A0A093JDD3_STRCA Loading...

E2 ubiquitin-conjugating enzyme

AlphaFold DB , UniProt , Accession A0A093JDD3, Species STRCA (Struthio camelus australis), Gene n/a, Length 146 aa.

Structure Viewer
Loading PAE data...
(Predicted Aligned Error values between residue pairs)
Error loading PAE data: please refresh the page.

 

Download Structure   PDB   PAE   Table  
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
1Q81.2Confident83.8Confident171 Ų17186.7 Ų86.780%0.79943%0.427SS*.  0-63.80-162.6170.4-2.500112.3L3 E4 E5Q1-L3 PolarHBondContact O-N 2.64Å; Q1-E4 PolarHBondContact O-N 3.41Å; Q1-E4 VanDerWaalsContact O-N 3.11Å; Q1-E5 PolarHBondContact NE2-OE1 3.03Å; Q1-E5 PolarHBondContact O-N 3.31Å
2E86.4Confident83.6Confident50 Ų5092.8 Ų92.823%0.23445%0.449CS..Hα-helixtrans-55.7-44.1-179.5-70.5-171-122.600113.8E4 E5 I6 W27 Y53 T93E2-E4 VanDerWaalsContact C-N 3.31Å; E2-E4 PolarHBondContact O-N 2.81Å; E2-E5 PolarHBondContact O-N 2.84Å; E2-I6 WeakPolarHBondContact O-CG1 3.39Å; E2-I6 PolarHBondContact O-N 3.19Å; E2-W27 HydrophobicContact CB-CH2 4.14Å; E2-Y53 PolarHBondContact OE1-OH 3.38Å; E2-Y53 PolarHBondContact OE2-OH 3.38Å; E2-T93 WeakPolarHBondContact OE2-CB 3.21Å; E2-T93 PolarHBondContact OE2-N 3.31Å; E2-T93 PolarHBondContact OE2-OG1 3.26Å
3L87Confident83.8Confident24 Ų2488.5 Ų88.513%0.12643%0.43CS..Hα-helixtrans-59.7-40.4177.9-179.161.5000112.8Q1 I6 R7 I17 V19 W27Q1-L3 PolarHBondContact O-N 2.64Å; L3-I6 PolarHBondContact O-N 3.34Å; L3-R7 WeakPolarHBondContact O-CB 3.39Å; L3-R7 WeakPolarHBondContact O-CG 3.01Å; L3-R7 PolarHBondContact O-N 2.76Å; L3-I17 HydrophobicContact CD1-CG2 3.74Å; L3-V19 HydrophobicContact CD1-CG2 3.65Å; L3-V19 HydrophobicContact CD2-CB 3.84Å; L3-V19 HydrophobicContact CD2-CG1 4.11Å; L3-V19 HydrophobicContact CD2-CG2 3.59Å; L3-V19 HydrophobicContact CG-CG2 4.27Å; L3-W27 HydrophobicContact CB-CH2 3.7Å; L3-W27 HydrophobicContact CB-CZ2 3.8Å; L3-W27 HydrophobicContact CB-CZ3 4.32Å; L3-W27 HydrophobicContact CD1-CD2 4.34Å; L3-W27 HydrophobicContact CD1-CE3 4.11Å; L3-W27 HydrophobicContact CD1-CH2 4.26Å; L3-W27 HydrophobicContact CD1-CZ2 4.46Å; L3-W27 HydrophobicContact CD1-CZ3 4.07Å
4E87.4Confident84.4Confident131 Ų13182.4 Ų82.461%0.61240%0.4SS*.Hα-helixtrans-70.1-39.4179.1-64.4174.7149.800111.1Q1 E2 R7 K8Q1-E4 PolarHBondContact O-N 3.41Å; Q1-E4 VanDerWaalsContact O-N 3.11Å; E2-E4 VanDerWaalsContact C-N 3.31Å; E2-E4 PolarHBondContact O-N 2.81Å; E4-R7 PolarHBondContact O-N 3.28Å; E4-K8 WeakPolarHBondContact O-CB 3.42Å; E4-K8 PolarHBondContact O-N 2.83Å
5E87.3Confident84.9Confident76 Ų7681.4 Ų81.436%0.35539%0.39SS..Hα-helixtrans-60.7-46173.6-72.1178.3-169.800110.8Q1 E2 K8 C9 K92Q1-E5 PolarHBondContact NE2-OE1 3.03Å; Q1-E5 PolarHBondContact O-N 3.31Å; E2-E5 PolarHBondContact O-N 2.84Å; E5-K8 PolarHBondContact O-N 2.91Å; E5-C9 VanDerWaalsContact O-CB 3.23Å; E5-C9 WeakPolarHBondContact O-CB 3.28Å; E5-C9 PolarHBondContact O-N 3.26Å; E5-K92 IonicContact OE2-NZ 2.96Å; E5-K92 PolarHBondContact OE2-NZ 2.96Å
6I87.5Confident85.3Confident7 Ų781.6 Ų81.64%0.03639%0.394CS..Hα-helixtrans-64-43.7178.2-68.9164.2000111.1E2 L3 K8 C9 G10 M11 I17 W27 T93 D94 I97E2-I6 WeakPolarHBondContact O-CG1 3.39Å; E2-I6 PolarHBondContact O-N 3.19Å; L3-I6 PolarHBondContact O-N 3.34Å; I6-K8 PolarHBondContact O-N 2.91Å; I6-C9 PolarHBondContact O-N 2.86Å; I6-G10 PolarHBondContact O-N 3.44Å; I6-M11 HydrophobicContact CG2-SD 4.26Å; I6-I17 HydrophobicContact CG2-CD1 3.51Å; I6-W27 HydrophobicContact CD1-CH2 4.43Å; I6-W27 HydrophobicContact CD1-CZ3 3.78Å; I6-T93 HydrophobicContact CD1-CG2 4.23Å; I6-D94 HydrophobicContact CD1-CB 4.37Å; I6-D94 HydrophobicContact CG1-CB 4.05Å; I6-I97 HydrophobicContact CD1-CD1 4.32Å
7R86.6Confident85.7Confident141 Ų14178.5 Ų78.553%0.53238%0.38SS..Hα-helixtrans-62.3-40.7176.1-76.7176.4172.7174.2-1.9112L3 E4L3-R7 WeakPolarHBondContact O-CB 3.39Å; L3-R7 WeakPolarHBondContact O-CG 3.01Å; L3-R7 PolarHBondContact O-N 2.76Å; E4-R7 PolarHBondContact O-N 3.28Å
8K84.8Confident86Confident196 Ų19680.1 Ų80.185%0.85239%0.387SS*.Hα-helixtrans-70.8-39.9176.5-90.3-176173.9175.50113.3E4 E5 I6 G10E4-K8 WeakPolarHBondContact O-CB 3.42Å; E4-K8 PolarHBondContact O-N 2.83Å; E5-K8 PolarHBondContact O-N 2.91Å; I6-K8 PolarHBondContact O-N 2.91Å; K8-G10 PolarHBondContact O-N 2.86Å
9C80.5Confident86.3Confident98 Ų9877.1 Ų77.166%0.66237%0.374SS*.Hα-helixtrans-63.8-27179.2-171.30000111.3E5 I6E5-C9 VanDerWaalsContact O-CB 3.23Å; E5-C9 WeakPolarHBondContact O-CB 3.28Å; E5-C9 PolarHBondContact O-N 3.26Å; I6-C9 PolarHBondContact O-N 2.86Å
10G74.3Confident86.4Confident36 Ų3678.1 Ų78.137%0.37138%0.381SS..THydrogen-bonded Turntrans64.552.6173.600000111.3I6 K8 K12I6-G10 PolarHBondContact O-N 3.44Å; K8-G10 PolarHBondContact O-N 2.86Å; G10-K12 PolarHBondContact O-N 3.34Å
11M78.6Confident86.3Confident24 Ų2483.1 Ų83.112%0.11840%0.403CS..  trans-54.5108.3178-73.1-173.364.700110.3I6 N13 F14 D94 I97 Q98 I101I6-M11 HydrophobicContact CG2-SD 4.26Å; M11-N13 PolarHBondContact O-N 2.97Å; M11-N13 VanDerWaalsContact O-N 3.14Å; M11-F14 HydrophobicContact CB-CB 4.12Å; M11-F14 HydrophobicContact CE-CB 4.24Å; M11-F14 CarbonylContact O-C 3.53Å; M11-F14 PolarHBondContact O-N 3.43Å; M11-D94 HydrophobicContact SD-CB 4.47Å; M11-I97 HydrophobicContact CE-CB 4.18Å; M11-I97 HydrophobicContact CE-CG2 3.55Å; M11-I97 HydrophobicContact SD-CG2 4.35Å; M11-Q98 HydrophobicContact CE-CG 4.01Å; M11-I101 HydrophobicContact CE-CD1 4.09Å
12K81.3Confident86.6Confident159 Ų15979.5 Ų79.569%0.69140%0.403SS*.THydrogen-bonded Turntrans-56.6-34.4-177.6-67.3-175179.2-176.80112.5G10 R15G10-K12 PolarHBondContact O-N 3.34Å; K12-R15 WeakPolarHBondContact O-CG 3.47Å; K12-R15 PolarHBondContact O-NE 2.88Å
13N86.9Confident86.7Confident37 Ų3780.1 Ų80.120%0.19841%0.408CS..THydrogen-bonded Turntrans-96.72.3-170.7-58.719.1000112.2M11 I31 V32 D34 I101M11-N13 PolarHBondContact O-N 2.97Å; M11-N13 VanDerWaalsContact O-N 3.14Å; N13-I31 WeakPolarHBondContact O-CA 3.35Å; N13-V32 PolarHBondContact O-N 2.9Å; N13-D34 PolarHBondContact ND2-OD2 2.71Å; N13-D34 PolarHBondContact OD1-OD2 3.49Å; N13-I101 HydrophobicContact CB-CD1 3.86Å; N13-I101 HydrophobicContact CB-CG2 4.32Å
14F91.6Very high86.8Confident4 Ų484.3 Ų84.32%0.01843%0.43CS..EExtended strand (participates in β ladder)trans-136.4101174.2-172.2-120.9000110.3M11 I17 L30 I31 I45 I97M11-F14 HydrophobicContact CB-CB 4.12Å; M11-F14 HydrophobicContact CE-CB 4.24Å; M11-F14 CarbonylContact O-C 3.53Å; M11-F14 PolarHBondContact O-N 3.43Å; F14-I17 HydrophobicContact CD1-CD1 3.54Å; F14-I17 HydrophobicContact CD1-CG1 3.75Å; F14-I17 HydrophobicContact CE1-CD1 3.62Å; F14-I17 HydrophobicContact CE1-CG1 3.58Å; F14-I17 HydrophobicContact CE1-CG2 4.38Å; F14-I17 HydrophobicContact CZ-CG1 4.32Å; F14-L30 CarbonylContact C-O 3.54Å; F14-L30 WeakPolarHBondContact CA-O 3.28Å; F14-I31 HydrophobicContact CD2-CG1 4.26Å; F14-I45 HydrophobicContact CD2-CD1 4.46Å; F14-I45 HydrophobicContact CE2-CD1 3.68Å; F14-I45 HydrophobicContact CE2-CG1 3.77Å; F14-I45 HydrophobicContact CZ-CD1 4.25Å; F14-I45 HydrophobicContact CZ-CG1 4.42Å; F14-I97 HydrophobicContact CB-CG2 3.94Å; F14-I97 HydrophobicContact CD1-CD1 3.8Å; F14-I97 HydrophobicContact CD1-CG2 4.19Å; F14-I97 HydrophobicContact CD2-CG2 4.22Å; F14-I97 HydrophobicContact CE1-CD1 3.64Å; F14-I97 HydrophobicContact CG-CG2 3.87Å; F14-I97 HydrophobicContact CZ-CD1 4.26Å
15R91.6Very high87.1Confident67 Ų6781.6 Ų81.625%0.25342%0.419SS..EExtended strand (participates in β ladder)trans-115.8174.1-170-60.2-60.2-161.1152.715.9111.6K12 I17 L30 V32 P144 D146K12-R15 WeakPolarHBondContact O-CG 3.47Å; K12-R15 PolarHBondContact O-NE 2.88Å; R15-I17 VanDerWaalsContact C-N 3.28Å; R15-I17 PolarHBondContact O-N 3.21Å; R15-L30 PolarHBondContact N-O 3.28Å; R15-L30 WeakPolarHBondContact O-CB 3.47Å; R15-L30 PolarHBondContact O-N 3.49Å; R15-V32 HydrophobicContact CB-CG2 4.26Å; R15-V32 HydrophobicContact CG-CG2 3.97Å; R15-P144 HydrophobicContact CB-CG 3.91Å; R15-P144 HydrophobicContact CG-CG 4.23Å; R15-D146 IonicContact CZ-OD1 3.12Å; R15-D146 IonicContact CZ-OD2 3.61Å; R15-D146 IonicContact NH2-OD1 2.73Å; R15-D146 PolarHBondContact NH2-OD1 2.75Å; R15-D146 VanDerWaalsContact NH2-OD1 3.16Å; R15-D146 IonicContact NH2-OD2 2.77Å; R15-D146 PolarHBondContact NH2-OD2 3.43Å
16N91.2Very high87.5Confident85 Ų8579.7 Ų79.746%0.45541%0.413SS..EExtended strand (participates in β ladder)trans51.644.7174-62.1-1.1000113.4Q18 L30N16-Q18 PolarHBondContact O-N 3.46Å; N16-L30 HydrophobicContact CB-CB 4.22Å
17I92.1Very high87.8Confident29 Ų2980.3 Ų80.315%0.14942%0.415CS..EExtended strand (participates in β ladder)trans-70.9111.3-177.3-51.7176.7000109.7L3 I6 F14 R15 V19 Q28L3-I17 HydrophobicContact CD1-CG2 3.74Å; I6-I17 HydrophobicContact CG2-CD1 3.51Å; F14-I17 HydrophobicContact CD1-CD1 3.54Å; F14-I17 HydrophobicContact CD1-CG1 3.75Å; F14-I17 HydrophobicContact CE1-CD1 3.62Å; F14-I17 HydrophobicContact CE1-CG1 3.58Å; F14-I17 HydrophobicContact CE1-CG2 4.38Å; F14-I17 HydrophobicContact CZ-CG1 4.32Å; R15-I17 VanDerWaalsContact C-N 3.28Å; R15-I17 PolarHBondContact O-N 3.21Å; I17-V19 HydrophobicContact CG2-CG2 4.23Å; I17-Q28 CarbonylContact C-O 3.57Å; I17-Q28 WeakPolarHBondContact CA-O 3.11Å
18Q92.3Very high88.3Confident107 Ų10776.3 Ų76.350%0.540%0.402SS..EExtended strand (participates in β ladder)trans-109.8127.4177.6-67.2175.8-3.700108.8N16 Q28N16-Q18 PolarHBondContact O-N 3.46Å; Q18-Q28 HydrophobicContact CB-CB 4.47Å; Q18-Q28 PolarHBondContact N-O 2.94Å; Q18-Q28 PolarHBondContact O-N 2.92Å
19V92.2Very high88.7Confident23 Ų2367 Ų6714%0.13936%0.361CS..EExtended strand (participates in β ladder)trans-134129.8175.2-178.60000106.2L3 I17 L24 W27L3-V19 HydrophobicContact CD1-CG2 3.65Å; L3-V19 HydrophobicContact CD2-CB 3.84Å; L3-V19 HydrophobicContact CD2-CG1 4.11Å; L3-V19 HydrophobicContact CD2-CG2 3.59Å; L3-V19 HydrophobicContact CG-CG2 4.27Å; I17-V19 HydrophobicContact CG2-CG2 4.23Å; V19-L24 HydrophobicContact CG1-CD2 3.88Å; V19-W27 HydrophobicContact CG1-CG 4.39Å; V19-W27 HydrophobicContact CG2-CB 3.98Å; V19-W27 HydrophobicContact CG2-CD2 3.94Å; V19-W27 HydrophobicContact CG2-CG 3.54Å
20D88.1Confident89.5Confident97 Ų9762.3 Ų62.352%0.51933%0.33SS..EExtended strand (participates in β ladder)trans-72.8126.8174.7-174.9-7.6000108.9A22 N23 L24D20-A22 PolarHBondContact O-N 2.91Å; D20-A22 WeakPolarHBondContact OD1-CB 3.19Å; D20-A22 PolarHBondContact OD1-N 3.18Å; D20-N23 HydrophobicContact CB-CB 4.29Å; D20-N23 CarbonylContact O-C 3.57Å; D20-N23 PolarHBondContact O-N 2.83Å; D20-N23 VanDerWaalsContact O-O 3.13Å; D20-L24 PolarHBondContact O-N 3.16Å
21E83.3Confident90.5Very high183 Ų18360.6 Ų60.686%0.85531%0.312SS*.THydrogen-bonded Turntrans-64.5-28.5177.9-63.7-176.3173.600111.8N23E21-N23 VanDerWaalsContact C-N 3.34Å
22A88.6Confident91.3Very high96 Ų9660 Ų6079%0.79331%0.31SS*.THydrogen-bonded Turntrans-78.7-19.3174.300000112.7D20D20-A22 PolarHBondContact O-N 2.91Å; D20-A22 WeakPolarHBondContact OD1-CB 3.19Å; D20-A22 PolarHBondContact OD1-N 3.18Å
23N87.6Confident91.8Very high63 Ų6352.5 Ų52.534%0.33728%0.278SS..EExtended strand (participates in β ladder)trans-141.683.8179.9-179.517.9000111.8D20 E21 L25 T26D20-N23 HydrophobicContact CB-CB 4.29Å; D20-N23 CarbonylContact O-C 3.57Å; D20-N23 PolarHBondContact O-N 2.83Å; D20-N23 VanDerWaalsContact O-O 3.13Å; E21-N23 VanDerWaalsContact C-N 3.34Å; N23-L25 PolarHBondContact O-N 3.38Å; N23-L25 VanDerWaalsContact O-N 3.08Å; N23-L25 WeakPolarHBondContact OD1-CB 3.17Å; N23-L25 PolarHBondContact OD1-N 2.89Å; N23-L25 VanDerWaalsContact OD1-N 3.08Å; N23-T26 PolarHBondContact ND2-OG1 3.05Å; N23-T26 VanDerWaalsContact ND2-OG1 3.13Å; N23-T26 PolarHBondContact O-N 2.72Å
24L89Confident92Very high111 Ų11154.8 Ų54.858%0.58129%0.29SS*.EExtended strand (participates in β ladder)trans-67.8-3.9175.7-59.1179.1000113.8V19 D20 W27V19-L24 HydrophobicContact CG1-CD2 3.88Å; D20-L24 PolarHBondContact O-N 3.16Å; L24-W27 PolarHBondContact O-NE1 3.12Å
25L93.8Very high91.9Very high75 Ų7558.4 Ų58.439%0.39331%0.309SS..EExtended strand (participates in β ladder)trans-90.8-4179.6-58.6179000113.3N23 N48 F49N23-L25 PolarHBondContact O-N 3.38Å; N23-L25 VanDerWaalsContact O-N 3.08Å; N23-L25 WeakPolarHBondContact OD1-CB 3.17Å; N23-L25 PolarHBondContact OD1-N 2.89Å; N23-L25 VanDerWaalsContact OD1-N 3.08Å; L25-N48 WeakPolarHBondContact O-CA 3.27Å; L25-F49 HydrophobicContact CB-CB 4.25Å; L25-F49 HydrophobicContact CD2-CB 3.96Å; L25-F49 WeakPolarHBondContact O-CD2 3.28Å; L25-F49 PolarHBondContact O-N 2.84Å
26T95.2Very high92Very high35 Ų3559.4 Ų59.422%0.21532%0.324CS..EExtended strand (participates in β ladder)trans-125.1114175.3-59.70000109.6N23 E46 I47 N48N23-T26 PolarHBondContact ND2-OG1 3.05Å; N23-T26 VanDerWaalsContact ND2-OG1 3.13Å; N23-T26 PolarHBondContact O-N 2.72Å; T26-E46 HydrophobicContact CG2-CG 3.74Å; T26-I47 WeakPolarHBondContact CA-O 3.49Å; T26-N48 WeakPolarHBondContact CG2-OD1 3.27Å; T26-N48 PolarHBondContact OG1-OD1 2.85Å
27W95.1Very high92.2Very high20 Ų2055.9 Ų55.98%0.07631%0.306CS..EExtended strand (participates in β ladder)trans-111.1141.2177.9-60.910.7000109E2 L3 I6 V19 L24 E46 I47 F49 T93E2-W27 HydrophobicContact CB-CH2 4.14Å; L3-W27 HydrophobicContact CB-CH2 3.7Å; L3-W27 HydrophobicContact CB-CZ2 3.8Å; L3-W27 HydrophobicContact CB-CZ3 4.32Å; L3-W27 HydrophobicContact CD1-CD2 4.34Å; L3-W27 HydrophobicContact CD1-CE3 4.11Å; L3-W27 HydrophobicContact CD1-CH2 4.26Å; L3-W27 HydrophobicContact CD1-CZ2 4.46Å; L3-W27 HydrophobicContact CD1-CZ3 4.07Å; I6-W27 HydrophobicContact CD1-CH2 4.43Å; I6-W27 HydrophobicContact CD1-CZ3 3.78Å; V19-W27 HydrophobicContact CG1-CG 4.39Å; V19-W27 HydrophobicContact CG2-CB 3.98Å; V19-W27 HydrophobicContact CG2-CD2 3.94Å; V19-W27 HydrophobicContact CG2-CG 3.54Å; L24-W27 PolarHBondContact O-NE1 3.12Å; W27-E46 CarbonylContact O-C 3.02Å; W27-E46 VanDerWaalsContact O-CA 3.27Å; W27-E46 WeakPolarHBondContact O-CA 3.48Å; W27-I47 HydrophobicContact CB-CB 4.35Å; W27-I47 PolarHBondContact N-O 3.1Å; W27-I47 PolarHBondContact O-N 3.12Å; W27-F49 HydrophobicContact CB-CE2 4.32Å; W27-F49 AromaticContact CD1-CE2 3.77Å; W27-F49 AromaticContact CD2-CE2 3.56Å; W27-F49 HydrophobicContact CD2-CE2 3.56Å; W27-F49 HydrophobicContact CD2-CZ 4.02Å; W27-F49 AromaticContact CE2-CE2 3.62Å; W27-F49 HydrophobicContact CE3-CE2 4.11Å; W27-F49 HydrophobicContact CE3-CZ 4.14Å; W27-F49 HydrophobicContact CG-CD2 4.47Å; W27-F49 AromaticContact CG-CE2 3.66Å; W27-F49 HydrophobicContact CG-CE2 3.66Å; W27-F49 HydrophobicContact CH2-CZ 4.34Å; W27-F49 HydrophobicContact CZ2-CE2 4.19Å; W27-F49 HydrophobicContact CZ2-CZ 4.24Å; W27-F49 HydrophobicContact CZ3-CZ 4.29Å; W27-F49 AromaticContact NE1-CE2 3.71Å; W27-T93 HydrophobicContact CE3-CG2 4.26Å; W27-T93 HydrophobicContact CZ3-CG2 3.82Å
28Q95.6Very high92.5Very high57 Ų5754.6 Ų54.627%0.26630%0.299SS..EExtended strand (participates in β ladder)trans-120147.6168.9-68.2-173.8-1.100109.6I17 Q18 I45 E46I17-Q28 CarbonylContact C-O 3.57Å; I17-Q28 WeakPolarHBondContact CA-O 3.11Å; Q18-Q28 HydrophobicContact CB-CB 4.47Å; Q18-Q28 PolarHBondContact N-O 2.94Å; Q18-Q28 PolarHBondContact O-N 2.92Å; Q28-I45 WeakPolarHBondContact CA-O 3.21Å; Q28-E46 HydrophobicContact CG-CB 4.17Å; Q28-E46 HydrophobicContact CG-CG 3.98Å; Q28-E46 PolarHBondContact NE2-OE2 3.48Å
29G94.9Very high92.6Very high0 Ų050.9 Ų50.90%028%0.283CS..EExtended strand (participates in β ladder)trans-165.4173.5173.300000111.1R44 I45G29-R44 WeakPolarHBondContact O-CA 3.49Å; G29-I45 PolarHBondContact N-O 3.46Å; G29-I45 VanDerWaalsContact N-O 3.09Å; G29-I45 PolarHBondContact O-N 2.78Å
30L95.7Very high92.7Very high1 Ų155 Ų551%0.00530%0.299CS..EExtended strand (participates in β ladder)trans-115.6113-170.7-16573.2000109.3F14 R15 N16 A42 R44 E141 P144F14-L30 CarbonylContact C-O 3.54Å; F14-L30 WeakPolarHBondContact CA-O 3.28Å; R15-L30 PolarHBondContact N-O 3.28Å; R15-L30 WeakPolarHBondContact O-CB 3.47Å; R15-L30 PolarHBondContact O-N 3.49Å; N16-L30 HydrophobicContact CB-CB 4.22Å; L30-A42 HydrophobicContact CD1-CB 3.94Å; L30-A42 HydrophobicContact CD2-CB 3.61Å; L30-A42 HydrophobicContact CG-CB 3.64Å; L30-R44 HydrophobicContact CD1-CB 4.03Å; L30-E141 HydrophobicContact CD1-CB 3.99Å; L30-E141 HydrophobicContact CD1-CG 4.3Å; L30-E141 WeakPolarHBondContact CD1-OE2 3.22Å; L30-P144 HydrophobicContact CD2-CG 3.85Å
31I95.7Very high93.1Very high0 Ų050.4 Ų50.40%028%0.275CS..EExtended strand (participates in β ladder)trans-72.9131.2169.7-60.3178.6000108.4N13 F14 P33 A42 F43 I45 F62 L100 I101N13-I31 WeakPolarHBondContact O-CA 3.35Å; F14-I31 HydrophobicContact CD2-CG1 4.26Å; I31-P33 HydrophobicContact CG2-CG 4.07Å; I31-P33 WeakPolarHBondContact O-CD 3.45Å; I31-A42 CarbonylContact O-C 3.53Å; I31-A42 VanDerWaalsContact O-CA 3.28Å; I31-A42 WeakPolarHBondContact O-CA 3.49Å; I31-A42 WeakPolarHBondContact O-CB 3.48Å; I31-F43 HydrophobicContact CB-CB 4.48Å; I31-F43 PolarHBondContact N-O 3.47Å; I31-F43 PolarHBondContact O-N 2.89Å; I31-I45 HydrophobicContact CD1-CD1 4.09Å; I31-I45 HydrophobicContact CD1-CG1 4.48Å; I31-I45 HydrophobicContact CD1-CG2 3.6Å; I31-I45 HydrophobicContact CG1-CD1 4.11Å; I31-I45 HydrophobicContact CG1-CG1 4.29Å; I31-I45 HydrophobicContact CG1-CG2 4.05Å; I31-F62 HydrophobicContact CD1-CE1 4.1Å; I31-F62 HydrophobicContact CD1-CZ 3.94Å; I31-L100 HydrophobicContact CD1-CD2 3.56Å; I31-L100 HydrophobicContact CD1-CG 3.87Å; I31-I101 HydrophobicContact CG2-CG1 4.02Å
32V94.7Very high93.7Very high12 Ų1241.7 Ų41.77%0.07323%0.234CC..  trans-119.691.3177.6-174.70000107.5N13 R15 A42 R143 P144N13-V32 PolarHBondContact O-N 2.9Å; R15-V32 HydrophobicContact CB-CG2 4.26Å; R15-V32 HydrophobicContact CG-CG2 3.97Å; V32-A42 HydrophobicContact CG2-CB 4.24Å; V32-R143 VanDerWaalsContact CG1-NH2 3.3Å; V32-P144 HydrophobicContact CG2-CG 4.17Å
33P93.7Very high94.2Very high1 Ų137.1 Ų37.11%0.00620%0.197CC..  trans-68.5145.1179.6-20.334.8000111I31 F43 V104 R143I31-P33 HydrophobicContact CG2-CG 4.07Å; I31-P33 WeakPolarHBondContact O-CD 3.45Å; P33-F43 HydrophobicContact CG-CD2 3.86Å; P33-F43 HydrophobicContact CG-CE2 3.9Å; P33-V104 HydrophobicContact CB-CG1 4.35Å; P33-V104 HydrophobicContact CG-CG1 3.87Å; P33-R143 VanDerWaalsContact O-CZ 3.27Å; P33-R143 PolarHBondContact O-NH1 2.63Å; P33-R143 PolarHBondContact O-NH2 3.16Å
34D89.6Confident94.6Very high84 Ų8436.1 Ų36.145%0.44919%0.188SC..  trans-95.2-19.8177.7-63.1-44.5000112.5N13 D39N13-D34 PolarHBondContact ND2-OD2 2.71Å; N13-D34 PolarHBondContact OD1-OD2 3.49Å; D34-D39 WeakPolarHBondContact O-CB 3.49Å
35N89.9Confident95.1Very high80 Ų8030.9 Ų30.943%0.42816%0.16SC..SBendtrans-102139.5-171.3-66.4-19.2000111.9Y38 D39N35-Y38 PolarHBondContact O-N 3.49Å; N35-Y38 VanDerWaalsContact O-N 3.12Å; N35-D39 PolarHBondContact O-N 3.31Å; N35-D39 VanDerWaalsContact O-N 3.12Å
36P93.4Very high95.2Very high88 Ų8828.6 Ų28.657%0.57115%0.148SC*.THydrogen-bonded Turntrans-55.7147.5163.4-22.232.8000110.7D39P36-D39 WeakPolarHBondContact CA-OD1 3.28Å
37P96.7Very high95.3Very high11 Ų1127 Ų277%0.07114%0.138CC..THydrogen-bonded Turncis-88.15.77.534.9-36.3000114.9F128 C129 A132 E133P37-F128 HydrophobicContact CG-CE1 4.28Å; P37-C129 HydrophobicContact CB-CB 4.29Å; P37-C129 WeakPolarHBondContact CB-O 3.32Å; P37-A132 HydrophobicContact CB-CB 3.66Å; P37-A132 HydrophobicContact CG-CB 3.42Å; P37-A132 VanDerWaalsContact CG-CB 3.42Å; P37-E133 HydrophobicContact CB-CB 4.28Å; P37-E133 WeakPolarHBondContact O-CA 3.36Å
38Y97.1Very high95.4Very high2 Ų228.3 Ų28.31%0.00815%0.146CC..THydrogen-bonded Turntrans-100.2-6.5-169.7-55.4-61.3000114.1N35 K40 G41 F43 I66 Y67 H68 V104 F128 A132N35-Y38 PolarHBondContact O-N 3.49Å; N35-Y38 VanDerWaalsContact O-N 3.12Å; Y38-K40 PolarHBondContact O-N 3.35Å; Y38-K40 VanDerWaalsContact O-N 3.1Å; Y38-G41 PolarHBondContact O-N 3.45Å; Y38-F43 HydrophobicContact CD1-CE2 4.36Å; Y38-F43 HydrophobicContact CD1-CZ 4.01Å; Y38-F43 HydrophobicContact CG-CE2 4.47Å; Y38-I66 HydrophobicContact CD1-CD1 4.16Å; Y38-I66 HydrophobicContact CD1-CG1 4.21Å; Y38-I66 HydrophobicContact CE1-CD1 4.14Å; Y38-I66 HydrophobicContact CE1-CG1 3.95Å; Y38-Y67 WeakPolarHBondContact CE1-O 3.35Å; Y38-Y67 PolarHBondContact OH-O 3.05Å; Y38-H68 AromaticContact CE2-CD2 3.67Å; Y38-H68 AromaticContact CZ-CD2 3.58Å; Y38-H68 PolarHBondContact OH-CD2 2.9Å; Y38-H68 VanDerWaalsContact OH-CD2 3.23Å; Y38-V104 HydrophobicContact CD2-CG1 4.16Å; Y38-V104 VanDerWaalsContact CD2-O 3.24Å; Y38-V104 WeakPolarHBondContact CD2-O 3.5Å; Y38-V104 VanDerWaalsContact CE2-O 3.23Å; Y38-V104 WeakPolarHBondContact CE2-O 3.42Å; Y38-V104 HydrophobicContact CG-CG1 4.49Å; Y38-F128 WeakPolarHBondContact OH-CZ 3.42Å; Y38-A132 HydrophobicContact CE1-CB 4.06Å
39D94.9Very high95.4Very high29 Ų2926.3 Ų26.316%0.15514%0.137CC..THydrogen-bonded Turntrans-64.1-11.4-177.770.8-37.8000114.9D34 N35 P36 R143D34-D39 WeakPolarHBondContact O-CB 3.49Å; N35-D39 PolarHBondContact O-N 3.31Å; N35-D39 VanDerWaalsContact O-N 3.12Å; P36-D39 WeakPolarHBondContact CA-OD1 3.28Å; D39-R143 VanDerWaalsContact O-CD 3.28Å; D39-R143 WeakPolarHBondContact O-CD 3.28Å; D39-R143 PolarHBondContact O-NE 3.01Å; D39-R143 PolarHBondContact O-NH1 3.18Å
40K94.4Very high95.4Very high109 Ų10927.9 Ų27.947%0.47415%0.147SC..THydrogen-bonded Turntrans-88.2-8.3179.2-54.7-49179-150.20114.3Y38 E133 T136 K137Y38-K40 PolarHBondContact O-N 3.35Å; Y38-K40 VanDerWaalsContact O-N 3.1Å; K40-E133 HydrophobicContact CG-CG 4.12Å; K40-T136 HydrophobicContact CB-CG2 4.43Å; K40-K137 HydrophobicContact CB-CG 4.17Å
41G95.4Very high95.4Very high2 Ų232 Ų322%0.02118%0.182CC..SBendtrans-140.1-173.2-178.500000112Y38 R143Y38-G41 PolarHBondContact O-N 3.45Å; G41-R143 WeakPolarHBondContact O-CG 3.31Å; G41-R143 PolarHBondContact O-NH1 3.2Å
42A96.9Very high95.4Very high0 Ų036.2 Ų36.20%020%0.201CC..BIsolated β-bridgetrans-137156.5172.700000109.6L30 I31 V32 E141 R143L30-A42 HydrophobicContact CD1-CB 3.94Å; L30-A42 HydrophobicContact CD2-CB 3.61Å; L30-A42 HydrophobicContact CG-CB 3.64Å; I31-A42 CarbonylContact O-C 3.53Å; I31-A42 VanDerWaalsContact O-CA 3.28Å; I31-A42 WeakPolarHBondContact O-CA 3.49Å; I31-A42 WeakPolarHBondContact O-CB 3.48Å; V32-A42 HydrophobicContact CG2-CB 4.24Å; A42-E141 PolarHBondContact N-O 3.17Å; A42-E141 PolarHBondContact O-N 3.09Å; A42-R143 HydrophobicContact CB-CG 4.28Å
43F98Very high95.3Very high0 Ų038 Ų380%021%0.207CC..EExtended strand (participates in β ladder)trans-128.8116-170.4-58.3-86000110.9I31 P33 Y38 I45 F62 T64 I66 T136I31-F43 HydrophobicContact CB-CB 4.48Å; I31-F43 PolarHBondContact N-O 3.47Å; I31-F43 PolarHBondContact O-N 2.89Å; P33-F43 HydrophobicContact CG-CD2 3.86Å; P33-F43 HydrophobicContact CG-CE2 3.9Å; Y38-F43 HydrophobicContact CD1-CE2 4.36Å; Y38-F43 HydrophobicContact CD1-CZ 4.01Å; Y38-F43 HydrophobicContact CG-CE2 4.47Å; F43-I45 PolarHBondContact O-N 3.25Å; F43-F62 HydrophobicContact CB-CD1 4.02Å; F43-F62 HydrophobicContact CB-CE1 3.94Å; F43-T64 HydrophobicContact CD1-CG2 3.99Å; F43-I66 HydrophobicContact CD1-CB 3.8Å; F43-I66 HydrophobicContact CD1-CD1 3.84Å; F43-I66 HydrophobicContact CD1-CG1 3.91Å; F43-I66 HydrophobicContact CD2-CD1 4.21Å; F43-I66 HydrophobicContact CE1-CB 3.69Å; F43-I66 HydrophobicContact CE1-CD1 3.72Å; F43-I66 HydrophobicContact CE1-CG1 3.48Å; F43-I66 VanDerWaalsContact CE1-CG1 3.48Å; F43-I66 HydrophobicContact CE2-CD1 4.12Å; F43-I66 HydrophobicContact CG-CD1 4.07Å; F43-I66 HydrophobicContact CZ-CD1 3.86Å; F43-I66 HydrophobicContact CZ-CG1 3.88Å; F43-T136 HydrophobicContact CE2-CG2 4.36Å; F43-T136 HydrophobicContact CZ-CG2 3.78Å
44R97.8Very high95.4Very high42 Ų4240.1 Ų40.116%0.15822%0.221CC..EExtended strand (participates in β ladder)trans-75.6128.8176.7-176.2173.6-57.5-86.4-12.1109.6G29 L30 K63 T64 E141G29-R44 WeakPolarHBondContact O-CA 3.49Å; L30-R44 HydrophobicContact CD1-CB 4.03Å; R44-K63 HydrophobicContact CB-CB 4.3Å; R44-K63 HydrophobicContact CG-CB 4.16Å; R44-K63 HydrophobicContact CG-CG 4.48Å; R44-K63 PolarHBondContact O-N 3.14Å; R44-T64 WeakPolarHBondContact CB-OG1 3.32Å; R44-T64 PolarHBondContact N-OG1 3.48Å; R44-T64 PolarHBondContact O-N 2.81Å; R44-E141 WeakPolarHBondContact CB-OE1 3.24Å; R44-E141 IonicContact CZ-OE1 2.85Å; R44-E141 IonicContact CZ-OE2 3.76Å; R44-E141 IonicContact NE-OE1 3.64Å; R44-E141 PolarHBondContact NE-OE1 2.71Å; R44-E141 IonicContact NE-OE2 4Å; R44-E141 PolarHBondContact NE-OE2 3.08Å; R44-E141 IonicContact NH2-OE1 3.97Å; R44-E141 IonicContact NH2-OE2 3.9Å; R44-E141 PolarHBondContact NH2-OE2 3.21Å
45I97.8Very high95.6Very high0 Ų043.9 Ų43.90%023%0.233CC..EExtended strand (participates in β ladder)trans-116.915617265.1166000109.6F14 Q28 G29 I31 F43 I47 I60 T61 F62 L100F14-I45 HydrophobicContact CD2-CD1 4.46Å; F14-I45 HydrophobicContact CE2-CD1 3.68Å; F14-I45 HydrophobicContact CE2-CG1 3.77Å; F14-I45 HydrophobicContact CZ-CD1 4.25Å; F14-I45 HydrophobicContact CZ-CG1 4.42Å; Q28-I45 WeakPolarHBondContact CA-O 3.21Å; G29-I45 PolarHBondContact N-O 3.46Å; G29-I45 VanDerWaalsContact N-O 3.09Å; G29-I45 PolarHBondContact O-N 2.78Å; I31-I45 HydrophobicContact CD1-CD1 4.09Å; I31-I45 HydrophobicContact CD1-CG1 4.48Å; I31-I45 HydrophobicContact CD1-CG2 3.6Å; I31-I45 HydrophobicContact CG1-CD1 4.11Å; I31-I45 HydrophobicContact CG1-CG1 4.29Å; I31-I45 HydrophobicContact CG1-CG2 4.05Å; F43-I45 PolarHBondContact O-N 3.25Å; I45-I47 HydrophobicContact CD1-CD1 4.18Å; I45-I47 HydrophobicContact CD1-CG1 4.09Å; I45-I60 HydrophobicContact CB-CG2 4.19Å; I45-I60 HydrophobicContact CD1-CG2 4.24Å; I45-T61 CarbonylContact C-O 3.5Å; I45-T61 WeakPolarHBondContact CA-O 3.27Å; I45-F62 HydrophobicContact CG2-CD1 3.8Å; I45-F62 HydrophobicContact CG2-CD2 4.14Å; I45-F62 HydrophobicContact CG2-CE1 3.76Å; I45-F62 HydrophobicContact CG2-CE2 4.09Å; I45-F62 HydrophobicContact CG2-CG 3.98Å; I45-F62 HydrophobicContact CG2-CZ 3.9Å; I45-L100 HydrophobicContact CD1-CD2 3.77Å; I45-L100 HydrophobicContact CG2-CD2 4.37Å
46E97Very high95.9Very high27 Ų2745 Ų4513%0.12624%0.235CC..EExtended strand (participates in β ladder)trans-121.1131.7167.5-173.3179.382.300108.6T26 W27 Q28 N48 I60 T61 K63T26-E46 HydrophobicContact CG2-CG 3.74Å; W27-E46 CarbonylContact O-C 3.02Å; W27-E46 VanDerWaalsContact O-CA 3.27Å; W27-E46 WeakPolarHBondContact O-CA 3.48Å; Q28-E46 HydrophobicContact CG-CB 4.17Å; Q28-E46 HydrophobicContact CG-CG 3.98Å; Q28-E46 PolarHBondContact NE2-OE2 3.48Å; E46-N48 PolarHBondContact OE1-ND2 2.96Å; E46-I60 CarbonylContact O-C 3.58Å; E46-I60 WeakPolarHBondContact O-CA 3.47Å; E46-T61 PolarHBondContact N-O 3.17Å; E46-T61 PolarHBondContact O-N 2.82Å; E46-K63 HydrophobicContact CB-CD 4.42Å; E46-K63 HydrophobicContact CB-CG 4.21Å; E46-K63 VanDerWaalsContact OE1-CE 3.23Å; E46-K63 WeakPolarHBondContact OE1-CE 3.27Å; E46-K63 IonicContact OE1-NZ 3.57Å; E46-K63 PolarHBondContact OE1-NZ 2.78Å; E46-K63 WeakPolarHBondContact OE2-CE 3.37Å; E46-K63 IonicContact OE2-NZ 3.8Å; E46-K63 PolarHBondContact OE2-NZ 3.19Å; E46-K63 VanDerWaalsContact OE2-NZ 3.12Å
47I96.7Very high96.1Very high1 Ų142.1 Ų42.11%0.00522%0.216CC..EExtended strand (participates in β ladder)trans-109.9116.8176-48.5178.5000106.4T26 W27 I45 F49 P58 K59 I60 T93 I97T26-I47 WeakPolarHBondContact CA-O 3.49Å; W27-I47 HydrophobicContact CB-CB 4.35Å; W27-I47 PolarHBondContact N-O 3.1Å; W27-I47 PolarHBondContact O-N 3.12Å; I45-I47 HydrophobicContact CD1-CD1 4.18Å; I45-I47 HydrophobicContact CD1-CG1 4.09Å; I47-F49 HydrophobicContact CB-CE2 4.17Å; I47-F49 HydrophobicContact CB-CZ 4.48Å; I47-F49 HydrophobicContact CG2-CD2 4.32Å; I47-F49 HydrophobicContact CG2-CE1 4.24Å; I47-F49 HydrophobicContact CG2-CE2 3.67Å; I47-F49 HydrophobicContact CG2-CZ 3.64Å; I47-P58 HydrophobicContact CG2-CB 3.86Å; I47-K59 WeakPolarHBondContact CA-O 3.41Å; I47-I60 HydrophobicContact CG1-CG1 4.31Å; I47-I60 HydrophobicContact CG2-CG1 4.36Å; I47-T93 HydrophobicContact CD1-CG2 4.25Å; I47-I97 HydrophobicContact CD1-CD1 4.06Å; I47-I97 HydrophobicContact CD1-CG1 3.93Å
48N96.8Very high96.1Very high48 Ų4841.7 Ų41.726%0.25721%0.213SC..EExtended strand (participates in β ladder)trans-107.9115.3177.6-71.3-74.6000109.1L25 T26 E46 P58 K59L25-N48 WeakPolarHBondContact O-CA 3.27Å; T26-N48 WeakPolarHBondContact CG2-OD1 3.27Å; T26-N48 PolarHBondContact OG1-OD1 2.85Å; E46-N48 PolarHBondContact OE1-ND2 2.96Å; N48-P58 WeakPolarHBondContact O-CA 3.4Å; N48-K59 PolarHBondContact N-O 2.96Å; N48-K59 PolarHBondContact O-N 3.17Å
49F96.4Very high96Very high15 Ų1549.1 Ų49.17%0.06625%0.245CC..  trans-87.2127.7175.8-60.5-90.5000109.2L25 W27 I47 Y53 P58 T93L25-F49 HydrophobicContact CB-CB 4.25Å; L25-F49 HydrophobicContact CD2-CB 3.96Å; L25-F49 WeakPolarHBondContact O-CD2 3.28Å; L25-F49 PolarHBondContact O-N 2.84Å; W27-F49 HydrophobicContact CB-CE2 4.32Å; W27-F49 AromaticContact CD1-CE2 3.77Å; W27-F49 AromaticContact CD2-CE2 3.56Å; W27-F49 HydrophobicContact CD2-CE2 3.56Å; W27-F49 HydrophobicContact CD2-CZ 4.02Å; W27-F49 AromaticContact CE2-CE2 3.62Å; W27-F49 HydrophobicContact CE3-CE2 4.11Å; W27-F49 HydrophobicContact CE3-CZ 4.14Å; W27-F49 HydrophobicContact CG-CD2 4.47Å; W27-F49 AromaticContact CG-CE2 3.66Å; W27-F49 HydrophobicContact CG-CE2 3.66Å; W27-F49 HydrophobicContact CH2-CZ 4.34Å; W27-F49 HydrophobicContact CZ2-CE2 4.19Å; W27-F49 HydrophobicContact CZ2-CZ 4.24Å; W27-F49 HydrophobicContact CZ3-CZ 4.29Å; W27-F49 AromaticContact NE1-CE2 3.71Å; I47-F49 HydrophobicContact CB-CE2 4.17Å; I47-F49 HydrophobicContact CB-CZ 4.48Å; I47-F49 HydrophobicContact CG2-CD2 4.32Å; I47-F49 HydrophobicContact CG2-CE1 4.24Å; I47-F49 HydrophobicContact CG2-CE2 3.67Å; I47-F49 HydrophobicContact CG2-CZ 3.64Å; F49-Y53 HydrophobicContact CB-CG 4.42Å; F49-Y53 HydrophobicContact CD1-CD1 4.11Å; F49-Y53 AromaticContact CD1-CD2 3.67Å; F49-Y53 HydrophobicContact CD1-CD2 3.67Å; F49-Y53 HydrophobicContact CD1-CE1 4.19Å; F49-Y53 AromaticContact CD1-CE2 3.75Å; F49-Y53 HydrophobicContact CD1-CE2 3.75Å; F49-Y53 AromaticContact CD1-CG 3.85Å; F49-Y53 HydrophobicContact CD1-CG 3.85Å; F49-Y53 HydrophobicContact CE1-CD2 4.36Å; F49-Y53 HydrophobicContact CE1-CE1 4.41Å; F49-Y53 AromaticContact CE1-CE2 3.97Å; F49-Y53 HydrophobicContact CE1-CE2 3.97Å; F49-Y53 AromaticContact CE1-CZ 3.99Å; F49-P58 HydrophobicContact CD1-CB 3.79Å; F49-P58 HydrophobicContact CD1-CG 4.48Å; F49-P58 HydrophobicContact CE1-CB 3.94Å; F49-P58 HydrophobicContact CE1-CG 4.32Å; F49-P58 HydrophobicContact CG-CB 4.4Å; F49-T93 HydrophobicContact CE1-CG2 4.32Å; F49-T93 WeakPolarHBondContact CE1-OG1 3.43Å; F49-T93 HydrophobicContact CZ-CG2 3.82Å
50P95.7Very high96.1Very high34 Ų3448.1 Ų48.122%0.22124%0.24CC..  trans-66.3157.8171.129.1-34.4000110.5E52 Y53 K56 P57P50-E52 PolarHBondContact O-N 3.31Å; P50-E52 VanDerWaalsContact O-N 3.13Å; P50-Y53 VanDerWaalsContact O-CB 3.25Å; P50-Y53 WeakPolarHBondContact O-CB 3.48Å; P50-Y53 PolarHBondContact O-N 2.85Å; P50-K56 HydrophobicContact CB-CB 4.24Å; P50-K56 HydrophobicContact CG-CB 3.58Å; P50-P57 WeakPolarHBondContact CD-O 3.25Å; P50-P57 WeakPolarHBondContact CG-O 3.39Å
51A94.3Very high96.3Very high88 Ų8844.6 Ų44.673%0.72723%0.228SC*.THydrogen-bonded Turntrans-60-25.5176.600000112.4Y53A51-Y53 VanDerWaalsContact C-N 3.31Å
52E95.4Very high96.4Very high87 Ų8744.9 Ų44.941%0.40723%0.228SC..THydrogen-bonded Turntrans-87.78.5177.2-50.294.8135.800113.5P50 F55 K56P50-E52 PolarHBondContact O-N 3.31Å; P50-E52 VanDerWaalsContact O-N 3.13Å; E52-F55 WeakPolarHBondContact O-CA 3.47Å; E52-F55 VanDerWaalsContact O-CB 3.28Å; E52-F55 WeakPolarHBondContact O-CB 3.35Å; E52-F55 PolarHBondContact O-N 2.72Å; E52-K56 HydrophobicContact CB-CB 4.37Å; E52-K56 HydrophobicContact CB-CD 4.06Å; E52-K56 HydrophobicContact CB-CG 4.1Å; E52-K56 HydrophobicContact CG-CD 4.33Å; E52-K56 PolarHBondContact O-N 2.73Å; E52-K56 IonicContact OE1-NZ 2.71Å; E52-K56 PolarHBondContact OE1-NZ 2.95Å; E52-K56 IonicContact OE2-NZ 3.95Å
53Y93.9Very high96.5Very high49 Ų4949.8 Ų49.819%0.19225%0.25CC..THydrogen-bonded Turntrans-59.8134.8172-177.8-93.9000110.2E2 F49 P50 A51 W87E2-Y53 PolarHBondContact OE1-OH 3.38Å; E2-Y53 PolarHBondContact OE2-OH 3.38Å; F49-Y53 HydrophobicContact CB-CG 4.42Å; F49-Y53 HydrophobicContact CD1-CD1 4.11Å; F49-Y53 AromaticContact CD1-CD2 3.67Å; F49-Y53 HydrophobicContact CD1-CD2 3.67Å; F49-Y53 HydrophobicContact CD1-CE1 4.19Å; F49-Y53 AromaticContact CD1-CE2 3.75Å; F49-Y53 HydrophobicContact CD1-CE2 3.75Å; F49-Y53 AromaticContact CD1-CG 3.85Å; F49-Y53 HydrophobicContact CD1-CG 3.85Å; F49-Y53 HydrophobicContact CE1-CD2 4.36Å; F49-Y53 HydrophobicContact CE1-CE1 4.41Å; F49-Y53 AromaticContact CE1-CE2 3.97Å; F49-Y53 HydrophobicContact CE1-CE2 3.97Å; F49-Y53 AromaticContact CE1-CZ 3.99Å; P50-Y53 VanDerWaalsContact O-CB 3.25Å; P50-Y53 WeakPolarHBondContact O-CB 3.48Å; P50-Y53 PolarHBondContact O-N 2.85Å; A51-Y53 VanDerWaalsContact C-N 3.31Å; Y53-W87 HydrophobicContact CD2-CZ2 4.17Å; Y53-W87 AromaticContact CE2-CH2 3.84Å; Y53-W87 HydrophobicContact CE2-CH2 3.84Å; Y53-W87 AromaticContact CE2-CZ2 3.68Å; Y53-W87 HydrophobicContact CE2-CZ2 3.68Å
54P94.6Very high96.5Very high46 Ų4650.2 Ų50.230%0.29925%0.253SS..THydrogen-bonded Turncis-9411.89.637.6-36.5000115.3K56 W87 P89P54-K56 VanDerWaalsContact C-N 3.34Å; P54-W87 PolarHBondContact O-NE1 3.48Å; P54-P89 HydrophobicContact CB-CB 4.19Å; P54-P89 HydrophobicContact CG-CB 4.25Å; P54-P89 VanDerWaalsContact O-CA 3.28Å; P54-P89 WeakPolarHBondContact O-CA 3.4Å; P54-P89 VanDerWaalsContact O-CB 3.31Å; P54-P89 WeakPolarHBondContact O-CB 3.48Å
55F95.4Very high96.5Very high163 Ų16354.5 Ų54.572%0.71527%0.272SS*.THydrogen-bonded Turntrans-73.7-25.4177.4-56.4-73.4000113.4E52 P89E52-F55 WeakPolarHBondContact O-CA 3.47Å; E52-F55 VanDerWaalsContact O-CB 3.28Å; E52-F55 WeakPolarHBondContact O-CB 3.35Å; E52-F55 PolarHBondContact O-N 2.72Å; F55-P89 HydrophobicContact CD1-CG 4.36Å
56K95.6Very high96.5Very high104 Ų10455 Ų5545%0.45228%0.275SS..SBendtrans-113.6144.5169.3-70.5-176.7-176.1168.60110.7P50 E52 P54P50-K56 HydrophobicContact CB-CB 4.24Å; P50-K56 HydrophobicContact CG-CB 3.58Å; E52-K56 HydrophobicContact CB-CB 4.37Å; E52-K56 HydrophobicContact CB-CD 4.06Å; E52-K56 HydrophobicContact CB-CG 4.1Å; E52-K56 HydrophobicContact CG-CD 4.33Å; E52-K56 PolarHBondContact O-N 2.73Å; E52-K56 IonicContact OE1-NZ 2.71Å; E52-K56 PolarHBondContact OE1-NZ 2.95Å; E52-K56 IonicContact OE2-NZ 3.95Å; P54-K56 VanDerWaalsContact C-N 3.34Å
57P96.8Very high96.5Very high28 Ų2855.1 Ų55.118%0.18227%0.274CS..  trans-68.2152.4-179.726.2-33.1000112.2P50 I82 W87P50-P57 WeakPolarHBondContact CD-O 3.25Å; P50-P57 WeakPolarHBondContact CG-O 3.39Å; P57-I82 HydrophobicContact CB-CB 4.01Å; P57-I82 HydrophobicContact CB-CG2 4.48Å; P57-I82 VanDerWaalsContact CB-O 3.28Å; P57-I82 WeakPolarHBondContact CB-O 3.2Å; P57-I82 WeakPolarHBondContact CG-O 3.41Å; P57-W87 HydrophobicContact CB-CB 4.02Å; P57-W87 HydrophobicContact CB-CD2 3.55Å; P57-W87 HydrophobicContact CB-CE3 3.75Å; P57-W87 HydrophobicContact CB-CG 3.66Å; P57-W87 HydrophobicContact CB-CZ3 4.47Å; P57-W87 HydrophobicContact CG-CB 4.16Å; P57-W87 HydrophobicContact CG-CD2 4.49Å; P57-W87 HydrophobicContact CG-CG 4.1Å
58P96.7Very high96.6Very high2 Ų255.1 Ų55.11%0.01327%0.274CS..  trans-69.3158.1168.131.4-33.7000111.1I47 N48 F49 I82I47-P58 HydrophobicContact CG2-CB 3.86Å; N48-P58 WeakPolarHBondContact O-CA 3.4Å; F49-P58 HydrophobicContact CD1-CB 3.79Å; F49-P58 HydrophobicContact CD1-CG 4.48Å; F49-P58 HydrophobicContact CE1-CB 3.94Å; F49-P58 HydrophobicContact CE1-CG 4.32Å; F49-P58 HydrophobicContact CG-CB 4.4Å; P58-I82 HydrophobicContact CG-CG2 4Å
59K96.3Very high96.7Very high157 Ų15752.8 Ų52.868%0.68326%0.262SS*.EExtended strand (participates in β ladder)trans-108.1136.3171.1-68.9-177.5179.2179.10110I47 N48I47-K59 WeakPolarHBondContact CA-O 3.41Å; N48-K59 PolarHBondContact N-O 2.96Å; N48-K59 PolarHBondContact O-N 3.17Å
60I97.4Very high96.7Very high9 Ų952.3 Ų52.35%0.04626%0.26CS..EExtended strand (participates in β ladder)trans-111.5138.9177-54.8179.2000109.7I45 E46 I47 V77 L79 I82 V96 L100I45-I60 HydrophobicContact CB-CG2 4.19Å; I45-I60 HydrophobicContact CD1-CG2 4.24Å; E46-I60 CarbonylContact O-C 3.58Å; E46-I60 WeakPolarHBondContact O-CA 3.47Å; I47-I60 HydrophobicContact CG1-CG1 4.31Å; I47-I60 HydrophobicContact CG2-CG1 4.36Å; I60-V77 HydrophobicContact CB-CG1 4.1Å; I60-V77 HydrophobicContact CG2-CG1 4.33Å; I60-L79 HydrophobicContact CD1-CD1 4.05Å; I60-I82 HydrophobicContact CD1-CD1 4.24Å; I60-I82 HydrophobicContact CG1-CD1 4.17Å; I60-V96 HydrophobicContact CD1-CG1 3.6Å; I60-L100 HydrophobicContact CD1-CD2 3.99Å; I60-L100 HydrophobicContact CG2-CD2 3.84Å
61T97.8Very high96.9Very high35 Ų3550.7 Ų50.722%0.21525%0.25CC..EExtended strand (participates in β ladder)trans-139130.1173.9-55.90000110.4I45 E46 K63 G75I45-T61 CarbonylContact C-O 3.5Å; I45-T61 WeakPolarHBondContact CA-O 3.27Å; E46-T61 PolarHBondContact N-O 3.17Å; E46-T61 PolarHBondContact O-N 2.82Å; T61-K63 PolarHBondContact O-N 3.28Å; T61-G75 CarbonylContact C-O 3.13Å; T61-G75 WeakPolarHBondContact CA-O 3.36Å
62F98.3Very high97Very high7 Ų748.2 Ų48.23%0.03122%0.224CC..EExtended strand (participates in β ladder)trans-72.6124170.7-76.8-105.8000109.8I31 F43 I45 I66 I71 G75 V77 L100 V104I31-F62 HydrophobicContact CD1-CE1 4.1Å; I31-F62 HydrophobicContact CD1-CZ 3.94Å; F43-F62 HydrophobicContact CB-CD1 4.02Å; F43-F62 HydrophobicContact CB-CE1 3.94Å; I45-F62 HydrophobicContact CG2-CD1 3.8Å; I45-F62 HydrophobicContact CG2-CD2 4.14Å; I45-F62 HydrophobicContact CG2-CE1 3.76Å; I45-F62 HydrophobicContact CG2-CE2 4.09Å; I45-F62 HydrophobicContact CG2-CG 3.98Å; I45-F62 HydrophobicContact CG2-CZ 3.9Å; F62-I66 HydrophobicContact CD1-CG2 4.21Å; F62-I66 HydrophobicContact CE1-CD1 4.39Å; F62-I71 HydrophobicContact CB-CG2 4.44Å; F62-I71 HydrophobicContact CD1-CD1 4.33Å; F62-I71 HydrophobicContact CD2-CD1 3.95Å; F62-I71 HydrophobicContact CD2-CG1 4.4Å; F62-I71 HydrophobicContact CD2-CG2 3.9Å; F62-I71 HydrophobicContact CE1-CD1 3.88Å; F62-I71 HydrophobicContact CE2-CD1 3.46Å; F62-I71 VanDerWaalsContact CE2-CD1 3.46Å; F62-I71 HydrophobicContact CE2-CG1 4.1Å; F62-I71 HydrophobicContact CE2-CG2 4.44Å; F62-I71 HydrophobicContact CG-CD1 4.37Å; F62-I71 HydrophobicContact CG-CG2 4.2Å; F62-I71 HydrophobicContact CZ-CD1 3.43Å; F62-I71 VanDerWaalsContact CZ-CD1 3.43Å; F62-G75 PolarHBondContact N-O 3.5Å; F62-V77 HydrophobicContact CE2-CB 4.43Å; F62-V77 HydrophobicContact CE2-CG1 4.38Å; F62-L100 HydrophobicContact CE2-CD1 3.78Å; F62-L100 HydrophobicContact CE2-CD2 4.35Å; F62-L100 HydrophobicContact CZ-CD1 3.9Å; F62-L100 HydrophobicContact CZ-CD2 4.32Å; F62-L100 HydrophobicContact CZ-CG 4.34Å; F62-V104 HydrophobicContact CE1-CG2 4.4Å; F62-V104 HydrophobicContact CZ-CG2 3.9Å
63K97.9Very high96.9Very high103 Ų10351.4 Ų51.445%0.44824%0.239SC..SBendtrans-88.3-31171.6-59.1-63.1179.1170.90111R44 E46 T61R44-K63 HydrophobicContact CB-CB 4.3Å; R44-K63 HydrophobicContact CG-CB 4.16Å; R44-K63 HydrophobicContact CG-CG 4.48Å; R44-K63 PolarHBondContact O-N 3.14Å; E46-K63 HydrophobicContact CB-CD 4.42Å; E46-K63 HydrophobicContact CB-CG 4.21Å; E46-K63 VanDerWaalsContact OE1-CE 3.23Å; E46-K63 WeakPolarHBondContact OE1-CE 3.27Å; E46-K63 IonicContact OE1-NZ 3.57Å; E46-K63 PolarHBondContact OE1-NZ 2.78Å; E46-K63 WeakPolarHBondContact OE2-CE 3.37Å; E46-K63 IonicContact OE2-NZ 3.8Å; E46-K63 PolarHBondContact OE2-NZ 3.19Å; E46-K63 VanDerWaalsContact OE2-NZ 3.12Å; T61-K63 PolarHBondContact O-N 3.28Å
64T97.8Very high97Very high10 Ų1057 Ų576%0.06126%0.264CS..SBendtrans-85.7130.8171.3-49.20000109.8F43 R44 Y139 E141F43-T64 HydrophobicContact CD1-CG2 3.99Å; R44-T64 WeakPolarHBondContact CB-OG1 3.32Å; R44-T64 PolarHBondContact N-OG1 3.48Å; R44-T64 PolarHBondContact O-N 2.81Å; T64-Y139 WeakPolarHBondContact CG2-O 3.49Å; T64-E141 HydrophobicContact CG2-CG 4.31Å; T64-E141 PolarHBondContact OG1-OE1 2.87Å
65K97.5Very high97.1Very high132 Ų13255.1 Ų55.157%0.57425%0.253SS*.  trans-62140175-62.7-175.5178-174.50110.1F135K65-F135 HydrophobicContact CB-CE1 3.74Å; K65-F135 HydrophobicContact CB-CZ 3.97Å
66I98.2Very high97.2Very high10 Ų1052.6 Ų52.65%0.05124%0.243CC..  trans-137.1144.4177.9-169.6171.2000110.5Y38 F43 F62 H68 I71 V104Y38-I66 HydrophobicContact CD1-CD1 4.16Å; Y38-I66 HydrophobicContact CD1-CG1 4.21Å; Y38-I66 HydrophobicContact CE1-CD1 4.14Å; Y38-I66 HydrophobicContact CE1-CG1 3.95Å; F43-I66 HydrophobicContact CD1-CB 3.8Å; F43-I66 HydrophobicContact CD1-CD1 3.84Å; F43-I66 HydrophobicContact CD1-CG1 3.91Å; F43-I66 HydrophobicContact CD2-CD1 4.21Å; F43-I66 HydrophobicContact CE1-CB 3.69Å; F43-I66 HydrophobicContact CE1-CD1 3.72Å; F43-I66 HydrophobicContact CE1-CG1 3.48Å; F43-I66 VanDerWaalsContact CE1-CG1 3.48Å; F43-I66 HydrophobicContact CE2-CD1 4.12Å; F43-I66 HydrophobicContact CG-CD1 4.07Å; F43-I66 HydrophobicContact CZ-CD1 3.86Å; F43-I66 HydrophobicContact CZ-CG1 3.88Å; F62-I66 HydrophobicContact CD1-CG2 4.21Å; F62-I66 HydrophobicContact CE1-CD1 4.39Å; I66-H68 HydrophobicContact CD1-CB 4.24Å; I66-H68 HydrophobicContact CG1-CB 4.07Å; I66-H68 HydrophobicContact CG2-CB 4.21Å; I66-H68 PolarHBondContact O-N 3.23Å; I66-I71 HydrophobicContact CD1-CD1 4.14Å; I66-I71 HydrophobicContact CG2-CB 3.88Å; I66-I71 HydrophobicContact CG2-CD1 3.6Å; I66-I71 HydrophobicContact CG2-CG1 4.34Å; I66-I71 HydrophobicContact CG2-CG2 3.7Å; I66-V104 HydrophobicContact CD1-CG1 4.33Å
67Y98.1Very high97.2Very high30 Ų3048.5 Ų48.512%0.11823%0.227CC..  trans-94.386.7174.4-167.8-89.8000108.9Y38 L117 E120 F128 N131 A132 F135Y38-Y67 WeakPolarHBondContact CE1-O 3.35Å; Y38-Y67 PolarHBondContact OH-O 3.05Å; Y67-L117 HydrophobicContact CD1-CD1 4.09Å; Y67-L117 HydrophobicContact CD1-CD2 4.36Å; Y67-L117 HydrophobicContact CD2-CD1 4.17Å; Y67-L117 HydrophobicContact CD2-CD2 4.26Å; Y67-L117 HydrophobicContact CE1-CD1 4.2Å; Y67-L117 HydrophobicContact CE1-CD2 3.66Å; Y67-L117 HydrophobicContact CE1-CG 4.47Å; Y67-L117 HydrophobicContact CE2-CD1 4.26Å; Y67-L117 HydrophobicContact CE2-CD2 3.52Å; Y67-L117 HydrophobicContact CG-CD1 4.1Å; Y67-L117 VanDerWaalsContact OH-CD2 3.25Å; Y67-L117 WeakPolarHBondContact OH-CD2 3.35Å; Y67-E120 PolarHBondContact OH-OE1 3.01Å; Y67-F128 HydrophobicContact CD1-CD2 4.28Å; Y67-F128 AromaticContact CD1-CE2 3.85Å; Y67-F128 HydrophobicContact CD1-CE2 3.85Å; Y67-F128 HydrophobicContact CD1-CZ 4.24Å; Y67-F128 AromaticContact CE1-CD2 3.75Å; Y67-F128 HydrophobicContact CE1-CD2 3.75Å; Y67-F128 AromaticContact CE1-CE2 3.74Å; Y67-F128 HydrophobicContact CE1-CE2 3.74Å; Y67-N131 HydrophobicContact CE1-CB 3.92Å; Y67-A132 HydrophobicContact CD1-CB 3.84Å; Y67-A132 HydrophobicContact CG-CB 4.49Å; Y67-F135 HydrophobicContact CD2-CD2 4.13Å; Y67-F135 HydrophobicContact CD2-CG 4.35Å; Y67-F135 HydrophobicContact CG-CB 4.45Å; Y67-F135 HydrophobicContact CG-CG 4.47Å
68H98.2Very high96.9Very high0 Ų051.4 Ų51.40%025%0.247CC..  trans-143.2136.2-172.1-165.8-81.6000110.8Y38 I66 N70 I71 L103 P107Y38-H68 AromaticContact CE2-CD2 3.67Å; Y38-H68 AromaticContact CZ-CD2 3.58Å; Y38-H68 PolarHBondContact OH-CD2 2.9Å; Y38-H68 VanDerWaalsContact OH-CD2 3.23Å; I66-H68 HydrophobicContact CD1-CB 4.24Å; I66-H68 HydrophobicContact CG1-CB 4.07Å; I66-H68 HydrophobicContact CG2-CB 4.21Å; I66-H68 PolarHBondContact O-N 3.23Å; H68-N70 VanDerWaalsContact C-N 3.31Å; H68-N70 PolarHBondContact CE1-OD1 3.05Å; H68-N70 VanDerWaalsContact CE1-OD1 3.23Å; H68-N70 PolarHBondContact ND1-N 2.91Å; H68-N70 VanDerWaalsContact ND1-N 3.12Å; H68-N70 PolarHBondContact O-N 2.8Å; H68-I71 HydrophobicContact CB-CB 4.18Å; H68-I71 HydrophobicContact CB-CD1 3.99Å; H68-I71 HydrophobicContact CB-CG1 4.19Å; H68-I71 PolarHBondContact O-N 2.83Å; H68-L103 PolarHBondContact CE1-O 2.86Å; H68-L103 PolarHBondContact NE2-O 3.26Å; H68-P107 WeakPolarHBondContact NE2-CG 3.4Å
69P97.8Very high96.7Very high0 Ų051.7 Ų51.70%025%0.248CC..THydrogen-bonded Turntrans-67.8-28.9-176.227-35.1000113.5P107 P112 L113 R114 L117 A118P69-P107 HydrophobicContact CG-CB 3.48Å; P69-P107 VanDerWaalsContact CG-CB 3.48Å; P69-P107 HydrophobicContact CG-CG 4.47Å; P69-P112 HydrophobicContact CB-CB 4.34Å; P69-P112 WeakPolarHBondContact O-CA 3.46Å; P69-L113 PolarHBondContact O-N 3.22Å; P69-R114 PolarHBondContact O-N 2.86Å; P69-L117 HydrophobicContact CB-CB 4.11Å; P69-A118 HydrophobicContact CB-CB 3.95Å
70N97.8Very high96.5Very high5 Ų547.6 Ų47.63%0.02724%0.238CC..THydrogen-bonded Turntrans-92.46.8179.2-4998.3000114.6H68 L103 Q108 H111 L113H68-N70 VanDerWaalsContact C-N 3.31Å; H68-N70 PolarHBondContact CE1-OD1 3.05Å; H68-N70 VanDerWaalsContact CE1-OD1 3.23Å; H68-N70 PolarHBondContact ND1-N 2.91Å; H68-N70 VanDerWaalsContact ND1-N 3.12Å; H68-N70 PolarHBondContact O-N 2.8Å; N70-L103 HydrophobicContact CB-CD1 4.1Å; N70-L103 HydrophobicContact CB-CD2 3.95Å; N70-L103 HydrophobicContact CB-CG 4.17Å; N70-Q108 PolarHBondContact ND2-O 3.34Å; N70-Q108 PolarHBondContact OD1-N 3Å; N70-H111 PolarHBondContact ND2-O 3.37Å; N70-L113 WeakPolarHBondContact O-CD1 3.07Å
71I98.1Very high96.4Very high0 Ų049 Ų490%025%0.247CC..BIsolated β-bridgetrans-127.7126.7178.8-54.7168000108.3F62 I66 H68 Q76 V77 V104 R114F62-I71 HydrophobicContact CB-CG2 4.44Å; F62-I71 HydrophobicContact CD1-CD1 4.33Å; F62-I71 HydrophobicContact CD2-CD1 3.95Å; F62-I71 HydrophobicContact CD2-CG1 4.4Å; F62-I71 HydrophobicContact CD2-CG2 3.9Å; F62-I71 HydrophobicContact CE1-CD1 3.88Å; F62-I71 HydrophobicContact CE2-CD1 3.46Å; F62-I71 VanDerWaalsContact CE2-CD1 3.46Å; F62-I71 HydrophobicContact CE2-CG1 4.1Å; F62-I71 HydrophobicContact CE2-CG2 4.44Å; F62-I71 HydrophobicContact CG-CD1 4.37Å; F62-I71 HydrophobicContact CG-CG2 4.2Å; F62-I71 HydrophobicContact CZ-CD1 3.43Å; F62-I71 VanDerWaalsContact CZ-CD1 3.43Å; I66-I71 HydrophobicContact CD1-CD1 4.14Å; I66-I71 HydrophobicContact CG2-CB 3.88Å; I66-I71 HydrophobicContact CG2-CD1 3.6Å; I66-I71 HydrophobicContact CG2-CG1 4.34Å; I66-I71 HydrophobicContact CG2-CG2 3.7Å; H68-I71 HydrophobicContact CB-CB 4.18Å; H68-I71 HydrophobicContact CB-CD1 3.99Å; H68-I71 HydrophobicContact CB-CG1 4.19Å; H68-I71 PolarHBondContact O-N 2.83Å; I71-Q76 WeakPolarHBondContact CA-O 3.39Å; I71-V77 HydrophobicContact CG1-CB 4.31Å; I71-V77 HydrophobicContact CG1-CG2 4.2Å; I71-V104 HydrophobicContact CD1-CG2 4.36Å; I71-R114 WeakPolarHBondContact O-CD 3.23Å
72D96.8Very high96.2Very high36 Ų3648.3 Ų48.319%0.19324%0.242CC..  trans-79174.3-179.785.1-3.5000112.5K74 G75 Q76 L113D72-K74 PolarHBondContact O-N 2.77Å; D72-K74 VanDerWaalsContact OD1-C 3.26Å; D72-K74 VanDerWaalsContact OD1-CA 3.29Å; D72-K74 WeakPolarHBondContact OD1-CA 3.43Å; D72-K74 WeakPolarHBondContact OD1-CB 3.23Å; D72-K74 PolarHBondContact OD1-N 3.09Å; D72-G75 PolarHBondContact O-N 2.87Å; D72-G75 PolarHBondContact OD1-N 2.8Å; D72-Q76 PolarHBondContact N-O 3.12Å; D72-Q76 WeakPolarHBondContact OD1-CB 3.24Å; D72-Q76 PolarHBondContact OD1-N 3.13Å; D72-Q76 PolarHBondContact OD2-OE1 2.83Å; D72-L113 HydrophobicContact CB-CB 4.32Å; D72-L113 HydrophobicContact CB-CD1 4.36Å
73E94.6Very high96Very high153 Ų15349.1 Ų49.172%0.71525%0.248SC*.THydrogen-bonded Turntrans-68.5-16.7-179.5-60.2-165.9151.200114.2G75 R114E73-G75 VanDerWaalsContact C-N 3.31Å; E73-R114 IonicContact OE1-CZ 2.76Å; E73-R114 IonicContact OE1-NH1 2.81Å; E73-R114 IonicContact OE1-NH2 3.7Å
74K95.6Very high95.6Very high168 Ų16848.3 Ų48.373%0.7326%0.261SS*.THydrogen-bonded Turntrans-89.6-0.9174-62.4178-178.2174.90111.8D72 Q76D72-K74 PolarHBondContact O-N 2.77Å; D72-K74 VanDerWaalsContact OD1-C 3.26Å; D72-K74 VanDerWaalsContact OD1-CA 3.29Å; D72-K74 WeakPolarHBondContact OD1-CA 3.43Å; D72-K74 WeakPolarHBondContact OD1-CB 3.23Å; D72-K74 PolarHBondContact OD1-N 3.09Å; K74-Q76 HydrophobicContact CB-CG 4.32Å
75G96.6Very high95.4Very high6 Ų655 Ų556%0.06229%0.292CS..  trans80.612.7-178.700000114.4T61 F62 D72 E73T61-G75 CarbonylContact C-O 3.13Å; T61-G75 WeakPolarHBondContact CA-O 3.36Å; F62-G75 PolarHBondContact N-O 3.5Å; D72-G75 PolarHBondContact O-N 2.87Å; D72-G75 PolarHBondContact OD1-N 2.8Å; E73-G75 VanDerWaalsContact C-N 3.31Å
76Q96.7Very high95.2Very high109 Ų10952.8 Ų52.851%0.50929%0.286SS..BIsolated β-bridgetrans-72.5143.8174.1-53.1-165.1-57.100110.2I71 D72 K74 L113I71-Q76 WeakPolarHBondContact CA-O 3.39Å; D72-Q76 PolarHBondContact N-O 3.12Å; D72-Q76 WeakPolarHBondContact OD1-CB 3.24Å; D72-Q76 PolarHBondContact OD1-N 3.13Å; D72-Q76 PolarHBondContact OD2-OE1 2.83Å; K74-Q76 HydrophobicContact CB-CG 4.32Å; Q76-L113 VanDerWaalsContact O-CD1 3.31Å; Q76-L113 WeakPolarHBondContact O-CD1 3.37Å
77V95.8Very high95.1Very high18 Ų1853.5 Ų53.511%0.10929%0.288CS..BIsolated β-bridgetrans-134136.517961.30000109.4I60 F62 I71 L79 L100 L103I60-V77 HydrophobicContact CB-CG1 4.1Å; I60-V77 HydrophobicContact CG2-CG1 4.33Å; F62-V77 HydrophobicContact CE2-CB 4.43Å; F62-V77 HydrophobicContact CE2-CG1 4.38Å; I71-V77 HydrophobicContact CG1-CB 4.31Å; I71-V77 HydrophobicContact CG1-CG2 4.2Å; V77-L79 HydrophobicContact CG1-CD1 4.39Å; V77-L79 HydrophobicContact CG2-CG 4.11Å; V77-L100 HydrophobicContact CG1-CD1 4.24Å; V77-L100 HydrophobicContact CG2-CD1 4.09Å; V77-L103 HydrophobicContact CG2-CD2 3.67Å
78C90.8Very high95Very high90 Ų9058.9 Ų58.961%0.60831%0.312SS*.  trans-95.2108.5170.2-73.90000108.7
79L93.5Very high94.8Very high7 Ų762.1 Ų62.14%0.03733%0.333CS..  trans-112.8121.1175.8-88.2169.4000109.5I60 V77 V81 I82 S83 L100 L103I60-L79 HydrophobicContact CD1-CD1 4.05Å; V77-L79 HydrophobicContact CG1-CD1 4.39Å; V77-L79 HydrophobicContact CG2-CG 4.11Å; L79-V81 HydrophobicContact CB-CG1 4.39Å; L79-V81 PolarHBondContact O-N 2.84Å; L79-V81 VanDerWaalsContact O-N 3.17Å; L79-I82 HydrophobicContact CB-CD1 3.94Å; L79-I82 HydrophobicContact CB-CG1 3.58Å; L79-I82 HydrophobicContact CD1-CD1 4.27Å; L79-I82 WeakPolarHBondContact O-CG1 3.4Å; L79-I82 PolarHBondContact O-N 3.23Å; L79-I82 VanDerWaalsContact O-N 3.09Å; L79-S83 PolarHBondContact O-N 2.77Å; L79-L100 HydrophobicContact CD1-CB 3.76Å; L79-L100 HydrophobicContact CD1-CD1 3.73Å; L79-L100 HydrophobicContact CD1-CG 4.24Å; L79-L100 HydrophobicContact CG-CD1 4.42Å; L79-L103 HydrophobicContact CD2-CB 4.29Å; L79-L103 HydrophobicContact CD2-CD2 3.86Å; L79-L103 HydrophobicContact CG-CD2 4.34Å
80P91.8Very high94.7Very high72 Ų7266.5 Ų66.547%0.46837%0.369SS..G310 helixtrans-55.7-35.4-179.4-28.235.2000113.4I82 S83 N86P80-I82 PolarHBondContact O-N 2.65Å; P80-S83 PolarHBondContact O-N 2.87Å; P80-S83 PolarHBondContact O-OG 3.33Å; P80-S83 VanDerWaalsContact O-OG 3.1Å; P80-N86 VanDerWaalsContact O-CB 3.24Å; P80-N86 WeakPolarHBondContact O-CB 3.35Å
81V94.1Very high94.5Very high38 Ų3867.1 Ų67.123%0.2337%0.373CS..G310 helixtrans-65.1-22.2-178.268.40000113.7L79 T91 V96L79-V81 HydrophobicContact CB-CG1 4.39Å; L79-V81 PolarHBondContact O-N 2.84Å; L79-V81 VanDerWaalsContact O-N 3.17Å; V81-T91 HydrophobicContact CG2-CG2 3.75Å; V81-V96 HydrophobicContact CG1-CG1 4.44Å; V81-V96 HydrophobicContact CG1-CG2 4.27Å; V81-V96 HydrophobicContact CG2-CG2 4.46Å
82I94.2Very high94.3Very high21 Ų2171.1 Ų71.111%0.10839%0.391CS..G310 helixtrans-114.211177.357.7170.6000112.6P57 P58 I60 L79 P80 W87 V96P57-I82 HydrophobicContact CB-CB 4.01Å; P57-I82 HydrophobicContact CB-CG2 4.48Å; P57-I82 VanDerWaalsContact CB-O 3.28Å; P57-I82 WeakPolarHBondContact CB-O 3.2Å; P57-I82 WeakPolarHBondContact CG-O 3.41Å; P58-I82 HydrophobicContact CG-CG2 4Å; I60-I82 HydrophobicContact CD1-CD1 4.24Å; I60-I82 HydrophobicContact CG1-CD1 4.17Å; L79-I82 HydrophobicContact CB-CD1 3.94Å; L79-I82 HydrophobicContact CB-CG1 3.58Å; L79-I82 HydrophobicContact CD1-CD1 4.27Å; L79-I82 WeakPolarHBondContact O-CG1 3.4Å; L79-I82 PolarHBondContact O-N 3.23Å; L79-I82 VanDerWaalsContact O-N 3.09Å; P80-I82 PolarHBondContact O-N 2.65Å; I82-W87 HydrophobicContact CG2-CE3 4.19Å; I82-W87 HydrophobicContact CG2-CZ3 4.04Å; I82-V96 HydrophobicContact CG2-CB 4.33Å; I82-V96 HydrophobicContact CG2-CG1 3.61Å; I82-V96 HydrophobicContact CG2-CG2 3.69Å
83S93.4Very high94.1Very high23 Ų2369.5 Ų69.516%0.16138%0.382CS..SBendtrans-71.4146.5172.777.30000110.1L79 P80 E85 N86 W87L79-S83 PolarHBondContact O-N 2.77Å; P80-S83 PolarHBondContact O-N 2.87Å; P80-S83 PolarHBondContact O-OG 3.33Å; P80-S83 VanDerWaalsContact O-OG 3.1Å; S83-E85 WeakPolarHBondContact CB-OE1 3.29Å; S83-E85 PolarHBondContact O-N 2.76Å; S83-E85 PolarHBondContact OG-OE1 2.67Å; S83-N86 PolarHBondContact O-N 2.82Å; S83-N86 VanDerWaalsContact O-N 3.08Å; S83-N86 WeakPolarHBondContact OG-CB 3.41Å; S83-N86 PolarHBondContact OG-ND2 3.49Å; S83-W87 WeakPolarHBondContact O-CB 3.5Å; S83-W87 PolarHBondContact O-N 3.37Å
84A91.2Very high94Very high87 Ų8764.4 Ų64.472%0.71936%0.36SS*.THydrogen-bonded Turntrans-60.5-32.7-173.900000112.2
85E92.2Very high93.9Very high151 Ų15160.9 Ų60.971%0.70635%0.345SS*.THydrogen-bonded Turntrans-74.3-25.5177.467.6-80.9170.300114.6S83S83-E85 WeakPolarHBondContact CB-OE1 3.29Å; S83-E85 PolarHBondContact O-N 2.76Å; S83-E85 PolarHBondContact OG-OE1 2.67Å
86N93.9Very high93.8Very high85 Ų8560.6 Ų60.646%0.45534%0.343SS..THydrogen-bonded Turntrans-109.5-12.1-174.3-66.8-41.2000113.7P80 S83 K88P80-N86 VanDerWaalsContact O-CB 3.24Å; P80-N86 WeakPolarHBondContact O-CB 3.35Å; S83-N86 PolarHBondContact O-N 2.82Å; S83-N86 VanDerWaalsContact O-N 3.08Å; S83-N86 WeakPolarHBondContact OG-CB 3.41Å; S83-N86 PolarHBondContact OG-ND2 3.49Å; N86-K88 PolarHBondContact O-N 2.8Å
87W96.3Very high93.7Very high25 Ų2555.4 Ų55.410%0.09532%0.319CS..  trans-60.8132.5-177.6177.6-109.1000111.5Y53 P54 P57 I82 S83 T91 V96Y53-W87 HydrophobicContact CD2-CZ2 4.17Å; Y53-W87 AromaticContact CE2-CH2 3.84Å; Y53-W87 HydrophobicContact CE2-CH2 3.84Å; Y53-W87 AromaticContact CE2-CZ2 3.68Å; Y53-W87 HydrophobicContact CE2-CZ2 3.68Å; P54-W87 PolarHBondContact O-NE1 3.48Å; P57-W87 HydrophobicContact CB-CB 4.02Å; P57-W87 HydrophobicContact CB-CD2 3.55Å; P57-W87 HydrophobicContact CB-CE3 3.75Å; P57-W87 HydrophobicContact CB-CG 3.66Å; P57-W87 HydrophobicContact CB-CZ3 4.47Å; P57-W87 HydrophobicContact CG-CB 4.16Å; P57-W87 HydrophobicContact CG-CD2 4.49Å; P57-W87 HydrophobicContact CG-CG 4.1Å; I82-W87 HydrophobicContact CG2-CE3 4.19Å; I82-W87 HydrophobicContact CG2-CZ3 4.04Å; S83-W87 WeakPolarHBondContact O-CB 3.5Å; S83-W87 PolarHBondContact O-N 3.37Å; W87-T91 HydrophobicContact CE3-CG2 4.41Å; W87-T91 HydrophobicContact CH2-CG2 4.2Å; W87-T91 WeakPolarHBondContact CH2-O 3.4Å; W87-T91 HydrophobicContact CZ3-CG2 3.68Å; W87-V96 HydrophobicContact CZ3-CG2 4.13Å
88K95.6Very high93.6Very high142 Ų14259.7 Ų59.762%0.61734%0.337SS*.  trans-121.7131173.8-62.2179-175.1176.90107.7N86 A90 T91N86-K88 PolarHBondContact O-N 2.8Å; K88-A90 PolarHBondContact O-N 3.35Å; K88-T91 VanDerWaalsContact O-CB 3.22Å; K88-T91 WeakPolarHBondContact O-CB 3.37Å; K88-T91 PolarHBondContact O-N 2.85Å; K88-T91 PolarHBondContact O-OG1 2.87Å
89P94.6Very high93.8Very high69 Ų6957.3 Ų57.345%0.44832%0.322SS..THydrogen-bonded Turntrans-60.2-14.5177.6-26.635.3000115.2P54 F55P54-P89 HydrophobicContact CB-CB 4.19Å; P54-P89 HydrophobicContact CG-CB 4.25Å; P54-P89 VanDerWaalsContact O-CA 3.28Å; P54-P89 WeakPolarHBondContact O-CA 3.4Å; P54-P89 VanDerWaalsContact O-CB 3.31Å; P54-P89 WeakPolarHBondContact O-CB 3.48Å; F55-P89 HydrophobicContact CD1-CG 4.36Å
90A94.8Very high93.9Very high91 Ų9157 Ų5775%0.75232%0.32SS*.THydrogen-bonded Turntrans-84-10.417400000113.6K88 K92K88-A90 PolarHBondContact O-N 3.35Å; A90-K92 PolarHBondContact O-N 3.01Å
91T94.3Very high94Very high18 Ų1854.2 Ų54.211%0.1130%0.301CS..  trans-69.4126.5176.3-61.10000109.4V81 W87 K88 Q95 V96V81-T91 HydrophobicContact CG2-CG2 3.75Å; W87-T91 HydrophobicContact CE3-CG2 4.41Å; W87-T91 HydrophobicContact CH2-CG2 4.2Å; W87-T91 WeakPolarHBondContact CH2-O 3.4Å; W87-T91 HydrophobicContact CZ3-CG2 3.68Å; K88-T91 VanDerWaalsContact O-CB 3.22Å; K88-T91 WeakPolarHBondContact O-CB 3.37Å; K88-T91 PolarHBondContact O-N 2.85Å; K88-T91 PolarHBondContact O-OG1 2.87Å; T91-Q95 HydrophobicContact CG2-CB 4.49Å; T91-V96 HydrophobicContact CG2-CG2 3.91Å
92K93.4Very high94Very high85 Ų8555 Ų5537%0.3731%0.312SS..  trans-91.2156.7179.9-69.6-171.9172.3-1630112.1E5 A90 D94 Q95 V96E5-K92 IonicContact OE2-NZ 2.96Å; E5-K92 PolarHBondContact OE2-NZ 2.96Å; A90-K92 PolarHBondContact O-N 3.01Å; K92-D94 VanDerWaalsContact C-N 3.29Å; K92-D94 WeakPolarHBondContact CB-OD1 3.46Å; K92-D94 PolarHBondContact O-N 3.43Å; K92-Q95 HydrophobicContact CB-CG 4.46Å; K92-Q95 VanDerWaalsContact N-OE1 3.09Å; K92-Q95 WeakPolarHBondContact O-CB 3.35Å; K92-Q95 PolarHBondContact O-N 2.91Å; K92-V96 PolarHBondContact O-N 3.47Å
93T92.9Very high94Very high1 Ų154.6 Ų54.61%0.00631%0.31CS..Hα-helixtrans-62.3-34.8-179.5-53.50000112.6E2 I6 W27 I47 F49 Q95 V96 I97E2-T93 WeakPolarHBondContact OE2-CB 3.21Å; E2-T93 PolarHBondContact OE2-N 3.31Å; E2-T93 PolarHBondContact OE2-OG1 3.26Å; I6-T93 HydrophobicContact CD1-CG2 4.23Å; W27-T93 HydrophobicContact CE3-CG2 4.26Å; W27-T93 HydrophobicContact CZ3-CG2 3.82Å; I47-T93 HydrophobicContact CD1-CG2 4.25Å; F49-T93 HydrophobicContact CE1-CG2 4.32Å; F49-T93 WeakPolarHBondContact CE1-OG1 3.43Å; F49-T93 HydrophobicContact CZ-CG2 3.82Å; T93-Q95 VanDerWaalsContact C-N 3.35Å; T93-Q95 PolarHBondContact O-N 3.32Å; T93-V96 WeakPolarHBondContact O-CB 3.32Å; T93-V96 PolarHBondContact O-N 2.86Å; T93-I97 HydrophobicContact CG2-CD1 3.88Å; T93-I97 HydrophobicContact CG2-CG1 4.34Å; T93-I97 VanDerWaalsContact O-CG1 3.31Å; T93-I97 WeakPolarHBondContact O-CG1 3.49Å; T93-I97 PolarHBondContact O-N 3.23Å
94D92.2Very high94.1Very high47 Ų4753.6 Ų53.625%0.25130%0.303SS..Hα-helixtrans-61.9-41.1176.665.7-29.6000112.1I6 M11 K92 V96 I97 Q98I6-D94 HydrophobicContact CD1-CB 4.37Å; I6-D94 HydrophobicContact CG1-CB 4.05Å; M11-D94 HydrophobicContact SD-CB 4.47Å; K92-D94 VanDerWaalsContact C-N 3.29Å; K92-D94 WeakPolarHBondContact CB-OD1 3.46Å; K92-D94 PolarHBondContact O-N 3.43Å; D94-V96 VanDerWaalsContact C-N 3.33Å; D94-V96 PolarHBondContact O-N 3.39Å; D94-I97 PolarHBondContact O-N 3.04Å; D94-Q98 WeakPolarHBondContact O-CB 3.31Å; D94-Q98 VanDerWaalsContact O-CG 3.26Å; D94-Q98 WeakPolarHBondContact O-CG 3.34Å; D94-Q98 PolarHBondContact O-N 3.2Å
95Q93.6Very high94.1Very high93 Ų9351.3 Ų51.344%0.43528%0.279SS..Hα-helixtrans-62.6-41.1174.5-62.1177-38.900111.3T91 K92 T93 Q98 S99T91-Q95 HydrophobicContact CG2-CB 4.49Å; K92-Q95 HydrophobicContact CB-CG 4.46Å; K92-Q95 VanDerWaalsContact N-OE1 3.09Å; K92-Q95 WeakPolarHBondContact O-CB 3.35Å; K92-Q95 PolarHBondContact O-N 2.91Å; T93-Q95 VanDerWaalsContact C-N 3.35Å; T93-Q95 PolarHBondContact O-N 3.32Å; Q95-Q98 PolarHBondContact O-N 3.19Å; Q95-S99 WeakPolarHBondContact O-CB 3.29Å; Q95-S99 PolarHBondContact O-N 3.45Å
96V95.4Very high94.1Very high1 Ų149.5 Ų49.51%0.00627%0.273CS..Hα-helixtrans-62.8-46.4175.7176.20000110.9I60 V81 I82 W87 T91 K92 T93 D94 Q98 S99 L100I60-V96 HydrophobicContact CD1-CG1 3.6Å; V81-V96 HydrophobicContact CG1-CG1 4.44Å; V81-V96 HydrophobicContact CG1-CG2 4.27Å; V81-V96 HydrophobicContact CG2-CG2 4.46Å; I82-V96 HydrophobicContact CG2-CB 4.33Å; I82-V96 HydrophobicContact CG2-CG1 3.61Å; I82-V96 HydrophobicContact CG2-CG2 3.69Å; W87-V96 HydrophobicContact CZ3-CG2 4.13Å; T91-V96 HydrophobicContact CG2-CG2 3.91Å; K92-V96 PolarHBondContact O-N 3.47Å; T93-V96 WeakPolarHBondContact O-CB 3.32Å; T93-V96 PolarHBondContact O-N 2.86Å; D94-V96 VanDerWaalsContact C-N 3.33Å; D94-V96 PolarHBondContact O-N 3.39Å; V96-Q98 PolarHBondContact O-N 3.3Å; V96-S99 PolarHBondContact O-N 3.05Å; V96-L100 PolarHBondContact O-N 2.87Å
97I94.3Very high94.1Very high0 Ų045.8 Ų45.80%025%0.254CS..Hα-helixtrans-63.5-42178.1-66.1162.6000110.7I6 M11 F14 I47 T93 D94 L100 I101I6-I97 HydrophobicContact CD1-CD1 4.32Å; M11-I97 HydrophobicContact CE-CB 4.18Å; M11-I97 HydrophobicContact CE-CG2 3.55Å; M11-I97 HydrophobicContact SD-CG2 4.35Å; F14-I97 HydrophobicContact CB-CG2 3.94Å; F14-I97 HydrophobicContact CD1-CD1 3.8Å; F14-I97 HydrophobicContact CD1-CG2 4.19Å; F14-I97 HydrophobicContact CD2-CG2 4.22Å; F14-I97 HydrophobicContact CE1-CD1 3.64Å; F14-I97 HydrophobicContact CG-CG2 3.87Å; F14-I97 HydrophobicContact CZ-CD1 4.26Å; I47-I97 HydrophobicContact CD1-CD1 4.06Å; I47-I97 HydrophobicContact CD1-CG1 3.93Å; T93-I97 HydrophobicContact CG2-CD1 3.88Å; T93-I97 HydrophobicContact CG2-CG1 4.34Å; T93-I97 VanDerWaalsContact O-CG1 3.31Å; T93-I97 WeakPolarHBondContact O-CG1 3.49Å; T93-I97 PolarHBondContact O-N 3.23Å; D94-I97 PolarHBondContact O-N 3.04Å; I97-L100 WeakPolarHBondContact O-CB 3.47Å; I97-L100 PolarHBondContact O-N 2.63Å; I97-I101 HydrophobicContact CG2-CD1 3.74Å; I97-I101 HydrophobicContact CG2-CG1 4.42Å; I97-I101 VanDerWaalsContact O-CG1 3.29Å; I97-I101 WeakPolarHBondContact O-CG1 3.47Å; I97-I101 PolarHBondContact O-N 3.3Å
98Q93.3Very high94Very high107 Ų10748.1 Ų48.150%0.527%0.266SS..Hα-helixtrans-61.6-43.9175.9-74.6173.18.200111.9M11 D94 Q95 V96 L100 I101 A102M11-Q98 HydrophobicContact CE-CG 4.01Å; D94-Q98 WeakPolarHBondContact O-CB 3.31Å; D94-Q98 VanDerWaalsContact O-CG 3.26Å; D94-Q98 WeakPolarHBondContact O-CG 3.34Å; D94-Q98 PolarHBondContact O-N 3.2Å; Q95-Q98 PolarHBondContact O-N 3.19Å; V96-Q98 PolarHBondContact O-N 3.3Å; Q98-L100 VanDerWaalsContact C-N 3.3Å; Q98-L100 PolarHBondContact O-N 3.49Å; Q98-I101 PolarHBondContact O-N 2.97Å; Q98-A102 WeakPolarHBondContact O-CB 3.39Å; Q98-A102 PolarHBondContact O-N 3.27Å
99S95.3Very high93.9Very high41 Ų4143.3 Ų43.329%0.28725%0.25SC..Hα-helixtrans-62.2-38.9175.8-177.70000111.8Q95 V96 A102 L103Q95-S99 WeakPolarHBondContact O-CB 3.29Å; Q95-S99 PolarHBondContact O-N 3.45Å; V96-S99 PolarHBondContact O-N 3.05Å; S99-A102 PolarHBondContact O-N 2.76Å; S99-L103 PolarHBondContact O-N 3.36Å
100L95.8Very high93.9Very high0 Ų045.3 Ų45.30%025%0.253CS..Hα-helixtrans-64.2-45.5174.8-178.959.6000112.6I31 I45 I60 F62 V77 L79 V96 I97 Q98 A102 L103 V104I31-L100 HydrophobicContact CD1-CD2 3.56Å; I31-L100 HydrophobicContact CD1-CG 3.87Å; I45-L100 HydrophobicContact CD1-CD2 3.77Å; I45-L100 HydrophobicContact CG2-CD2 4.37Å; I60-L100 HydrophobicContact CD1-CD2 3.99Å; I60-L100 HydrophobicContact CG2-CD2 3.84Å; F62-L100 HydrophobicContact CE2-CD1 3.78Å; F62-L100 HydrophobicContact CE2-CD2 4.35Å; F62-L100 HydrophobicContact CZ-CD1 3.9Å; F62-L100 HydrophobicContact CZ-CD2 4.32Å; F62-L100 HydrophobicContact CZ-CG 4.34Å; V77-L100 HydrophobicContact CG1-CD1 4.24Å; V77-L100 HydrophobicContact CG2-CD1 4.09Å; L79-L100 HydrophobicContact CD1-CB 3.76Å; L79-L100 HydrophobicContact CD1-CD1 3.73Å; L79-L100 HydrophobicContact CD1-CG 4.24Å; L79-L100 HydrophobicContact CG-CD1 4.42Å; V96-L100 PolarHBondContact O-N 2.87Å; I97-L100 WeakPolarHBondContact O-CB 3.47Å; I97-L100 PolarHBondContact O-N 2.63Å; Q98-L100 VanDerWaalsContact C-N 3.3Å; Q98-L100 PolarHBondContact O-N 3.49Å; L100-A102 VanDerWaalsContact C-N 3.3Å; L100-A102 PolarHBondContact O-N 3.08Å; L100-L103 WeakPolarHBondContact O-CB 3.47Å; L100-L103 PolarHBondContact O-N 2.9Å; L100-V104 WeakPolarHBondContact O-CG2 3.44Å; L100-V104 PolarHBondContact O-N 3.48Å
101I93.8Very high93.8Very high13 Ų1347.5 Ų47.57%0.06725%0.247CC..Hα-helixtrans-63.6-39.9178.5-68.1163.3000110.5M11 N13 I31 I97 Q98 L103 V104 N105M11-I101 HydrophobicContact CE-CD1 4.09Å; N13-I101 HydrophobicContact CB-CD1 3.86Å; N13-I101 HydrophobicContact CB-CG2 4.32Å; I31-I101 HydrophobicContact CG2-CG1 4.02Å; I97-I101 HydrophobicContact CG2-CD1 3.74Å; I97-I101 HydrophobicContact CG2-CG1 4.42Å; I97-I101 VanDerWaalsContact O-CG1 3.29Å; I97-I101 WeakPolarHBondContact O-CG1 3.47Å; I97-I101 PolarHBondContact O-N 3.3Å; Q98-I101 PolarHBondContact O-N 2.97Å; I101-L103 VanDerWaalsContact C-N 3.34Å; I101-V104 PolarHBondContact O-N 3.42Å; I101-N105 WeakPolarHBondContact O-CB 3.37Å; I101-N105 PolarHBondContact O-N 2.94Å; I101-N105 PolarHBondContact O-ND2 3.45Å
102A94Very high93.8Very high56 Ų5648.8 Ų48.846%0.46326%0.256SS..Hα-helixtrans-59.3-4617400000111.2Q98 S99 L100 V104 N105 D106Q98-A102 WeakPolarHBondContact O-CB 3.39Å; Q98-A102 PolarHBondContact O-N 3.27Å; S99-A102 PolarHBondContact O-N 2.76Å; L100-A102 VanDerWaalsContact C-N 3.3Å; L100-A102 PolarHBondContact O-N 3.08Å; A102-V104 PolarHBondContact O-N 3.08Å; A102-N105 PolarHBondContact O-N 2.94Å; A102-D106 PolarHBondContact O-N 2.93Å
103L95Very high94Very high12 Ų1248.1 Ų48.16%0.06326%0.256CS..Hα-helixtrans-62.2-40.6177-175.367.3000112.6H68 N70 V77 L79 S99 L100 I101 N105 D106 Q108H68-L103 PolarHBondContact CE1-O 2.86Å; H68-L103 PolarHBondContact NE2-O 3.26Å; N70-L103 HydrophobicContact CB-CD1 4.1Å; N70-L103 HydrophobicContact CB-CD2 3.95Å; N70-L103 HydrophobicContact CB-CG 4.17Å; V77-L103 HydrophobicContact CG2-CD2 3.67Å; L79-L103 HydrophobicContact CD2-CB 4.29Å; L79-L103 HydrophobicContact CD2-CD2 3.86Å; L79-L103 HydrophobicContact CG-CD2 4.34Å; S99-L103 PolarHBondContact O-N 3.36Å; L100-L103 WeakPolarHBondContact O-CB 3.47Å; L100-L103 PolarHBondContact O-N 2.9Å; I101-L103 VanDerWaalsContact C-N 3.34Å; L103-N105 VanDerWaalsContact C-N 3.3Å; L103-N105 PolarHBondContact O-N 3.47Å; L103-D106 CarbonylContact O-C 3.29Å; L103-D106 VanDerWaalsContact O-C 3.29Å; L103-D106 PolarHBondContact O-N 3.32Å; L103-Q108 HydrophobicContact CD1-CB 4.28Å; L103-Q108 HydrophobicContact CD1-CG 3.92Å
104V95.1Very high94.2Very high1 Ų149.9 Ų49.91%0.00626%0.263CS..Hα-helixtrans-64.7-36.6177170.60000111.5P33 Y38 F62 I66 I71 L100 I101 A102P33-V104 HydrophobicContact CB-CG1 4.35Å; P33-V104 HydrophobicContact CG-CG1 3.87Å; Y38-V104 HydrophobicContact CD2-CG1 4.16Å; Y38-V104 VanDerWaalsContact CD2-O 3.24Å; Y38-V104 WeakPolarHBondContact CD2-O 3.5Å; Y38-V104 VanDerWaalsContact CE2-O 3.23Å; Y38-V104 WeakPolarHBondContact CE2-O 3.42Å; Y38-V104 HydrophobicContact CG-CG1 4.49Å; F62-V104 HydrophobicContact CE1-CG2 4.4Å; F62-V104 HydrophobicContact CZ-CG2 3.9Å; I66-V104 HydrophobicContact CD1-CG1 4.33Å; I71-V104 HydrophobicContact CD1-CG2 4.36Å; L100-V104 WeakPolarHBondContact O-CG2 3.44Å; L100-V104 PolarHBondContact O-N 3.48Å; I101-V104 PolarHBondContact O-N 3.42Å; A102-V104 PolarHBondContact O-N 3.08Å
105N91.3Very high94.5Very high40 Ų4050.9 Ų50.921%0.21428%0.277CS..Hα-helixtrans-79.3-32.1179.7-74.8-32.5000112.9I101 A102 L103I101-N105 WeakPolarHBondContact O-CB 3.37Å; I101-N105 PolarHBondContact O-N 2.94Å; I101-N105 PolarHBondContact O-ND2 3.45Å; A102-N105 PolarHBondContact O-N 2.94Å; L103-N105 VanDerWaalsContact C-N 3.3Å; L103-N105 PolarHBondContact O-N 3.47Å
106D91.8Very high94.6Very high112 Ų11250.6 Ų50.660%0.59928%0.279SS*.SBendtrans-129.487.3179.9-167.725.3000110.8A102 L103A102-D106 PolarHBondContact O-N 2.93Å; L103-D106 CarbonylContact O-C 3.29Å; L103-D106 VanDerWaalsContact O-C 3.29Å; L103-D106 PolarHBondContact O-N 3.32Å
107P93.4Very high94.8Very high7 Ų750.7 Ų50.75%0.04528%0.279CS..  trans-60.8140.8178.9-16.522000113H68 P69 P109 Y121H68-P107 WeakPolarHBondContact NE2-CG 3.4Å; P69-P107 HydrophobicContact CG-CB 3.48Å; P69-P107 VanDerWaalsContact CG-CB 3.48Å; P69-P107 HydrophobicContact CG-CG 4.47Å; P107-P109 WeakPolarHBondContact O-CD 3.15Å; P107-Y121 HydrophobicContact CB-CE1 4Å; P107-Y121 HydrophobicContact CB-CE2 4.3Å; P107-Y121 WeakPolarHBondContact CD-OH 3.44Å; P107-Y121 HydrophobicContact CG-CE1 4.38Å; P107-Y121 HydrophobicContact CG-CE2 3.88Å
108Q94.6Very high94.9Very high74 Ų7450.9 Ų50.935%0.34628%0.281SS..  trans-103.789.8-178.4-69.6-175.4-40.300111.5N70 L103 E110 H111N70-Q108 PolarHBondContact ND2-O 3.34Å; N70-Q108 PolarHBondContact OD1-N 3Å; L103-Q108 HydrophobicContact CD1-CB 4.28Å; L103-Q108 HydrophobicContact CD1-CG 3.92Å; Q108-E110 VanDerWaalsContact C-OE2 3.31Å; Q108-E110 WeakPolarHBondContact CB-OE1 3.31Å; Q108-E110 PolarHBondContact O-N 3.3Å; Q108-H111 PolarHBondContact O-N 2.96Å
109P94Very high95.1Very high42 Ų4250.8 Ų50.827%0.27328%0.28SS..THydrogen-bonded Turntrans-67.5-16.7-175.427.3-35.6000115P107 H111 P112 A118 Y121 S122P107-P109 WeakPolarHBondContact O-CD 3.15Å; P109-H111 VanDerWaalsContact C-N 3.33Å; P109-P112 WeakPolarHBondContact O-CD 3.5Å; P109-A118 HydrophobicContact CB-CB 4.15Å; P109-Y121 HydrophobicContact CB-CD1 4.05Å; P109-Y121 HydrophobicContact CG-CD1 4.02Å; P109-Y121 HydrophobicContact CG-CE1 4.22Å; P109-S122 WeakPolarHBondContact CB-OG 3.4Å
110E93.6Very high95.3Very high111 Ų11150.2 Ų50.252%0.51927%0.273SS..THydrogen-bonded Turntrans-73.9-22.4177.767.3-79.3-175.500113.4Q108 P112Q108-E110 VanDerWaalsContact C-OE2 3.31Å; Q108-E110 WeakPolarHBondContact CB-OE1 3.31Å; Q108-E110 PolarHBondContact O-N 3.3Å; E110-P112 VanDerWaalsContact C-CD 3.49Å
111H92.4Very high95.3Very high136 Ų13651 Ų5163%0.6328%0.276SS*.SBendtrans-13159.8179.4-59.2-43.5000111.9N70 Q108 P109N70-H111 PolarHBondContact ND2-O 3.37Å; Q108-H111 PolarHBondContact O-N 2.96Å; P109-H111 VanDerWaalsContact C-N 3.33Å
112P95.9Very high95.4Very high46 Ų4654 Ų5430%0.29930%0.299SS..  trans-86148.4-17337-33.8000111.9P69 P109 E110 A118P69-P112 HydrophobicContact CB-CB 4.34Å; P69-P112 WeakPolarHBondContact O-CA 3.46Å; P109-P112 WeakPolarHBondContact O-CD 3.5Å; E110-P112 VanDerWaalsContact C-CD 3.49Å; P112-A118 HydrophobicContact CB-CB 3.48Å; P112-A118 VanDerWaalsContact CB-CB 3.48Å; P112-A118 HydrophobicContact CG-CB 3.73Å
113L96.8Very high95.6Very high71 Ų7159 Ų5937%0.37231%0.31SS..SBendtrans-84.7-22.9161.7-67.9-176.3000111.5P69 N70 D72 Q76P69-L113 PolarHBondContact O-N 3.22Å; N70-L113 WeakPolarHBondContact O-CD1 3.07Å; D72-L113 HydrophobicContact CB-CB 4.32Å; D72-L113 HydrophobicContact CB-CD1 4.36Å; Q76-L113 VanDerWaalsContact O-CD1 3.31Å; Q76-L113 WeakPolarHBondContact O-CD1 3.37Å
114R97.6Very high95.7Very high38 Ų3861.9 Ų61.914%0.14333%0.325CS..  trans-123.191.5178.5-71.2-165.560.1168.7-0.7110.5P69 I71 E73 D116 L117 A118P69-R114 PolarHBondContact O-N 2.86Å; I71-R114 WeakPolarHBondContact O-CD 3.23Å; E73-R114 IonicContact OE1-CZ 2.76Å; E73-R114 IonicContact OE1-NH1 2.81Å; E73-R114 IonicContact OE1-NH2 3.7Å; R114-D116 VanDerWaalsContact C-N 3.29Å; R114-D116 WeakPolarHBondContact CB-OD1 3.35Å; R114-D116 IonicContact CZ-OD2 3.52Å; R114-D116 IonicContact NE-OD1 2.91Å; R114-D116 IonicContact NE-OD2 3.95Å; R114-D116 IonicContact NH2-OD1 3.41Å; R114-D116 IonicContact NH2-OD2 3.7Å; R114-D116 PolarHBondContact NH2-OD2 3.03Å; R114-D116 PolarHBondContact O-N 3.49Å; R114-L117 HydrophobicContact CB-CB 4.08Å; R114-L117 HydrophobicContact CB-CD1 4.24Å; R114-L117 HydrophobicContact CB-CG 3.98Å; R114-L117 VanDerWaalsContact CZ-CD1 3.5Å; R114-L117 PolarHBondContact O-N 3.22Å; R114-A118 PolarHBondContact O-N 3.48Å
115A97.4Very high95.7Very high68 Ų6867.1 Ų67.156%0.56235%0.345SS*.Hα-helixtrans-62.9-34.4-17600000112.9L117 A118 E119A115-L117 VanDerWaalsContact C-N 3.34Å; A115-L117 PolarHBondContact O-N 3.01Å; A115-A118 PolarHBondContact O-N 2.82Å; A115-E119 WeakPolarHBondContact O-CB 3.4Å; A115-E119 PolarHBondContact O-N 3.06Å
116D96.9Very high96Very high86 Ų8673.9 Ų73.946%0.4637%0.373SS..Hα-helixtrans-56.6-46.7173.260.3-42.1000111.8R114 E120R114-D116 VanDerWaalsContact C-N 3.29Å; R114-D116 WeakPolarHBondContact CB-OD1 3.35Å; R114-D116 IonicContact CZ-OD2 3.52Å; R114-D116 IonicContact NE-OD1 2.91Å; R114-D116 IonicContact NE-OD2 3.95Å; R114-D116 IonicContact NH2-OD1 3.41Å; R114-D116 IonicContact NH2-OD2 3.7Å; R114-D116 PolarHBondContact NH2-OD2 3.03Å; R114-D116 PolarHBondContact O-N 3.49Å; D116-E120 PolarHBondContact O-N 3.45Å
117L97.9Very high96.3Very high3 Ų373.5 Ų73.52%0.01637%0.366CS..Hα-helixtrans-72.6-35.3179.3-62.5-162.2000112.3Y67 P69 R114 A115 E120 Y121 F128Y67-L117 HydrophobicContact CD1-CD1 4.09Å; Y67-L117 HydrophobicContact CD1-CD2 4.36Å; Y67-L117 HydrophobicContact CD2-CD1 4.17Å; Y67-L117 HydrophobicContact CD2-CD2 4.26Å; Y67-L117 HydrophobicContact CE1-CD1 4.2Å; Y67-L117 HydrophobicContact CE1-CD2 3.66Å; Y67-L117 HydrophobicContact CE1-CG 4.47Å; Y67-L117 HydrophobicContact CE2-CD1 4.26Å; Y67-L117 HydrophobicContact CE2-CD2 3.52Å; Y67-L117 HydrophobicContact CG-CD1 4.1Å; Y67-L117 VanDerWaalsContact OH-CD2 3.25Å; Y67-L117 WeakPolarHBondContact OH-CD2 3.35Å; P69-L117 HydrophobicContact CB-CB 4.11Å; R114-L117 HydrophobicContact CB-CB 4.08Å; R114-L117 HydrophobicContact CB-CD1 4.24Å; R114-L117 HydrophobicContact CB-CG 3.98Å; R114-L117 VanDerWaalsContact CZ-CD1 3.5Å; R114-L117 PolarHBondContact O-N 3.22Å; A115-L117 VanDerWaalsContact C-N 3.34Å; A115-L117 PolarHBondContact O-N 3.01Å; L117-E120 PolarHBondContact O-N 2.79Å; L117-Y121 WeakPolarHBondContact O-CB 3.45Å; L117-Y121 PolarHBondContact O-N 2.86Å; L117-F128 HydrophobicContact CB-CE2 4.33Å
118A97.6Very high96.5Very high5 Ų573.2 Ų73.24%0.04136%0.364CS..Hα-helixtrans-67.4-39.4177.100000111.9P69 P109 P112 R114 A115 Y121 S122P69-A118 HydrophobicContact CB-CB 3.95Å; P109-A118 HydrophobicContact CB-CB 4.15Å; P112-A118 HydrophobicContact CB-CB 3.48Å; P112-A118 VanDerWaalsContact CB-CB 3.48Å; P112-A118 HydrophobicContact CG-CB 3.73Å; R114-A118 PolarHBondContact O-N 3.48Å; A115-A118 PolarHBondContact O-N 2.82Å; A118-Y121 PolarHBondContact O-N 2.79Å; A118-S122 WeakPolarHBondContact O-CB 3.23Å; A118-S122 PolarHBondContact O-N 2.96Å; A118-S122 PolarHBondContact O-OG 2.9Å
119E97.9Very high96.6Very high104 Ų10471.7 Ų71.749%0.48636%0.36SS..Hα-helixtrans-64.5-46.8173.2-176.9176.1-172.600111A115 Y121 S122 K123A115-E119 WeakPolarHBondContact O-CB 3.4Å; A115-E119 PolarHBondContact O-N 3.06Å; E119-Y121 PolarHBondContact O-N 2.97Å; E119-S122 PolarHBondContact O-N 2.9Å; E119-K123 HydrophobicContact CG-CD 3.78Å; E119-K123 HydrophobicContact CG-CG 4.32Å; E119-K123 WeakPolarHBondContact O-CB 3.26Å; E119-K123 WeakPolarHBondContact O-CG 3.45Å; E119-K123 PolarHBondContact O-N 2.83Å; E119-K123 WeakPolarHBondContact OE1-CE 3.49Å; E119-K123 IonicContact OE1-NZ 2.63Å; E119-K123 PolarHBondContact OE1-NZ 3.33Å
120E97.9Very high96.8Very high29 Ų2975.6 Ų75.614%0.13637%0.373CS..Hα-helixtrans-60.2-45.7175.2-174.9171.7101.800111.4Y67 D116 L117 S122 D124 K127 F128 N131Y67-E120 PolarHBondContact OH-OE1 3.01Å; D116-E120 PolarHBondContact O-N 3.45Å; L117-E120 PolarHBondContact O-N 2.79Å; E120-S122 VanDerWaalsContact C-N 3.29Å; E120-S122 PolarHBondContact O-N 3.23Å; E120-D124 CarbonylContact O-C 3.59Å; E120-D124 WeakPolarHBondContact O-CA 3.38Å; E120-D124 PolarHBondContact O-N 2.93Å; E120-D124 VanDerWaalsContact O-O 3.13Å; E120-K127 HydrophobicContact CG-CD 4.38Å; E120-K127 VanDerWaalsContact OE2-CE 3.28Å; E120-K127 WeakPolarHBondContact OE2-CE 3.41Å; E120-K127 IonicContact OE2-NZ 3.16Å; E120-K127 PolarHBondContact OE2-NZ 3.11Å; E120-F128 HydrophobicContact CG-CB 4.14Å; E120-N131 PolarHBondContact OE1-ND2 3.31Å
121Y96.9Very high97Very high17 Ų1772.4 Ų72.47%0.06736%0.36CS..Hα-helixtrans-54.6-47.5175.7-174.8-115.7000110.7P107 P109 L117 A118 E119 R125 F128P107-Y121 HydrophobicContact CB-CE1 4Å; P107-Y121 HydrophobicContact CB-CE2 4.3Å; P107-Y121 WeakPolarHBondContact CD-OH 3.44Å; P107-Y121 HydrophobicContact CG-CE1 4.38Å; P107-Y121 HydrophobicContact CG-CE2 3.88Å; P109-Y121 HydrophobicContact CB-CD1 4.05Å; P109-Y121 HydrophobicContact CG-CD1 4.02Å; P109-Y121 HydrophobicContact CG-CE1 4.22Å; L117-Y121 WeakPolarHBondContact O-CB 3.45Å; L117-Y121 PolarHBondContact O-N 2.86Å; A118-Y121 PolarHBondContact O-N 2.79Å; E119-Y121 PolarHBondContact O-N 2.97Å; Y121-R125 VanDerWaalsContact C-NH1 3.31Å; Y121-R125 VanDerWaalsContact CE2-CD 3.46Å; Y121-R125 VanDerWaalsContact CE2-NE 3.29Å; Y121-R125 PolarHBondContact O-NH1 3.12Å; Y121-R125 VanDerWaalsContact OH-CZ 3.3Å; Y121-R125 PolarHBondContact OH-NH2 3.25Å; Y121-F128 AromaticContact CD2-CD1 3.47Å; Y121-F128 HydrophobicContact CD2-CD1 3.47Å; Y121-F128 VanDerWaalsContact CD2-CD1 3.47Å; Y121-F128 HydrophobicContact CD2-CD2 4.14Å; Y121-F128 AromaticContact CD2-CE1 3.55Å; Y121-F128 HydrophobicContact CD2-CE1 3.55Å; Y121-F128 HydrophobicContact CD2-CE2 4.22Å; Y121-F128 AromaticContact CD2-CG 3.77Å; Y121-F128 HydrophobicContact CD2-CG 3.77Å; Y121-F128 AromaticContact CD2-CZ 3.94Å; Y121-F128 HydrophobicContact CD2-CZ 3.94Å; Y121-F128 HydrophobicContact CE2-CD1 4.09Å; Y121-F128 AromaticContact CE2-CE1 3.96Å; Y121-F128 HydrophobicContact CE2-CE1 3.96Å; Y121-F128 HydrophobicContact CG-CG 4.46Å
122S96.1Very high97.3Very high76 Ų7666 Ų6653%0.53133%0.33SS..Hα-helixtrans-75.9-38.1-174-54.80000113.5P109 A118 E119 E120P109-S122 WeakPolarHBondContact CB-OG 3.4Å; A118-S122 WeakPolarHBondContact O-CB 3.23Å; A118-S122 PolarHBondContact O-N 2.96Å; A118-S122 PolarHBondContact O-OG 2.9Å; E119-S122 PolarHBondContact O-N 2.9Å; E120-S122 VanDerWaalsContact C-N 3.29Å; E120-S122 PolarHBondContact O-N 3.23Å
123K97.1Very high97.4Very high161 Ų16166.7 Ų66.770%0.733%0.329SS*.Hα-helixtrans-89.6-35.7-176.1-67.4-174.7178178.50113.3E119E119-K123 HydrophobicContact CG-CD 3.78Å; E119-K123 HydrophobicContact CG-CG 4.32Å; E119-K123 WeakPolarHBondContact O-CB 3.26Å; E119-K123 WeakPolarHBondContact O-CG 3.45Å; E119-K123 PolarHBondContact O-N 2.83Å; E119-K123 WeakPolarHBondContact OE1-CE 3.49Å; E119-K123 IonicContact OE1-NZ 2.63Å; E119-K123 PolarHBondContact OE1-NZ 3.33Å
124D97Very high97.5Very high72 Ų7268.3 Ų68.339%0.38534%0.335SS..  trans-14375.4-177.9-168.7-13.6000111.2E120 K126 K127 F128E120-D124 CarbonylContact O-C 3.59Å; E120-D124 WeakPolarHBondContact O-CA 3.38Å; E120-D124 PolarHBondContact O-N 2.93Å; E120-D124 VanDerWaalsContact O-O 3.13Å; D124-K126 PolarHBondContact O-N 3.43Å; D124-K126 VanDerWaalsContact O-N 3.17Å; D124-K126 PolarHBondContact OD1-N 3.24Å; D124-K127 HydrophobicContact CB-CB 4.02Å; D124-K127 PolarHBondContact O-N 3.02Å; D124-K127 WeakPolarHBondContact OD1-CB 3.46Å; D124-K127 PolarHBondContact OD1-N 3.36Å; D124-K127 VanDerWaalsContact OD2-CB 3.28Å; D124-K127 WeakPolarHBondContact OD2-CB 3.25Å; D124-F128 PolarHBondContact O-N 2.92Å
125R95.7Very high97.5Very high111 Ų11168.9 Ų68.942%0.41934%0.338SS..Hα-helixtrans-54.5-34.6177.4-17671.999.5-120.19.9112.5Y121 F128 C129Y121-R125 VanDerWaalsContact C-NH1 3.31Å; Y121-R125 VanDerWaalsContact CE2-CD 3.46Å; Y121-R125 VanDerWaalsContact CE2-NE 3.29Å; Y121-R125 PolarHBondContact O-NH1 3.12Å; Y121-R125 VanDerWaalsContact OH-CZ 3.3Å; Y121-R125 PolarHBondContact OH-NH2 3.25Å; R125-F128 PolarHBondContact O-N 2.74Å; R125-C129 WeakPolarHBondContact O-CB 3.35Å; R125-C129 PolarHBondContact O-N 3.3Å; R125-C129 PolarHBondContact O-SG 2.81Å
126K97.5Very high97.6Very high183 Ų18365.7 Ų65.780%0.79631%0.312SS*.Hα-helixtrans-67.5-46.7-179-70.5-177-179.2177.50110.9D124 C129 K130D124-K126 PolarHBondContact O-N 3.43Å; D124-K126 VanDerWaalsContact O-N 3.17Å; D124-K126 PolarHBondContact OD1-N 3.24Å; K126-C129 PolarHBondContact O-N 3.35Å; K126-K130 WeakPolarHBondContact O-CB 3.43Å; K126-K130 PolarHBondContact O-N 3.48Å
127K97.8Very high97.5Very high104 Ų10467.7 Ų67.745%0.45232%0.317SS..Hα-helixtrans-61.8-45.7174.8-177-174.1178.1-139.10111.2E120 D124 C129 K130 N131E120-K127 HydrophobicContact CG-CD 4.38Å; E120-K127 VanDerWaalsContact OE2-CE 3.28Å; E120-K127 WeakPolarHBondContact OE2-CE 3.41Å; E120-K127 IonicContact OE2-NZ 3.16Å; E120-K127 PolarHBondContact OE2-NZ 3.11Å; D124-K127 HydrophobicContact CB-CB 4.02Å; D124-K127 PolarHBondContact O-N 3.02Å; D124-K127 WeakPolarHBondContact OD1-CB 3.46Å; D124-K127 PolarHBondContact OD1-N 3.36Å; D124-K127 VanDerWaalsContact OD2-CB 3.28Å; D124-K127 WeakPolarHBondContact OD2-CB 3.25Å; K127-C129 PolarHBondContact O-N 2.87Å; K127-K130 PolarHBondContact O-N 2.91Å; K127-N131 WeakPolarHBondContact O-CB 3.44Å; K127-N131 VanDerWaalsContact O-CG 3.28Å; K127-N131 PolarHBondContact O-N 3.42Å; K127-N131 PolarHBondContact O-ND2 3.26Å
128F98.1Very high97.5Very high1 Ų174.8 Ų74.80%0.00435%0.347CS..Hα-helixtrans-55.3-53.2175.7177.8-87.3000111.6P37 Y38 Y67 L117 E120 Y121 D124 R125 K130 N131 A132P37-F128 HydrophobicContact CG-CE1 4.28Å; Y38-F128 WeakPolarHBondContact OH-CZ 3.42Å; Y67-F128 HydrophobicContact CD1-CD2 4.28Å; Y67-F128 AromaticContact CD1-CE2 3.85Å; Y67-F128 HydrophobicContact CD1-CE2 3.85Å; Y67-F128 HydrophobicContact CD1-CZ 4.24Å; Y67-F128 AromaticContact CE1-CD2 3.75Å; Y67-F128 HydrophobicContact CE1-CD2 3.75Å; Y67-F128 AromaticContact CE1-CE2 3.74Å; Y67-F128 HydrophobicContact CE1-CE2 3.74Å; L117-F128 HydrophobicContact CB-CE2 4.33Å; E120-F128 HydrophobicContact CG-CB 4.14Å; Y121-F128 AromaticContact CD2-CD1 3.47Å; Y121-F128 HydrophobicContact CD2-CD1 3.47Å; Y121-F128 VanDerWaalsContact CD2-CD1 3.47Å; Y121-F128 HydrophobicContact CD2-CD2 4.14Å; Y121-F128 AromaticContact CD2-CE1 3.55Å; Y121-F128 HydrophobicContact CD2-CE1 3.55Å; Y121-F128 HydrophobicContact CD2-CE2 4.22Å; Y121-F128 AromaticContact CD2-CG 3.77Å; Y121-F128 HydrophobicContact CD2-CG 3.77Å; Y121-F128 AromaticContact CD2-CZ 3.94Å; Y121-F128 HydrophobicContact CD2-CZ 3.94Å; Y121-F128 HydrophobicContact CE2-CD1 4.09Å; Y121-F128 AromaticContact CE2-CE1 3.96Å; Y121-F128 HydrophobicContact CE2-CE1 3.96Å; Y121-F128 HydrophobicContact CG-CG 4.46Å; D124-F128 PolarHBondContact O-N 2.92Å; R125-F128 PolarHBondContact O-N 2.74Å; F128-K130 VanDerWaalsContact C-N 3.3Å; F128-K130 PolarHBondContact O-N 3.22Å; F128-N131 PolarHBondContact O-N 2.96Å; F128-A132 HydrophobicContact CD1-CB 4.4Å; F128-A132 HydrophobicContact CE1-CB 4.09Å; F128-A132 HydrophobicContact CZ-CB 4.46Å; F128-A132 VanDerWaalsContact O-CB 3.27Å; F128-A132 WeakPolarHBondContact O-CB 3.33Å; F128-A132 PolarHBondContact O-N 2.94Å
129C97.2Very high97.5Very high41 Ų4179 Ų7928%0.27736%0.363SS..Hα-helixtrans-61.3-40.3-177.4-71.60000111.6P37 R125 K126 K127 A132 E133P37-C129 HydrophobicContact CB-CB 4.29Å; P37-C129 WeakPolarHBondContact CB-O 3.32Å; R125-C129 WeakPolarHBondContact O-CB 3.35Å; R125-C129 PolarHBondContact O-N 3.3Å; R125-C129 PolarHBondContact O-SG 2.81Å; K126-C129 PolarHBondContact O-N 3.35Å; K127-C129 PolarHBondContact O-N 2.87Å; C129-A132 PolarHBondContact O-N 3.31Å; C129-E133 VanDerWaalsContact O-CB 3.27Å; C129-E133 WeakPolarHBondContact O-CB 3.21Å; C129-E133 PolarHBondContact O-N 3.44Å
130K98.1Very high97.5Very high125 Ų12575 Ų7554%0.54335%0.35SS..Hα-helixtrans-60.8-50.4175.2-176.4-174.5173.6-174.80111.5K126 K127 F128 A132 E133 E134K126-K130 WeakPolarHBondContact O-CB 3.43Å; K126-K130 PolarHBondContact O-N 3.48Å; K127-K130 PolarHBondContact O-N 2.91Å; F128-K130 VanDerWaalsContact C-N 3.3Å; F128-K130 PolarHBondContact O-N 3.22Å; K130-A132 PolarHBondContact O-N 3.5Å; K130-E133 PolarHBondContact O-N 2.96Å; K130-E134 WeakPolarHBondContact CE-OE1 3.43Å; K130-E134 WeakPolarHBondContact O-CG 2.94Å; K130-E134 PolarHBondContact O-N 2.85Å
131N98.2Very high97.4Very high44 Ų4476.4 Ų76.424%0.23536%0.356CS..Hα-helixtrans-61.6-45179.6-70.9-16.7000111.3Y67 E120 K127 F128 E133 E134 F135Y67-N131 HydrophobicContact CE1-CB 3.92Å; E120-N131 PolarHBondContact OE1-ND2 3.31Å; K127-N131 WeakPolarHBondContact O-CB 3.44Å; K127-N131 VanDerWaalsContact O-CG 3.28Å; K127-N131 PolarHBondContact O-N 3.42Å; K127-N131 PolarHBondContact O-ND2 3.26Å; F128-N131 PolarHBondContact O-N 2.96Å; N131-E133 PolarHBondContact O-N 3.13Å; N131-E134 PolarHBondContact O-N 3.32Å; N131-F135 WeakPolarHBondContact O-CB 3.48Å; N131-F135 PolarHBondContact O-N 3.49Å
132A98.2Very high97.3Very high0 Ų084.9 Ų84.90%039%0.394CS..Hα-helixtrans-63.8-39.5178.800000112.2P37 Y38 Y67 F128 C129 K130 T136P37-A132 HydrophobicContact CB-CB 3.66Å; P37-A132 HydrophobicContact CG-CB 3.42Å; P37-A132 VanDerWaalsContact CG-CB 3.42Å; Y38-A132 HydrophobicContact CE1-CB 4.06Å; Y67-A132 HydrophobicContact CD1-CB 3.84Å; Y67-A132 HydrophobicContact CG-CB 4.49Å; F128-A132 HydrophobicContact CD1-CB 4.4Å; F128-A132 HydrophobicContact CE1-CB 4.09Å; F128-A132 HydrophobicContact CZ-CB 4.46Å; F128-A132 VanDerWaalsContact O-CB 3.27Å; F128-A132 WeakPolarHBondContact O-CB 3.33Å; F128-A132 PolarHBondContact O-N 2.94Å; C129-A132 PolarHBondContact O-N 3.31Å; K130-A132 PolarHBondContact O-N 3.5Å; A132-T136 VanDerWaalsContact O-CB 3.27Å; A132-T136 WeakPolarHBondContact O-CB 3.35Å; A132-T136 PolarHBondContact O-N 3.46Å; A132-T136 PolarHBondContact O-OG1 2.8Å
133E97.9Very high97.1Very high61 Ų6185 Ų8529%0.28538%0.383SS..Hα-helixtrans-67.4-46.8176.5-173.8-176154.300111.3P37 K40 C129 K130 N131 F135 T136 K137P37-E133 HydrophobicContact CB-CB 4.28Å; P37-E133 WeakPolarHBondContact O-CA 3.36Å; K40-E133 HydrophobicContact CG-CG 4.12Å; C129-E133 VanDerWaalsContact O-CB 3.27Å; C129-E133 WeakPolarHBondContact O-CB 3.21Å; C129-E133 PolarHBondContact O-N 3.44Å; K130-E133 PolarHBondContact O-N 2.96Å; N131-E133 PolarHBondContact O-N 3.13Å; E133-F135 VanDerWaalsContact C-N 3.31Å; E133-F135 PolarHBondContact O-N 2.96Å; E133-T136 PolarHBondContact O-N 2.7Å; E133-K137 WeakPolarHBondContact O-CG 3.37Å; E133-K137 PolarHBondContact O-N 2.8Å; E133-K137 WeakPolarHBondContact OE1-CE 3.33Å; E133-K137 IonicContact OE1-NZ 2.64Å; E133-K137 PolarHBondContact OE1-NZ 3.22Å
134E98.2Very high96.7Very high106 Ų10679.1 Ų79.150%0.49536%0.361SS..Hα-helixtrans-61.1-41.6176-73.4179.3-171.200111.5K130 N131 K137 K138K130-E134 WeakPolarHBondContact CE-OE1 3.43Å; K130-E134 WeakPolarHBondContact O-CG 2.94Å; K130-E134 PolarHBondContact O-N 2.85Å; N131-E134 PolarHBondContact O-N 3.32Å; E134-K137 PolarHBondContact O-N 3.25Å; E134-K138 WeakPolarHBondContact O-CB 3.28Å; E134-K138 PolarHBondContact O-N 3.47Å
135F98.3Very high95.6Very high49 Ų4982.6 Ų82.622%0.21538%0.384CS..Hα-helixtrans-64.5-42.4176.3-162.8-83.8000111.5K65 Y67 N131 E133 K138 Y139K65-F135 HydrophobicContact CB-CE1 3.74Å; K65-F135 HydrophobicContact CB-CZ 3.97Å; Y67-F135 HydrophobicContact CD2-CD2 4.13Å; Y67-F135 HydrophobicContact CD2-CG 4.35Å; Y67-F135 HydrophobicContact CG-CB 4.45Å; Y67-F135 HydrophobicContact CG-CG 4.47Å; N131-F135 WeakPolarHBondContact O-CB 3.48Å; N131-F135 PolarHBondContact O-N 3.49Å; E133-F135 VanDerWaalsContact C-N 3.31Å; E133-F135 PolarHBondContact O-N 2.96Å; F135-K138 PolarHBondContact O-N 3.46Å; F135-Y139 AromaticContact CD1-CD2 3.63Å; F135-Y139 HydrophobicContact CD1-CD2 3.63Å; F135-Y139 HydrophobicContact CD1-CE2 4.38Å; F135-Y139 AromaticContact CD2-CD2 3.73Å; F135-Y139 HydrophobicContact CD2-CD2 3.73Å; F135-Y139 AromaticContact CD2-CE2 3.63Å; F135-Y139 HydrophobicContact CD2-CE2 3.63Å; F135-Y139 AromaticContact CE1-CD2 3.45Å; F135-Y139 HydrophobicContact CE1-CD2 3.45Å; F135-Y139 VanDerWaalsContact CE1-CD2 3.45Å; F135-Y139 HydrophobicContact CE1-CE2 4.13Å; F135-Y139 HydrophobicContact CE1-CG 4.15Å; F135-Y139 AromaticContact CE2-CD2 3.58Å; F135-Y139 HydrophobicContact CE2-CD2 3.58Å; F135-Y139 AromaticContact CE2-CE2 3.36Å; F135-Y139 HydrophobicContact CE2-CE2 3.36Å; F135-Y139 AromaticContact CG-CD2 3.77Å; F135-Y139 HydrophobicContact CG-CD2 3.77Å; F135-Y139 HydrophobicContact CG-CE2 4.14Å; F135-Y139 AromaticContact CZ-CD2 3.43Å; F135-Y139 HydrophobicContact CZ-CD2 3.43Å; F135-Y139 VanDerWaalsContact CZ-CD2 3.43Å; F135-Y139 AromaticContact CZ-CE2 3.63Å; F135-Y139 HydrophobicContact CZ-CE2 3.63Å; F135-Y139 HydrophobicContact CZ-CG 4.28Å; F135-Y139 WeakPolarHBondContact O-CD2 3.28Å; F135-Y139 PolarHBondContact O-N 3.25Å
136T98.1Very high94Very high1 Ų186.1 Ų86.11%0.00641%0.411CS..Hα-helixtrans-61.7-43.7175.9-62.20000111.2K40 F43 A132 E133 K138 G140K40-T136 HydrophobicContact CB-CG2 4.43Å; F43-T136 HydrophobicContact CE2-CG2 4.36Å; F43-T136 HydrophobicContact CZ-CG2 3.78Å; A132-T136 VanDerWaalsContact O-CB 3.27Å; A132-T136 WeakPolarHBondContact O-CB 3.35Å; A132-T136 PolarHBondContact O-N 3.46Å; A132-T136 PolarHBondContact O-OG1 2.8Å; E133-T136 PolarHBondContact O-N 2.7Å; T136-K138 VanDerWaalsContact C-N 3.28Å; T136-K138 PolarHBondContact O-N 2.74Å; T136-G140 WeakPolarHBondContact O-CA 3.15Å; T136-G140 PolarHBondContact O-N 3.21Å
137K96.9Very high93.8Very high128 Ų12881.3 Ų81.356%0.55739%0.392SS*.Hα-helixtrans-63.9-33.1175.5-71.6173.2-175.2167.60112.8K40 E133 E134K40-K137 HydrophobicContact CB-CG 4.17Å; E133-K137 WeakPolarHBondContact O-CG 3.37Å; E133-K137 PolarHBondContact O-N 2.8Å; E133-K137 WeakPolarHBondContact OE1-CE 3.33Å; E133-K137 IonicContact OE1-NZ 2.64Å; E133-K137 PolarHBondContact OE1-NZ 3.22Å; E134-K137 PolarHBondContact O-N 3.25Å
138K97.8Very high93.6Very high152 Ų15280.1 Ų80.166%0.66139%0.389SS*.Hα-helixtrans-80.9-41.6-176.5-175.1173.7179.8-175.40113.5E134 F135 T136E134-K138 WeakPolarHBondContact O-CB 3.28Å; E134-K138 PolarHBondContact O-N 3.47Å; F135-K138 PolarHBondContact O-N 3.46Å; T136-K138 VanDerWaalsContact C-N 3.28Å; T136-K138 PolarHBondContact O-N 2.74Å
139Y97.6Very high93.3Very high93 Ų9384.4 Ų84.437%0.36541%0.41SS..Hα-helixtrans-119.4-16.8-171.1-57.5-71.1000114.3T64 F135T64-Y139 WeakPolarHBondContact CG2-O 3.49Å; F135-Y139 AromaticContact CD1-CD2 3.63Å; F135-Y139 HydrophobicContact CD1-CD2 3.63Å; F135-Y139 HydrophobicContact CD1-CE2 4.38Å; F135-Y139 AromaticContact CD2-CD2 3.73Å; F135-Y139 HydrophobicContact CD2-CD2 3.73Å; F135-Y139 AromaticContact CD2-CE2 3.63Å; F135-Y139 HydrophobicContact CD2-CE2 3.63Å; F135-Y139 AromaticContact CE1-CD2 3.45Å; F135-Y139 HydrophobicContact CE1-CD2 3.45Å; F135-Y139 VanDerWaalsContact CE1-CD2 3.45Å; F135-Y139 HydrophobicContact CE1-CE2 4.13Å; F135-Y139 HydrophobicContact CE1-CG 4.15Å; F135-Y139 AromaticContact CE2-CD2 3.58Å; F135-Y139 HydrophobicContact CE2-CD2 3.58Å; F135-Y139 AromaticContact CE2-CE2 3.36Å; F135-Y139 HydrophobicContact CE2-CE2 3.36Å; F135-Y139 AromaticContact CG-CD2 3.77Å; F135-Y139 HydrophobicContact CG-CD2 3.77Å; F135-Y139 HydrophobicContact CG-CE2 4.14Å; F135-Y139 AromaticContact CZ-CD2 3.43Å; F135-Y139 HydrophobicContact CZ-CD2 3.43Å; F135-Y139 VanDerWaalsContact CZ-CD2 3.43Å; F135-Y139 AromaticContact CZ-CE2 3.63Å; F135-Y139 HydrophobicContact CZ-CE2 3.63Å; F135-Y139 HydrophobicContact CZ-CG 4.28Å; F135-Y139 WeakPolarHBondContact O-CD2 3.28Å; F135-Y139 PolarHBondContact O-N 3.25Å
140G96.9Very high93.1Very high21 Ų2187 Ų8722%0.21642%0.418CS..SBendtrans-62.2149.2176.300000111.3T136T136-G140 WeakPolarHBondContact O-CA 3.15Å; T136-G140 PolarHBondContact O-N 3.21Å
141E96.4Very high92.8Very high59 Ų5984.6 Ų84.628%0.27641%0.41SS..BIsolated β-bridgetrans-73.1157.6171-68.3-165.7-156.200110.7L30 A42 R44 T64 R143L30-E141 HydrophobicContact CD1-CB 3.99Å; L30-E141 HydrophobicContact CD1-CG 4.3Å; L30-E141 WeakPolarHBondContact CD1-OE2 3.22Å; A42-E141 PolarHBondContact N-O 3.17Å; A42-E141 PolarHBondContact O-N 3.09Å; R44-E141 WeakPolarHBondContact CB-OE1 3.24Å; R44-E141 IonicContact CZ-OE1 2.85Å; R44-E141 IonicContact CZ-OE2 3.76Å; R44-E141 IonicContact NE-OE1 3.64Å; R44-E141 PolarHBondContact NE-OE1 2.71Å; R44-E141 IonicContact NE-OE2 4Å; R44-E141 PolarHBondContact NE-OE2 3.08Å; R44-E141 IonicContact NH2-OE1 3.97Å; R44-E141 IonicContact NH2-OE2 3.9Å; R44-E141 PolarHBondContact NH2-OE2 3.21Å; T64-E141 HydrophobicContact CG2-CG 4.31Å; T64-E141 PolarHBondContact OG1-OE1 2.87Å; E141-R143 PolarHBondContact O-N 3.1Å
142K94.3Very high92.4Very high195 Ų19587.3 Ų87.385%0.84842%0.422SS*.PPolyproline II helixtrans-61.6130.9171.6-69-177.1179.6179.60108.9
143R92.9Very high92Very high79 Ų7993.6 Ų93.630%0.29845%0.452SS..PPolyproline II helixtrans-60.7139.8171.7-63.5177.173.293.2-13.9108.9V32 P33 D39 G41 A42 E141 V145V32-R143 VanDerWaalsContact CG1-NH2 3.3Å; P33-R143 VanDerWaalsContact O-CZ 3.27Å; P33-R143 PolarHBondContact O-NH1 2.63Å; P33-R143 PolarHBondContact O-NH2 3.16Å; D39-R143 VanDerWaalsContact O-CD 3.28Å; D39-R143 WeakPolarHBondContact O-CD 3.28Å; D39-R143 PolarHBondContact O-NE 3.01Å; D39-R143 PolarHBondContact O-NH1 3.18Å; G41-R143 WeakPolarHBondContact O-CG 3.31Å; G41-R143 PolarHBondContact O-NH1 3.2Å; A42-R143 HydrophobicContact CB-CG 4.28Å; E141-R143 PolarHBondContact O-N 3.1Å; R143-V145 PolarHBondContact O-N 2.86Å
144P87.8Confident91.5Very high37 Ų3796.1 Ų96.124%0.2447%0.465CS..PPolyproline II helixtrans-55.9128.4169.9-19.831.7000108.9R15 L30 V32 D146R15-P144 HydrophobicContact CB-CG 3.91Å; R15-P144 HydrophobicContact CG-CG 4.23Å; L30-P144 HydrophobicContact CD2-CG 3.85Å; V32-P144 HydrophobicContact CG2-CG 4.17Å; P144-D146 PolarHBondContact O-N 2.98Å
145V74.1Confident91Very high144 Ų14495.3 Ų95.387%0.87346%0.462SS*.  trans-77.8101.8161.9-86.40000105R143R143-V145 PolarHBondContact O-N 2.86Å
146D60.9Low90.3Very high185 Ų18599.5 Ų99.599%0.98948%0.484SS*.  trans-58.10165.5-77-23.3000109.4R15 P144R15-D146 IonicContact CZ-OD1 3.12Å; R15-D146 IonicContact CZ-OD2 3.61Å; R15-D146 IonicContact NH2-OD1 2.73Å; R15-D146 PolarHBondContact NH2-OD1 2.75Å; R15-D146 VanDerWaalsContact NH2-OD1 3.16Å; R15-D146 IonicContact NH2-OD2 2.77Å; R15-D146 PolarHBondContact NH2-OD2 3.43Å; P144-D146 PolarHBondContact O-N 2.98Å

Retrieved 146 of 146 residues in 46.8 ms (Link to these results)

U.S. Privacy Notice - Disclaimer / Registrations / Copyright Statement - Linking Policy - Notice of Privacy Practices (HIPAA) - Notice of Non‑Discrimination
© Copyright 2026 St. Jude Children's Research Hospital, a not-for-profit, section 501(c)(3).