389%0.88733%0.331SS*.THydrogen-bonded Turntrans73.413.2-179.700000114.7R50R50-G52 PolarHBondContact O-N 2.94Å
53L95.9Very high97.3Very high13 Ų1365.4 Ų65.47%0.06835%0.354CS..EExtended strand (participates in β ladder)trans-104.2142.5171.9-56.9-175.4000109.7Y48 D49 R50 H51 L55 M146 K149 L151Y48-L53 HydrophobicContact CD1-CB 3.99Å; Y48-L53 HydrophobicContact CD1-CD1 4.25Å; Y48-L53 HydrophobicContact CE1-CB 4.11Å; Y48-L53 HydrophobicContact CE1-CD1 3.91Å; Y48-L53 HydrophobicContact CE1-CG 4.48Å; D49-L53 CarbonylContact C-O 3.6Å; D49-L53 VanDerWaalsContact CA-O 3.24Å; D49-L53 WeakPolarHBondContact CA-O 3.49Å; R50-L53 PolarHBondContact N-O 3.29Å; R50-L53 VanDerWaalsContact N-O 3.1Å; R50-L53 WeakPolarHBondContact O-CB 3.43Å; R50-L53 PolarHBondContact O-N 2.9Å; H51-L53 VanDerWaalsContact C-N 3.26Å; H51-L53 PolarHBondContact O-N 3.28Å; L53-L55 HydrophobicContact CB-CD1 4.43Å; L53-L55 HydrophobicContact CB-CG 4.36Å; L53-L55 HydrophobicContact CD1-CD1 4.36Å; L53-M146 HydrophobicContact CD1-CE 3.82Å; L53-M146 HydrophobicContact CD2-CE 3.67Å; L53-M146 HydrophobicContact CD2-SD 3.97Å; L53-M146 HydrophobicContact CG-CE 4.28Å; L53-K149 HydrophobicContact CD1-CB 3.73Å; L53-K149 HydrophobicContact CD1-CD 3.82Å; L53-K149 HydrophobicContact CD1-CG 4.44Å; L53-K149 HydrophobicContact CD2-CD 3.74Å; L53-K149 HydrophobicContact CG-CB 4.34Å; L53-K149 HydrophobicContact CG-CD 3.83Å; L53-L151 HydrophobicContact CD1-CB 4.41Å
54N97.2Very high97.3Very high88 Ų8864.1 Ų64.147%0.47135%0.347SS..EExtended strand (participates in β ladder)trans-135.998.5170.6178.515.4000108K47 Y48K47-N54 WeakPolarHBondContact CE-OD1 3.44Å; Y48-N54 CarbonylContact O-C 3.49Å; Y48-N54 WeakPolarHBondContact O-CA 3.4Å
55L98.5Very high97.2Very high4 Ų461 Ų612%0.02132%0.319CS..EExtended strand (participates in β ladder)trans-125.9145.7-171.4-52.7173.1000111.3K47 Y48 L53 A111 R112 D113 L119 M146 L151K47-L55 CarbonylContact C-O 3.6Å; K47-L55 WeakPolarHBondContact CA-O 3.27Å; Y48-L55 PolarHBondContact N-O 3.35Å; Y48-L55 PolarHBondContact O-N 3.11Å; L53-L55 HydrophobicContact CB-CD1 4.43Å; L53-L55 HydrophobicContact CB-CG 4.36Å; L53-L55 HydrophobicContact CD1-CD1 4.36Å; L55-A111 HydrophobicContact CD1-CB 4.12Å; L55-R112 CarbonylContact C-O 3.54Å; L55-R112 WeakPolarHBondContact CA-O 3.45Å; L55-R112 WeakPolarHBondContact CB-O 3.42Å; L55-D113 HydrophobicContact CD2-CB 4.19Å; L55-L119 HydrophobicContact CD2-CD1 3.78Å; L55-M146 HydrophobicContact CD1-CE 3.41Å; L55-M146 VanDerWaalsContact CD1-CE 3.41Å; L55-M146 HydrophobicContact CD2-CE 3.78Å; L55-M146 HydrophobicContact CG-CE 4.11Å; L55-L151 HydrophobicContact CD1-CD1 3.97Å; L55-L151 HydrophobicContact CD1-CD2 3.6Å; L55-L151 HydrophobicContact CD1-CG 4.42Å
56Q98.5Very high97.1Very high109 Ų10962.7 Ų62.751%0.50933%0.33SS..EExtended strand (participates in β ladder)trans-91.1137.2166.2-64.6-65.4-17.600109.4K46 A111 R112K46-Q56 PolarHBondContact O-OE1 3Å; Q56-A111 CarbonylContact O-C 3.57Å; Q56-A111 WeakPolarHBondContact O-CA 3.36Å; Q56-R112 PolarHBondContact N-O 3.17Å; Q56-R112 PolarHBondContact O-N 3.21Å
57I98.6Very high97Very high5 Ų564.3 Ų64.33%0.02635%0.348CS..EExtended strand (participates in β ladder)trans-111124.9175.9-48.2-57.9000109.2L39 K46 L109 L110 A111 L151 F154 L155 I158L39-I57 HydrophobicContact CD2-CB 4.45Å; L39-I57 HydrophobicContact CD2-CG2 3.96Å; K46-I57 PolarHBondContact O-N 3.45Å; I57-L109 HydrophobicContact CG2-CD1 3.46Å; I57-L109 VanDerWaalsContact CG2-CD1 3.46Å; I57-L109 HydrophobicContact CG2-CD2 4.39Å; I57-L109 HydrophobicContact CG2-CG 3.8Å; I57-L110 VanDerWaalsContact CA-O 3.29Å; I57-L110 WeakPolarHBondContact CA-O 3.43Å; I57-A111 HydrophobicContact CD1-CB 3.48Å; I57-A111 VanDerWaalsContact CD1-CB 3.48Å; I57-L151 HydrophobicContact CD1-CD1 4.45Å; I57-F154 HydrophobicContact CG1-CE1 4.01Å; I57-L155 HydrophobicContact CD1-CD2 4.25Å; I57-L155 HydrophobicContact CG2-CD2 4.47Å; I57-I158 HydrophobicContact CG2-CD1 4Å
58E97.8Very high96.9Very high43 Ų4366.3 Ų66.320%0.20136%0.362CS..EExtended strand (participates in β ladder)trans-121.5146.3175.362.9177.3-177.800110.9K60 L109 L110 R112E58-K60 VanDerWaalsContact OE2-CE 3.25Å; E58-K60 WeakPolarHBondContact OE2-CE 3.35Å; E58-K60 IonicContact OE2-NZ 3.77Å; E58-K60 PolarHBondContact OE2-NZ 3.48Å; E58-L109 CarbonylContact O-C 3.45Å; E58-L109 WeakPolarHBondContact O-CA 3.26Å; E58-L110 HydrophobicContact CG-CB 3.76Å; E58-L110 HydrophobicContact CG-CD1 4.31Å; E58-L110 PolarHBondContact N-O 3.27Å; E58-L110 PolarHBondContact O-N 3.48Å; E58-L110 WeakPolarHBondContact OE1-CD1 3.39Å; E58-R112 IonicContact OE1-CZ 2.65Å; E58-R112 IonicContact OE1-NE 3.37Å; E58-R112 PolarHBondContact OE1-NE 3.41Å; E58-R112 IonicContact OE1-NH2 2.72Å; E58-R112 PolarHBondContact OE1-NH2 3.03Å; E58-R112 VanDerWaalsContact OE1-NH2 3.11Å
59C98.5Very high96.9Very high6 Ų666.5 Ų66.54%0.04137%0.365CS..EExtended strand (participates in β ladder)trans-117123.7171.6-170.60000109L39 Y108 L109L39-C59 HydrophobicContact CB-CB 3.68Å; L39-C59 HydrophobicContact CD2-CB 4.34Å; C59-Y108 CarbonylContact C-O 3.58Å; C59-Y108 VanDerWaalsContact CA-O 3.27Å; C59-Y108 WeakPolarHBondContact CA-O 3.46Å; C59-L109 HydrophobicContact CB-CD1 4.05Å
60K98Very high96.9Very high81 Ų8162.2 Ų62.235%0.35234%0.342SS..EExtended strand (participates in β ladder)trans-145149.7-172.7-78.4-176.2175.41630111.8E58 L65 W107 Y108E58-K60 VanDerWaalsContact OE2-CE 3.25Å; E58-K60 WeakPolarHBondContact OE2-CE 3.35Å; E58-K60 IonicContact OE2-NZ 3.77Å; E58-K60 PolarHBondContact OE2-NZ 3.48Å; K60-L65 HydrophobicContact CB-CD2 3.7Å; K60-L65 HydrophobicContact CB-CG 4.25Å; K60-L65 HydrophobicContact CD-CD2 3.76Å; K60-L65 HydrophobicContact CG-CD2 4.35Å; K60-W107 VanDerWaalsContact C-CE3 3.48Å; K60-Y108 PolarHBondContact N-O 2.95Å; K60-Y108 PolarHBondContact O-N 3.38Å
61R98.3Very high97.1Very high46 Ų4659 Ų5917%0.17433%0.333CS..EExtended strand (participates in β ladder)trans-65.9145.2164.8-73.8-74.4-169.1174.4-15.1110.1N33 T63 S64 L65 E104 R105 W107N33-R61 VanDerWaalsContact C-NH2 3.28Å; N33-R61 VanDerWaalsContact CB-NH2 3.26Å; N33-R61 PolarHBondContact O-NH2 2.93Å; N33-R61 PolarHBondContact OD1-NH2 3.34Å; R61-T63 WeakPolarHBondContact CB-OG1 3.47Å; R61-T63 PolarHBondContact O-N 3.09Å; R61-S64 PolarHBondContact N-OG 3.05Å; R61-S64 PolarHBondContact O-N 3.42Å; R61-S64 PolarHBondContact O-OG 3.19Å; R61-L65 PolarHBondContact O-N 3.04Å; R61-E104 PolarHBondContact NH1-O 3.37Å; R61-R105 PolarHBondContact NH1-O 3.41Å; R61-W107 HydrophobicContact CG-CD2 4.33Å; R61-W107 HydrophobicContact CG-CE3 4.17Å; R61-W107 HydrophobicContact CG-CH2 3.7Å; R61-W107 HydrophobicContact CG-CZ2 3.91Å; R61-W107 HydrophobicContact CG-CZ3 3.85Å; R61-W107 VanDerWaalsContact CZ-CE2 3.44Å; R61-W107 VanDerWaalsContact NH2-NE1 3.2Å
62V98.3Very high97.3Very high12 Ų1254.7 Ų54.77%0.07331%0.311CS..G310 helixtrans-55.4-36.7172.571.50000112.1S64 L65 V70 D103 A106 Y108V62-S64 PolarHBondContact O-N 3.23Å; V62-S64 VanDerWaalsContact O-N 3.13Å; V62-L65 WeakPolarHBondContact O-CB 3.32Å; V62-L65 PolarHBondContact O-N 2.98Å; V62-V70 HydrophobicContact CG2-CG1 4.26Å; V62-V70 HydrophobicContact CG2-CG2 3.76Å; V62-D103 WeakPolarHBondContact CG1-O 3.42Å; V62-A106 HydrophobicContact CB-CB 4.07Å; V62-A106 HydrophobicContact CG1-CB 4.01Å; V62-A106 PolarHBondContact N-O 3.31Å; V62-Y108 HydrophobicContact CB-CD2 4.11Å; V62-Y108 HydrophobicContact CB-CE2 3.9Å; V62-Y108 HydrophobicContact CG2-CD2 4.41Å; V62-Y108 HydrophobicContact CG2-CE2 3.87Å
63T97.3Very high97.6Very high107 Ų10750.6 Ų50.666%0.65627%0.269SS*.G310 helixtrans-65-16.1177.855.60000113.9R61 E104R61-T63 WeakPolarHBondContact CB-OG1 3.47Å; R61-T63 PolarHBondContact O-N 3.09Å; T63-E104 HydrophobicContact CG2-CB 4.2Å
64S97.1Very high97.8Very high69 Ų6950.1 Ų50.148%0.48327%0.266SS..G310 helixtrans-104.2-1.4176.170.90000113.5R61 V62R61-S64 PolarHBondContact N-OG 3.05Å; R61-S64 PolarHBondContact O-N 3.42Å; R61-S64 PolarHBondContact O-OG 3.19Å; V62-S64 PolarHBondContact O-N 3.23Å; V62-S64 VanDerWaalsContact O-N 3.13Å
65L95.8Very high97.8Very high19 Ų1949.5 Ų49.510%0.09926%0.26CS..SBendtrans-86.5150.2178.1-70.3-176.9000111.8K60 R61 V62 V70 Y108 L110K60-L65 HydrophobicContact CB-CD2 3.7Å; K60-L65 HydrophobicContact CB-CG 4.25Å; K60-L65 HydrophobicContact CD-CD2 3.76Å; K60-L65 HydrophobicContact CG-CD2 4.35Å; R61-L65 PolarHBondContact O-N 3.04Å; V62-L65 WeakPolarHBondContact O-CB 3.32Å; V62-L65 PolarHBondContact O-N 2.98Å; L65-V70 HydrophobicContact CB-CG2 4Å; L65-V70 HydrophobicContact CD1-CG2 4.08Å; L65-Y108 HydrophobicContact CD1-CD1 4.19Å; L65-Y108 HydrophobicContact CD1-CD2 3.69Å; L65-Y108 HydrophobicContact CD1-CE2 4.41Å; L65-Y108 HydrophobicContact CD1-CG 3.57Å; L65-L110 HydrophobicContact CD1-CD1 4.01Å; L65-L110 HydrophobicContact CD2-CD1 3.44Å; L65-L110 VanDerWaalsContact CD2-CD1 3.44Å; L65-L110 HydrophobicContact CG-CD1 4.4Å
66N94.7Very high97.8Very high97 Ų9749.8 Ų49.852%0.51926%0.262SS..  trans-62.2128.2164.2-178.7-26.1000108.5L68 A69 V70N66-L68 PolarHBondContact O-N 3.42Å; N66-L68 VanDerWaalsContact O-N 3.09Å; N66-L68 WeakPolarHBondContact OD1-CB 3.46Å; N66-L68 PolarHBondContact OD1-N 3.48Å; N66-A69 WeakPolarHBondContact O-CA 3.07Å; N66-A69 WeakPolarHBondContact O-CB 3.39Å; N66-A69 PolarHBondContact O-N 2.96Å; N66-V70 PolarHBondContact O-N 3.34Å
67P96.6Very high97.9Very high101 Ų10144.6 Ų44.666%0.65624%0.238SC*.Hα-helixtrans-51.8-32.8177.2-29.135.9000114.1A69 V70 E71P67-A69 VanDerWaalsContact C-N 3.27Å; P67-A69 PolarHBondContact O-N 3.33Å; P67-V70 PolarHBondContact O-N 2.85Å; P67-E71 PolarHBondContact O-N 3.18Å
68L97.1Very high97.9Very high130 Ų13047.8 Ų47.868%0.68125%0.249SC*.Hα-helixtrans-64.9-29.9175.9-62.6178.4000113N66 W72N66-L68 PolarHBondContact O-N 3.42Å; N66-L68 VanDerWaalsContact O-N 3.09Å; N66-L68 WeakPolarHBondContact OD1-CB 3.46Å; N66-L68 PolarHBondContact OD1-N 3.48Å; L68-W72 WeakPolarHBondContact O-CB 3.33Å; L68-W72 PolarHBondContact O-N 3.49Å
69A97.4Very high97.9Very high8 Ų849.7 Ų49.77%0.06627%0.272CS..Hα-helixtrans-72.9-35.5175.100000111.5N66 P67 A73N66-A69 WeakPolarHBondContact O-CA 3.07Å; N66-A69 WeakPolarHBondContact O-CB 3.39Å; N66-A69 PolarHBondContact O-N 2.96Å; P67-A69 VanDerWaalsContact C-N 3.27Å; P67-A69 PolarHBondContact O-N 3.33Å; A69-A73 WeakPolarHBondContact O-CB 3.43Å; A69-A73 PolarHBondContact O-N 2.92Å
70V98.2Very high97.9Very high5 Ų551.4 Ų51.43%0.0328%0.281CS..Hα-helixtrans-69-41.2174.7-173.30000110.2V62 L65 N66 P67 A73 F74V62-V70 HydrophobicContact CG2-CG1 4.26Å; V62-V70 HydrophobicContact CG2-CG2 3.76Å; L65-V70 HydrophobicContact CB-CG2 4Å; L65-V70 HydrophobicContact CD1-CG2 4.08Å; N66-V70 PolarHBondContact O-N 3.34Å; P67-V70 PolarHBondContact O-N 2.85Å; V70-A73 WeakPolarHBondContact O-CB 3.23Å; V70-A73 PolarHBondContact O-N 2.96Å; V70-F74 PolarHBondContact O-N 2.82Å
71E98.5Very high98Very high73 Ų7348.6 Ų48.634%0.34127%0.27SS..Hα-helixtrans-61.1-46.5174.2-171.859.2-151.900111.8P67 A73 F74 E75 R98P67-E71 PolarHBondContact O-N 3.18Å; E71-A73 VanDerWaalsContact C-N 3.29Å; E71-A73 PolarHBondContact O-N 2.89Å; E71-F74 WeakPolarHBondContact O-CB 3.36Å; E71-F74 PolarHBondContact O-N 3.08Å; E71-E75 PolarHBondContact O-N 2.87Å; E71-R98 IonicContact OE1-CZ 3.75Å; E71-R98 IonicContact OE1-NH1 2.73Å; E71-R98 PolarHBondContact OE1-NH1 2.84Å; E71-R98 IonicContact OE1-NH2 3.35Å; E71-R98 PolarHBondContact OE1-NH2 3.2Å; E71-R98 IonicContact OE2-CZ 3.77Å; E71-R98 IonicContact OE2-NH1 3.25Å; E71-R98 PolarHBondContact OE2-NH1 3.47Å; E71-R98 IonicContact OE2-NH2 2.79Å
72W98.7Very high98Very high47 Ų4748.9 Ų48.918%0.17827%0.273CS..Hα-helixtrans-57.8-42.5173.8164.683.5000112L68 F74 E75 L76 L110 P118 F121 E143L68-W72 WeakPolarHBondContact O-CB 3.33Å; L68-W72 PolarHBondContact O-N 3.49Å; W72-F74 VanDerWaalsContact C-N 3.33Å; W72-F74 PolarHBondContact O-N 3.4Å; W72-E75 PolarHBondContact O-N 2.88Å; W72-L76 HydrophobicContact CH2-CD2 3.86Å; W72-L76 HydrophobicContact CZ2-CD2 3.6Å; W72-L76 WeakPolarHBondContact O-CB 3.26Å; W72-L76 PolarHBondContact O-N 2.93Å; W72-L110 HydrophobicContact CZ3-CD2 3.95Å; W72-P118 HydrophobicContact CD2-CB 3.82Å; W72-P118 HydrophobicContact CD2-CG 3.49Å; W72-P118 VanDerWaalsContact CD2-CG 3.49Å; W72-P118 HydrophobicContact CE3-CB 3.59Å; W72-P118 HydrophobicContact CE3-CG 3.69Å; W72-P118 HydrophobicContact CG-CG 3.86Å; W72-P118 HydrophobicContact CH2-CB 3.73Å; W72-P118 HydrophobicContact CH2-CG 4.46Å; W72-P118 VanDerWaalsContact CZ2-C 3.41Å; W72-P118 HydrophobicContact CZ2-CB 3.93Å; W72-P118 HydrophobicContact CZ2-CG 4.28Å; W72-P118 VanDerWaalsContact CZ2-O 3.25Å; W72-P118 WeakPolarHBondContact CZ2-O 3.07Å; W72-P118 HydrophobicContact CZ3-CB 3.57Å; W72-P118 HydrophobicContact CZ3-CG 4.2Å; W72-F121 HydrophobicContact CH2-CB 4.37Å; W72-F121 AromaticContact CH2-CD1 3.93Å; W72-F121 HydrophobicContact CH2-CD1 3.93Å; W72-F121 HydrophobicContact CZ3-CB 4.03Å; W72-F121 AromaticContact CZ3-CD1 3.66Å; W72-F121 HydrophobicContact CZ3-CD1 3.66Å; W72-F121 HydrophobicContact CZ3-CG 4.19Å; W72-E143 HydrophobicContact CZ2-CG 4.27Å; W72-E143 PolarHBondContact NE1-OE1 3.46Å; W72-E143 VanDerWaalsContact NE1-OE1 3.12Å
73A98.8Very high98Very high0 Ų052.4 Ų52.40%029%0.294CS..Hα-helixtrans-63.8-40.6178.400000111.4A69 V70 E71 T77 M101 Y108 F121A69-A73 WeakPolarHBondContact O-CB 3.43Å; A69-A73 PolarHBondContact O-N 2.92Å; V70-A73 WeakPolarHBondContact O-CB 3.23Å; V70-A73 PolarHBondContact O-N 2.96Å; E71-A73 VanDerWaalsContact C-N 3.29Å; E71-A73 PolarHBondContact O-N 2.89Å; A73-T77 WeakPolarHBondContact O-CB 3.42Å; A73-T77 PolarHBondContact O-N 2.92Å; A73-T77 PolarHBondContact O-OG1 2.99Å; A73-M101 HydrophobicContact CB-CE 3.83Å; A73-Y108 HydrophobicContact CB-CE1 4.04Å; A73-F121 HydrophobicContact CB-CD1 3.74Å; A73-F121 HydrophobicContact CB-CD2 4.2Å; A73-F121 HydrophobicContact CB-CE1 3.53Å; A73-F121 HydrophobicContact CB-CE2 4.06Å; A73-F121 HydrophobicContact CB-CG 4.08Å; A73-F121 HydrophobicContact CB-CZ 3.73Å; A73-F121 VanDerWaalsContact O-CE1 3.28Å; A73-F121 WeakPolarHBondContact O-CE1 3.47Å; A73-F121 WeakPolarHBondContact O-CZ 3.39Å
74F98.8Very high98Very high2 Ų248.7 Ų48.71%0.00927%0.271CS..Hα-helixtrans-62.2-51.2174.5171.3-93.1000111.4V70 E71 W72 L76 T77 R78 W92 E94 K97 R98 M101V70-F74 PolarHBondContact O-N 2.82Å; E71-F74 WeakPolarHBondContact O-CB 3.36Å; E71-F74 PolarHBondContact O-N 3.08Å; W72-F74 VanDerWaalsContact C-N 3.33Å; W72-F74 PolarHBondContact O-N 3.4Å; F74-L76 VanDerWaalsContact C-N 3.31Å; F74-L76 PolarHBondContact O-N 3.06Å; F74-T77 CarbonylContact O-C 3.56Å; F74-T77 WeakPolarHBondContact O-CA 3.11Å; F74-T77 WeakPolarHBondContact O-CB 3.41Å; F74-T77 PolarHBondContact O-N 2.97Å; F74-R78 HydrophobicContact CE1-CB 4.42Å; F74-R78 HydrophobicContact CZ-CB 4.49Å; F74-R78 PolarHBondContact O-N 2.87Å; F74-W92 HydrophobicContact CE2-CH2 4.3Å; F74-W92 AromaticContact CE2-CZ2 3.84Å; F74-W92 HydrophobicContact CE2-CZ2 3.84Å; F74-W92 AromaticContact CZ-CZ2 3.8Å; F74-W92 HydrophobicContact CZ-CZ2 3.8Å; F74-E94 HydrophobicContact CE1-CG 4.44Å; F74-E94 HydrophobicContact CE2-CG 4.4Å; F74-E94 HydrophobicContact CZ-CB 4.39Å; F74-E94 HydrophobicContact CZ-CG 3.67Å; F74-K97 HydrophobicContact CD2-CG 4.28Å; F74-K97 HydrophobicContact CE2-CB 4.23Å; F74-K97 HydrophobicContact CE2-CG 4.07Å; F74-R98 HydrophobicContact CD1-CG 4.34Å; F74-R98 VanDerWaalsContact CD1-NH2 3.26Å; F74-R98 HydrophobicContact CD2-CG 3.52Å; F74-R98 HydrophobicContact CE1-CG 4.26Å; F74-R98 HydrophobicContact CE2-CG 3.41Å; F74-R98 VanDerWaalsContact CE2-CG 3.41Å; F74-R98 HydrophobicContact CG-CG 4.01Å; F74-R98 HydrophobicContact CZ-CG 3.82Å; F74-M101 HydrophobicContact CB-CE 4.38Å; F74-M101 HydrophobicContact CB-SD 4.11Å; F74-M101 HydrophobicContact CD2-SD 4.04Å
75E98.8Very high98.1Very high75 Ų7546.9 Ų46.935%0.3525%0.253SS..Hα-helixtrans-63.1-37.5-179.1-71.8-57.9142.500112E71 W72 R78 A79 R98E71-E75 PolarHBondContact O-N 2.87Å; W72-E75 PolarHBondContact O-N 2.88Å; E75-R78 PolarHBondContact O-N 2.87Å; E75-A79 WeakPolarHBondContact O-CB 3.43Å; E75-A79 PolarHBondContact O-N 3.13Å; E75-R98 IonicContact OE1-NH2 2.69Å; E75-R98 PolarHBondContact OE1-NH2 3.37Å
76L98.9Very high98.2Very high11 Ų1151 Ų516%0.05827%0.272CS..Hα-helixtrans-64.3-40.3172.7-178.861.5000111.8W72 F74 N80 F121 Q141 E143W72-L76 HydrophobicContact CH2-CD2 3.86Å; W72-L76 HydrophobicContact CZ2-CD2 3.6Å; W72-L76 WeakPolarHBondContact O-CB 3.26Å; W72-L76 PolarHBondContact O-N 2.93Å; F74-L76 VanDerWaalsContact C-N 3.31Å; F74-L76 PolarHBondContact O-N 3.06Å; L76-N80 WeakPolarHBondContact O-CB 3.28Å; L76-N80 PolarHBondContact O-N 3.05Å; L76-N80 VanDerWaalsContact O-N 3.11Å; L76-N80 PolarHBondContact O-ND2 3.37Å; L76-F121 HydrophobicContact CD2-CD1 4.24Å; L76-F121 HydrophobicContact CD2-CE1 4.28Å; L76-Q141 HydrophobicContact CD2-CB 3.92Å; L76-Q141 HydrophobicContact CG-CB 4.06Å; L76-E143 HydrophobicContact CD1-CG 4.49Å; L76-E143 HydrophobicContact CD2-CG 4.48Å
77T98.9Very high98.3Very high0 Ų052.3 Ų52.30%028%0.275CS..Hα-helixtrans-63.3-47.8175.4-55.20000110.5A73 F74 A79 N80 M81 W92 F121 E139A73-T77 WeakPolarHBondContact O-CB 3.42Å; A73-T77 PolarHBondContact O-N 2.92Å; A73-T77 PolarHBondContact O-OG1 2.99Å; F74-T77 CarbonylContact O-C 3.56Å; F74-T77 WeakPolarHBondContact O-CA 3.11Å; F74-T77 WeakPolarHBondContact O-CB 3.41Å; F74-T77 PolarHBondContact O-N 2.97Å; T77-A79 PolarHBondContact O-N 2.84Å; T77-N80 PolarHBondContact O-N 3.44Å; T77-M81 HydrophobicContact CG2-CB 4.4Å; T77-M81 HydrophobicContact CG2-CG 4.15Å; T77-M81 WeakPolarHBondContact O-CA 3.36Å; T77-M81 WeakPolarHBondContact O-CB 3.3Å; T77-M81 WeakPolarHBondContact O-CG 3.49Å; T77-M81 PolarHBondContact O-N 2.92Å; T77-W92 HydrophobicContact CG2-CH2 4.31Å; T77-F121 VanDerWaalsContact OG1-CZ 3.3Å; T77-F121 WeakPolarHBondContact OG1-CZ 3.4Å; T77-E139 HydrophobicContact CG2-CG 4.27Å
78R98.8Very high98.3Very high71 Ų7148.2 Ų48.227%0.26825%0.249SC..Hα-helixtrans-54.8-54175.8-176.8-173.1-172.2145.813111F74 E75 N80 M81 Q82 W92 E94F74-R78 HydrophobicContact CE1-CB 4.42Å; F74-R78 HydrophobicContact CZ-CB 4.49Å; F74-R78 PolarHBondContact O-N 2.87Å; E75-R78 PolarHBondContact O-N 2.87Å; R78-N80 PolarHBondContact O-N 2.91Å; R78-M81 PolarHBondContact O-N 2.73Å; R78-Q82 HydrophobicContact CG-CB 4.22Å; R78-Q82 VanDerWaalsContact NE-OE1 3.09Å; R78-Q82 WeakPolarHBondContact O-CB 3.47Å; R78-Q82 PolarHBondContact O-N 2.98Å; R78-W92 HydrophobicContact CB-CH2 3.96Å; R78-W92 HydrophobicContact CB-CZ2 3.6Å; R78-W92 HydrophobicContact CG-CH2 4.42Å; R78-W92 HydrophobicContact CG-CZ2 3.69Å; R78-E94 IonicContact CZ-OE2 2.96Å; R78-E94 IonicContact NH1-OE1 3.22Å; R78-E94 IonicContact NH1-OE2 2.94Å; R78-E94 PolarHBondContact NH1-OE2 3.11Å; R78-E94 IonicContact NH2-OE2 2.92Å; R78-E94 PolarHBondContact NH2-OE2 2.99Å
79A98.7Very high98.1Very high83 Ų8346.8 Ų46.869%0.68624%0.238SC*.Hα-helixtrans-58.1-34.4-178.900000112.9E75 T77E75-A79 WeakPolarHBondContact O-CB 3.43Å; E75-A79 PolarHBondContact O-N 3.13Å; T77-A79 PolarHBondContact O-N 2.84Å
80N98.8Very high98.1Very high42 Ų4251.1 Ų51.123%0.22525%0.253CS..Hα-helixtrans-88.7-30.7-177.7-65.8-21000113.9L76 T77 R78 Q141 R147L76-N80 WeakPolarHBondContact O-CB 3.28Å; L76-N80 PolarHBondContact O-N 3.05Å; L76-N80 VanDerWaalsContact O-N 3.11Å; L76-N80 PolarHBondContact O-ND2 3.37Å; T77-N80 PolarHBondContact O-N 3.44Å; R78-N80 PolarHBondContact O-N 2.91Å; N80-Q141 VanDerWaalsContact CB-OE1 3.3Å; N80-Q141 PolarHBondContact ND2-OE1 3.47Å; N80-R147 PolarHBondContact ND2-NH2 2.93Å; N80-R147 VanDerWaalsContact ND2-NH2 3.11Å; N80-R147 PolarHBondContact OD1-NH2 3.47Å
81M98.6Very high98Very high23 Ų2352.1 Ų52.111%0.11327%0.265CS..Hα-helixtrans-120.2-19.5-163-56-58.2-64.200114.2T77 R78 T83 L84 Y85 W92 F176T77-M81 HydrophobicContact CG2-CB 4.4Å; T77-M81 HydrophobicContact CG2-CG 4.15Å; T77-M81 WeakPolarHBondContact O-CA 3.36Å; T77-M81 WeakPolarHBondContact O-CB 3.3Å; T77-M81 WeakPolarHBondContact O-CG 3.49Å; T77-M81 PolarHBondContact O-N 2.92Å; R78-M81 PolarHBondContact O-N 2.73Å; M81-T83 PolarHBondContact O-N 3.39Å; M81-L84 HydrophobicContact CE-CD1 3.85Å; M81-L84 WeakPolarHBondContact O-CB 3.41Å; M81-L84 PolarHBondContact O-N 3.48Å; M81-L84 HydrophobicContact SD-CD1 3.94Å; M81-Y85 HydrophobicContact CB-CD2 3.77Å; M81-Y85 HydrophobicContact CB-CE2 3.88Å; M81-Y85 HydrophobicContact CE-CE2 4.46Å; M81-Y85 WeakPolarHBondContact O-CD2 3.33Å; M81-Y85 PolarHBondContact O-N 3.11Å; M81-W92 HydrophobicContact CB-CZ3 4.46Å; M81-F176 HydrophobicContact CE-CD2 4.19Å; M81-F176 HydrophobicContact CE-CE2 4.37Å
82Q98.5Very high98Very high52 Ų5250.3 Ų50.324%0.24326%0.255CS..Hα-helixtrans-51.2-51.9-173.6173.7171.8-3.700112.2R78 L84 Y85 E86 W92R78-Q82 HydrophobicContact CG-CB 4.22Å; R78-Q82 VanDerWaalsContact NE-OE1 3.09Å; R78-Q82 WeakPolarHBondContact O-CB 3.47Å; R78-Q82 PolarHBondContact O-N 2.98Å; Q82-L84 VanDerWaalsContact C-N 3.31Å; Q82-L84 PolarHBondContact O-N 2.84Å; Q82-Y85 PolarHBondContact O-N 3.06Å; Q82-E86 HydrophobicContact CG-CG 4.43Å; Q82-E86 VanDerWaalsContact CG-OE1 3.29Å; Q82-E86 WeakPolarHBondContact CG-OE1 3.47Å; Q82-E86 PolarHBondContact NE2-OE1 3.23Å; Q82-E86 WeakPolarHBondContact O-CG 3.35Å; Q82-E86 PolarHBondContact O-N 3.23Å; Q82-W92 HydrophobicContact CB-CD2 3.99Å; Q82-W92 HydrophobicContact CB-CE3 4.26Å; Q82-W92 HydrophobicContact CB-CG 4.16Å; Q82-W92 HydrophobicContact CG-CB 3.94Å; Q82-W92 HydrophobicContact CG-CD2 4.04Å; Q82-W92 HydrophobicContact CG-CG 3.67Å
83T98.6Very high98Very high85 Ų8553.1 Ų53.152%0.52127%0.268SS..Hα-helixtrans-63.2-35.4179-56.40000113M81 E86 Q87M81-T83 PolarHBondContact O-N 3.39Å; T83-E86 PolarHBondContact O-N 3.05Å; T83-Q87 VanDerWaalsContact O-CG 3.25Å; T83-Q87 WeakPolarHBondContact O-CG 3.48Å; T83-Q87 PolarHBondContact O-N 3.35Å; T83-Q87 VanDerWaalsContact O-N 3.12Å
84L98.4Very high98Very high30 Ų3056.2 Ų56.216%0.15728%0.283CS..Hα-helixtrans-68.2-39.8178.1-63.3173000111.2M81 Q82 Q87 S88 F176 H178 N179M81-L84 HydrophobicContact CE-CD1 3.85Å; M81-L84 WeakPolarHBondContact O-CB 3.41Å; M81-L84 PolarHBondContact O-N 3.48Å; M81-L84 HydrophobicContact SD-CD1 3.94Å; Q82-L84 VanDerWaalsContact C-N 3.31Å; Q82-L84 PolarHBondContact O-N 2.84Å; L84-Q87 PolarHBondContact O-N 3.41Å; L84-S88 PolarHBondContact O-N 2.82Å; L84-F176 HydrophobicContact CB-CD2 3.89Å; L84-F176 HydrophobicContact CB-CE2 4.26Å; L84-H178 PolarHBondContact O-NE2 3.1Å; L84-N179 HydrophobicContact CD1-CB 3.95Å; L84-N179 VanDerWaalsContact CD1-ND2 3.34Å; L84-N179 WeakPolarHBondContact CD1-ND2 3.41Å; L84-N179 HydrophobicContact CD2-CB 4.39Å
85Y98.3Very high98Very high31 Ų3163.7 Ų63.712%0.12231%0.311CS..Hα-helixtrans-65.3-44.2173.5-89.8-82.9000111.8M81 Q82 Q87 S88 W90 G91 W92 K97 F176M81-Y85 HydrophobicContact CB-CD2 3.77Å; M81-Y85 HydrophobicContact CB-CE2 3.88Å; M81-Y85 HydrophobicContact CE-CE2 4.46Å; M81-Y85 WeakPolarHBondContact O-CD2 3.33Å; M81-Y85 PolarHBondContact O-N 3.11Å; Q82-Y85 PolarHBondContact O-N 3.06Å; Y85-Q87 PolarHBondContact O-N 2.89Å; Y85-S88 WeakPolarHBondContact O-CB 3.44Å; Y85-S88 PolarHBondContact O-N 3.4Å; Y85-S88 PolarHBondContact O-OG 3.32Å; Y85-W90 HydrophobicContact CD1-CB 4.45Å; Y85-W90 HydrophobicContact CD1-CE3 4.25Å; Y85-W90 AromaticContact CE1-CE3 3.72Å; Y85-W90 HydrophobicContact CE1-CE3 3.72Å; Y85-W90 HydrophobicContact CE1-CZ3 4.28Å; Y85-G91 CarbonylContact O-C 3.48Å; Y85-G91 WeakPolarHBondContact O-CA 3.34Å; Y85-G91 PolarHBondContact O-N 3.06Å; Y85-W92 AromaticContact CD2-CE3 3.7Å; Y85-W92 HydrophobicContact CD2-CE3 3.7Å; Y85-W92 AromaticContact CD2-CZ3 3.85Å; Y85-W92 HydrophobicContact CD2-CZ3 3.85Å; Y85-W92 HydrophobicContact CE2-CE3 4.41Å; Y85-W92 HydrophobicContact CE2-CZ3 4.17Å; Y85-W92 AromaticContact CG-CE3 3.93Å; Y85-W92 HydrophobicContact CG-CE3 3.93Å; Y85-W92 HydrophobicContact CG-CZ3 4.49Å; Y85-K97 PolarHBondContact OH-NZ 3.05Å; Y85-F176 HydrophobicContact CD1-CE2 4.11Å; Y85-F176 AromaticContact CD1-CZ 3.74Å; Y85-F176 HydrophobicContact CD1-CZ 3.74Å; Y85-F176 AromaticContact CD2-CE2 3.91Å; Y85-F176 HydrophobicContact CD2-CE2 3.91Å; Y85-F176 HydrophobicContact CD2-CZ 4.38Å; Y85-F176 HydrophobicContact CE1-CE2 4.21Å; Y85-F176 AromaticContact CE1-CZ 3.85Å; Y85-F176 HydrophobicContact CE1-CZ 3.85Å; Y85-F176 AromaticContact CE2-CE2 4Å; Y85-F176 HydrophobicContact CE2-CE2 4Å; Y85-F176 HydrophobicContact CE2-CZ 4.47Å; Y85-F176 AromaticContact CG-CE2 3.94Å; Y85-F176 HydrophobicContact CG-CE2 3.94Å; Y85-F176 HydrophobicContact CG-CZ 4Å
86E98.3Very high98Very high105 Ų10564.4 Ų64.449%0.49131%0.314SS..Hα-helixtrans-61.2-27.6176.6-73.1166.8173.600113.2Q82 T83 W92Q82-E86 HydrophobicContact CG-CG 4.43Å; Q82-E86 VanDerWaalsContact CG-OE1 3.29Å; Q82-E86 WeakPolarHBondContact CG-OE1 3.47Å; Q82-E86 PolarHBondContact NE2-OE1 3.23Å; Q82-E86 WeakPolarHBondContact O-CG 3.35Å; Q82-E86 PolarHBondContact O-N 3.23Å; T83-E86 PolarHBondContact O-N 3.05Å; E86-W92 HydrophobicContact CG-CB 3.85Å
87Q96.8Very high97.9Very high125 Ų12564.5 Ų64.558%0.58431%0.314SS*.THydrogen-bonded Turntrans-84.8-7.7174.8-70.4170.51.600113.8T83 L84 Y85 H178T83-Q87 VanDerWaalsContact O-CG 3.25Å; T83-Q87 WeakPolarHBondContact O-CG 3.48Å; T83-Q87 PolarHBondContact O-N 3.35Å; T83-Q87 VanDerWaalsContact O-N 3.12Å; L84-Q87 PolarHBondContact O-N 3.41Å; Y85-Q87 PolarHBondContact O-N 2.89Å; Q87-H178 PolarHBondContact OE1-CD2 3.03Å
88S96.3Very high97.9Very high14 Ų1467.1 Ų67.110%0.09832%0.324CS..SBendtrans-96.8168.3178.876.30000111.9L84 Y85 W90 G91 S210L84-S88 PolarHBondContact O-N 2.82Å; Y85-S88 WeakPolarHBondContact O-CB 3.44Å; Y85-S88 PolarHBondContact O-N 3.4Å; Y85-S88 PolarHBondContact O-OG 3.32Å; S88-W90 PolarHBondContact O-N 3.28Å; S88-W90 VanDerWaalsContact O-N 3.09Å; S88-W90 PolarHBondContact OG-N 3.11Å; S88-G91 PolarHBondContact O-N 3.48Å; S88-S210 WeakPolarHBondContact CB-OG 3.46Å
89E94.2Very high97.9Very high100 Ų10068.7 Ų68.747%0.46734%0.335SS..THydrogen-bonded Turntrans-61.5-11.7171.358.4-95.9-145.800114.6C209 S210 Y211E89-C209 WeakPolarHBondContact OE1-CA 3.5Å; E89-S210 PolarHBondContact OE1-N 2.86Å; E89-S210 VanDerWaalsContact OE1-N 3.15Å; E89-S210 WeakPolarHBondContact OE2-CB 3.47Å; E89-S210 PolarHBondContact OE2-N 3.17Å; E89-S210 VanDerWaalsContact OE2-N 3.1Å; E89-S210 PolarHBondContact OE2-OG 3.25Å; E89-Y211 VanDerWaalsContact OE1-CD1 3.25Å; E89-Y211 WeakPolarHBondContact OE1-CD1 3.49Å; E89-Y211 WeakPolarHBondContact OE1-CE1 3.38Å
90W95.7Very high97.9Very high99 Ų9967 Ų6738%0.37531%0.313SS..THydrogen-bonded Turntrans-92-28.4-177-60.6-16.7000114.1Y85 S88 T174 F176 Y211Y85-W90 HydrophobicContact CD1-CB 4.45Å; Y85-W90 HydrophobicContact CD1-CE3 4.25Å; Y85-W90 AromaticContact CE1-CE3 3.72Å; Y85-W90 HydrophobicContact CE1-CE3 3.72Å; Y85-W90 HydrophobicContact CE1-CZ3 4.28Å; S88-W90 PolarHBondContact O-N 3.28Å; S88-W90 VanDerWaalsContact O-N 3.09Å; S88-W90 PolarHBondContact OG-N 3.11Å; W90-T174 HydrophobicContact CH2-CG2 3.86Å; W90-T174 HydrophobicContact CZ3-CG2 4.38Å; W90-F176 HydrophobicContact CE3-CE1 4.02Å; W90-F176 AromaticContact CE3-CZ 3.88Å; W90-F176 HydrophobicContact CE3-CZ 3.88Å; W90-F176 HydrophobicContact CZ3-CE1 4.24Å; W90-F176 HydrophobicContact CZ3-CZ 4.2Å; W90-Y211 AromaticContact CE2-CE1 3.88Å; W90-Y211 HydrophobicContact CH2-CD1 4.29Å; W90-Y211 HydrophobicContact CH2-CD2 4.38Å; W90-Y211 HydrophobicContact CH2-CE1 4.39Å; W90-Y211 HydrophobicContact CH2-CE2 4.45Å; W90-Y211 HydrophobicContact CH2-CG 4.29Å; W90-Y211 AromaticContact CZ2-CD1 3.77Å; W90-Y211 HydrophobicContact CZ2-CD1 3.77Å; W90-Y211 HydrophobicContact CZ2-CD2 4.32Å; W90-Y211 AromaticContact CZ2-CE1 3.5Å; W90-Y211 HydrophobicContact CZ2-CE1 3.5Å; W90-Y211 HydrophobicContact CZ2-CE2 4.06Å; W90-Y211 HydrophobicContact CZ2-CG 4.18Å; W90-Y211 AromaticContact CZ2-CZ 3.65Å; W90-Y211 AromaticContact NE1-CE1 3.96Å
91G97.6Very high97.9Very high27 Ų2765 Ų6528%0.27830%0.302SS..  trans65170.4-16900000113.5Y85 S88Y85-G91 CarbonylContact O-C 3.48Å; Y85-G91 WeakPolarHBondContact O-CA 3.34Å; Y85-G91 PolarHBondContact O-N 3.06Å; S88-G91 PolarHBondContact O-N 3.48Å
92W98.4Very high97.9Very high35 Ų3568.2 Ų68.213%0.13332%0.319CS..  trans-89.1117.3170.7178.2-103.2000110.8F74 T77 R78 M81 Q82 Y85 E86 K97F74-W92 HydrophobicContact CE2-CH2 4.3Å; F74-W92 AromaticContact CE2-CZ2 3.84Å; F74-W92 HydrophobicContact CE2-CZ2 3.84Å; F74-W92 AromaticContact CZ-CZ2 3.8Å; F74-W92 HydrophobicContact CZ-CZ2 3.8Å; T77-W92 HydrophobicContact CG2-CH2 4.31Å; R78-W92 HydrophobicContact CB-CH2 3.96Å; R78-W92 HydrophobicContact CB-CZ2 3.6Å; R78-W92 HydrophobicContact CG-CH2 4.42Å; R78-W92 HydrophobicContact CG-CZ2 3.69Å; M81-W92 HydrophobicContact CB-CZ3 4.46Å; Q82-W92 HydrophobicContact CB-CD2 3.99Å; Q82-W92 HydrophobicContact CB-CE3 4.26Å; Q82-W92 HydrophobicContact CB-CG 4.16Å; Q82-W92 HydrophobicContact CG-CB 3.94Å; Q82-W92 HydrophobicContact CG-CD2 4.04Å; Q82-W92 HydrophobicContact CG-CG 3.67Å; Y85-W92 AromaticContact CD2-CE3 3.7Å; Y85-W92 HydrophobicContact CD2-CE3 3.7Å; Y85-W92 AromaticContact CD2-CZ3 3.85Å; Y85-W92 HydrophobicContact CD2-CZ3 3.85Å; Y85-W92 HydrophobicContact CE2-CE3 4.41Å; Y85-W92 HydrophobicContact CE2-CZ3 4.17Å; Y85-W92 AromaticContact CG-CE3 3.93Å; Y85-W92 HydrophobicContact CG-CE3 3.93Å; Y85-W92 HydrophobicContact CG-CZ3 4.49Å; E86-W92 HydrophobicContact CG-CB 3.85Å; W92-K97 HydrophobicContact CH2-CB 4.42Å; W92-K97 HydrophobicContact CH2-CG 3.84Å; W92-K97 HydrophobicContact CZ2-CG 4.47Å; W92-K97 HydrophobicContact CZ3-CG 4.22Å
93K98.3Very high97.9Very high105 Ų10567.6 Ų67.646%0.45732%0.318SS..  trans-119.390.6-179.4-59.4-174.9-175179.20110.6R95 E96 K97K93-R95 PolarHBondContact O-N 3.26Å; K93-E96 HydrophobicContact CB-CB 4.07Å; K93-E96 HydrophobicContact CB-CG 4.3Å; K93-E96 HydrophobicContact CD-CG 4.25Å; K93-E96 WeakPolarHBondContact CD-OE1 3.5Å; K93-E96 WeakPolarHBondContact CD-OE2 3.48Å; K93-E96 VanDerWaalsContact NZ-CD 3.33Å; K93-E96 IonicContact NZ-OE1 3.15Å; K93-E96 PolarHBondContact NZ-OE1 3.27Å; K93-E96 IonicContact NZ-OE2 3.77Å; K93-E96 PolarHBondContact NZ-OE2 3.31Å; K93-E96 PolarHBondContact O-N 2.94Å; K93-K97 PolarHBondContact O-N 3.26Å
94E98.4Very high97.8Very high66 Ų6670.4 Ų70.431%0.30833%0.325SS..Hα-helixtrans-53.6-49.3-174169159.616600113.2F74 R78 E96 K97 R98F74-E94 HydrophobicContact CE1-CG 4.44Å; F74-E94 HydrophobicContact CE2-CG 4.4Å; F74-E94 HydrophobicContact CZ-CB 4.39Å; F74-E94 HydrophobicContact CZ-CG 3.67Å; R78-E94 IonicContact CZ-OE2 2.96Å; R78-E94 IonicContact NH1-OE1 3.22Å; R78-E94 IonicContact NH1-OE2 2.94Å; R78-E94 PolarHBondContact NH1-OE2 3.11Å; R78-E94 IonicContact NH2-OE2 2.92Å; R78-E94 PolarHBondContact NH2-OE2 2.99Å; E94-E96 PolarHBondContact O-N 3.32Å; E94-K97 PolarHBondContact O-N 2.87Å; E94-R98 HydrophobicContact CG-CG 4.43Å; E94-R98 WeakPolarHBondContact O-CB 3.25Å; E94-R98 WeakPolarHBondContact O-CG 3.5Å; E94-R98 PolarHBondContact O-N 2.94Å; E94-R98 IonicContact OE1-CZ 3.11Å; E94-R98 IonicContact OE1-NE 2.72Å; E94-R98 PolarHBondContact OE1-NE 2.93Å; E94-R98 IonicContact OE1-NH2 3.74Å
95R98.4Very high97.8Very high159 Ų15974.3 Ų74.360%0.634%0.337SS*.Hα-helixtrans-60-48.2-179.3-175.9178.364.781.82.2112.2K93 K97 R98 E99K93-R95 PolarHBondContact O-N 3.26Å; R95-K97 PolarHBondContact O-N 2.85Å; R95-R98 PolarHBondContact O-N 3.4Å; R95-E99 VanDerWaalsContact CG-OE1 3.3Å; R95-E99 WeakPolarHBondContact CG-OE1 3.47Å; R95-E99 IonicContact CZ-OE1 3.68Å; R95-E99 IonicContact NH1-OE1 3.98Å; R95-E99 PolarHBondContact NH1-OE1 3.19Å; R95-E99 IonicContact NH1-OE2 2.68Å; R95-E99 PolarHBondContact NH1-OE2 3.26Å; R95-E99 WeakPolarHBondContact O-CG 3.47Å; R95-E99 PolarHBondContact O-N 2.84Å
96E98.5Very high97.8Very high90 Ų9072.8 Ų72.842%0.42133%0.332SS..Hα-helixtrans-64-41.1-180-66.7179.4-153.400111K93 E94 E99 E100K93-E96 HydrophobicContact CB-CB 4.07Å; K93-E96 HydrophobicContact CB-CG 4.3Å; K93-E96 HydrophobicContact CD-CG 4.25Å; K93-E96 WeakPolarHBondContact CD-OE1 3.5Å; K93-E96 WeakPolarHBondContact CD-OE2 3.48Å; K93-E96 VanDerWaalsContact NZ-CD 3.33Å; K93-E96 IonicContact NZ-OE1 3.15Å; K93-E96 PolarHBondContact NZ-OE1 3.27Å; K93-E96 IonicContact NZ-OE2 3.77Å; K93-E96 PolarHBondContact NZ-OE2 3.31Å; K93-E96 PolarHBondContact O-N 2.94Å; E94-E96 PolarHBondContact O-N 3.32Å; E96-E99 PolarHBondContact O-N 3.21Å; E96-E100 WeakPolarHBondContact O-CB 3.17Å; E96-E100 PolarHBondContact O-N 3.04Å
97K98.6Very high97.8Very high12 Ų1267.8 Ų67.85%0.05231%0.308CS..Hα-helixtrans-67.4-37.8177.4-176.559.869.2175.80112.1F74 Y85 W92 K93 E94 R95 E100 M101 E139F74-K97 HydrophobicContact CD2-CG 4.28Å; F74-K97 HydrophobicContact CE2-CB 4.23Å; F74-K97 HydrophobicContact CE2-CG 4.07Å; Y85-K97 PolarHBondContact OH-NZ 3.05Å; W92-K97 HydrophobicContact CH2-CB 4.42Å; W92-K97 HydrophobicContact CH2-CG 3.84Å; W92-K97 HydrophobicContact CZ2-CG 4.47Å; W92-K97 HydrophobicContact CZ3-CG 4.22Å; K93-K97 PolarHBondContact O-N 3.26Å; E94-K97 PolarHBondContact O-N 2.87Å; R95-K97 PolarHBondContact O-N 2.85Å; K97-E100 IonicContact NZ-OE1 3.23Å; K97-E100 PolarHBondContact NZ-OE1 3.5Å; K97-E100 IonicContact NZ-OE2 2.94Å; K97-E100 PolarHBondContact NZ-OE2 2.78Å; K97-E100 PolarHBondContact O-N 2.85Å; K97-M101 HydrophobicContact CD-CG 4.27Å; K97-M101 HydrophobicContact CD-SD 4.18Å; K97-M101 HydrophobicContact CG-SD 4.22Å; K97-M101 WeakPolarHBondContact O-CB 3.31Å; K97-M101 VanDerWaalsContact O-CG 3.28Å; K97-M101 WeakPolarHBondContact O-CG 3.29Å; K97-M101 PolarHBondContact O-N 3.28Å; K97-E139 IonicContact NZ-OE1 2.77Å; K97-E139 PolarHBondContact NZ-OE1 3.03Å
98R98.4Very high97.9Very high56 Ų5661.9 Ų61.921%0.21128%0.281CS..Hα-helixtrans-63.7-43.7172.8-73.5178.3174.2-74.83.3111.5E71 F74 E75 E94 R95 M101 N102E71-R98 IonicContact OE1-CZ 3.75Å; E71-R98 IonicContact OE1-NH1 2.73Å; E71-R98 PolarHBondContact OE1-NH1 2.84Å; E71-R98 IonicContact OE1-NH2 3.35Å; E71-R98 PolarHBondContact OE1-NH2 3.2Å; E71-R98 IonicContact OE2-CZ 3.77Å; E71-R98 IonicContact OE2-NH1 3.25Å; E71-R98 PolarHBondContact OE2-NH1 3.47Å; E71-R98 IonicContact OE2-NH2 2.79Å; F74-R98 HydrophobicContact CD1-CG 4.34Å; F74-R98 VanDerWaalsContact CD1-NH2 3.26Å; F74-R98 HydrophobicContact CD2-CG 3.52Å; F74-R98 HydrophobicContact CE1-CG 4.26Å; F74-R98 HydrophobicContact CE2-CG 3.41Å; F74-R98 VanDerWaalsContact CE2-CG 3.41Å; F74-R98 HydrophobicContact CG-CG 4.01Å; F74-R98 HydrophobicContact CZ-CG 3.82Å; E75-R98 IonicContact OE1-NH2 2.69Å; E75-R98 PolarHBondContact OE1-NH2 3.37Å; E94-R98 HydrophobicContact CG-CG 4.43Å; E94-R98 WeakPolarHBondContact O-CB 3.25Å; E94-R98 WeakPolarHBondContact O-CG 3.5Å; E94-R98 PolarHBondContact O-N 2.94Å; E94-R98 IonicContact OE1-CZ 3.11Å; E94-R98 IonicContact OE1-NE 2.72Å; E94-R98 PolarHBondContact OE1-NE 2.93Å; E94-R98 IonicContact OE1-NH2 3.74Å; R95-R98 PolarHBondContact O-N 3.4Å; R98-M101 PolarHBondContact O-N 3.18Å; R98-N102 WeakPolarHBondContact O-CB 3.46Å; R98-N102 PolarHBondContact O-N 2.93Å; R98-N102 PolarHBondContact O-ND2 2.89Å
99E98.5Very high98Very high104 Ų10461.2 Ų61.249%0.48628%0.276SS..Hα-helixtrans-61.5-45.4175.5-73.8167.4-170.700111.2R95 E96 M101 N102 D103R95-E99 VanDerWaalsContact CG-OE1 3.3Å; R95-E99 WeakPolarHBondContact CG-OE1 3.47Å; R95-E99 IonicContact CZ-OE1 3.68Å; R95-E99 IonicContact NH1-OE1 3.98Å; R95-E99 PolarHBondContact NH1-OE1 3.19Å; R95-E99 IonicContact NH1-OE2 2.68Å; R95-E99 PolarHBondContact NH1-OE2 3.26Å; R95-E99 WeakPolarHBondContact O-CG 3.47Å; R95-E99 PolarHBondContact O-N 2.84Å; E96-E99 PolarHBondContact O-N 3.21Å; E99-M101 VanDerWaalsContact C-N 3.35Å; E99-M101 PolarHBondContact O-N 3.08Å; E99-N102 PolarHBondContact O-N 3.49Å; E99-D103 PolarHBondContact O-N 3.13Å; E99-D103 VanDerWaalsContact O-N 3.11Å
100E98.5Very high98.2Very high48 Ų4856.5 Ų56.522%0.22425%0.254CS..Hα-helixtrans-57.1-45.6176.2-173.3-154.1108.500112.1E96 K97 N102 H123 R125 Y138E96-E100 WeakPolarHBondContact O-CB 3.17Å; E96-E100 PolarHBondContact O-N 3.04Å; K97-E100 IonicContact NZ-OE1 3.23Å; K97-E100 PolarHBondContact NZ-OE1 3.5Å; K97-E100 IonicContact NZ-OE2 2.94Å; K97-E100 PolarHBondContact NZ-OE2 2.78Å; K97-E100 PolarHBondContact O-N 2.85Å; E100-N102 VanDerWaalsContact C-N 3.34Å; E100-H123 IonicContact OE1-CE1 2.76Å; E100-H123 IonicContact OE1-ND1 3.77Å; E100-R125 PolarHBondContact O-NH2 3.44Å; E100-Y138 HydrophobicContact CG-CD1 4.06Å; E100-Y138 HydrophobicContact CG-CE1 4.25Å; E100-Y138 WeakPolarHBondContact OE1-CD1 3.4Å
101M98.6Very high98.4Very high0 Ų051.8 Ų51.80%024%0.236CC..Hα-helixtrans-75-20-178.6-70.5-176.277.500113.5A73 F74 K97 R98 E99 Y108 F121A73-M101 HydrophobicContact CB-CE 3.83Å; F74-M101 HydrophobicContact CB-CE 4.38Å; F74-M101 HydrophobicContact CB-SD 4.11Å; F74-M101 HydrophobicContact CD2-SD 4.04Å; K97-M101 HydrophobicContact CD-CG 4.27Å; K97-M101 HydrophobicContact CD-SD 4.18Å; K97-M101 HydrophobicContact CG-SD 4.22Å; K97-M101 WeakPolarHBondContact O-CB 3.31Å; K97-M101 VanDerWaalsContact O-CG 3.28Å; K97-M101 WeakPolarHBondContact O-CG 3.29Å; K97-M101 PolarHBondContact O-N 3.28Å; R98-M101 PolarHBondContact O-N 3.18Å; E99-M101 VanDerWaalsContact C-N 3.35Å; E99-M101 PolarHBondContact O-N 3.08Å; M101-Y108 WeakPolarHBondContact CB-OH 3.38Å; M101-Y108 HydrophobicContact CE-CE1 4.42Å; M101-Y108 PolarHBondContact O-OH 3.25Å; M101-F121 HydrophobicContact CE-CE2 3.98Å; M101-F121 HydrophobicContact CE-CZ 3.74Å
102N98.3Very high98.4Very high89 Ų8952.4 Ų52.448%0.47623%0.23SC..Hα-helixtrans-101.3-0178.9-77.8-85.7000114.3R98 E99 E100 E104R98-N102 WeakPolarHBondContact O-CB 3.46Å; R98-N102 PolarHBondContact O-N 2.93Å; R98-N102 PolarHBondContact O-ND2 2.89Å; E99-N102 PolarHBondContact O-N 3.49Å; E100-N102 VanDerWaalsContact C-N 3.34Å; N102-E104 PolarHBondContact O-N 2.9Å
103D98.4Very high98.4Very high39 Ų3952.5 Ų52.521%0.20923%0.233CC..  trans-58.4133.7176.9-172-55.4000111V62 E99 R105 A106 R125V62-D103 WeakPolarHBondContact CG1-O 3.42Å; E99-D103 PolarHBondContact O-N 3.13Å; E99-D103 VanDerWaalsContact O-N 3.11Å; D103-R105 PolarHBondContact O-N 2.82Å; D103-R105 VanDerWaalsContact OD1-CB 3.26Å; D103-R105 WeakPolarHBondContact OD1-CB 3.31Å; D103-R105 WeakPolarHBondContact OD1-CG 3.39Å; D103-R105 IonicContact OD1-CZ 2.78Å; D103-R105 PolarHBondContact OD1-N 2.71Å; D103-R105 IonicContact OD1-NE 3.05Å; D103-R105 PolarHBondContact OD1-NE 3.11Å; D103-R105 IonicContact OD1-NH2 3Å; D103-R105 IonicContact OD2-CZ 3.91Å; D103-R105 IonicContact OD2-NE 3.74Å; D103-R105 PolarHBondContact OD2-NE 2.76Å; D103-R105 IonicContact OD2-NH2 3.35Å; D103-R105 PolarHBondContact OD2-NH2 3.46Å; D103-A106 WeakPolarHBondContact O-CB 3.38Å; D103-A106 PolarHBondContact O-N 2.97Å; D103-R125 VanDerWaalsContact CG-CZ 3.49Å; D103-R125 VanDerWaalsContact CG-NH2 3.34Å; D103-R125 IonicContact OD1-CZ 3.57Å; D103-R125 IonicContact OD1-NH1 3.53Å; D103-R125 IonicContact OD2-CZ 3.23Å; D103-R125 IonicContact OD2-NH1 3.82Å; D103-R125 PolarHBondContact OD2-NH1 3.23Å; D103-R125 IonicContact OD2-NH2 3.82Å; D103-R125 PolarHBondContact OD2-NH2 2.68Å
104E97.7Very high98.2Very high144 Ų14451.9 Ų51.967%0.67325%0.248SC*.THydrogen-bonded Turntrans-57.2-21-177.462.8179.3-165.900114.6R61 T63 N102 A106R61-E104 PolarHBondContact NH1-O 3.37Å; T63-E104 HydrophobicContact CG2-CB 4.2Å; N102-E104 PolarHBondContact O-N 2.9Å; E104-A106 VanDerWaalsContact C-N 3.28Å
105R97.5Very high98Very high112 Ų11255.3 Ų55.342%0.42327%0.268SS..THydrogen-bonded Turntrans-78.2-12.8176.3-61.7172.8-68.6169.4-5.3113R61 D103 W107 R125 D127R61-R105 PolarHBondContact NH1-O 3.41Å; D103-R105 PolarHBondContact O-N 2.82Å; D103-R105 VanDerWaalsContact OD1-CB 3.26Å; D103-R105 WeakPolarHBondContact OD1-CB 3.31Å; D103-R105 WeakPolarHBondContact OD1-CG 3.39Å; D103-R105 IonicContact OD1-CZ 2.78Å; D103-R105 PolarHBondContact OD1-N 2.71Å; D103-R105 IonicContact OD1-NE 3.05Å; D103-R105 PolarHBondContact OD1-NE 3.11Å; D103-R105 IonicContact OD1-NH2 3Å; D103-R105 IonicContact OD2-CZ 3.91Å; D103-R105 IonicContact OD2-NE 3.74Å; D103-R105 PolarHBondContact OD2-NE 2.76Å; D103-R105 IonicContact OD2-NH2 3.35Å; D103-R105 PolarHBondContact OD2-NH2 3.46Å; R105-W107 PolarHBondContact O-N 2.78Å; R105-R125 VanDerWaalsContact NH2-NH1 3.19Å; R105-D127 IonicContact NH1-OD2 3.84Å
106A98.6Very high97.8Very high0 Ų051.5 Ų51.50%027%0.266CS..  trans-67.4128-177.100000112.3V62 D103 E104 Y108 H123V62-A106 HydrophobicContact CB-CB 4.07Å; V62-A106 HydrophobicContact CG1-CB 4.01Å; V62-A106 PolarHBondContact N-O 3.31Å; D103-A106 WeakPolarHBondContact O-CB 3.38Å; D103-A106 PolarHBondContact O-N 2.97Å; E104-A106 VanDerWaalsContact C-N 3.28Å; A106-Y108 HydrophobicContact CB-CE2 3.99Å; A106-H123 WeakPolarHBondContact CB-NE2 3.49Å
107W98.9Very high97.7Very high0 Ų050.2 Ų50.20%026%0.264CS..EExtended strand (participates in β ladder)trans-105.2144.5166.3-73.191.5000110.2N33 L35 P38 K60 R61 R105 H123 F124 F126N33-W107 PolarHBondContact OD1-NE1 3.35Å; L35-W107 WeakPolarHBondContact O-CH2 3.28Å; L35-W107 WeakPolarHBondContact O-CZ2 3.47Å; P38-W107 VanDerWaalsContact CD-CH2 3.47Å; P38-W107 HydrophobicContact CG-CD2 4.2Å; P38-W107 HydrophobicContact CG-CE3 3.94Å; P38-W107 HydrophobicContact CG-CH2 3.79Å; P38-W107 HydrophobicContact CG-CZ2 4Å; P38-W107 HydrophobicContact CG-CZ3 3.76Å; K60-W107 VanDerWaalsContact C-CE3 3.48Å; R61-W107 HydrophobicContact CG-CD2 4.33Å; R61-W107 HydrophobicContact CG-CE3 4.17Å; R61-W107 HydrophobicContact CG-CH2 3.7Å; R61-W107 HydrophobicContact CG-CZ2 3.91Å; R61-W107 HydrophobicContact CG-CZ3 3.85Å; R61-W107 VanDerWaalsContact CZ-CE2 3.44Å; R61-W107 VanDerWaalsContact NH2-NE1 3.2Å; R105-W107 PolarHBondContact O-N 2.78Å; W107-H123 WeakPolarHBondContact O-CA 3.34Å; W107-F124 HydrophobicContact CB-CD1 3.96Å; W107-F124 HydrophobicContact CB-CD2 3.97Å; W107-F124 HydrophobicContact CB-CE1 3.59Å; W107-F124 HydrophobicContact CB-CE2 3.6Å; W107-F124 HydrophobicContact CB-CG 4.15Å; W107-F124 HydrophobicContact CB-CZ 3.4Å; W107-F124 WeakPolarHBondContact CB-O 3.34Å; W107-F124 AromaticContact CG-CE2 4Å; W107-F124 HydrophobicContact CG-CE2 4Å; W107-F124 HydrophobicContact CG-CZ 4.02Å; W107-F124 PolarHBondContact N-O 3.32Å; W107-F124 PolarHBondContact O-N 2.83Å; W107-F126 AromaticContact NE1-CD2 3.92Å
108Y98.9Very high97.7Very high1 Ų150.6 Ų50.60%0.00427%0.268CS..EExtended strand (participates in β ladder)trans-123.5126.9178.6-81.2-97.2000110.1C59 K60 V62 L65 A73 M101 A106 F121 S122 H123C59-Y108 CarbonylContact C-O 3.58Å; C59-Y108 VanDerWaalsContact CA-O 3.27Å; C59-Y108 WeakPolarHBondContact CA-O 3.46Å; K60-Y108 PolarHBondContact N-O 2.95Å; K60-Y108 PolarHBondContact O-N 3.38Å; V62-Y108 HydrophobicContact CB-CD2 4.11Å; V62-Y108 HydrophobicContact CB-CE2 3.9Å; V62-Y108 HydrophobicContact CG2-CD2 4.41Å; V62-Y108 HydrophobicContact CG2-CE2 3.87Å; L65-Y108 HydrophobicContact CD1-CD1 4.19Å; L65-Y108 HydrophobicContact CD1-CD2 3.69Å; L65-Y108 HydrophobicContact CD1-CE2 4.41Å; L65-Y108 HydrophobicContact CD1-CG 3.57Å; A73-Y108 HydrophobicContact CB-CE1 4.04Å; M101-Y108 WeakPolarHBondContact CB-OH 3.38Å; M101-Y108 HydrophobicContact CE-CE1 4.42Å; M101-Y108 PolarHBondContact O-OH 3.25Å; A106-Y108 HydrophobicContact CB-CE2 3.99Å; Y108-F121 AromaticContact CD1-CD2 3.73Å; Y108-F121 HydrophobicContact CD1-CD2 3.73Å; Y108-F121 HydrophobicContact CD1-CE2 4.34Å; Y108-F121 HydrophobicContact CD1-CG 4.45Å; Y108-F121 AromaticContact CE1-CD2 3.69Å; Y108-F121 HydrophobicContact CE1-CD2 3.69Å; Y108-F121 AromaticContact CE1-CE2 3.84Å; Y108-F121 HydrophobicContact CE1-CE2 3.84Å; Y108-S122 CarbonylContact C-O 3.56Å; Y108-S122 WeakPolarHBondContact CA-O 3.43Å; Y108-H123 HydrophobicContact CD1-CB 4.45Å; Y108-H123 HydrophobicContact CE1-CB 4Å
109L98.6Very high97.7Very high0 Ų048.4 Ų48.40%026%0.26CS..EExtended strand (participates in β ladder)trans-96.7115.3161.9-169.269.5000107.6L39 I57 E58 C59 F121 S122 F124 L155 I158 L159L39-L109 HydrophobicContact CD2-CD1 3.91Å; I57-L109 HydrophobicContact CG2-CD1 3.46Å; I57-L109 VanDerWaalsContact CG2-CD1 3.46Å; I57-L109 HydrophobicContact CG2-CD2 4.39Å; I57-L109 HydrophobicContact CG2-CG 3.8Å; E58-L109 CarbonylContact O-C 3.45Å; E58-L109 WeakPolarHBondContact O-CA 3.26Å; C59-L109 HydrophobicContact CB-CD1 4.05Å; L109-F121 CarbonylContact O-C 3.48Å; L109-F121 WeakPolarHBondContact O-CA 3.39Å; L109-F121 WeakPolarHBondContact O-CB 3.09Å; L109-S122 PolarHBondContact N-O 2.79Å; L109-S122 PolarHBondContact O-N 2.8Å; L109-F124 HydrophobicContact CB-CE1 4.39Å; L109-L155 HydrophobicContact CD2-CB 4.11Å; L109-L155 HydrophobicContact CD2-CD2 3.6Å; L109-L155 HydrophobicContact CD2-CG 4.43Å; L109-L155 HydrophobicContact CG-CD2 4.02Å; L109-I158 HydrophobicContact CD1-CG2 3.92Å; L109-I158 HydrophobicContact CD2-CB 3.84Å; L109-I158 HydrophobicContact CD2-CD1 4.13Å; L109-I158 HydrophobicContact CD2-CG2 3.64Å; L109-I158 HydrophobicContact CG-CG2 4.47Å; L109-L159 HydrophobicContact CD2-CD2 4.4Å
110L98.6Very high97.7Very high1 Ų143.4 Ų43.41%0.00524%0.237CC..EExtended strand (participates in β ladder)trans-114.1135.5-176.4-70155.4000110.5I57 E58 L65 W72 F121I57-L110 VanDerWaalsContact CA-O 3.29Å; I57-L110 WeakPolarHBondContact CA-O 3.43Å; E58-L110 HydrophobicContact CG-CB 3.76Å; E58-L110 HydrophobicContact CG-CD1 4.31Å; E58-L110 PolarHBondContact N-O 3.27Å; E58-L110 PolarHBondContact O-N 3.48Å; E58-L110 WeakPolarHBondContact OE1-CD1 3.39Å; L65-L110 HydrophobicContact CD1-CD1 4.01Å; L65-L110 HydrophobicContact CD2-CD1 3.44Å; L65-L110 VanDerWaalsContact CD2-CD1 3.44Å; L65-L110 HydrophobicContact CG-CD1 4.4Å; W72-L110 HydrophobicContact CZ3-CD2 3.95Å; L110-F121 HydrophobicContact CD2-CB 3.65Å; L110-F121 HydrophobicContact CG-CB 4.44Å
111A98.6Very high97.7Very high0 Ų041.1 Ų41.10%023%0.226CC..EExtended strand (participates in β ladder)trans-104.3121.4169.200000109.7L55 Q56 I57 L119 A120 L151L55-A111 HydrophobicContact CD1-CB 4.12Å; Q56-A111 CarbonylContact O-C 3.57Å; Q56-A111 WeakPolarHBondContact O-CA 3.36Å; I57-A111 HydrophobicContact CD1-CB 3.48Å; I57-A111 VanDerWaalsContact CD1-CB 3.48Å; A111-L119 PolarHBondContact O-N 3.2Å; A111-A120 HydrophobicContact CB-CB 4.01Å; A111-A120 PolarHBondContact N-O 3.22Å; A111-A120 PolarHBondContact O-N 3.11Å; A111-L151 HydrophobicContact CB-CD1 4.31Å; A111-L151 HydrophobicContact CB-CD2 4.34Å
112R98.4Very high97.8Very high40 Ų4041.1 Ų41.115%0.15123%0.226CC..EExtended strand (participates in β ladder)trans-120.7147.6-178.8-63.5-177.6-177.1-81.6-4112.1L55 Q56 E58 S116 T117L55-R112 CarbonylContact C-O 3.54Å; L55-R112 WeakPolarHBondContact CA-O 3.45Å; L55-R112 WeakPolarHBondContact CB-O 3.42Å; Q56-R112 PolarHBondContact N-O 3.17Å; Q56-R112 PolarHBondContact O-N 3.21Å; E58-R112 IonicContact OE1-CZ 2.65Å; E58-R112 IonicContact OE1-NE 3.37Å; E58-R112 PolarHBondContact OE1-NE 3.41Å; E58-R112 IonicContact OE1-NH2 2.72Å; E58-R112 PolarHBondContact OE1-NH2 3.03Å; E58-R112 VanDerWaalsContact OE1-NH2 3.11Å; R112-S116 WeakPolarHBondContact CD-O 3.28Å; R112-S116 PolarHBondContact NH1-O 3.32Å; R112-T117 WeakPolarHBondContact CA-O 3.41Å
113D97.3Very high97.8Very high36 Ų3636.9 Ų36.919%0.19320%0.204CC..  trans-79.6-174.316961.922000112.5L55 D115 S116 T117 L119L55-D113 HydrophobicContact CD2-CB 4.19Å; D113-D115 PolarHBondContact O-N 2.86Å; D113-D115 PolarHBondContact OD1-N 3.34Å; D113-S116 PolarHBondContact O-N 3.49Å; D113-S116 PolarHBondContact OD1-N 2.89Å; D113-T117 PolarHBondContact N-O 3.45Å; D113-T117 VanDerWaalsContact N-O 3.1Å; D113-T117 VanDerWaalsContact OD1-CB 3.29Å; D113-T117 WeakPolarHBondContact OD1-CB 3.38Å; D113-T117 PolarHBondContact OD1-N 2.92Å; D113-T117 WeakPolarHBondContact OD2-CB 3.19Å; D113-L119 HydrophobicContact CB-CD1 3.78Å
114A94.5Very high97.8Very high93 Ų9335 Ų3577%0.76919%0.194SC*.THydrogen-bonded Turntrans-61.6-26.918000000113.2S116A114-S116 PolarHBondContact O-N 2.95Å
115D94.8Very high97.9Very high137 Ų13728.6 Ų28.673%0.73316%0.163SC*.THydrogen-bonded Turntrans-88.19.7178.6-58.8-41.3000111.9D113 T117D113-D115 PolarHBondContact O-N 2.86Å; D113-D115 PolarHBondContact OD1-N 3.34Å; D115-T117 PolarHBondContact O-N 3.32Å
116S94.5Very high97.9Very high79 Ų7923.5 Ų23.555%0.55214%0.144SC*.  trans6317-174.7-55.20000114.2R112 D113 A114R112-S116 WeakPolarHBondContact CD-O 3.28Å; R112-S116 PolarHBondContact NH1-O 3.32Å; D113-S116 PolarHBondContact O-N 3.49Å; D113-S116 PolarHBondContact OD1-N 2.89Å; A114-S116 PolarHBondContact O-N 2.95Å
117T96.6Very high97.9Very high64 Ų6425.4 Ų25.439%0.39315%0.154SC..  trans-73.5126.2176.3-55.10000109.1R112 D113 D115 L119R112-T117 WeakPolarHBondContact CA-O 3.41Å; D113-T117 PolarHBondContact N-O 3.45Å; D113-T117 VanDerWaalsContact N-O 3.1Å; D113-T117 VanDerWaalsContact OD1-CB 3.29Å; D113-T117 WeakPolarHBondContact OD1-CB 3.38Å; D113-T117 PolarHBondContact OD1-N 2.92Å; D113-T117 WeakPolarHBondContact OD2-CB 3.19Å; D115-T117 PolarHBondContact O-N 3.32Å; T117-L119 HydrophobicContact CG2-CD2 4.41Å
118P97.9Very high97.8Very high20 Ų2027.2 Ų27.213%0.1317%0.165CC..EExtended strand (participates in β ladder)trans-72.5136.5176.733.1-34.7000110.5W72W72-P118 HydrophobicContact CD2-CB 3.82Å; W72-P118 HydrophobicContact CD2-CG 3.49Å; W72-P118 VanDerWaalsContact CD2-CG 3.49Å; W72-P118 HydrophobicContact CE3-CB 3.59Å; W72-P118 HydrophobicContact CE3-CG 3.69Å; W72-P118 HydrophobicContact CG-CG 3.86Å; W72-P118 HydrophobicContact CH2-CB 3.73Å; W72-P118 HydrophobicContact CH2-CG 4.46Å; W72-P118 VanDerWaalsContact CZ2-C 3.41Å; W72-P118 HydrophobicContact CZ2-CB 3.93Å; W72-P118 HydrophobicContact CZ2-CG 4.28Å; W72-P118 VanDerWaalsContact CZ2-O 3.25Å; W72-P118 WeakPolarHBondContact CZ2-O 3.07Å; W72-P118 HydrophobicContact CZ3-CB 3.57Å; W72-P118 HydrophobicContact CZ3-CG 4.2Å
119L98.4Very high97.6Very high9 Ų930 Ų305%0.04718%0.178CC..EExtended strand (participates in β ladder)trans-130.7-17.8-173.4-67.8178.9000113.7L55 A111 D113 T117 E143 K145 M146L55-L119 HydrophobicContact CD2-CD1 3.78Å; A111-L119 PolarHBondContact O-N 3.2Å; D113-L119 HydrophobicContact CB-CD1 3.78Å; T117-L119 HydrophobicContact CG2-CD2 4.41Å; L119-E143 HydrophobicContact CD2-CG 4.35Å; L119-E143 WeakPolarHBondContact O-CB 3.49Å; L119-E143 VanDerWaalsContact O-CG 3.28Å; L119-E143 WeakPolarHBondContact O-CG 3.47Å; L119-E143 PolarHBondContact O-N 3.35Å; L119-K145 VanDerWaalsContact CD2-CE 3.45Å; L119-M146 HydrophobicContact CB-CE 3.99Å; L119-M146 HydrophobicContact CB-CG 4.03Å; L119-M146 HydrophobicContact CB-SD 4.37Å; L119-M146 HydrophobicContact CD1-CE 3.67Å; L119-M146 HydrophobicContact CD1-SD 4.01Å; L119-M146 HydrophobicContact CG-CE 4.47Å
120A98.8Very high97.3Very high0 Ų034.9 Ų34.90%021%0.212CC..EExtended strand (participates in β ladder)trans-156.8156.4170.200000109.7A111 Q141 L142 L151 L155A111-A120 HydrophobicContact CB-CB 4.01Å; A111-A120 PolarHBondContact N-O 3.22Å; A111-A120 PolarHBondContact O-N 3.11Å; A120-Q141 CarbonylContact C-O 3.59Å; A120-Q141 VanDerWaalsContact CA-O 3.23Å; A120-Q141 WeakPolarHBondContact CA-O 3.32Å; A120-L142 HydrophobicContact CB-CB 4.34Å; A120-L142 HydrophobicContact CB-CD1 4.09Å; A120-L142 HydrophobicContact CB-CG 3.66Å; A120-L151 HydrophobicContact CB-CD2 3.71Å; A120-L151 HydrophobicContact CB-CG 4.42Å; A120-L155 HydrophobicContact CB-CD1 3.99Å
121F98.9Very high97Very high0 Ų036.3 Ų36.30%023%0.226CC..EExtended strand (participates in β ladder)trans-148.2165.1171.380.4-84000112.6W72 A73 L76 T77 M101 Y108 L109 L110 H123 E139 V140 Q141W72-F121 HydrophobicContact CH2-CB 4.37Å; W72-F121 AromaticContact CH2-CD1 3.93Å; W72-F121 HydrophobicContact CH2-CD1 3.93Å; W72-F121 HydrophobicContact CZ3-CB 4.03Å; W72-F121 AromaticContact CZ3-CD1 3.66Å; W72-F121 HydrophobicContact CZ3-CD1 3.66Å; W72-F121 HydrophobicContact CZ3-CG 4.19Å; A73-F121 HydrophobicContact CB-CD1 3.74Å; A73-F121 HydrophobicContact CB-CD2 4.2Å; A73-F121 HydrophobicContact CB-CE1 3.53Å; A73-F121 HydrophobicContact CB-CE2 4.06Å; A73-F121 HydrophobicContact CB-CG 4.08Å; A73-F121 HydrophobicContact CB-CZ 3.73Å; A73-F121 VanDerWaalsContact O-CE1 3.28Å; A73-F121 WeakPolarHBondContact O-CE1 3.47Å; A73-F121 WeakPolarHBondContact O-CZ 3.39Å; L76-F121 HydrophobicContact CD2-CD1 4.24Å; L76-F121 HydrophobicContact CD2-CE1 4.28Å; T77-F121 VanDerWaalsContact OG1-CZ 3.3Å; T77-F121 WeakPolarHBondContact OG1-CZ 3.4Å; M101-F121 HydrophobicContact CE-CE2 3.98Å; M101-F121 HydrophobicContact CE-CZ 3.74Å; Y108-F121 AromaticContact CD1-CD2 3.73Å; Y108-F121 HydrophobicContact CD1-CD2 3.73Å; Y108-F121 HydrophobicContact CD1-CE2 4.34Å; Y108-F121 HydrophobicContact CD1-CG 4.45Å; Y108-F121 AromaticContact CE1-CD2 3.69Å; Y108-F121 HydrophobicContact CE1-CD2 3.69Å; Y108-F121 AromaticContact CE1-CE2 3.84Å; Y108-F121 HydrophobicContact CE1-CE2 3.84Å; L109-F121 CarbonylContact O-C 3.48Å; L109-F121 WeakPolarHBondContact O-CA 3.39Å; L109-F121 WeakPolarHBondContact O-CB 3.09Å; L110-F121 HydrophobicContact CD2-CB 3.65Å; L110-F121 HydrophobicContact CG-CB 4.44Å; F121-H123 HydrophobicContact CD2-CB 4.35Å; F121-H123 HydrophobicContact CE2-CB 3.93Å; F121-E139 HydrophobicContact CE2-CB 3.88Å; F121-E139 HydrophobicContact CZ-CB 4.11Å; F121-V140 CarbonylContact O-C 3.58Å; F121-V140 WeakPolarHBondContact O-CA 3.35Å; F121-Q141 HydrophobicContact CD1-CB 3.96Å; F121-Q141 HydrophobicContact CE1-CB 3.46Å; F121-Q141 VanDerWaalsContact CE1-CB 3.46Å; F121-Q141 HydrophobicContact CE1-CG 3.82Å; F121-Q141 HydrophobicContact CZ-CB 3.97Å; F121-Q141 HydrophobicContact CZ-CG 3.81Å; F121-Q141 PolarHBondContact N-O 3.26Å; F121-Q141 PolarHBondContact O-N 2.73Å
122S98.9Very high96.9Very high0 Ų037.5 Ų37.50%023%0.232CC..EExtended strand (participates in β ladder)trans-130.1131.5157.6177.70000110.2Y108 L109 C137 E139Y108-S122 CarbonylContact C-O 3.56Å; Y108-S122 WeakPolarHBondContact CA-O 3.43Å; L109-S122 PolarHBondContact N-O 2.79Å; L109-S122 PolarHBondContact O-N 2.8Å; S122-C137 PolarHBondContact OG-SG 3.08Å; S122-E139 CarbonylContact C-O 3.56Å; S122-E139 WeakPolarHBondContact CA-O 3.1Å; S122-E139 VanDerWaalsContact CB-O 3.32Å; S122-E139 WeakPolarHBondContact CB-O 3.3Å; S122-E139 PolarHBondContact OG-O 2.95Å
123H98.8Very high96.9Very high0 Ų035.7 Ų35.70%023%0.225CC..EExtended strand (participates in β ladder)trans-96.8125169.6161.8-141.1000107.7E100 A106 W107 Y108 F121 Y138 E139E100-H123 IonicContact OE1-CE1 2.76Å; E100-H123 IonicContact OE1-ND1 3.77Å; A106-H123 WeakPolarHBondContact CB-NE2 3.49Å; W107-H123 WeakPolarHBondContact O-CA 3.34Å; Y108-H123 HydrophobicContact CD1-CB 4.45Å; Y108-H123 HydrophobicContact CE1-CB 4Å; F121-H123 HydrophobicContact CD2-CB 4.35Å; F121-H123 HydrophobicContact CE2-CB 3.93Å; H123-Y138 AromaticContact CE1-CD2 3.98Å; H123-Y138 AromaticContact CE1-CG 3.66Å; H123-Y138 WeakPolarHBondContact ND1-CB 3.28Å; H123-Y138 AromaticContact ND1-CG 3.94Å; H123-Y138 PolarHBondContact O-N 3.06Å; H123-E139 HydrophobicContact CB-CB 4.17Å; H123-E139 PolarHBondContact N-O 3.25Å; H123-E139 PolarHBondContact O-N 3.47Å; H123-E139 VanDerWaalsContact O-N 3.13Å
124F98.9Very high97Very high0 Ų034 Ų340%022%0.216CC..EExtended strand (participates in β ladder)trans-143.1166.1179.671.7-86.2000112.1W107 L109 F126 L135 Y136 L159 I162W107-F124 HydrophobicContact CB-CD1 3.96Å; W107-F124 HydrophobicContact CB-CD2 3.97Å; W107-F124 HydrophobicContact CB-CE1 3.59Å; W107-F124 HydrophobicContact CB-CE2 3.6Å; W107-F124 HydrophobicContact CB-CG 4.15Å; W107-F124 HydrophobicContact CB-CZ 3.4Å; W107-F124 WeakPolarHBondContact CB-O 3.34Å; W107-F124 AromaticContact CG-CE2 4Å; W107-F124 HydrophobicContact CG-CE2 4Å; W107-F124 HydrophobicContact CG-CZ 4.02Å; W107-F124 PolarHBondContact N-O 3.32Å; W107-F124 PolarHBondContact O-N 2.83Å; L109-F124 HydrophobicContact CB-CE1 4.39Å; F124-F126 HydrophobicContact CE2-CE2 4.09Å; F124-F126 HydrophobicContact CE2-CZ 4.08Å; F124-L135 HydrophobicContact CB-CD2 3.82Å; F124-L135 HydrophobicContact CD2-CD1 3.87Å; F124-L135 HydrophobicContact CD2-CD2 3.79Å; F124-L135 HydrophobicContact CD2-CG 3.7Å; F124-L135 HydrophobicContact CE2-CD1 3.97Å; F124-L135 HydrophobicContact CE2-CG 4.28Å; F124-L135 HydrophobicContact CG-CD2 4.01Å; F124-L135 HydrophobicContact CG-CG 4.43Å; F124-Y136 CarbonylContact C-O 3.55Å; F124-Y136 WeakPolarHBondContact CA-O 3.49Å; F124-Y136 VanDerWaalsContact CB-O 3.26Å; F124-Y136 WeakPolarHBondContact CB-O 3.45Å; F124-L159 HydrophobicContact CB-CD2 4.48Å; F124-L159 HydrophobicContact CD1-CD2 3.56Å; F124-L159 HydrophobicContact CD2-CD2 4.46Å; F124-L159 HydrophobicContact CE1-CD2 3.78Å; F124-L159 HydrophobicContact CG-CD2 3.93Å; F124-L159 HydrophobicContact CZ-CD2 4.32Å; F124-I162 HydrophobicContact CZ-CD1 4.44Å
125R98.8Very high97.2Very high9 Ų929.6 Ų29.63%0.03418%0.179CC..EExtended strand (participates in β ladder)trans-136.6154.5173-57.5-175.7-171-171.14.5110.6E100 D103 R105 L135 Y136 Y138E100-R125 PolarHBondContact O-NH2 3.44Å; D103-R125 VanDerWaalsContact CG-CZ 3.49Å; D103-R125 VanDerWaalsContact CG-NH2 3.34Å; D103-R125 IonicContact OD1-CZ 3.57Å; D103-R125 IonicContact OD1-NH1 3.53Å; D103-R125 IonicContact OD2-CZ 3.23Å; D103-R125 IonicContact OD2-NH1 3.82Å; D103-R125 PolarHBondContact OD2-NH1 3.23Å; D103-R125 IonicContact OD2-NH2 3.82Å; D103-R125 PolarHBondContact OD2-NH2 2.68Å; R105-R125 VanDerWaalsContact NH2-NH1 3.19Å; R125-L135 CarbonylContact O-C 3.5Å; R125-L135 WeakPolarHBondContact O-CA 3.48Å; R125-Y136 PolarHBondContact N-O 3.23Å; R125-Y136 PolarHBondContact O-N 2.77Å; R125-Y138 HydrophobicContact CB-CE2 4.02Å; R125-Y138 HydrophobicContact CG-CD2 4.13Å; R125-Y138 HydrophobicContact CG-CE2 3.67Å
126F98.8Very high97.4Very high5 Ų524.5 Ų24.52%0.02215%0.15CC..EExtended strand (participates in β ladder)trans-91.1122.9158.2-57.8-75.6000107.3V29 A32 N33 P38 W107 F124 V134 L135 I162 T166 M168V29-F126 HydrophobicContact CG1-CB 4.2Å; V29-F126 WeakPolarHBondContact CG1-O 3.48Å; A32-F126 HydrophobicContact CB-CB 4.16Å; A32-F126 HydrophobicContact CB-CD1 3.81Å; A32-F126 HydrophobicContact CB-CD2 3.73Å; A32-F126 HydrophobicContact CB-CE1 4.05Å; A32-F126 HydrophobicContact CB-CE2 3.97Å; A32-F126 HydrophobicContact CB-CG 3.62Å; A32-F126 HydrophobicContact CB-CZ 4.11Å; N33-F126 PolarHBondContact ND2-O 3.39Å; P38-F126 HydrophobicContact CB-CZ 4.39Å; P38-F126 HydrophobicContact CG-CE2 4.21Å; P38-F126 HydrophobicContact CG-CZ 4.46Å; W107-F126 AromaticContact NE1-CD2 3.92Å; F124-F126 HydrophobicContact CE2-CE2 4.09Å; F124-F126 HydrophobicContact CE2-CZ 4.08Å; F126-V134 WeakPolarHBondContact CA-O 3.23Å; F126-L135 HydrophobicContact CD1-CB 4.35Å; F126-L135 HydrophobicContact CD1-CD1 4.46Å; F126-L135 HydrophobicContact CD1-CG 4.42Å; F126-L135 HydrophobicContact CE1-CB 4.44Å; F126-L135 HydrophobicContact CE1-CD1 3.82Å; F126-L135 HydrophobicContact CE1-CG 4.26Å; F126-L135 HydrophobicContact CZ-CD1 4.38Å; F126-I162 HydrophobicContact CE1-CG2 3.85Å; F126-I162 HydrophobicContact CZ-CG2 3.47Å; F126-I162 VanDerWaalsContact CZ-CG2 3.47Å; F126-T166 HydrophobicContact CE1-CG2 4.05Å; F126-T166 VanDerWaalsContact CE1-OG1 3.31Å; F126-T166 WeakPolarHBondContact CE1-OG1 3.2Å; F126-T166 HydrophobicContact CZ-CG2 3.97Å; F126-M168 HydrophobicContact CD1-CG 3.82Å; F126-M168 HydrophobicContact CD1-SD 3.92Å; F126-M168 HydrophobicContact CE1-CG 4.17Å
127D97.6Very high97.6Very high39 Ų3920.9 Ų20.921%0.20913%0.125CC..EExtended strand (participates in β ladder)trans-146.6174.8-177.1-140.3-31.9000111.5V29 R105 V134V29-D127 WeakPolarHBondContact CG2-O 3.4Å; R105-D127 IonicContact NH1-OD2 3.84Å; D127-V134 PolarHBondContact N-O 2.99Å; D127-V134 PolarHBondContact O-N 2.83Å
128V97.1Very high97.7Very high38 Ų3820.8 Ų20.823%0.2312%0.118CC..EExtended strand (participates in β ladder)trans-104.8109.3172.9-177.30000109.1M22 V25 V29 E132M22-V128 HydrophobicContact SD-CG1 4.33Å; V25-V128 HydrophobicContact CG1-CB 4.39Å; V25-V128 HydrophobicContact CG1-CG1 3.79Å; V25-V128 HydrophobicContact CG1-CG2 3.76Å; V29-V128 HydrophobicContact CB-CG2 4.47Å; V29-V128 HydrophobicContact CG2-CG2 3.86Å; V128-E132 CarbonylContact C-O 3.57Å; V128-E132 WeakPolarHBondContact CA-O 3.43Å
129E95.1Very high97.7Very high60 Ų6020.2 Ų20.228%0.2811%0.114SC..EExtended strand (participates in β ladder)trans-112122178.2-70.9-61.6159.300110.1G131 E132 V134 Y136 M172E129-G131 PolarHBondContact O-N 3.14Å; E129-E132 PolarHBondContact N-O 3.28Å; E129-E132 PolarHBondContact O-N 3.04Å; E129-V134 HydrophobicContact CB-CG1 4.27Å; E129-V134 HydrophobicContact CB-CG2 3.74Å; E129-V134 HydrophobicContact CG-CG2 3.49Å; E129-V134 VanDerWaalsContact CG-CG2 3.49Å; E129-Y136 HydrophobicContact CG-CD2 4.07Å; E129-M172 HydrophobicContact CB-SD 3.91Å; E129-M172 HydrophobicContact CG-SD 4.29Å
130C91.9Very high97.7Very high103 Ų10321.2 Ų21.270%0.69612%0.12SC*.THydrogen-bonded Turntrans47.735.1-175.6-65.70000114.3T197C130-T197 HydrophobicContact CB-CG2 3.96Å; C130-T197 WeakPolarHBondContact SG-CG2 3.08Å
131G93Very high97.7Very high30 Ų3021.9 Ų21.931%0.30912%0.123SC..THydrogen-bonded Turntrans81.59.3179.600000115.1E129E129-G131 PolarHBondContact O-N 3.14Å
132E96.1Very high97.7Very high25 Ų2522.7 Ų22.712%0.11713%0.127CC..EExtended strand (participates in β ladder)trans-109.7141172.5-64.3-165111.600111.2V128 E129 V134 K169 K170 R217V128-E132 CarbonylContact C-O 3.57Å; V128-E132 WeakPolarHBondContact CA-O 3.43Å; E129-E132 PolarHBondContact N-O 3.28Å; E129-E132 PolarHBondContact O-N 3.04Å; E132-V134 HydrophobicContact CB-CG1 4.21Å; E132-V134 PolarHBondContact O-N 2.73Å; E132-K169 HydrophobicContact CB-CD 4.1Å; E132-K169 HydrophobicContact CG-CD 4.02Å; E132-K169 VanDerWaalsContact OE1-CD 3.23Å; E132-K169 WeakPolarHBondContact OE1-CD 3.29Å; E132-K169 IonicContact OE1-NZ 2.97Å; E132-K170 WeakPolarHBondContact OE2-CE 3.36Å; E132-K170 IonicContact OE2-NZ 3.38Å; E132-K170 PolarHBondContact OE2-NZ 2.99Å; E132-R217 IonicContact OE1-NH1 3.19Å; E132-R217 PolarHBondContact OE1-NH1 2.59Å; E132-R217 VanDerWaalsContact OE1-NH1 3.15Å; E132-R217 IonicContact OE2-NH1 3.33Å; E132-R217 IonicContact OE2-NH2 2.86Å
133E98.3Very high97.7Very high3 Ų325.5 Ų25.51%0.01414%0.14CC..EExtended strand (participates in β ladder)trans-72119.417062.9-80.2-153.500110.3V25 K28 V29 M168 K169V25-E133 HydrophobicContact CG1-CB 4.04Å; K28-E133 HydrophobicContact CB-CG 4.42Å; K28-E133 HydrophobicContact CD-CG 3.89Å; K28-E133 VanDerWaalsContact CD-OE1 3.32Å; K28-E133 WeakPolarHBondContact CD-OE1 3.35Å; K28-E133 IonicContact NZ-OE1 3.46Å; K28-E133 PolarHBondContact NZ-OE1 3.4Å; V29-E133 HydrophobicContact CG2-CB 3.79Å; E133-M168 HydrophobicContact CB-CE 3.92Å; E133-M168 HydrophobicContact CB-SD 3.86Å; E133-M168 HydrophobicContact CG-CE 4.02Å; E133-M168 HydrophobicContact CG-SD 4.29Å; E133-K169 HydrophobicContact CG-CG 4.26Å; E133-K169 PolarHBondContact O-N 3.42Å; E133-K169 VanDerWaalsContact OE2-CE 3.28Å; E133-K169 WeakPolarHBondContact OE2-CE 3.36Å; E133-K169 IonicContact OE2-NZ 3.75Å
134V98.7Very high97.7Very high0 Ų029.7 Ų29.70%017%0.17CC..EExtended strand (participates in β ladder)trans-134.1157.7-173.3-54.20000112.8F126 D127 E129 E132 K170 M172F126-V134 WeakPolarHBondContact CA-O 3.23Å; D127-V134 PolarHBondContact N-O 2.99Å; D127-V134 PolarHBondContact O-N 2.83Å; E129-V134 HydrophobicContact CB-CG1 4.27Å; E129-V134 HydrophobicContact CB-CG2 3.74Å; E129-V134 HydrophobicContact CG-CG2 3.49Å; E129-V134 VanDerWaalsContact CG-CG2 3.49Å; E132-V134 HydrophobicContact CB-CG1 4.21Å; E132-V134 PolarHBondContact O-N 2.73Å; V134-K170 WeakPolarHBondContact CA-O 3.36Å; V134-K170 HydrophobicContact CB-CG 4.3Å; V134-K170 HydrophobicContact CG1-CD 4.26Å; V134-K170 HydrophobicContact CG1-CG 3.5Å; V134-M172 HydrophobicContact CB-CG 4.35Å; V134-M172 HydrophobicContact CB-SD 4.16Å; V134-M172 HydrophobicContact CG1-CG 4.33Å; V134-M172 HydrophobicContact CG1-SD 3.79Å; V134-M172 HydrophobicContact CG2-SD 4.13Å
135L98.8Very high97.6Very high0 Ų036 Ų360%020%0.197CC..EExtended strand (participates in β ladder)trans-100.5109160.4-171.7161.4000108.2F124 R125 F126 L159 I162 A163 M168 K170 V171 M172F124-L135 HydrophobicContact CB-CD2 3.82Å; F124-L135 HydrophobicContact CD2-CD1 3.87Å; F124-L135 HydrophobicContact CD2-CD2 3.79Å; F124-L135 HydrophobicContact CD2-CG 3.7Å; F124-L135 HydrophobicContact CE2-CD1 3.97Å; F124-L135 HydrophobicContact CE2-CG 4.28Å; F124-L135 HydrophobicContact CG-CD2 4.01Å; F124-L135 HydrophobicContact CG-CG 4.43Å; R125-L135 CarbonylContact O-C 3.5Å; R125-L135 WeakPolarHBondContact O-CA 3.48Å; F126-L135 HydrophobicContact CD1-CB 4.35Å; F126-L135 HydrophobicContact CD1-CD1 4.46Å; F126-L135 HydrophobicContact CD1-CG 4.42Å; F126-L135 HydrophobicContact CE1-CB 4.44Å; F126-L135 HydrophobicContact CE1-CD1 3.82Å; F126-L135 HydrophobicContact CE1-CG 4.26Å; F126-L135 HydrophobicContact CZ-CD1 4.38Å; L135-L159 HydrophobicContact CD1-CB 4.36Å; L135-L159 HydrophobicContact CD2-CB 4Å; L135-L159 HydrophobicContact CD2-CD1 4.08Å; L135-L159 HydrophobicContact CD2-CD2 4.26Å; L135-L159 HydrophobicContact CD2-CG 4.34Å; L135-I162 HydrophobicContact CD1-CB 4.18Å; L135-I162 HydrophobicContact CD1-CG2 3.85Å; L135-A163 HydrophobicContact CB-CB 4.01Å; L135-A163 HydrophobicContact CD1-CB 4.17Å; L135-M168 HydrophobicContact CB-CG 4.44Å; L135-K170 PolarHBondContact N-O 3.19Å; L135-V171 HydrophobicContact CB-CG2 4.44Å; L135-V171 HydrophobicContact CD2-CG1 4.29Å; L135-V171 CarbonylContact O-C 3.56Å; L135-V171 VanDerWaalsContact O-CA 3.28Å; L135-V171 WeakPolarHBondContact O-CA 3.23Å; L135-M172 PolarHBondContact O-N 3.36Å
136Y98.9Very high97.5Very high30 Ų3035.9 Ų35.912%0.11820%0.197CC..EExtended strand (participates in β ladder)trans-94.3116.3179.1-156.5-73.3000110.5F124 R125 E129 Y138 M172 T174F124-Y136 CarbonylContact C-O 3.55Å; F124-Y136 WeakPolarHBondContact CA-O 3.49Å; F124-Y136 VanDerWaalsContact CB-O 3.26Å; F124-Y136 WeakPolarHBondContact CB-O 3.45Å; R125-Y136 PolarHBondContact N-O 3.23Å; R125-Y136 PolarHBondContact O-N 2.77Å; E129-Y136 HydrophobicContact CG-CD2 4.07Å; Y136-Y138 AromaticContact CD1-CD2 3.81Å; Y136-Y138 HydrophobicContact CD1-CD2 3.81Å; Y136-Y138 AromaticContact CD1-CE2 3.81Å; Y136-Y138 HydrophobicContact CD1-CE2 3.81Å; Y136-Y138 HydrophobicContact CD1-CG 4.2Å; Y136-Y138 HydrophobicContact CG-CE2 4.23Å; Y136-Y138 PolarHBondContact O-N 3.12Å; Y136-M172 HydrophobicContact CD2-CB 3.73Å; Y136-M172 HydrophobicContact CE2-CB 4Å; Y136-M172 HydrophobicContact CG-CB 4.39Å; Y136-T174 PolarHBondContact OH-OG1 3.06Å
137C98.9Very high97.5Very high4 Ų440.5 Ų40.53%0.02721%0.214CC..EExtended strand (participates in β ladder)trans-87.5102.4173.9173.80000109.2S122 L159 M172 L173S122-C137 PolarHBondContact OG-SG 3.08Å; C137-L159 HydrophobicContact CB-CD1 3.79Å; C137-M172 PolarHBondContact N-O 3.06Å; C137-L173 HydrophobicContact CB-CB 4.18Å; C137-L173 WeakPolarHBondContact O-CB 3.33Å
138Y98.7Very high97.5Very high62 Ų6250.4 Ų50.424%0.24325%0.249CC..EExtended strand (participates in β ladder)trans-73.1-45177.5-77.1-99.4000111.2E100 H123 R125 Y136E100-Y138 HydrophobicContact CG-CD1 4.06Å; E100-Y138 HydrophobicContact CG-CE1 4.25Å; E100-Y138 WeakPolarHBondContact OE1-CD1 3.4Å; H123-Y138 AromaticContact CE1-CD2 3.98Å; H123-Y138 AromaticContact CE1-CG 3.66Å; H123-Y138 WeakPolarHBondContact ND1-CB 3.28Å; H123-Y138 AromaticContact ND1-CG 3.94Å; H123-Y138 PolarHBondContact O-N 3.06Å; R125-Y138 HydrophobicContact CB-CE2 4.02Å; R125-Y138 HydrophobicContact CG-CD2 4.13Å; R125-Y138 HydrophobicContact CG-CE2 3.67Å; Y136-Y138 AromaticContact CD1-CD2 3.81Å; Y136-Y138 HydrophobicContact CD1-CD2 3.81Å; Y136-Y138 AromaticContact CD1-CE2 3.81Å; Y136-Y138 HydrophobicContact CD1-CE2 3.81Å; Y136-Y138 HydrophobicContact CD1-CG 4.2Å; Y136-Y138 HydrophobicContact CG-CE2 4.23Å; Y136-Y138 PolarHBondContact O-N 3.12Å
139E98.8Very high97.5Very high8 Ų852.1 Ų52.14%0.03725%0.253CS..EExtended strand (participates in β ladder)trans-137.9145.1-178.2-61.2-65.7166.300110.8T77 K97 F121 S122 H123 Q141T77-E139 HydrophobicContact CG2-CG 4.27Å; K97-E139 IonicContact NZ-OE1 2.77Å; K97-E139 PolarHBondContact NZ-OE1 3.03Å; F121-E139 HydrophobicContact CE2-CB 3.88Å; F121-E139 HydrophobicContact CZ-CB 4.11Å; S122-E139 CarbonylContact C-O 3.56Å; S122-E139 WeakPolarHBondContact CA-O 3.1Å; S122-E139 VanDerWaalsContact CB-O 3.32Å; S122-E139 WeakPolarHBondContact CB-O 3.3Å; S122-E139 PolarHBondContact OG-O 2.95Å; H123-E139 HydrophobicContact CB-CB 4.17Å; H123-E139 PolarHBondContact N-O 3.25Å; H123-E139 PolarHBondContact O-N 3.47Å; H123-E139 VanDerWaalsContact O-N 3.13Å; E139-Q141 HydrophobicContact CB-CG 4.26Å; E139-Q141 PolarHBondContact OE2-NE2 3.31Å
140V98.8Very high97.6Very high30 Ų3050.9 Ų50.918%0.18226%0.257CS..EExtended strand (participates in β ladder)trans-138107.7161570000108.2F121 L142 L155 I156 F186F121-V140 CarbonylContact O-C 3.58Å; F121-V140 WeakPolarHBondContact O-CA 3.35Å; V140-L142 HydrophobicContact CG2-CD1 4.1Å; V140-L155 HydrophobicContact CG2-CD1 4.4Å; V140-I156 HydrophobicContact CB-CD1 4.11Å; V140-I156 HydrophobicContact CG1-CD1 4.08Å; V140-I156 HydrophobicContact CG2-CD1 4.16Å; V140-I156 HydrophobicContact CG2-CG1 4.49Å; V140-F186 HydrophobicContact CG1-CE1 4.48Å; V140-F186 HydrophobicContact CG1-CZ 3.72Å
141Q98.9Very high98Very high13 Ų1346 Ų466%0.06122%0.224CC..EExtended strand (participates in β ladder)trans-127.4133.5-168.8-58.9-63.9-17.500110.3L76 N80 A120 F121 E139L76-Q141 HydrophobicContact CD2-CB 3.92Å; L76-Q141 HydrophobicContact CG-CB 4.06Å; N80-Q141 VanDerWaalsContact CB-OE1 3.3Å; N80-Q141 PolarHBondContact ND2-OE1 3.47Å; A120-Q141 CarbonylContact C-O 3.59Å; A120-Q141 VanDerWaalsContact CA-O 3.23Å; A120-Q141 WeakPolarHBondContact CA-O 3.32Å; F121-Q141 HydrophobicContact CD1-CB 3.96Å; F121-Q141 HydrophobicContact CE1-CB 3.46Å; F121-Q141 VanDerWaalsContact CE1-CB 3.46Å; F121-Q141 HydrophobicContact CE1-CG 3.82Å; F121-Q141 HydrophobicContact CZ-CB 3.97Å; F121-Q141 HydrophobicContact CZ-CG 3.81Å; F121-Q141 PolarHBondContact N-O 3.26Å; F121-Q141 PolarHBondContact O-N 2.73Å; E139-Q141 HydrophobicContact CB-CG 4.26Å; E139-Q141 PolarHBondContact OE2-NE2 3.31Å
142L98.8Very high98.2Very high18 Ų1845.2 Ų45.29%0.09422%0.215CC..EExtended strand (participates in β ladder)trans-126135.2-179.7-8069.5000108.9A120 V140 R147 L151 L155A120-L142 HydrophobicContact CB-CB 4.34Å; A120-L142 HydrophobicContact CB-CD1 4.09Å; A120-L142 HydrophobicContact CB-CG 3.66Å; V140-L142 HydrophobicContact CG2-CD1 4.1Å; L142-R147 HydrophobicContact CB-CG 3.98Å; L142-R147 PolarHBondContact O-NE 2.81Å; L142-R147 PolarHBondContact O-NH2 3.01Å; L142-L151 HydrophobicContact CD2-CB 4.01Å; L142-L151 HydrophobicContact CD2-CD2 4.21Å; L142-L151 HydrophobicContact CD2-CG 4.19Å; L142-L151 HydrophobicContact CG-CD2 4.45Å; L142-L155 HydrophobicContact CD1-CD1 4.26Å
143E98.6Very high98.3Very high59 Ų5948.3 Ų48.328%0.27623%0.228SC..  trans-50.8140.3162.8-73.5-72.2178.700109.9W72 L76 L119 K145 M146W72-E143 HydrophobicContact CZ2-CG 4.27Å; W72-E143 PolarHBondContact NE1-OE1 3.46Å; W72-E143 VanDerWaalsContact NE1-OE1 3.12Å; L76-E143 HydrophobicContact CD1-CG 4.49Å; L76-E143 HydrophobicContact CD2-CG 4.48Å; L119-E143 HydrophobicContact CD2-CG 4.35Å; L119-E143 WeakPolarHBondContact O-CB 3.49Å; L119-E143 VanDerWaalsContact O-CG 3.28Å; L119-E143 WeakPolarHBondContact O-CG 3.47Å; L119-E143 PolarHBondContact O-N 3.35Å; E143-K145 HydrophobicContact CB-CG 4.27Å; E143-K145 PolarHBondContact O-N 2.97Å; E143-K145 VanDerWaalsContact O-N 3.13Å; E143-M146 HydrophobicContact CB-CG 3.9Å; E143-M146 WeakPolarHBondContact O-CB 3.32Å; E143-M146 PolarHBondContact O-N 2.93Å
144S97.9Very high98.4Very high88 Ų8848.4 Ų48.462%0.61523%0.229SC*.G310 helixtrans-53.6-41.2-173.9-174.40000112.3M146 R147S144-M146 PolarHBondContact O-N 2.85Å; S144-M146 VanDerWaalsContact O-N 3.08Å; S144-R147 PolarHBondContact O-N 3.47Å
145K97Very high98.4Very high131 Ų13148.4 Ų48.457%0.5723%0.229SC*.G310 helixtrans-63-13.9177.868.8-176-178.5-1780115.1L119 E143 K149L119-K145 VanDerWaalsContact CD2-CE 3.45Å; E143-K145 HydrophobicContact CB-CG 4.27Å; E143-K145 PolarHBondContact O-N 2.97Å; E143-K145 VanDerWaalsContact O-N 3.13Å; K145-K149 WeakPolarHBondContact O-CE 3.46Å; K145-K149 PolarHBondContact O-NZ 2.9Å
146M97.9Very high98.4Very high8 Ų848.4 Ų48.44%0.03923%0.229CC..G310 helixtrans-102.2-10.4-177.8-53.2-56.6-78.100113L53 L55 L119 E143 S144 L151L53-M146 HydrophobicContact CD1-CE 3.82Å; L53-M146 HydrophobicContact CD2-CE 3.67Å; L53-M146 HydrophobicContact CD2-SD 3.97Å; L53-M146 HydrophobicContact CG-CE 4.28Å; L55-M146 HydrophobicContact CD1-CE 3.41Å; L55-M146 VanDerWaalsContact CD1-CE 3.41Å; L55-M146 HydrophobicContact CD2-CE 3.78Å; L55-M146 HydrophobicContact CG-CE 4.11Å; L119-M146 HydrophobicContact CB-CE 3.99Å; L119-M146 HydrophobicContact CB-CG 4.03Å; L119-M146 HydrophobicContact CB-SD 4.37Å; L119-M146 HydrophobicContact CD1-CE 3.67Å; L119-M146 HydrophobicContact CD1-SD 4.01Å; L119-M146 HydrophobicContact CG-CE 4.47Å; E143-M146 HydrophobicContact CB-CG 3.9Å; E143-M146 WeakPolarHBondContact O-CB 3.32Å; E143-M146 PolarHBondContact O-N 2.93Å; S144-M146 PolarHBondContact O-N 2.85Å; S144-M146 VanDerWaalsContact O-N 3.08Å; M146-L151 HydrophobicContact CB-CD2 4.16Å; M146-L151 HydrophobicContact CE-CD2 4.17Å
147R97.7Very high98.4Very high102 Ų10250.4 Ų50.439%0.38524%0.239SC..THydrogen-bonded Turntrans-71.2159.5-177.2-62.6179.6-171.21725.8111.6N80 L142 S144 K149N80-R147 PolarHBondContact ND2-NH2 2.93Å; N80-R147 VanDerWaalsContact ND2-NH2 3.11Å; N80-R147 PolarHBondContact OD1-NH2 3.47Å; L142-R147 HydrophobicContact CB-CG 3.98Å; L142-R147 PolarHBondContact O-NE 2.81Å; L142-R147 PolarHBondContact O-NH2 3.01Å; S144-R147 PolarHBondContact O-N 3.47Å; R147-K149 PolarHBondContact O-N 2.9Å
148R97.1Very high98.4Very high246 Ų24650.2 Ų50.293%0.92824%0.238SC*.THydrogen-bonded Turntrans58.117.1178.2-52.4-56.7-61.1-142.3-1.8115.3
149K97.6Very high98.4Very high75 Ų7547.2 Ų47.233%0.32623%0.226SC..SBendtrans-109.317.1176.2-66.1173.5-179.11740113.4Y48 H51 L53 K145 R147 L151Y48-K149 PolarHBondContact OH-O 2.57Å; H51-K149 HydrophobicContact CB-CB 4.17Å; H51-K149 PolarHBondContact CD2-O 3.4Å; H51-K149 VanDerWaalsContact CD2-O 3.29Å; L53-K149 HydrophobicContact CD1-CB 3.73Å; L53-K149 HydrophobicContact CD1-CD 3.82Å; L53-K149 HydrophobicContact CD1-CG 4.44Å; L53-K149 HydrophobicContact CD2-CD 3.74Å; L53-K149 HydrophobicContact CG-CB 4.34Å; L53-K149 HydrophobicContact CG-CD 3.83Å; K145-K149 WeakPolarHBondContact O-CE 3.46Å; K145-K149 PolarHBondContact O-NZ 2.9Å; R147-K149 PolarHBondContact O-N 2.9Å; K149-L151 VanDerWaalsContact C-N 3.3Å; K149-L151 PolarHBondContact O-N 2.98Å
150G98.1Very high98.4Very high34 Ų3448.2 Ų48.235%0.35123%0.231SC..SBendtrans82.6-11.7179.700000116.2Y48 G152 K153 F154Y48-G150 WeakPolarHBondContact OH-CA 3.43Å; G150-G152 PolarHBondContact O-N 2.96Å; G150-K153 PolarHBondContact O-N 2.9Å; G150-F154 PolarHBondContact O-N 2.98Å
151L98.6Very high98.3Very high1 Ų149.1 Ų49.11%0.00523%0.234CC..Hα-helixtrans-59-43.8-176.1-178.960.9000113.4Y48 L53 L55 I57 A111 A120 L142 M146 K149 K153 F154 L155Y48-L151 HydrophobicContact CD1-CD1 4.13Å; Y48-L151 HydrophobicContact CD2-CD1 4.5Å; Y48-L151 HydrophobicContact CE1-CB 4.41Å; Y48-L151 HydrophobicContact CG-CD1 4.06Å; L53-L151 HydrophobicContact CD1-CB 4.41Å; L55-L151 HydrophobicContact CD1-CD1 3.97Å; L55-L151 HydrophobicContact CD1-CD2 3.6Å; L55-L151 HydrophobicContact CD1-CG 4.42Å; I57-L151 HydrophobicContact CD1-CD1 4.45Å; A111-L151 HydrophobicContact CB-CD1 4.31Å; A111-L151 HydrophobicContact CB-CD2 4.34Å; A120-L151 HydrophobicContact CB-CD2 3.71Å; A120-L151 HydrophobicContact CB-CG 4.42Å; L142-L151 HydrophobicContact CD2-CB 4.01Å; L142-L151 HydrophobicContact CD2-CD2 4.21Å; L142-L151 HydrophobicContact CD2-CG 4.19Å; L142-L151 HydrophobicContact CG-CD2 4.45Å; M146-L151 HydrophobicContact CB-CD2 4.16Å; M146-L151 HydrophobicContact CE-CD2 4.17Å; K149-L151 VanDerWaalsContact C-N 3.3Å; K149-L151 PolarHBondContact O-N 2.98Å; L151-K153 VanDerWaalsContact C-N 3.34Å; L151-K153 PolarHBondContact O-N 2.79Å; L151-F154 WeakPolarHBondContact O-CB 3.28Å; L151-F154 PolarHBondContact O-N 3.33Å; L151-F154 VanDerWaalsContact O-N 3.09Å; L151-L155 HydrophobicContact CD1-CD2 4.48Å; L151-L155 HydrophobicContact CD1-CG 4.38Å; L151-L155 WeakPolarHBondContact O-CG 3.2Å; L151-L155 PolarHBondContact O-N 3.36Å
152G98.6Very high98.3Very high13 Ų1348.5 Ų48.513%0.13423%0.231CC..Hα-helixtrans-61.4-42.6179.100000112.4G150 F154 L155 I156G150-G152 PolarHBondContact O-N 2.96Å; G152-F154 VanDerWaalsContact C-N 3.3Å; G152-F154 PolarHBondContact O-N 2.94Å; G152-L155 PolarHBondContact O-N 2.92Å; G152-I156 WeakPolarHBondContact O-CG1 3.5Å; G152-I156 PolarHBondContact O-N 2.92Å
153K98.6Very high98.3Very high89 Ų8947.7 Ų47.739%0.38723%0.227SC..Hα-helixtrans-59.8-43.4173.5172.5162-173.6168.90110.9G150 L151 I156 Q157 F185 L190G150-K153 PolarHBondContact O-N 2.9Å; L151-K153 VanDerWaalsContact C-N 3.34Å; L151-K153 PolarHBondContact O-N 2.79Å; K153-I156 PolarHBondContact O-N 2.94Å; K153-Q157 HydrophobicContact CG-CG 4.37Å; K153-Q157 WeakPolarHBondContact O-CB 3.23Å; K153-Q157 VanDerWaalsContact O-CG 3.25Å; K153-Q157 WeakPolarHBondContact O-CG 3.42Å; K153-Q157 PolarHBondContact O-N 2.82Å; K153-F185 HydrophobicContact CB-CE2 4.06Å; K153-F185 HydrophobicContact CB-CZ 4.48Å; K153-L190 HydrophobicContact CB-CD2 4.38Å; K153-L190 HydrophobicContact CD-CD2 4.28Å; K153-L190 HydrophobicContact CG-CD2 3.83Å
154F98.8Very high98.3Very high6 Ų646.9 Ų46.93%0.02623%0.225CC..Hα-helixtrans-62.5-44.3179.6-171.7-111.5000112.7F45 Y48 I57 G150 L151 G152 I156 Q157 I158F45-F154 HydrophobicContact CB-CZ 4.24Å; F45-F154 HydrophobicContact CD1-CD2 4.42Å; F45-F154 AromaticContact CD1-CE2 3.52Å; F45-F154 HydrophobicContact CD1-CE2 3.52Å; F45-F154 AromaticContact CD1-CZ 3.76Å; F45-F154 HydrophobicContact CD1-CZ 3.76Å; F45-F154 AromaticContact CE1-CE2 3.96Å; F45-F154 HydrophobicContact CE1-CE2 3.96Å; F45-F154 HydrophobicContact CG-CZ 4.38Å; Y48-F154 HydrophobicContact CD2-CB 3.89Å; Y48-F154 AromaticContact CD2-CD1 3.4Å; Y48-F154 HydrophobicContact CD2-CD1 3.4Å; Y48-F154 AromaticContact CD2-CD2 3.95Å; Y48-F154 HydrophobicContact CD2-CD2 3.95Å; Y48-F154 AromaticContact CD2-CE1 3.76Å; Y48-F154 HydrophobicContact CD2-CE1 3.76Å; Y48-F154 HydrophobicContact CD2-CE2 4.28Å; Y48-F154 AromaticContact CD2-CG 3.47Å; Y48-F154 HydrophobicContact CD2-CG 3.47Å; Y48-F154 VanDerWaalsContact CD2-CG 3.47Å; Y48-F154 HydrophobicContact CD2-CZ 4.17Å; Y48-F154 HydrophobicContact CE2-CB 3.76Å; Y48-F154 HydrophobicContact CE2-CD1 4.16Å; Y48-F154 HydrophobicContact CE2-CD2 4.17Å; Y48-F154 AromaticContact CE2-CG 3.79Å; Y48-F154 HydrophobicContact CE2-CG 3.79Å; Y48-F154 HydrophobicContact CG-CD1 4.12Å; Y48-F154 HydrophobicContact CG-CE1 4.34Å; I57-F154 HydrophobicContact CG1-CE1 4.01Å; G150-F154 PolarHBondContact O-N 2.98Å; L151-F154 WeakPolarHBondContact O-CB 3.28Å; L151-F154 PolarHBondContact O-N 3.33Å; L151-F154 VanDerWaalsContact O-N 3.09Å; G152-F154 VanDerWaalsContact C-N 3.3Å; G152-F154 PolarHBondContact O-N 2.94Å; F154-I156 PolarHBondContact O-N 2.96Å; F154-Q157 WeakPolarHBondContact O-CB 3.38Å; F154-Q157 PolarHBondContact O-N 3.25Å; F154-I158 HydrophobicContact CD1-CD1 3.89Å; F154-I158 HydrophobicContact CE1-CD1 3.66Å; F154-I158 HydrophobicContact CZ-CD1 4.19Å; F154-I158 WeakPolarHBondContact O-CG1 3.37Å; F154-I158 PolarHBondContact O-N 3.35Å
155L98.8Very high98.3Very high0 Ų045.2 Ų45.20%021%0.213CC..Hα-helixtrans-60.9-44.9176.5-64.1179.6000111.7I57 L109 A120 V140 L142 L151 G152 Q157 I158 L159I57-L155 HydrophobicContact CD1-CD2 4.25Å; I57-L155 HydrophobicContact CG2-CD2 4.47Å; L109-L155 HydrophobicContact CD2-CB 4.11Å; L109-L155 HydrophobicContact CD2-CD2 3.6Å; L109-L155 HydrophobicContact CD2-CG 4.43Å; L109-L155 HydrophobicContact CG-CD2 4.02Å; A120-L155 HydrophobicContact CB-CD1 3.99Å; V140-L155 HydrophobicContact CG2-CD1 4.4Å; L142-L155 HydrophobicContact CD1-CD1 4.26Å; L151-L155 HydrophobicContact CD1-CD2 4.48Å; L151-L155 HydrophobicContact CD1-CG 4.38Å; L151-L155 WeakPolarHBondContact O-CG 3.2Å; L151-L155 PolarHBondContact O-N 3.36Å; G152-L155 PolarHBondContact O-N 2.92Å; L155-Q157 VanDerWaalsContact C-N 3.34Å; L155-Q157 PolarHBondContact O-N 3.24Å; L155-I158 WeakPolarHBondContact O-CB 3.33Å; L155-I158 PolarHBondContact O-N 3.31Å; L155-I158 VanDerWaalsContact O-N 3.17Å; L155-L159 PolarHBondContact O-N 2.98Å; L155-L159 VanDerWaalsContact O-N 3.11Å
156I98.8Very high98.4Very high0 Ų039.8 Ų39.80%019%0.191CC..Hα-helixtrans-68.4-33.2178.4-59.8-60.7000112.2V140 G152 K153 F154 I158 L159 Q160 F185 F186 L190 F192V140-I156 HydrophobicContact CB-CD1 4.11Å; V140-I156 HydrophobicContact CG1-CD1 4.08Å; V140-I156 HydrophobicContact CG2-CD1 4.16Å; V140-I156 HydrophobicContact CG2-CG1 4.49Å; G152-I156 WeakPolarHBondContact O-CG1 3.5Å; G152-I156 PolarHBondContact O-N 2.92Å; K153-I156 PolarHBondContact O-N 2.94Å; F154-I156 PolarHBondContact O-N 2.96Å; I156-I158 VanDerWaalsContact C-N 3.31Å; I156-L159 HydrophobicContact CD1-CD1 4.02Å; I156-L159 PolarHBondContact O-N 3.26Å; I156-Q160 WeakPolarHBondContact O-CG 3.38Å; I156-Q160 PolarHBondContact O-N 2.75Å; I156-F185 HydrophobicContact CG1-CE1 4.16Å; I156-F185 HydrophobicContact CG1-CZ 4.25Å; I156-F186 HydrophobicContact CD1-CE1 4.09Å; I156-F186 HydrophobicContact CG1-CE1 4.08Å; I156-L190 HydrophobicContact CB-CD1 3.85Å; I156-L190 HydrophobicContact CG1-CD1 4.08Å; I156-L190 HydrophobicContact CG2-CD1 3.62Å; I156-F192 HydrophobicContact CG2-CE2 3.9Å; I156-F192 HydrophobicContact CG2-CZ 3.93Å
157Q98.6Very high98.4Very high71 Ų7143.9 Ų43.933%0.33221%0.21SC..Hα-helixtrans-63.8-37.9171.9-75.5176-40.700111.9K153 F154 L155 Q160 L161K153-Q157 HydrophobicContact CG-CG 4.37Å; K153-Q157 WeakPolarHBondContact O-CB 3.23Å; K153-Q157 VanDerWaalsContact O-CG 3.25Å; K153-Q157 WeakPolarHBondContact O-CG 3.42Å; K153-Q157 PolarHBondContact O-N 2.82Å; F154-Q157 WeakPolarHBondContact O-CB 3.38Å; F154-Q157 PolarHBondContact O-N 3.25Å; L155-Q157 VanDerWaalsContact C-N 3.34Å; L155-Q157 PolarHBondContact O-N 3.24Å; Q157-Q160 PolarHBondContact O-N 3.21Å; Q157-L161 WeakPolarHBondContact O-CG 3.43Å; Q157-L161 PolarHBondContact O-N 3.12Å
158I98.8Very high98.4Very high0 Ų039 Ų390%019%0.192CC..Hα-helixtrans-61.6-44.4173.2-70.9169.2000110.7L39 F45 I57 L109 F154 L155 I156 Q160 L161 I162L39-I158 HydrophobicContact CD1-CG2 3.51Å; F45-I158 HydrophobicContact CB-CD1 4.13Å; F45-I158 HydrophobicContact CB-CG1 3.99Å; F45-I158 HydrophobicContact CD1-CG1 3.98Å; F45-I158 HydrophobicContact CG-CG1 4.37Å; I57-I158 HydrophobicContact CG2-CD1 4Å; L109-I158 HydrophobicContact CD1-CG2 3.92Å; L109-I158 HydrophobicContact CD2-CB 3.84Å; L109-I158 HydrophobicContact CD2-CD1 4.13Å; L109-I158 HydrophobicContact CD2-CG2 3.64Å; L109-I158 HydrophobicContact CG-CG2 4.47Å; F154-I158 HydrophobicContact CD1-CD1 3.89Å; F154-I158 HydrophobicContact CE1-CD1 3.66Å; F154-I158 HydrophobicContact CZ-CD1 4.19Å; F154-I158 WeakPolarHBondContact O-CG1 3.37Å; F154-I158 PolarHBondContact O-N 3.35Å; L155-I158 WeakPolarHBondContact O-CB 3.33Å; L155-I158 PolarHBondContact O-N 3.31Å; L155-I158 VanDerWaalsContact O-N 3.17Å; I156-I158 VanDerWaalsContact C-N 3.31Å; I158-Q160 VanDerWaalsContact C-N 3.29Å; I158-Q160 PolarHBondContact O-N 3.17Å; I158-L161 WeakPolarHBondContact O-CB 3.08Å; I158-L161 PolarHBondContact O-N 3.39Å; I158-L161 VanDerWaalsContact O-N 3.11Å; I158-I162 HydrophobicContact CG2-CD1 3.67Å; I158-I162 HydrophobicContact CG2-CG1 4.26Å; I158-I162 WeakPolarHBondContact O-CG1 3.34Å; I158-I162 PolarHBondContact O-N 3.34Å
159L98.9Very high98.5Very high0 Ų029.1 Ų29.10%016%0.155CC..Hα-helixtrans-59.5-39.9175.5-59.5-172.9000112L109 F124 L135 C137 L155 I156 L161 I162 A163L109-L159 HydrophobicContact CD2-CD2 4.4Å; F124-L159 HydrophobicContact CB-CD2 4.48Å; F124-L159 HydrophobicContact CD1-CD2 3.56Å; F124-L159 HydrophobicContact CD2-CD2 4.46Å; F124-L159 HydrophobicContact CE1-CD2 3.78Å; F124-L159 HydrophobicContact CG-CD2 3.93Å; F124-L159 HydrophobicContact CZ-CD2 4.32Å; L135-L159 HydrophobicContact CD1-CB 4.36Å; L135-L159 HydrophobicContact CD2-CB 4Å; L135-L159 HydrophobicContact CD2-CD1 4.08Å; L135-L159 HydrophobicContact CD2-CD2 4.26Å; L135-L159 HydrophobicContact CD2-CG 4.34Å; C137-L159 HydrophobicContact CB-CD1 3.79Å; L155-L159 PolarHBondContact O-N 2.98Å; L155-L159 VanDerWaalsContact O-N 3.11Å; I156-L159 HydrophobicContact CD1-CD1 4.02Å; I156-L159 PolarHBondContact O-N 3.26Å; L159-L161 PolarHBondContact O-N 3.18Å; L159-I162 PolarHBondContact O-N 2.84Å; L159-A163 VanDerWaalsContact O-CB 3.29Å; L159-A163 WeakPolarHBondContact O-CB 3.39Å; L159-A163 PolarHBondContact O-N 2.94Å
160Q98.7Very high98.5Very high28 Ų2825.6 Ų25.613%0.13114%0.14CC..Hα-helixtrans-64.6-37174.9-7017147.500112.9I156 Q157 I158 N164 V171I156-Q160 WeakPolarHBondContact O-CG 3.38Å; I156-Q160 PolarHBondContact O-N 2.75Å; Q157-Q160 PolarHBondContact O-N 3.21Å; I158-Q160 VanDerWaalsContact C-N 3.29Å; I158-Q160 PolarHBondContact O-N 3.17Å; Q160-N164 WeakPolarHBondContact O-CB 3.35Å; Q160-N164 PolarHBondContact O-N 3.15Å; Q160-N164 PolarHBondContact O-ND2 2.94Å; Q160-V171 HydrophobicContact CG-CG2 4.01Å
161L98.5Very high98.5Very high50 Ų5024 Ų2426%0.26212%0.123SC..Hα-helixtrans-66.4-46.5175.3-71.5171.9000111.3F42 F45 Q157 I158 L159 N164 S165F42-L161 HydrophobicContact CD1-CD1 4.49Å; F42-L161 HydrophobicContact CD2-CB 4.3Å; F42-L161 HydrophobicContact CE1-CB 4.17Å; F42-L161 HydrophobicContact CE1-CD2 4.37Å; F42-L161 HydrophobicContact CE2-CB 3.95Å; F42-L161 HydrophobicContact CZ-CB 3.86Å; F42-L161 WeakPolarHBondContact CZ-O 3.5Å; F45-L161 HydrophobicContact CD1-CD1 3.81Å; F45-L161 HydrophobicContact CD2-CD1 3.94Å; F45-L161 HydrophobicContact CE1-CD1 3.59Å; F45-L161 HydrophobicContact CE2-CD1 3.72Å; F45-L161 HydrophobicContact CG-CD1 3.99Å; F45-L161 HydrophobicContact CZ-CD1 3.54Å; Q157-L161 WeakPolarHBondContact O-CG 3.43Å; Q157-L161 PolarHBondContact O-N 3.12Å; I158-L161 WeakPolarHBondContact O-CB 3.08Å; I158-L161 PolarHBondContact O-N 3.39Å; I158-L161 VanDerWaalsContact O-N 3.11Å; L159-L161 PolarHBondContact O-N 3.18Å; L161-N164 PolarHBondContact O-N 3.22Å; L161-S165 PolarHBondContact O-N 2.93Å; L161-S165 PolarHBondContact O-OG 2.92Å
162I98.6Very high98.6Very high0 Ų024 Ų240%012%0.124CC..Hα-helixtrans-60.1-48.8176.6-68.7169.5000110.2P38 F42 F124 F126 L135 I158 L159 N164 S165 T166P38-I162 HydrophobicContact CB-CD1 4.19Å; P38-I162 HydrophobicContact CB-CG1 4.3Å; P38-I162 HydrophobicContact CB-CG2 3.75Å; F42-I162 HydrophobicContact CE2-CG1 4.45Å; F124-I162 HydrophobicContact CZ-CD1 4.44Å; F126-I162 HydrophobicContact CE1-CG2 3.85Å; F126-I162 HydrophobicContact CZ-CG2 3.47Å; F126-I162 VanDerWaalsContact CZ-CG2 3.47Å; L135-I162 HydrophobicContact CD1-CB 4.18Å; L135-I162 HydrophobicContact CD1-CG2 3.85Å; I158-I162 HydrophobicContact CG2-CD1 3.67Å; I158-I162 HydrophobicContact CG2-CG1 4.26Å; I158-I162 WeakPolarHBondContact O-CG1 3.34Å; I158-I162 PolarHBondContact O-N 3.34Å; L159-I162 PolarHBondContact O-N 2.84Å; I162-N164 VanDerWaalsContact C-N 3.26Å; I162-N164 PolarHBondContact O-N 2.59Å; I162-S165 PolarHBondContact O-N 3.32Å; I162-S165 VanDerWaalsContact O-N 3.14Å; I162-S165 PolarHBondContact O-OG 2.89Å; I162-T166 HydrophobicContact CG2-CG2 4.44Å; I162-T166 PolarHBondContact O-N 2.87Å; I162-T166 PolarHBondContact O-OG1 3.4Å
163A98.6Very high98.6Very high0 Ų023.6 Ų23.60%012%0.118CC..Hα-helixtrans-57.4-38.9176.700000112.3L135 L159 Q167 M168 V171 T218L135-A163 HydrophobicContact CB-CB 4.01Å; L135-A163 HydrophobicContact CD1-CB 4.17Å; L159-A163 VanDerWaalsContact O-CB 3.29Å; L159-A163 WeakPolarHBondContact O-CB 3.39Å; L159-A163 PolarHBondContact O-N 2.94Å; A163-Q167 PolarHBondContact O-N 3.28Å; A163-Q167 VanDerWaalsContact O-N 3.11Å; A163-M168 HydrophobicContact CB-CB 4.06Å; A163-M168 PolarHBondContact O-N 3.43Å; A163-V171 HydrophobicContact CB-CG2 3.59Å; A163-T218 HydrophobicContact CB-CG2 3.86Å
164N98.3Very high98.6Very high42 Ų4221.3 Ų21.323%0.22511%0.112CC..Hα-helixtrans-68.4-42.3175.1-88.9-81.1000113Q160 L161 I162 T166 Q167 T218 K219 H220Q160-N164 WeakPolarHBondContact O-CB 3.35Å; Q160-N164 PolarHBondContact O-N 3.15Å; Q160-N164 PolarHBondContact O-ND2 2.94Å; L161-N164 PolarHBondContact O-N 3.22Å; I162-N164 VanDerWaalsContact C-N 3.26Å; I162-N164 PolarHBondContact O-N 2.59Å; N164-T166 VanDerWaalsContact C-N 3.33Å; N164-Q167 PolarHBondContact O-N 2.93Å; N164-T218 WeakPolarHBondContact OD1-CB 3.12Å; N164-K219 WeakPolarHBondContact OD1-CG 2.82Å; N164-K219 PolarHBondContact OD1-N 3.01Å; N164-H220 PolarHBondContact O-NE2 2.92Å
165S98Very high98.5Very high54 Ų5421.4 Ų21.438%0.37811%0.113SC..Hα-helixtrans-70.7-31.2-18057.30000112.7L161 I162 Q167L161-S165 PolarHBondContact O-N 2.93Å; L161-S165 PolarHBondContact O-OG 2.92Å; I162-S165 PolarHBondContact O-N 3.32Å; I162-S165 VanDerWaalsContact O-N 3.14Å; I162-S165 PolarHBondContact O-OG 2.89Å; S165-Q167 VanDerWaalsContact C-N 3.3Å
166T98.3Very high98.5Very high16 Ų1621.7 Ų21.710%0.09811%0.114CC..THydrogen-bonded Turntrans-89.44.7175.662.40000113.4A32 L35 F126 I162 N164 M168A32-T166 HydrophobicContact CB-CG2 3.95Å; L35-T166 HydrophobicContact CD1-CG2 3.68Å; F126-T166 HydrophobicContact CE1-CG2 4.05Å; F126-T166 VanDerWaalsContact CE1-OG1 3.31Å; F126-T166 WeakPolarHBondContact CE1-OG1 3.2Å; F126-T166 HydrophobicContact CZ-CG2 3.97Å; I162-T166 HydrophobicContact CG2-CG2 4.44Å; I162-T166 PolarHBondContact O-N 2.87Å; I162-T166 PolarHBondContact O-OG1 3.4Å; N164-T166 VanDerWaalsContact C-N 3.33Å; T166-M168 WeakPolarHBondContact O-CE 3.47Å; T166-M168 PolarHBondContact O-N 3.12Å; T166-M168 WeakPolarHBondContact OG1-CG 3.29Å
167Q98Very high98.4Very high95 Ų9524.5 Ų24.544%0.44413%0.126SC..THydrogen-bonded Turntrans61.426.5175.3-48.6168.833.300113.9A163 N164 S165A163-Q167 PolarHBondContact O-N 3.28Å; A163-Q167 VanDerWaalsContact O-N 3.11Å; N164-Q167 PolarHBondContact O-N 2.93Å; S165-Q167 VanDerWaalsContact C-N 3.3Å
168M98.6Very high98.4Very high0 Ų023.5 Ų23.50%012%0.121CC..  trans-64.2146.1168.1-59.7-61.998.100109.1K28 V29 A32 F126 E133 L135 A163 T166 T218K28-M168 HydrophobicContact CB-CE 3.92Å; V29-M168 HydrophobicContact CG2-CE 4.46Å; V29-M168 HydrophobicContact CG2-SD 4.29Å; A32-M168 HydrophobicContact CB-CE 4.38Å; F126-M168 HydrophobicContact CD1-CG 3.82Å; F126-M168 HydrophobicContact CD1-SD 3.92Å; F126-M168 HydrophobicContact CE1-CG 4.17Å; E133-M168 HydrophobicContact CB-CE 3.92Å; E133-M168 HydrophobicContact CB-SD 3.86Å; E133-M168 HydrophobicContact CG-CE 4.02Å; E133-M168 HydrophobicContact CG-SD 4.29Å; L135-M168 HydrophobicContact CB-CG 4.44Å; A163-M168 HydrophobicContact CB-CB 4.06Å; A163-M168 PolarHBondContact O-N 3.43Å; T166-M168 WeakPolarHBondContact O-CE 3.47Å; T166-M168 PolarHBondContact O-N 3.12Å; T166-M168 WeakPolarHBondContact OG1-CG 3.29Å; M168-T218 WeakPolarHBondContact O-CB 3.4Å; M168-T218 VanDerWaalsContact O-CG2 3.23Å; M168-T218 WeakPolarHBondContact O-CG2 3.26Å; M168-T218 PolarHBondContact O-OG1 3.36Å
169K98.3Very high98.3Very high37 Ų3725.2 Ų25.216%0.16113%0.131CC..SBendtrans-76.9-31.6-178.5-73.7-177.8180170.70113.1E132 E133 R217 T218 G221E132-K169 HydrophobicContact CB-CD 4.1Å; E132-K169 HydrophobicContact CG-CD 4.02Å; E132-K169 VanDerWaalsContact OE1-CD 3.23Å; E132-K169 WeakPolarHBondContact OE1-CD 3.29Å; E132-K169 IonicContact OE1-NZ 2.97Å; E133-K169 HydrophobicContact CG-CG 4.26Å; E133-K169 PolarHBondContact O-N 3.42Å; E133-K169 VanDerWaalsContact OE2-CE 3.28Å; E133-K169 WeakPolarHBondContact OE2-CE 3.36Å; E133-K169 IonicContact OE2-NZ 3.75Å; K169-R217 CarbonylContact O-C 3.54Å; K169-R217 WeakPolarHBondContact O-CA 3.37Å; K169-T218 PolarHBondContact O-N 3.21Å; K169-T218 PolarHBondContact O-OG1 3.29Å; K169-G221 WeakPolarHBondContact O-CA 3.44Å
170K98.4Very high98.3Very high1 Ų131.4 Ų31.40%0.00416%0.159CC..EExtended strand (participates in β ladder)trans-152.4155.1-178.750.7-173.9178.2-175.70112.1E132 V134 L135 M172 D195 R216 R217E132-K170 WeakPolarHBondContact OE2-CE 3.36Å; E132-K170 IonicContact OE2-NZ 3.38Å; E132-K170 PolarHBondContact OE2-NZ 2.99Å; V134-K170 WeakPolarHBondContact CA-O 3.36Å; V134-K170 HydrophobicContact CB-CG 4.3Å; V134-K170 HydrophobicContact CG1-CD 4.26Å; V134-K170 HydrophobicContact CG1-CG 3.5Å; L135-K170 PolarHBondContact N-O 3.19Å; K170-M172 HydrophobicContact CD-CG 3.91Å; K170-M172 HydrophobicContact CD-SD 4.01Å; K170-M172 WeakPolarHBondContact CE-SD 3.37Å; K170-M172 HydrophobicContact CG-CG 3.85Å; K170-M172 HydrophobicContact CG-SD 4.25Å; K170-D195 IonicContact NZ-OD1 3.44Å; K170-D195 PolarHBondContact NZ-OD1 2.89Å; K170-D195 IonicContact NZ-OD2 3.94Å; K170-D195 PolarHBondContact NZ-OD2 3.18Å; K170-R216 WeakPolarHBondContact CA-O 3.36Å; K170-R217 HydrophobicContact CB-CG 4.38Å
171V98.8Very high98.3Very high0 Ų032.3 Ų32.30%018%0.176CC..EExtended strand (participates in β ladder)trans-92130.3158.9178.10000107.1L135 Q160 A163 F192 S215 R216L135-V171 HydrophobicContact CB-CG2 4.44Å; L135-V171 HydrophobicContact CD2-CG1 4.29Å; L135-V171 CarbonylContact O-C 3.56Å; L135-V171 VanDerWaalsContact O-CA 3.28Å; L135-V171 WeakPolarHBondContact O-CA 3.23Å; Q160-V171 HydrophobicContact CG-CG2 4.01Å; A163-V171 HydrophobicContact CB-CG2 3.59Å; V171-F192 HydrophobicContact CB-CE1 4.33Å; V171-F192 HydrophobicContact CB-CZ 4.32Å; V171-F192 HydrophobicContact CG1-CE1 4.11Å; V171-F192 HydrophobicContact CG1-CZ 4.06Å; V171-S215 CarbonylContact O-C 3.53Å; V171-S215 WeakPolarHBondContact O-CA 3.01Å; V171-S215 WeakPolarHBondContact O-CB 3.44Å; V171-R216 PolarHBondContact N-O 3.09Å; V171-R216 PolarHBondContact O-N 3.44Å
172M98.7Very high98.3Very high3 Ų330.9 Ų30.92%0.01517%0.172CC..EExtended strand (participates in β ladder)trans-121.8154.9179.8-64.9-175.178.800111.4E129 V134 L135 Y136 C137 K170 D195 I213 L214E129-M172 HydrophobicContact CB-SD 3.91Å; E129-M172 HydrophobicContact CG-SD 4.29Å; V134-M172 HydrophobicContact CB-CG 4.35Å; V134-M172 HydrophobicContact CB-SD 4.16Å; V134-M172 HydrophobicContact CG1-CG 4.33Å; V134-M172 HydrophobicContact CG1-SD 3.79Å; V134-M172 HydrophobicContact CG2-SD 4.13Å; L135-M172 PolarHBondContact O-N 3.36Å; Y136-M172 HydrophobicContact CD2-CB 3.73Å; Y136-M172 HydrophobicContact CE2-CB 4Å; Y136-M172 HydrophobicContact CG-CB 4.39Å; C137-M172 PolarHBondContact N-O 3.06Å; K170-M172 HydrophobicContact CD-CG 3.91Å; K170-M172 HydrophobicContact CD-SD 4.01Å; K170-M172 WeakPolarHBondContact CE-SD 3.37Å; K170-M172 HydrophobicContact CG-CG 3.85Å; K170-M172 HydrophobicContact CG-SD 4.25Å; M172-D195 HydrophobicContact CE-CB 4.29Å; M172-I213 HydrophobicContact CE-CG2 3.63Å; M172-L214 WeakPolarHBondContact CA-O 3.13Å
173L98.8Very high98.2Very high3 Ų333.4 Ų33.42%0.01618%0.182CC..EExtended strand (participates in β ladder)trans-160.5163.5171.156.491.8000110.5C137 V175 F186 F192 L214C137-L173 HydrophobicContact CB-CB 4.18Å; C137-L173 WeakPolarHBondContact O-CB 3.33Å; L173-V175 HydrophobicContact CD1-CB 4.23Å; L173-F186 HydrophobicContact CD1-CD1 4.32Å; L173-F186 HydrophobicContact CD1-CD2 3.88Å; L173-F186 HydrophobicContact CD1-CE1 4.38Å; L173-F186 HydrophobicContact CD1-CE2 3.95Å; L173-F186 HydrophobicContact CD1-CG 4.08Å; L173-F186 HydrophobicContact CD1-CZ 4.19Å; L173-F186 HydrophobicContact CD2-CD1 3.58Å; L173-F186 HydrophobicContact CD2-CD2 4.49Å; L173-F186 HydrophobicContact CD2-CE1 3.28Å; L173-F186 HydrophobicContact CD2-CE2 4.25Å; L173-F186 HydrophobicContact CD2-CG 4.19Å; L173-F186 HydrophobicContact CD2-CZ 3.66Å; L173-F186 HydrophobicContact CG-CE1 4.48Å; L173-F192 HydrophobicContact CD2-CD1 4.25Å; L173-F192 HydrophobicContact CD2-CE1 3.88Å; L173-F192 HydrophobicContact CD2-CZ 4.34Å; L173-F192 HydrophobicContact CG-CE1 4.43Å; L173-L214 HydrophobicContact CD1-CB 3.99Å; L173-L214 HydrophobicContact CD1-CD1 4.23Å; L173-L214 HydrophobicContact CD1-CG 4.33Å; L173-L214 HydrophobicContact CG-CB 4.41Å; L173-L214 PolarHBondContact N-O 3.06Å; L173-L214 PolarHBondContact O-N 2.92Å
174T98.4Very high98.2Very high41 Ų4138.2 Ų38.225%0.25220%0.204SC..EExtended strand (participates in β ladder)trans-108.4138.6168.7-64.40000110.1W90 Y136 Y211 E212W90-T174 HydrophobicContact CH2-CG2 3.86Å; W90-T174 HydrophobicContact CZ3-CG2 4.38Å; Y136-T174 PolarHBondContact OH-OG1 3.06Å; T174-Y211 HydrophobicContact CG2-CD2 3.41Å; T174-Y211 VanDerWaalsContact CG2-CD2 3.41Å; T174-Y211 HydrophobicContact CG2-CE2 4.27Å; T174-Y211 HydrophobicContact CG2-CG 3.84Å; T174-E212 WeakPolarHBondContact CA-O 3.44Å
175V98.5Very high98.2Very high8 Ų838.8 Ų38.85%0.04821%0.205CC..EExtended strand (participates in β ladder)trans-131.6136.5175.565.30000110.6L173 A182 Y183 F186 Y211 E212 L214L173-V175 HydrophobicContact CD1-CB 4.23Å; V175-A182 HydrophobicContact CG2-CB 3.95Å; V175-Y183 HydrophobicContact CG1-CD2 3.79Å; V175-Y183 HydrophobicContact CG1-CE2 4.31Å; V175-F186 HydrophobicContact CB-CD2 4.4Å; V175-F186 HydrophobicContact CG2-CD2 4.26Å; V175-Y211 CarbonylContact O-C 3.38Å; V175-Y211 VanDerWaalsContact O-CA 3.25Å; V175-Y211 WeakPolarHBondContact O-CA 3.31Å; V175-Y211 WeakPolarHBondContact O-CB 3.4Å; V175-E212 PolarHBondContact N-O 2.64Å; V175-E212 PolarHBondContact O-N 2.86Å; V175-L214 HydrophobicContact CG1-CD1 3.52Å; V175-L214 HydrophobicContact CG1-CG 3.83Å
176F98.4Very high98.3Very high7 Ų736.8 Ų36.83%0.03119%0.189CC..EExtended strand (participates in β ladder)trans-69.5131.4170.6-69.9-52.8000110.9M81 L84 Y85 W90 H178 N179 S210M81-F176 HydrophobicContact CE-CD2 4.19Å; M81-F176 HydrophobicContact CE-CE2 4.37Å; L84-F176 HydrophobicContact CB-CD2 3.89Å; L84-F176 HydrophobicContact CB-CE2 4.26Å; Y85-F176 HydrophobicContact CD1-CE2 4.11Å; Y85-F176 AromaticContact CD1-CZ 3.74Å; Y85-F176 HydrophobicContact CD1-CZ 3.74Å; Y85-F176 AromaticContact CD2-CE2 3.91Å; Y85-F176 HydrophobicContact CD2-CE2 3.91Å; Y85-F176 HydrophobicContact CD2-CZ 4.38Å; Y85-F176 HydrophobicContact CE1-CE2 4.21Å; Y85-F176 AromaticContact CE1-CZ 3.85Å; Y85-F176 HydrophobicContact CE1-CZ 3.85Å; Y85-F176 AromaticContact CE2-CE2 4Å; Y85-F176 HydrophobicContact CE2-CE2 4Å; Y85-F176 HydrophobicContact CE2-CZ 4.47Å; Y85-F176 AromaticContact CG-CE2 3.94Å; Y85-F176 HydrophobicContact CG-CE2 3.94Å; Y85-F176 HydrophobicContact CG-CZ 4Å; W90-F176 HydrophobicContact CE3-CE1 4.02Å; W90-F176 AromaticContact CE3-CZ 3.88Å; W90-F176 HydrophobicContact CE3-CZ 3.88Å; W90-F176 HydrophobicContact CZ3-CE1 4.24Å; W90-F176 HydrophobicContact CZ3-CZ 4.2Å; F176-H178 VanDerWaalsContact C-N 3.27Å; F176-H178 AromaticContact CD1-CE1 3.77Å; F176-H178 AromaticContact CG-CE1 3.64Å; F176-H178 PolarHBondContact O-N 3.38Å; F176-N179 HydrophobicContact CB-CB 4.11Å; F176-N179 WeakPolarHBondContact O-CB 3.44Å; F176-N179 PolarHBondContact O-N 2.83Å; F176-S210 CarbonylContact C-O 3.57Å; F176-S210 WeakPolarHBondContact CA-O 3.35Å
177K96.8Very high98.3Very high58 Ų5839.6 Ų39.625%0.25220%0.198SC..THydrogen-bonded Turntrans-61.3-35.8178.1-67.7-170.9-66.6-1620111.6N179 Y183 D207 C209 S210 E212K177-N179 PolarHBondContact O-N 2.73Å; K177-Y183 HydrophobicContact CG-CE2 4.29Å; K177-D207 PolarHBondContact NZ-O 3.06Å; K177-C209 WeakPolarHBondContact CE-O 3.43Å; K177-C209 PolarHBondContact NZ-O 3.41Å; K177-S210 PolarHBondContact N-O 2.92Å; K177-E212 HydrophobicContact CD-CG 4.11Å; K177-E212 HydrophobicContact CG-CG 4.08Å
178H97.2Very high98.2Very high50 Ų5041 Ų4123%0.23120%0.204CC..THydrogen-bonded Turntrans-73.7-11.2175.557.3-74.5000114L84 Q87 F176 H180L84-H178 PolarHBondContact O-NE2 3.1Å; Q87-H178 PolarHBondContact OE1-CD2 3.03Å; F176-H178 VanDerWaalsContact C-N 3.27Å; F176-H178 AromaticContact CD1-CE1 3.77Å; F176-H178 AromaticContact CG-CE1 3.64Å; F176-H178 PolarHBondContact O-N 3.38Å; H178-H180 PolarHBondContact O-CE1 3.37Å; H178-H180 PolarHBondContact O-N 2.94Å; H178-H180 PolarHBondContact O-ND1 2.87Å
179N98.2Very high98.2Very high37 Ų3743.6 Ų43.620%0.19823%0.226CC..  trans-84.365.2169-169.3-8.5000110.7L84 F176 K177 G181 A182 Y183L84-N179 HydrophobicContact CD1-CB 3.95Å; L84-N179 VanDerWaalsContact CD1-ND2 3.34Å; L84-N179 WeakPolarHBondContact CD1-ND2 3.41Å; L84-N179 HydrophobicContact CD2-CB 4.39Å; F176-N179 HydrophobicContact CB-CB 4.11Å; F176-N179 WeakPolarHBondContact O-CB 3.44Å; F176-N179 PolarHBondContact O-N 2.83Å; K177-N179 PolarHBondContact O-N 2.73Å; N179-G181 PolarHBondContact O-N 3.35Å; N179-G181 VanDerWaalsContact O-N 3.1Å; N179-A182 HydrophobicContact CB-CB 4.3Å; N179-A182 VanDerWaalsContact CG-CB 3.48Å; N179-A182 WeakPolarHBondContact ND2-CB 3.47Å; N179-A182 PolarHBondContact O-N 3Å; N179-A182 WeakPolarHBondContact OD1-CB 3.25Å; N179-A182 PolarHBondContact OD1-N 2.88Å; N179-Y183 WeakPolarHBondContact O-CB 3.44Å; N179-Y183 PolarHBondContact O-N 3.06Å
180H98.1Very high98.2Very high129 Ų12942 Ų4260%0.59722%0.219SC*.Hα-helixtrans-50.4-39.9-173.6-59.986.4000113.6H178 Y183 Q184H178-H180 PolarHBondContact O-CE1 3.37Å; H178-H180 PolarHBondContact O-N 2.94Å; H178-H180 PolarHBondContact O-ND1 2.87Å; H180-Y183 PolarHBondContact O-N 3.36Å; H180-Q184 WeakPolarHBondContact O-CB 3.45Å; H180-Q184 VanDerWaalsContact O-CG 3.31Å; H180-Q184 WeakPolarHBondContact O-CG 3.45Å; H180-Q184 PolarHBondContact O-N 2.9Å
181G98.1Very high98.1Very high47 Ų4748.2 Ų48.249%0.48525%0.248SC..Hα-helixtrans-65.5-43.2179.500000113.2N179 F185N179-G181 PolarHBondContact O-N 3.35Å; N179-G181 VanDerWaalsContact O-N 3.1Å; G181-F185 VanDerWaalsContact O-CB 3.23Å; G181-F185 WeakPolarHBondContact O-CB 3.21Å; G181-F185 PolarHBondContact O-N 2.95Å; G181-F185 VanDerWaalsContact O-N 3.12Å
182A98.4Very high98.1Very high21 Ų2148.3 Ų48.317%0.17425%0.249CC..Hα-helixtrans-71.1-39.7174.500000111.4V175 N179 F185 F186V175-A182 HydrophobicContact CG2-CB 3.95Å; N179-A182 HydrophobicContact CB-CB 4.3Å; N179-A182 VanDerWaalsContact CG-CB 3.48Å; N179-A182 WeakPolarHBondContact ND2-CB 3.47Å; N179-A182 PolarHBondContact O-N 3Å; N179-A182 WeakPolarHBondContact OD1-CB 3.25Å; N179-A182 PolarHBondContact OD1-N 2.88Å; A182-F185 WeakPolarHBondContact O-CB 3.25Å; A182-F185 PolarHBondContact O-N 3.38Å; A182-F186 HydrophobicContact CB-CD2 4.5Å; A182-F186 HydrophobicContact CB-CE2 4.32Å; A182-F186 WeakPolarHBondContact O-CD2 3.42Å; A182-F186 PolarHBondContact O-N 3.19Å
183Y98.1Very high98.1Very high53 Ų5355.2 Ų55.221%0.20828%0.281CS..Hα-helixtrans-59.3-51.9178.9-166.8-89.8000111.7V175 K177 N179 H180 F185 F186 R187 E212V175-Y183 HydrophobicContact CG1-CD2 3.79Å; V175-Y183 HydrophobicContact CG1-CE2 4.31Å; K177-Y183 HydrophobicContact CG-CE2 4.29Å; N179-Y183 WeakPolarHBondContact O-CB 3.44Å; N179-Y183 PolarHBondContact O-N 3.06Å; H180-Y183 PolarHBondContact O-N 3.36Å; Y183-F185 VanDerWaalsContact C-N 3.31Å; Y183-F185 PolarHBondContact O-N 3.46Å; Y183-F186 PolarHBondContact O-N 2.65Å; Y183-R187 HydrophobicContact CD1-CG 3.97Å; Y183-R187 HydrophobicContact CE1-CG 3.74Å; Y183-R187 HydrophobicContact CE2-CG 4.42Å; Y183-R187 HydrophobicContact CG-CG 4.43Å; Y183-R187 WeakPolarHBondContact O-CB 3.47Å; Y183-R187 WeakPolarHBondContact O-CG 3.4Å; Y183-R187 PolarHBondContact O-N 3.45Å; Y183-R187 PolarHBondContact OH-NH1 2.99Å; Y183-E212 HydrophobicContact CE2-CB 4.48Å; Y183-E212 HydrophobicContact CE2-CG 4.34Å; Y183-E212 WeakPolarHBondContact CE2-OE2 3.31Å; Y183-E212 PolarHBondContact OH-OE1 3.49Å; Y183-E212 VanDerWaalsContact OH-OE1 3.07Å; Y183-E212 PolarHBondContact OH-OE2 3.07Å
184Q98.3Very high98Very high101 Ų10157.4 Ų57.447%0.47229%0.292SS..Hα-helixtrans-61.6-39.3174.3-71.3175.4-22.600111.9H180 F186 E188 A189H180-Q184 WeakPolarHBondContact O-CB 3.45Å; H180-Q184 VanDerWaalsContact O-CG 3.31Å; H180-Q184 WeakPolarHBondContact O-CG 3.45Å; H180-Q184 PolarHBondContact O-N 2.9Å; Q184-F186 VanDerWaalsContact C-N 3.35Å; Q184-F186 PolarHBondContact O-N 3.2Å; Q184-E188 WeakPolarHBondContact O-CA 3.26Å; Q184-E188 VanDerWaalsContact O-CB 3.29Å; Q184-E188 WeakPolarHBondContact O-CB 3.21Å; Q184-E188 PolarHBondContact O-N 3.35Å; Q184-A189 PolarHBondContact O-N 3.41Å
185F98.6Very high98Very high53 Ų5355.6 Ų55.623%0.23228%0.281CS..Iπ-helixtrans-58.5-45.2176.6167.5-104.1000112.1K153 I156 G181 A182 Y183 A189 L190K153-F185 HydrophobicContact CB-CE2 4.06Å; K153-F185 HydrophobicContact CB-CZ 4.48Å; I156-F185 HydrophobicContact CG1-CE1 4.16Å; I156-F185 HydrophobicContact CG1-CZ 4.25Å; G181-F185 VanDerWaalsContact O-CB 3.23Å; G181-F185 WeakPolarHBondContact O-CB 3.21Å; G181-F185 PolarHBondContact O-N 2.95Å; G181-F185 VanDerWaalsContact O-N 3.12Å; A182-F185 WeakPolarHBondContact O-CB 3.25Å; A182-F185 PolarHBondContact O-N 3.38Å; Y183-F185 VanDerWaalsContact C-N 3.31Å; Y183-F185 PolarHBondContact O-N 3.46Å; F185-A189 HydrophobicContact CD2-CB 4.48Å; F185-A189 WeakPolarHBondContact O-CB 3.37Å; F185-A189 PolarHBondContact O-N 3.12Å; F185-L190 HydrophobicContact CD1-CD1 4.07Å; F185-L190 HydrophobicContact CE1-CD1 3.43Å; F185-L190 VanDerWaalsContact CE1-CD1 3.43Å; F185-L190 HydrophobicContact CE1-CG 4.46Å; F185-L190 HydrophobicContact CE2-CD1 3.95Å; F185-L190 HydrophobicContact CE2-CG 4.22Å; F185-L190 HydrophobicContact CZ-CD1 3.36Å; F185-L190 HydrophobicContact CZ-CG 4.12Å; F185-L190 PolarHBondContact O-N 3.24Å; F185-L190 VanDerWaalsContact O-N 3.08Å
186F98.8Very high97.8Very high12 Ų1261.1 Ų61.15%0.05331%0.306CS..Iπ-helixtrans-76.3-51.1178.9-68.4-61.6000112.6V140 I156 L173 V175 A182 Y183 Q184 L190 Q191 F192 L214V140-F186 HydrophobicContact CG1-CE1 4.48Å; V140-F186 HydrophobicContact CG1-CZ 3.72Å; I156-F186 HydrophobicContact CD1-CE1 4.09Å; I156-F186 HydrophobicContact CG1-CE1 4.08Å; L173-F186 HydrophobicContact CD1-CD1 4.32Å; L173-F186 HydrophobicContact CD1-CD2 3.88Å; L173-F186 HydrophobicContact CD1-CE1 4.38Å; L173-F186 HydrophobicContact CD1-CE2 3.95Å; L173-F186 HydrophobicContact CD1-CG 4.08Å; L173-F186 HydrophobicContact CD1-CZ 4.19Å; L173-F186 HydrophobicContact CD2-CD1 3.58Å; L173-F186 HydrophobicContact CD2-CD2 4.49Å; L173-F186 HydrophobicContact CD2-CE1 3.28Å; L173-F186 HydrophobicContact CD2-CE2 4.25Å; L173-F186 HydrophobicContact CD2-CG 4.19Å; L173-F186 HydrophobicContact CD2-CZ 3.66Å; L173-F186 HydrophobicContact CG-CE1 4.48Å; V175-F186 HydrophobicContact CB-CD2 4.4Å; V175-F186 HydrophobicContact CG2-CD2 4.26Å; A182-F186 HydrophobicContact CB-CD2 4.5Å; A182-F186 HydrophobicContact CB-CE2 4.32Å; A182-F186 WeakPolarHBondContact O-CD2 3.42Å; A182-F186 PolarHBondContact O-N 3.19Å; Y183-F186 PolarHBondContact O-N 2.65Å; Q184-F186 VanDerWaalsContact C-N 3.35Å; Q184-F186 PolarHBondContact O-N 3.2Å; F186-L190 HydrophobicContact CD1-CD1 3.78Å; F186-L190 HydrophobicContact CE1-CD1 4.14Å; F186-L190 CarbonylContact O-C 3.53Å; F186-L190 WeakPolarHBondContact O-CB 3.34Å; F186-Q191 PolarHBondContact O-N 3.2Å; F186-Q191 VanDerWaalsContact O-N 3.12Å; F186-F192 HydrophobicContact CB-CB 4.36Å; F186-F192 PolarHBondContact O-N 3.35Å; F186-L214 HydrophobicContact CB-CD1 3.66Å; F186-L214 HydrophobicContact CG-CD1 4.47Å
187R98.1Very high97.5Very high76 Ų7662.8 Ų62.829%0.28732%0.317SS..Iπ-helixtrans-69.3-45.7-174.8-65.4-63.7-59.1-81.9-6.8112.8Y183 Q191 F192 E212 L214Y183-R187 HydrophobicContact CD1-CG 3.97Å; Y183-R187 HydrophobicContact CE1-CG 3.74Å; Y183-R187 HydrophobicContact CE2-CG 4.42Å; Y183-R187 HydrophobicContact CG-CG 4.43Å; Y183-R187 WeakPolarHBondContact O-CB 3.47Å; Y183-R187 WeakPolarHBondContact O-CG 3.4Å; Y183-R187 PolarHBondContact O-N 3.45Å; Y183-R187 PolarHBondContact OH-NH1 2.99Å; R187-Q191 WeakPolarHBondContact O-CA 3.3Å; R187-F192 WeakPolarHBondContact CD-O 3.44Å; R187-F192 PolarHBondContact NE-O 3.48Å; R187-E212 IonicContact NH1-OE2 3.57Å; R187-E212 PolarHBondContact NH1-OE2 3.26Å; R187-L214 HydrophobicContact CG-CD1 4.03Å
188E97.3Very high97.5Very high124 Ų12460 Ų6058%0.57931%0.305SS*.Iπ-helixtrans-97.5-50.6-172.5-55.6175.5-166.500111.8Q184 Q191Q184-E188 WeakPolarHBondContact O-CA 3.26Å; Q184-E188 VanDerWaalsContact O-CB 3.29Å; Q184-E188 WeakPolarHBondContact O-CB 3.21Å; Q184-E188 PolarHBondContact O-N 3.35Å; E188-Q191 PolarHBondContact O-NE2 3.43Å
189A97.6Very high97.2Very high54 Ų5458.7 Ų58.745%0.44630%0.301SS..Iπ-helixtrans-79.1-27.9-173.100000113.6Q184 F185Q184-A189 PolarHBondContact O-N 3.41Å; F185-A189 HydrophobicContact CD2-CB 4.48Å; F185-A189 WeakPolarHBondContact O-CB 3.37Å; F185-A189 PolarHBondContact O-N 3.12Å
190L98Very high96.8Very high5 Ų558.3 Ų58.33%0.02630%0.301CS..SBendtrans-111.2-5.7179.7-68.1176.3000114K153 I156 F185 F186 F192 R216K153-L190 HydrophobicContact CB-CD2 4.38Å; K153-L190 HydrophobicContact CD-CD2 4.28Å; K153-L190 HydrophobicContact CG-CD2 3.83Å; I156-L190 HydrophobicContact CB-CD1 3.85Å; I156-L190 HydrophobicContact CG1-CD1 4.08Å; I156-L190 HydrophobicContact CG2-CD1 3.62Å; F185-L190 HydrophobicContact CD1-CD1 4.07Å; F185-L190 HydrophobicContact CE1-CD1 3.43Å; F185-L190 VanDerWaalsContact CE1-CD1 3.43Å; F185-L190 HydrophobicContact CE1-CG 4.46Å; F185-L190 HydrophobicContact CE2-CD1 3.95Å; F185-L190 HydrophobicContact CE2-CG 4.22Å; F185-L190 HydrophobicContact CZ-CD1 3.36Å; F185-L190 HydrophobicContact CZ-CG 4.12Å; F185-L190 PolarHBondContact O-N 3.24Å; F185-L190 VanDerWaalsContact O-N 3.08Å; F186-L190 HydrophobicContact CD1-CD1 3.78Å; F186-L190 HydrophobicContact CE1-CD1 4.14Å; F186-L190 CarbonylContact O-C 3.53Å; F186-L190 WeakPolarHBondContact O-CB 3.34Å; L190-F192 VanDerWaalsContact C-N 3.28Å; L190-F192 HydrophobicContact CB-CD2 3.71Å; L190-F192 HydrophobicContact CB-CE2 3.97Å; L190-F192 HydrophobicContact CD1-CE2 4.29Å; L190-F192 PolarHBondContact O-N 3.2Å; L190-R216 PolarHBondContact O-NH1 3.29Å
191Q98.1Very high96.3Very high130 Ų13057.5 Ų57.561%0.60730%0.299SS*.  trans54.744.1177.3-58.4-73.1-59.300112F186 R187 E188F186-Q191 PolarHBondContact O-N 3.2Å; F186-Q191 VanDerWaalsContact O-N 3.12Å; R187-Q191 WeakPolarHBondContact O-CA 3.3Å; E188-Q191 PolarHBondContact O-NE2 3.43Å
192F98.6Very high95.3Very high3 Ų359.2 Ų59.21%0.01330%0.303CS..PPolyproline II helixtrans-77.3144.4164.6-82.5-117.3000109.2I156 V171 L173 F186 R187 L190 L214 S215 R216I156-F192 HydrophobicContact CG2-CE2 3.9Å; I156-F192 HydrophobicContact CG2-CZ 3.93Å; V171-F192 HydrophobicContact CB-CE1 4.33Å; V171-F192 HydrophobicContact CB-CZ 4.32Å; V171-F192 HydrophobicContact CG1-CE1 4.11Å; V171-F192 HydrophobicContact CG1-CZ 4.06Å; L173-F192 HydrophobicContact CD2-CD1 4.25Å; L173-F192 HydrophobicContact CD2-CE1 3.88Å; L173-F192 HydrophobicContact CD2-CZ 4.34Å; L173-F192 HydrophobicContact CG-CE1 4.43Å; F186-F192 HydrophobicContact CB-CB 4.36Å; F186-F192 PolarHBondContact O-N 3.35Å; R187-F192 WeakPolarHBondContact CD-O 3.44Å; R187-F192 PolarHBondContact NE-O 3.48Å; L190-F192 VanDerWaalsContact C-N 3.28Å; L190-F192 HydrophobicContact CB-CD2 3.71Å; L190-F192 HydrophobicContact CB-CE2 3.97Å; L190-F192 HydrophobicContact CD1-CE2 4.29Å; L190-F192 PolarHBondContact O-N 3.2Å; F192-L214 HydrophobicContact CB-CB 4.13Å; F192-L214 HydrophobicContact CB-CD1 4.37Å; F192-L214 HydrophobicContact CD1-CB 4.2Å; F192-S215 VanDerWaalsContact CD1-C 3.49Å; F192-R216 HydrophobicContact CD1-CB 3.93Å; F192-R216 HydrophobicContact CD2-CB 4.09Å; F192-R216 HydrophobicContact CE1-CB 3.86Å; F192-R216 HydrophobicContact CE2-CB 4.03Å; F192-R216 HydrophobicContact CG-CB 4.03Å; F192-R216 HydrophobicContact CZ-CB 3.92Å
193E98.1Very high93.8Very high147 Ų14761.8 Ų61.869%0.68733%0.332SS*.EExtended strand (participates in β ladder)trans-103.1161.6178-62.4179.7164.900109.7D195 L214 S215E193-D195 PolarHBondContact O-N 3.05Å; E193-L214 CarbonylContact O-C 3.52Å; E193-L214 WeakPolarHBondContact O-CA 3.33Å; E193-S215 PolarHBondContact N-O 3.15Å; E193-S215 PolarHBondContact O-N 3.25Å
194I97.6Very high91.8Very high49 Ų4964.3 Ų64.325%0.25136%0.356SS..EExtended strand (participates in β ladder)trans-68.1121.8168.6-57.1179.7000106.6S198 M201 L214I194-S198 VanDerWaalsContact CG2-CB 3.43Å; I194-M201 HydrophobicContact CG2-CG 3.84Å; I194-M201 HydrophobicContact CG2-SD 4.05Å; I194-L214 HydrophobicContact CG1-CD2 4.18Å
195D96.8Very high89.9Confident4 Ų464.6 Ų64.62%0.02137%0.368CS..PPolyproline II helixtrans-69.7147.9178.2-166.4-95000110.1K170 M172 E193 T197 S198 M201 I213 S215K170-D195 IonicContact NZ-OD1 3.44Å; K170-D195 PolarHBondContact NZ-OD1 2.89Å; K170-D195 IonicContact NZ-OD2 3.94Å; K170-D195 PolarHBondContact NZ-OD2 3.18Å; M172-D195 HydrophobicContact CE-CB 4.29Å; E193-D195 PolarHBondContact O-N 3.05Å; D195-T197 PolarHBondContact O-N 3.37Å; D195-T197 WeakPolarHBondContact OD1-CB 3.44Å; D195-T197 VanDerWaalsContact OD1-CG2 3.3Å; D195-T197 WeakPolarHBondContact OD1-CG2 3.17Å; D195-T197 PolarHBondContact OD1-N 2.93Å; D195-T197 PolarHBondContact OD1-OG1 3.27Å; D195-S198 WeakPolarHBondContact O-CB 3.25Å; D195-S198 PolarHBondContact O-N 2.87Å; D195-M201 WeakPolarHBondContact O-CG 3.15Å; D195-I213 HydrophobicContact CB-CB 4.44Å; D195-I213 HydrophobicContact CB-CG2 3.9Å; D195-I213 PolarHBondContact N-O 2.79Å; D195-S215 WeakPolarHBondContact OD2-CB 3.29Å; D195-S215 PolarHBondContact OD2-OG 2.52Å
196E94.3Very high88.1Confident123 Ų12362.4 Ų62.458%0.57536%0.36SS*.THydrogen-bonded Turntrans-59.4-19.5177.865.8-161.9158.500113.6R217E196-R217 IonicContact OE1-NH2 3.31Å; E196-R217 PolarHBondContact OE1-NH2 2.88Å
197T93.6Very high86.6Confident43 Ų4367.8 Ų67.826%0.26439%0.39SS..THydrogen-bonded Turntrans-86.5-5.6175.664.50000113.7C130 D195C130-T197 HydrophobicContact CB-CG2 3.96Å; C130-T197 WeakPolarHBondContact SG-CG2 3.08Å; D195-T197 PolarHBondContact O-N 3.37Å; D195-T197 WeakPolarHBondContact OD1-CB 3.44Å; D195-T197 VanDerWaalsContact OD1-CG2 3.3Å; D195-T197 WeakPolarHBondContact OD1-CG2 3.17Å; D195-T197 PolarHBondContact OD1-N 2.93Å; D195-T197 PolarHBondContact OD1-OG1 3.27Å
198S95Very high85.8Confident0 Ų070.8 Ų70.80%041%0.412CS..SBendtrans-64.8138.6176.9-173.90000111.1I194 D195 S200 M201 I213I194-S198 VanDerWaalsContact CG2-CB 3.43Å; D195-S198 WeakPolarHBondContact O-CB 3.25Å; D195-S198 PolarHBondContact O-N 2.87Å; S198-S200 PolarHBondContact O-N 3.4Å; S198-S200 VanDerWaalsContact O-N 3.12Å; S198-S200 PolarHBondContact OG-OG 2.84Å; S198-M201 WeakPolarHBondContact O-CB 3.14Å; S198-M201 PolarHBondContact O-N 3.33Å; S198-I213 PolarHBondContact OG-N 3.28Å
199P91.8Very high85.5Confident21 Ų2166.3 Ų66.314%0.13639%0.394CS..G310 helixtrans-51.5-39.9179.6-28.734.9000113.8M201 S202 G206 C209 Y211P199-M201 PolarHBondContact O-N 3.32Å; P199-M201 VanDerWaalsContact O-N 3.09Å; P199-S202 VanDerWaalsContact O-CB 3.26Å; P199-S202 WeakPolarHBondContact O-CB 3.44Å; P199-S202 PolarHBondContact O-N 3.19Å; P199-S202 PolarHBondContact O-OG 3.42Å; P199-G206 VanDerWaalsContact O-CA 3.28Å; P199-G206 WeakPolarHBondContact O-CA 3.22Å; P199-C209 HydrophobicContact CB-CB 4.12Å; P199-C209 HydrophobicContact CG-CB 4.3Å; P199-Y211 HydrophobicContact CG-CE2 3.86Å
200S89.6Confident85.4Confident29 Ų2964.8 Ų64.820%0.20338%0.379CS..G310 helixtrans-58-21.6177.952.10000114.5S198S198-S200 PolarHBondContact O-N 3.4Å; S198-S200 VanDerWaalsContact O-N 3.12Å; S198-S200 PolarHBondContact OG-OG 2.84Å
201M88.2Confident85.3Confident113 Ų11366.4 Ų66.456%0.55739%0.386SS*.G310 helixtrans-82.9-12176.8-61-60.2-68.500113.4I194 D195 S198 P199 G203I194-M201 HydrophobicContact CG2-CG 3.84Å; I194-M201 HydrophobicContact CG2-SD 4.05Å; D195-M201 WeakPolarHBondContact O-CG 3.15Å; S198-M201 WeakPolarHBondContact O-CB 3.14Å; S198-M201 PolarHBondContact O-N 3.33Å; P199-M201 PolarHBondContact O-N 3.32Å; P199-M201 VanDerWaalsContact O-N 3.09Å; M201-G203 PolarHBondContact O-N 2.8Å
202S76.8Confident85.2Confident82 Ų8260.9 Ų60.957%0.57336%0.36SS*.G310 helixtrans-83.1-5.5-169.5-410000114.6P199 C204P199-S202 VanDerWaalsContact O-CB 3.26Å; P199-S202 WeakPolarHBondContact O-CB 3.44Å; P199-S202 PolarHBondContact O-N 3.19Å; P199-S202 PolarHBondContact O-OG 3.42Å; S202-C204 PolarHBondContact O-N 3.08Å
203G65.7Low85.2Confident75 Ų7562 Ų6277%0.77337%0.365SS*.SBendtrans71.3-11.7174.500000117.4M201M201-G203 PolarHBondContact O-N 2.8Å
204C56.6Low85.2Confident107 Ų10755 Ų5572%0.72333%0.332SS*.SBendtrans-124.9115.5175.9-70.70000110.3S202 G206S202-C204 PolarHBondContact O-N 3.08Å; C204-G206 PolarHBondContact O-N 3.19Å
205C59.5Low85.3Confident106 Ų10653 Ų5372%0.71632%0.324SS*.SBendtrans55.16.8175.8-45.20000116.6D207 D208C205-D207 VanDerWaalsContact C-N 3.26Å; C205-D207 PolarHBondContact O-N 3.02Å; C205-D208 PolarHBondContact O-N 2.87Å
206G60.8Low85.3Confident7 Ų757.6 Ų57.67%0.07234%0.34CS..G310 helixtrans-67.1-22.4-176.300000114.9P199 C204 D208P199-G206 VanDerWaalsContact O-CA 3.28Å; P199-G206 WeakPolarHBondContact O-CA 3.22Å; C204-G206 PolarHBondContact O-N 3.19Å; G206-D208 PolarHBondContact O-N 2.6Å
207D67.4Low85.5Confident126 Ų12655.2 Ų55.267%0.67433%0.326SS*.G310 helixtrans-71.7-18.7176.2-90.8-13.1000113.1K177 C205K177-D207 PolarHBondContact NZ-O 3.06Å; C205-D207 VanDerWaalsContact C-N 3.26Å; C205-D207 PolarHBondContact O-N 3.02Å
208D81.1Confident85.7Confident139 Ų13953.3 Ų53.374%0.74332%0.315SS*.G310 helixtrans-82-18.4-178.1-62.6-35.7000113.1C205 G206C205-D208 PolarHBondContact O-N 2.87Å; G206-D208 PolarHBondContact O-N 2.6Å
209C90.7Very high85.7Confident30 Ų3059.3 Ų59.320%0.20334%0.341CS..SBendtrans-62.4140.1176-69.10000110.4E89 K177 P199 Y211E89-C209 WeakPolarHBondContact OE1-CA 3.5Å; K177-C209 WeakPolarHBondContact CE-O 3.43Å; K177-C209 PolarHBondContact NZ-O 3.41Å; P199-C209 HydrophobicContact CB-CB 4.12Å; P199-C209 HydrophobicContact CG-CB 4.3Å; C209-Y211 HydrophobicContact CB-CD1 4.25Å; C209-Y211 HydrophobicContact CB-CE1 4.11Å; C209-Y211 PolarHBondContact O-N 2.89Å
210S94.6Very high85.8Confident21 Ų2161 Ų6115%0.14735%0.346CS..SBendtrans-78.6-0.1-179.466.30000114.1S88 E89 F176 K177S88-S210 WeakPolarHBondContact CB-OG 3.46Å; E89-S210 PolarHBondContact OE1-N 2.86Å; E89-S210 VanDerWaalsContact OE1-N 3.15Å; E89-S210 WeakPolarHBondContact OE2-CB 3.47Å; E89-S210 PolarHBondContact OE2-N 3.17Å; E89-S210 VanDerWaalsContact OE2-N 3.1Å; E89-S210 PolarHBondContact OE2-OG 3.25Å; F176-S210 CarbonylContact C-O 3.57Å; F176-S210 WeakPolarHBondContact CA-O 3.35Å; K177-S210 PolarHBondContact N-O 2.92Å
211Y96.3Very high85.9Confident40 Ų4059.6 Ų59.616%0.15734%0.337CS..EExtended strand (participates in β ladder)trans-130.9165.1-175.369.7-86.5000113.1E89 W90 T174 V175 P199 C209 I213E89-Y211 VanDerWaalsContact OE1-CD1 3.25Å; E89-Y211 WeakPolarHBondContact OE1-CD1 3.49Å; E89-Y211 WeakPolarHBondContact OE1-CE1 3.38Å; W90-Y211 AromaticContact CE2-CE1 3.88Å; W90-Y211 HydrophobicContact CH2-CD1 4.29Å; W90-Y211 HydrophobicContact CH2-CD2 4.38Å; W90-Y211 HydrophobicContact CH2-CE1 4.39Å; W90-Y211 HydrophobicContact CH2-CE2 4.45Å; W90-Y211 HydrophobicContact CH2-CG 4.29Å; W90-Y211 AromaticContact CZ2-CD1 3.77Å; W90-Y211 HydrophobicContact CZ2-CD1 3.77Å; W90-Y211 HydrophobicContact CZ2-CD2 4.32Å; W90-Y211 AromaticContact CZ2-CE1 3.5Å; W90-Y211 HydrophobicContact CZ2-CE1 3.5Å; W90-Y211 HydrophobicContact CZ2-CE2 4.06Å; W90-Y211 HydrophobicContact CZ2-CG 4.18Å; W90-Y211 AromaticContact CZ2-CZ 3.65Å; W90-Y211 AromaticContact NE1-CE1 3.96Å; T174-Y211 HydrophobicContact CG2-CD2 3.41Å; T174-Y211 VanDerWaalsContact CG2-CD2 3.41Å; T174-Y211 HydrophobicContact CG2-CE2 4.27Å; T174-Y211 HydrophobicContact CG2-CG 3.84Å; V175-Y211 CarbonylContact O-C 3.38Å; V175-Y211 VanDerWaalsContact O-CA 3.25Å; V175-Y211 WeakPolarHBondContact O-CA 3.31Å; V175-Y211 WeakPolarHBondContact O-CB 3.4Å; P199-Y211 HydrophobicContact CG-CE2 3.86Å; C209-Y211 HydrophobicContact CB-CD1 4.25Å; C209-Y211 HydrophobicContact CB-CE1 4.11Å; C209-Y211 PolarHBondContact O-N 2.89Å; Y211-I213 HydrophobicContact CD2-CG1 4.46Å; Y211-I213 HydrophobicContact CE2-CG1 4.19Å
212E97.1Very high85.9Confident14 Ų1460 Ų607%0.06534%0.337CS..EExtended strand (participates in β ladder)trans-127.6145.5166.6-73.4-176.4173.800110.2T174 V175 K177 Y183 R187 L214T174-E212 WeakPolarHBondContact CA-O 3.44Å; V175-E212 PolarHBondContact N-O 2.64Å; V175-E212 PolarHBondContact O-N 2.86Å; K177-E212 HydrophobicContact CD-CG 4.11Å; K177-E212 HydrophobicContact CG-CG 4.08Å; Y183-E212 HydrophobicContact CE2-CB 4.48Å; Y183-E212 HydrophobicContact CE2-CG 4.34Å; Y183-E212 WeakPolarHBondContact CE2-OE2 3.31Å; Y183-E212 PolarHBondContact OH-OE1 3.49Å; Y183-E212 VanDerWaalsContact OH-OE1 3.07Å; Y183-E212 PolarHBondContact OH-OE2 3.07Å; R187-E212 IonicContact NH1-OE2 3.57Å; R187-E212 PolarHBondContact NH1-OE2 3.26Å; E212-L214 HydrophobicContact CB-CD2 4.01Å
213I97.8Very high85.8Confident25 Ų2559.1 Ų59.113%0.12834%0.335CS..EExtended strand (participates in β ladder)trans-89.5123.1166.3-59.6168.6000107M172 D195 S198 Y211M172-I213 HydrophobicContact CE-CG2 3.63Å; D195-I213 HydrophobicContact CB-CB 4.44Å; D195-I213 HydrophobicContact CB-CG2 3.9Å; D195-I213 PolarHBondContact N-O 2.79Å; S198-I213 PolarHBondContact OG-N 3.28Å; Y211-I213 HydrophobicContact CD2-CG1 4.46Å; Y211-I213 HydrophobicContact CE2-CG1 4.19Å
214L98.6Very high85.8Confident0 Ų057.7 Ų57.70%031%0.313CS..EExtended strand (participates in β ladder)trans-111.4147.1178.6-55.8-173.1000110.3M172 L173 V175 F186 R187 F192 E193 I194 E212M172-L214 WeakPolarHBondContact CA-O 3.13Å; L173-L214 HydrophobicContact CD1-CB 3.99Å; L173-L214 HydrophobicContact CD1-CD1 4.23Å; L173-L214 HydrophobicContact CD1-CG 4.33Å; L173-L214 HydrophobicContact CG-CB 4.41Å; L173-L214 PolarHBondContact N-O 3.06Å; L173-L214 PolarHBondContact O-N 2.92Å; V175-L214 HydrophobicContact CG1-CD1 3.52Å; V175-L214 HydrophobicContact CG1-CG 3.83Å; F186-L214 HydrophobicContact CB-CD1 3.66Å; F186-L214 HydrophobicContact CG-CD1 4.47Å; R187-L214 HydrophobicContact CG-CD1 4.03Å; F192-L214 HydrophobicContact CB-CB 4.13Å; F192-L214 HydrophobicContact CB-CD1 4.37Å; F192-L214 HydrophobicContact CD1-CB 4.2Å; E193-L214 CarbonylContact O-C 3.52Å; E193-L214 WeakPolarHBondContact O-CA 3.33Å; I194-L214 HydrophobicContact CG1-CD2 4.18Å; E212-L214 HydrophobicContact CB-CD2 4.01Å
215S98.6Very high86Confident9 Ų954.7 Ų54.76%0.06330%0.296CS..EExtended strand (participates in β ladder)trans-142.7161.2171.877.70000113.1V171 F192 E193 D195V171-S215 CarbonylContact O-C 3.53Å; V171-S215 WeakPolarHBondContact O-CA 3.01Å; V171-S215 WeakPolarHBondContact O-CB 3.44Å; F192-S215 VanDerWaalsContact CD1-C 3.49Å; E193-S215 PolarHBondContact N-O 3.15Å; E193-S215 PolarHBondContact O-N 3.25Å; D195-S215 WeakPolarHBondContact OD2-CB 3.29Å; D195-S215 PolarHBondContact OD2-OG 2.52Å
216R98.1Very high85.3Confident99 Ų9952.8 Ų52.837%0.37430%0.295SS..EExtended strand (participates in β ladder)trans-136118.1169-174.7171.9170.4167.6-1.5108.7K170 V171 L190 F192K170-R216 WeakPolarHBondContact CA-O 3.36Å; V171-R216 PolarHBondContact N-O 3.09Å; V171-R216 PolarHBondContact O-N 3.44Å; L190-R216 PolarHBondContact O-NH1 3.29Å; F192-R216 HydrophobicContact CD1-CB 3.93Å; F192-R216 HydrophobicContact CD2-CB 4.09Å; F192-R216 HydrophobicContact CE1-CB 3.86Å; F192-R216 HydrophobicContact CE2-CB 4.03Å; F192-R216 HydrophobicContact CG-CB 4.03Å; F192-R216 HydrophobicContact CZ-CB 3.92Å
217R97.9Very high84.5Confident73 Ų7360.8 Ų60.828%0.27533%0.33SS..EExtended strand (participates in β ladder)trans-66.5145179.1-68.7-173.3178.8-87.5-3.8110.5E132 K169 K170 E196 E222E132-R217 IonicContact OE1-NH1 3.19Å; E132-R217 PolarHBondContact OE1-NH1 2.59Å; E132-R217 VanDerWaalsContact OE1-NH1 3.15Å; E132-R217 IonicContact OE2-NH1 3.33Å; E132-R217 IonicContact OE2-NH2 2.86Å; K169-R217 CarbonylContact O-C 3.54Å; K169-R217 WeakPolarHBondContact O-CA 3.37Å; K170-R217 HydrophobicContact CB-CG 4.38Å; E196-R217 IonicContact OE1-NH2 3.31Å; E196-R217 PolarHBondContact OE1-NH2 2.88Å; R217-E222 HydrophobicContact CB-CG 4.12Å
218T97.9Very high83.1Confident4 Ų459.6 Ų59.63%0.02533%0.327CS..  trans-86.1174.2166.672.40000109A163 N164 M168 K169 H220 G221 E222A163-T218 HydrophobicContact CB-CG2 3.86Å; N164-T218 WeakPolarHBondContact OD1-CB 3.12Å; M168-T218 WeakPolarHBondContact O-CB 3.4Å; M168-T218 VanDerWaalsContact O-CG2 3.23Å; M168-T218 WeakPolarHBondContact O-CG2 3.26Å; M168-T218 PolarHBondContact O-OG1 3.36Å; K169-T218 PolarHBondContact O-N 3.21Å; K169-T218 PolarHBondContact O-OG1 3.29Å; T218-H220 PolarHBondContact O-N 3.11Å; T218-H220 PolarHBondContact OG1-N 3.09Å; T218-H220 VanDerWaalsContact OG1-N 3.14Å; T218-G221 PolarHBondContact O-N 2.93Å; T218-G221 PolarHBondContact OG1-N 3.12Å; T218-E222 WeakPolarHBondContact O-CG 3.42Å; T218-E222 PolarHBondContact O-N 2.89Å
219K94.9Very high80.9Confident126 Ų12662.5 Ų62.555%0.54834%0.336SS..Hα-helixtrans-55.6-26171.873.7-167.4178177.20113.1N164 A223N164-K219 WeakPolarHBondContact OD1-CG 2.82Å; N164-K219 PolarHBondContact OD1-N 3.01Å; K219-A223 WeakPolarHBondContact O-CB 3.28Å; K219-A223 PolarHBondContact O-N 3.05Å
220H94.3Very high78.1Confident55 Ų5564 Ų6426%0.25536%0.356SS..Hα-helixtrans-78.8-34.2178.2-62.2-80.1000112.2N164 T218 S224N164-H220 PolarHBondContact O-NE2 2.92Å; T218-H220 PolarHBondContact O-N 3.11Å; T218-H220 PolarHBondContact OG1-N 3.09Å; T218-H220 VanDerWaalsContact OG1-N 3.14Å; H220-S224 PolarHBondContact O-OG 3.09Å
221G91.4Very high75.6Confident0 Ų067.4 Ų67.40%040%0.395CS..Hα-helixtrans-70.8-39.9172.200000112.5K169 T218 S224 A225K169-G221 WeakPolarHBondContact O-CA 3.44Å; T218-G221 PolarHBondContact O-N 2.93Å; T218-G221 PolarHBondContact OG1-N 3.12Å; G221-S224 PolarHBondContact O-N 3.1Å; G221-A225 PolarHBondContact O-N 3.43Å
222E88.5Confident72.6Confident121 Ų12169 Ų6957%0.56542%0.424SS*.Hα-helixtrans-64.8-45.2178.3-69.7170.6176.300112.3R217 T218 S224 A225 G226R217-E222 HydrophobicContact CB-CG 4.12Å; T218-E222 WeakPolarHBondContact O-CG 3.42Å; T218-E222 PolarHBondContact O-N 2.89Å; E222-S224 PolarHBondContact O-N 3.24Å; E222-A225 PolarHBondContact O-N 2.79Å; E222-G226 PolarHBondContact O-N 2.69Å
223A74.7Confident69.8Low64 Ų6477.8 Ų77.853%0.52946%0.464SS..Hα-helixtrans-60.4-29.8177.900000112.9K219K219-A223 WeakPolarHBondContact O-CB 3.28Å; K219-A223 PolarHBondContact O-N 3.05Å
224S65.8Low66.9Low45 Ų4583 Ų8332%0.31550%0.502SS..Hα-helixtrans-76.4-37.8178.1-560000112H220 G221 E222 G226 H227 T228H220-S224 PolarHBondContact O-OG 3.09Å; G221-S224 PolarHBondContact O-N 3.1Å; E222-S224 PolarHBondContact O-N 3.24Å; S224-G226 VanDerWaalsContact C-N 3.32Å; S224-G226 PolarHBondContact O-N 3.2Å; S224-H227 PolarHBondContact O-N 3.05Å; S224-T228 PolarHBondContact O-OG1 3.43Å
225A59.2Low63.8Low45 Ų4586 Ų8637%0.37253%0.533SS..Hα-helixtrans-66.7-31.6179.900000112.8G221 E222 H227 T228G221-A225 PolarHBondContact O-N 3.43Å; E222-A225 PolarHBondContact O-N 2.79Å; A225-H227 PolarHBondContact O-N 2.95Å; A225-T228 PolarHBondContact O-N 3.42Å; A225-T228 PolarHBondContact O-OG1 3.47Å
226G45.8Very low60.7Low66 Ų6689.3 Ų89.368%0.6857%0.567SS**THydrogen-bonded Turntrans-64.7-16.2174.900000114.6E222 S224E222-G226 PolarHBondContact O-N 2.69Å; S224-G226 VanDerWaalsContact C-N 3.32Å; S224-G226 PolarHBondContact O-N 3.2Å
227H43Very low57.5Low175 Ų17590.6 Ų90.681%0.8159%0.59SS**THydrogen-bonded Turntrans-99.2-7.2177.7-78.5-63000114S224 A225S224-H227 PolarHBondContact O-N 3.05Å; A225-H227 PolarHBondContact O-N 2.95Å
228T39.8Very low54.3Low100 Ų10093.2 Ų93.261%0.61362%0.618SS**  trans-117.754.7-172.653.50000113.1S224 A225 G230S224-T228 PolarHBondContact O-OG1 3.43Å; A225-T228 PolarHBondContact O-N 3.42Å; A225-T228 PolarHBondContact O-OG1 3.47Å; T228-G230 PolarHBondContact O-N 3.01Å
229H34.4Very low51.3Low200 Ų200105.3 Ų105.393%0.92667%0.674SS**  trans-85.972.4151.3-84.4-55.1000109
230G32.2Very low49.1Very low62 Ų62104.3 Ų104.364%0.63968%0.68SS**SBendtrans-15993.9175.100000108.9T228T228-G230 PolarHBondContact O-N 3.01Å
231G41.9Very low46.7Very low92 Ų92106.9 Ų106.995%0.94870%0.703SS**  trans-56136.9-165.200000115.5
232G33.3Very low44.3Very low74 Ų74112.8 Ų112.876%0.76374%0.742SS**  trans-134.792.5166.700000109.1C234G232-C234 PolarHBondContact O-N 3.29Å
233H37.2Very low41.6Very low199 Ų199112.4 Ų112.492%0.92175%0.752SS**  trans-58.3119.4169.5-123.870.9000108.7G235H233-G235 PolarHBondContact O-N 2.85Å
234C36.4Very low39.6Very low135 Ų135115.4 Ų115.491%0.91277%0.766SS**  trans-75.593.4169-152.10000107.5G232 G236G232-C234 PolarHBondContact O-N 3.29Å; C234-G236 PolarHBondContact O-N 3.2Å
235G34Very low37.8Very low63 Ų63120.1 Ų120.165%0.64980%0.796SS**  trans-70.3121.6178.200000110.8H233H233-G235 PolarHBondContact O-N 2.85Å
236G33.4Very low36.3Very low77 Ų77125.4 Ų125.479%0.79483%0.827SS**  trans-60137.2171.500000112.3C234C234-G236 PolarHBondContact O-N 3.2Å
237C32.5Very low35.6Very low126 Ų126130 Ų13085%0.85184%0.838SS**  trans-106.798.6161.8-78.80000108
238C29.7Very low35Very low128 Ų128126.3 Ų126.387%0.86584%0.84SS**  trans-85.7126.3155.3-62.90000107.6
239H34.8Very low34.5Very low259 Ų259128.6 Ų128.6100%1.19986%0.861SS**  trans-102.20154.6-88.3-47.3000108.3

Retrieved 239 of 239 residues in 381.5 ms (Link to these results)

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