A0A077ZE21_TRITR Loading...

Serine protease inhibitor 2

AlphaFold DB , UniProt , Accession A0A077ZE21, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 186 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
1M43.3Very low67Low237 Ų237131.2 Ų131.2100%1.16768%0.684SS**  0115.40-61.7-178-142.400107.8L3M1-L3 PolarHBondContact O-N 2.71Å
2C52.7Low69.4Low135 Ų135132 Ų13291%0.91268%0.678SS**  trans-84101.6174.3-65.30000108.6K4C2-K4 PolarHBondContact O-N 3.31Å; C2-K4 VanDerWaalsContact O-N 3.12Å
3L50.8Low71.5Confident156 Ų156123.9 Ų123.982%0.81764%0.635SS**  trans-63.4110.8167.7-66.5171.8000107.3M1 Q5M1-L3 PolarHBondContact O-N 2.71Å; L3-Q5 PolarHBondContact O-N 2.9Å
4K56Low73.3Confident205 Ų205121.7 Ų121.789%0.89163%0.633SS**  trans-60.5104.1165.3-74.5-166.1173.2-175.20106.4C2 G6C2-K4 PolarHBondContact O-N 3.31Å; C2-K4 VanDerWaalsContact O-N 3.12Å; K4-G6 PolarHBondContact O-N 3.16Å
5Q48.9Very low74.9Confident182 Ų182119.5 Ų119.585%0.8562%0.62SS**  trans-55.6117.6171.6-66.8177.611.900106.8L3 K7L3-Q5 PolarHBondContact O-N 2.9Å; Q5-K7 PolarHBondContact O-N 3.23Å
6G56.3Low76.3Confident71 Ų71116 Ų11673%0.73260%0.602SS**  trans-60.6108.3-179.400000108.6K4 K8K4-G6 PolarHBondContact O-N 3.16Å; G6-K8 PolarHBondContact O-N 2.93Å; G6-K8 VanDerWaalsContact O-N 3.12Å
7K64.8Low77.5Confident184 Ų184111.7 Ų111.780%0.859%0.588SS**  trans-55.8119.4169.3-85-173168.9-170.40107.6Q5 D9Q5-K7 PolarHBondContact O-N 3.23Å; K7-D9 PolarHBondContact O-N 3.22Å
8K81.4Confident78.6Confident163 Ų163106.8 Ų106.871%0.70957%0.568SS**  trans-64.2131.4175-70.2-178.1179178.10107.5G6 P10 Q13G6-K8 PolarHBondContact O-N 2.93Å; G6-K8 VanDerWaalsContact O-N 3.12Å; K8-P10 WeakPolarHBondContact O-CD 3.19Å; K8-P10 VanDerWaalsContact O-N 3.08Å; K8-Q13 PolarHBondContact O-NE2 3.42Å; K8-Q13 VanDerWaalsContact O-NE2 3.14Å
9D92Very high79.5Confident65 Ų65105.6 Ų105.635%0.34857%0.567SS.*  trans-54.1114.9177.2-177.7-9.8000110K7 C11 K12K7-D9 PolarHBondContact O-N 3.22Å; D9-C11 PolarHBondContact O-N 3.27Å; D9-C11 WeakPolarHBondContact OD1-CB 3.47Å; D9-C11 PolarHBondContact OD1-N 3.49Å; D9-K12 HydrophobicContact CB-CB 4.25Å; D9-K12 HydrophobicContact CB-CD 4.01Å; D9-K12 HydrophobicContact CB-CG 4.01Å; D9-K12 PolarHBondContact O-N 3.1Å; D9-K12 VanDerWaalsContact OD2-CE 3.3Å; D9-K12 WeakPolarHBondContact OD2-CE 3.39Å
10P95.2Very high80.4Confident37 Ų37103.2 Ų103.224%0.2456%0.558CS.*G310 helixtrans-52.8-37.4-179.5-31.139.2000113.1K8 K12 Q13 E48 N49 F51K8-P10 WeakPolarHBondContact O-CD 3.19Å; K8-P10 VanDerWaalsContact O-N 3.08Å; P10-K12 PolarHBondContact O-N 3.13Å; P10-K12 VanDerWaalsContact O-N 3.13Å; P10-Q13 PolarHBondContact O-N 3.46Å; P10-Q13 VanDerWaalsContact O-N 3.13Å; P10-E48 HydrophobicContact CB-CB 3.79Å; P10-E48 HydrophobicContact CG-CB 3.81Å; P10-N49 VanDerWaalsContact O-CB 3.24Å; P10-N49 WeakPolarHBondContact O-CB 3.04Å; P10-F51 HydrophobicContact CB-CE1 4.33Å; P10-F51 HydrophobicContact CB-CZ 3.65Å
11C95.5Very high81.2Confident8 Ų8107.5 Ų107.55%0.05458%0.577CS.*G310 helixtrans-72-7.7-178.5-51.70000113.3D9 Y29 Q31 K59 C60D9-C11 PolarHBondContact O-N 3.27Å; D9-C11 WeakPolarHBondContact OD1-CB 3.47Å; D9-C11 PolarHBondContact OD1-N 3.49Å; C11-Y29 HydrophobicContact CB-CD1 4.01Å; C11-Y29 VanDerWaalsContact O-CD1 3.28Å; C11-Y29 WeakPolarHBondContact O-CD1 3.36Å; C11-Q31 WeakPolarHBondContact O-CG 3.14Å; C11-K59 VanDerWaalsContact SG-C 3.56Å; C11-K59 PolarHBondContact SG-O 2.76Å; C11-C60 VanDerWaalsContact CA-SG 3.57Å; C11-C60 HydrophobicContact CB-CB 3.68Å; C11-C60 WeakPolarHBondContact CB-SG 3.41Å; C11-C60 WeakPolarHBondContact SG-CA 3.09Å; C11-C60 WeakPolarHBondContact SG-CB 3.43Å; C11-C60 CovalentContact SG-SG 2.04Å; C11-C60 PolarHBondContact SG-SG 2.84Å
12K95.8Very high83.7Confident141 Ų14198.5 Ų98.561%0.61354%0.54SS*.G310 helixtrans-102.2-1.4175.8-62.9-175.3-175.4177.90113.1D9 P10 Q31D9-K12 HydrophobicContact CB-CB 4.25Å; D9-K12 HydrophobicContact CB-CD 4.01Å; D9-K12 HydrophobicContact CB-CG 4.01Å; D9-K12 PolarHBondContact O-N 3.1Å; D9-K12 VanDerWaalsContact OD2-CE 3.3Å; D9-K12 WeakPolarHBondContact OD2-CE 3.39Å; P10-K12 PolarHBondContact O-N 3.13Å; P10-K12 VanDerWaalsContact O-N 3.13Å; K12-Q31 PolarHBondContact O-NE2 3.47Å
13Q96.4Very high85.8Confident27 Ų2796.2 Ų96.213%0.12653%0.532CS..SBendtrans-86.8152.1-180-54.317729.400109.9K8 P10 N47 E48 N49K8-Q13 PolarHBondContact O-NE2 3.42Å; K8-Q13 VanDerWaalsContact O-NE2 3.14Å; P10-Q13 PolarHBondContact O-N 3.46Å; P10-Q13 VanDerWaalsContact O-N 3.13Å; Q13-N47 PolarHBondContact OE1-OD1 3.34Å; Q13-E48 PolarHBondContact NE2-OE2 3.23Å; Q13-N49 HydrophobicContact CB-CB 4.05Å; Q13-N49 PolarHBondContact O-ND2 2.78Å
14P96.7Very high88Confident93 Ų9391.2 Ų91.260%0.60451%0.507SS*.PPolyproline II helixtrans-70.3166.7176.730.4-35.6000111.5N47P14-N47 PolarHBondContact O-ND2 2.81Å; P14-N47 PolarHBondContact O-OD1 3.46Å
15M97.2Very high90Very high88 Ų8886.7 Ų86.743%0.43349%0.493SS..PPolyproline II helixtrans-61.9136.3163.1-172.4-137.7-7000109.2Y28 F39M15-Y28 HydrophobicContact CB-CD1 4.16Å; M15-Y28 HydrophobicContact CB-CD2 3.63Å; M15-Y28 HydrophobicContact CB-CE1 4.25Å; M15-Y28 HydrophobicContact CB-CE2 3.71Å; M15-Y28 HydrophobicContact CB-CG 3.87Å; M15-Y28 HydrophobicContact CE-CD1 4.29Å; M15-Y28 HydrophobicContact CE-CE1 3.6Å; M15-Y28 HydrophobicContact CG-CD1 3.84Å; M15-Y28 HydrophobicContact CG-CD2 4.22Å; M15-Y28 HydrophobicContact CG-CE1 4.06Å; M15-Y28 HydrophobicContact CG-CE2 4.4Å; M15-Y28 HydrophobicContact CG-CG 3.93Å; M15-F39 HydrophobicContact CE-CB 3.96Å; M15-F39 HydrophobicContact CG-CB 3.98Å; M15-F39 HydrophobicContact CG-CD1 4.34Å; M15-F39 HydrophobicContact CG-CD2 3.49Å; M15-F39 VanDerWaalsContact CG-CD2 3.49Å; M15-F39 HydrophobicContact CG-CE2 4Å; M15-F39 HydrophobicContact CG-CG 3.68Å; M15-F39 HydrophobicContact SD-CB 3.81Å; M15-F39 HydrophobicContact SD-CD2 3.78Å; M15-F39 HydrophobicContact SD-CG 4.05Å
16D97.6Very high92.3Very high64 Ų6482.3 Ų82.334%0.34247%0.469SS..  trans-141.4108.8177-170.8-9.9000110.9G18 G46 N47D16-G18 VanDerWaalsContact C-N 3.26Å; D16-G18 PolarHBondContact O-N 3.2Å; D16-G18 PolarHBondContact OD1-N 3.41Å; D16-G46 VanDerWaalsContact CG-CA 3.48Å; D16-G46 VanDerWaalsContact OD2-CA 3.32Å; D16-G46 WeakPolarHBondContact OD2-CA 3.22Å; D16-N47 HydrophobicContact CB-CB 4.47Å; D16-N47 WeakPolarHBondContact CB-ND2 2.82Å
17A97.3Very high94.3Very high43 Ų4381.5 Ų81.536%0.35544%0.443SS..  trans-73.3-18.7178.200000112.7G42A17-G42 VanDerWaalsContact O-CA 3.26Å; A17-G42 WeakPolarHBondContact O-CA 3.36Å; A17-G42 PolarHBondContact O-N 3.07Å
18G96.5Very high95.9Very high23 Ų2373.9 Ų73.924%0.23741%0.41CS..  trans67.3176.9-170.600000113.5D16D16-G18 VanDerWaalsContact C-N 3.26Å; D16-G18 PolarHBondContact O-N 3.2Å; D16-G18 PolarHBondContact OD1-N 3.41Å
19P96.9Very high96.7Very high84 Ų8466.8 Ų66.855%0.54538%0.379SS..SBendtrans-90.4-8.9-17435.5-36.1000114.2Q45P19-Q45 VanDerWaalsContact CG-CD 3.44Å; P19-Q45 HydrophobicContact CG-CG 4.12Å
20C97.6Very high96.9Very high58 Ų5864.8 Ų64.839%0.39237%0.368SS..  trans-79.4165-179.5-73.30000112G42 C44C20-G42 CarbonylContact C-O 3.32Å; C20-G42 WeakPolarHBondContact CB-O 3.37Å; C20-G42 WeakPolarHBondContact O-CA 3.23Å; C20-C44 HydrophobicContact CB-CB 3.79Å; C20-C44 WeakPolarHBondContact CB-SG 3.3Å; C20-C44 WeakPolarHBondContact SG-CB 3.43Å; C20-C44 CovalentContact SG-SG 2.01Å; C20-C44 PolarHBondContact SG-SG 2.85Å
21M96.1Very high96.9Very high193 Ų19366.9 Ų66.995%0.95138%0.375SS*.  trans-111.617.6-170.8-60.3-174.8-70.300114G42M21-G42 PolarHBondContact N-O 3.08Å
22A96.3Very high96.8Very high48 Ų4875 Ų7540%0.39741%0.412SS..  trans-68.7152.5168.900000109.8V24 Y41 G42A22-V24 HydrophobicContact CB-CG2 4.04Å; A22-Y41 VanDerWaalsContact O-O 3.11Å; A22-G42 WeakPolarHBondContact CA-O 3.4Å; A22-G42 WeakPolarHBondContact CB-O 3.48Å; A22-G42 PolarHBondContact N-O 2.83Å; A22-G42 VanDerWaalsContact O-CA 3.27Å; A22-G42 WeakPolarHBondContact O-CA 3.34Å
23A96.6Very high96.7Very high88 Ų8871.7 Ų71.773%0.72740%0.403SS*.  trans-109.685173.700000108.8T40A23-T40 HydrophobicContact CB-CG2 4.05Å
24V97.2Very high96.5Very high51 Ų5176.3 Ų76.331%0.30942%0.423SS..EExtended strand (participates in β ladder)trans-106.9116.6-180-171.60000109.5A22 R26 Y41A22-V24 HydrophobicContact CB-CG2 4.04Å; V24-R26 HydrophobicContact CG1-CG 4.07Å; V24-R26 PolarHBondContact O-N 3.34Å; V24-Y41 HydrophobicContact CB-CD1 4.42Å; V24-Y41 WeakPolarHBondContact CB-O 3.46Å; V24-Y41 PolarHBondContact N-O 2.88Å; V24-Y41 VanDerWaalsContact N-O 3.07Å; V24-Y41 PolarHBondContact O-N 3.16Å
25D97.9Very high96.4Very high110 Ų11075.6 Ų75.659%0.58841%0.414SS*.EExtended strand (participates in β ladder)trans-65.4116.7174.1-74.2-33.7000110.6Q38D25-Q38 PolarHBondContact OD1-NE2 2.55Å
26R98.1Very high96.3Very high90 Ų9071.6 Ų71.634%0.3440%0.395SS..EExtended strand (participates in β ladder)trans-135167.3179.2-67.3-63.2-173.4105.7-5110.1V24 Q38 F39 Y41 N50V24-R26 HydrophobicContact CG1-CG 4.07Å; V24-R26 PolarHBondContact O-N 3.34Å; R26-Q38 CarbonylContact O-C 3.2Å; R26-Q38 VanDerWaalsContact O-CA 3.29Å; R26-Q38 WeakPolarHBondContact O-CA 3.23Å; R26-F39 HydrophobicContact CB-CD1 4Å; R26-F39 HydrophobicContact CB-CE1 3.44Å; R26-F39 VanDerWaalsContact CB-CE1 3.44Å; R26-F39 HydrophobicContact CB-CZ 3.88Å; R26-F39 PolarHBondContact N-O 3.12Å; R26-F39 WeakPolarHBondContact O-CD1 3.36Å; R26-F39 PolarHBondContact O-N 2.85Å; R26-F39 VanDerWaalsContact O-O 3.1Å; R26-Y41 HydrophobicContact CG-CD1 4.35Å; R26-Y41 HydrophobicContact CG-CG 4.34Å; R26-N50 WeakPolarHBondContact CB-OD1 3.44Å; R26-N50 WeakPolarHBondContact CD-OD1 3.25Å; R26-N50 WeakPolarHBondContact CG-OD1 3.26Å; R26-N50 PolarHBondContact NH1-OD1 2.79Å
27W98.3Very high96.3Very high53 Ų5371.6 Ų71.620%0.20139%0.393CS..EExtended strand (participates in β ladder)trans-120.1141.3178.3-68.468.2000109.8C36 Q37 Q38 F51 K53 C56W27-C36 HydrophobicContact CE3-CB 3.93Å; W27-C36 WeakPolarHBondContact CZ3-O 2.98Å; W27-Q37 VanDerWaalsContact CA-O 3.29Å; W27-Q37 WeakPolarHBondContact CA-O 3.45Å; W27-Q38 HydrophobicContact CD2-CB 4.32Å; W27-Q38 HydrophobicContact CH2-CB 4.46Å; W27-Q38 HydrophobicContact CZ2-CB 4.06Å; W27-F51 PolarHBondContact N-O 2.86Å; W27-F51 PolarHBondContact O-N 3.47Å; W27-K53 VanDerWaalsContact CD1-N 3.33Å; W27-K53 HydrophobicContact CD2-CB 3.68Å; W27-K53 HydrophobicContact CD2-CD 4.43Å; W27-K53 HydrophobicContact CD2-CG 3.78Å; W27-K53 HydrophobicContact CE3-CB 4.29Å; W27-K53 HydrophobicContact CE3-CD 4.45Å; W27-K53 HydrophobicContact CE3-CG 3.88Å; W27-K53 VanDerWaalsContact CG-CA 3.45Å; W27-K53 HydrophobicContact CG-CB 3.88Å; W27-K53 HydrophobicContact CG-CG 4.44Å; W27-K53 HydrophobicContact CH2-CD 3.67Å; W27-K53 HydrophobicContact CH2-CG 4.01Å; W27-K53 HydrophobicContact CZ2-CB 4.1Å; W27-K53 HydrophobicContact CZ2-CD 3.62Å; W27-K53 HydrophobicContact CZ2-CG 3.92Å; W27-K53 HydrophobicContact CZ3-CD 4.08Å; W27-K53 HydrophobicContact CZ3-CG 3.97Å; W27-C56 HydrophobicContact CB-CB 4.05Å
28Y98Very high96.4Very high24 Ų2474.5 Ų74.59%0.09440%0.399CS..EExtended strand (participates in β ladder)trans-128.4151.3172.281.2-74.5000108.8M15 N30 C36 Q37 F39 N49 C56M15-Y28 HydrophobicContact CB-CD1 4.16Å; M15-Y28 HydrophobicContact CB-CD2 3.63Å; M15-Y28 HydrophobicContact CB-CE1 4.25Å; M15-Y28 HydrophobicContact CB-CE2 3.71Å; M15-Y28 HydrophobicContact CB-CG 3.87Å; M15-Y28 HydrophobicContact CE-CD1 4.29Å; M15-Y28 HydrophobicContact CE-CE1 3.6Å; M15-Y28 HydrophobicContact CG-CD1 3.84Å; M15-Y28 HydrophobicContact CG-CD2 4.22Å; M15-Y28 HydrophobicContact CG-CE1 4.06Å; M15-Y28 HydrophobicContact CG-CE2 4.4Å; M15-Y28 HydrophobicContact CG-CG 3.93Å; Y28-N30 HydrophobicContact CD2-CB 4.45Å; Y28-N30 HydrophobicContact CE2-CB 3.64Å; Y28-N30 PolarHBondContact O-N 2.81Å; Y28-N30 PolarHBondContact OH-ND2 2.73Å; Y28-N30 VanDerWaalsContact OH-ND2 3.14Å; Y28-C36 WeakPolarHBondContact O-CA 3.35Å; Y28-Q37 HydrophobicContact CD1-CB 4.25Å; Y28-Q37 VanDerWaalsContact CD1-O 3.26Å; Y28-Q37 WeakPolarHBondContact CD1-O 3.34Å; Y28-Q37 HydrophobicContact CE1-CB 3.65Å; Y28-Q37 PolarHBondContact N-O 3.32Å; Y28-Q37 PolarHBondContact O-N 2.75Å; Y28-Q37 PolarHBondContact OH-OE1 2.82Å; Y28-F39 HydrophobicContact CD1-CB 4.04Å; Y28-F39 AromaticContact CD1-CD1 3.75Å; Y28-F39 HydrophobicContact CD1-CD1 3.75Å; Y28-F39 HydrophobicContact CD1-CE1 4.5Å; Y28-F39 HydrophobicContact CD1-CG 4.07Å; Y28-F39 HydrophobicContact CE1-CB 4.29Å; Y28-F39 HydrophobicContact CG-CD1 4.29Å; Y28-N49 WeakPolarHBondContact CA-OD1 3Å; Y28-N49 WeakPolarHBondContact CB-O 3.25Å; Y28-C56 VanDerWaalsContact C-SG 3.59Å
29Y97.6Very high96.5Very high14 Ų1474 Ų746%0.05539%0.39CS..EExtended strand (participates in β ladder)trans-82.2115.6171.8-177.5-112.4000110C11 Q31 K34 N49 C60 L61C11-Y29 HydrophobicContact CB-CD1 4.01Å; C11-Y29 VanDerWaalsContact O-CD1 3.28Å; C11-Y29 WeakPolarHBondContact O-CD1 3.36Å; Y29-Q31 HydrophobicContact CD1-CG 4.08Å; Y29-Q31 HydrophobicContact CE1-CG 4.16Å; Y29-Q31 PolarHBondContact O-N 2.77Å; Y29-K34 VanDerWaalsContact CE2-C 3.47Å; Y29-K34 WeakPolarHBondContact OH-CD 3.28Å; Y29-N49 PolarHBondContact N-OD1 2.02Å; Y29-N49 PolarHBondContact O-ND2 3.03Å; Y29-C60 VanDerWaalsContact CB-CB 3.48Å; Y29-C60 HydrophobicContact CD1-CB 3.93Å; Y29-C60 HydrophobicContact CD2-CB 3.52Å; Y29-C60 HydrophobicContact CE1-CB 4.48Å; Y29-C60 HydrophobicContact CE2-CB 4.17Å; Y29-C60 HydrophobicContact CG-CB 3.36Å; Y29-L61 HydrophobicContact CD2-CD2 4.34Å; Y29-L61 HydrophobicContact CE2-CD2 3.9Å
30N96.8Very high96.5Very high23 Ų2373.8 Ų73.812%0.12339%0.388CS..EExtended strand (participates in β ladder)trans-86.5109.4175.4-178.8-28.7000109.2Y28 E32 T33 K34 D35 Q37Y28-N30 HydrophobicContact CD2-CB 4.45Å; Y28-N30 HydrophobicContact CE2-CB 3.64Å; Y28-N30 PolarHBondContact O-N 2.81Å; Y28-N30 PolarHBondContact OH-ND2 2.73Å; Y28-N30 VanDerWaalsContact OH-ND2 3.14Å; N30-E32 PolarHBondContact O-N 3.09Å; N30-E32 VanDerWaalsContact OD1-CB 3.31Å; N30-E32 WeakPolarHBondContact OD1-CB 3.36Å; N30-E32 PolarHBondContact OD1-N 3.16Å; N30-T33 WeakPolarHBondContact CB-OG1 3.35Å; N30-T33 PolarHBondContact O-N 3.43Å; N30-T33 PolarHBondContact OD1-N 3.24Å; N30-K34 WeakPolarHBondContact O-CA 3.47Å; N30-K34 PolarHBondContact O-N 2.81Å; N30-D35 PolarHBondContact N-O 3.13Å; N30-D35 PolarHBondContact O-N 3.28Å; N30-Q37 HydrophobicContact CB-CG 4.18Å; N30-Q37 PolarHBondContact ND2-NE2 3.22Å; N30-Q37 PolarHBondContact ND2-OE1 3.21Å
31Q93.7Very high96.5Very high81 Ų8172.5 Ų72.538%0.37938%0.375SS..THydrogen-bonded Turntrans-67.4-20.6-177.2-68.5-179.478.400114.6C11 K12 Y29 K34C11-Q31 WeakPolarHBondContact O-CG 3.14Å; K12-Q31 PolarHBondContact O-NE2 3.47Å; Y29-Q31 HydrophobicContact CD1-CG 4.08Å; Y29-Q31 HydrophobicContact CE1-CG 4.16Å; Y29-Q31 PolarHBondContact O-N 2.77Å; Q31-K34 WeakPolarHBondContact O-CD 3.46Å; Q31-K34 WeakPolarHBondContact O-CE 2.71Å; Q31-K34 PolarHBondContact O-NZ 3.37Å
32E93.6Very high96.6Very high178 Ų17863.5 Ų63.583%0.83233%0.332SS*.THydrogen-bonded Turntrans-78.1-50.1177.6-175.6176.6-173.800110N30 K34N30-E32 PolarHBondContact O-N 3.09Å; N30-E32 VanDerWaalsContact OD1-CB 3.31Å; N30-E32 WeakPolarHBondContact OD1-CB 3.36Å; N30-E32 PolarHBondContact OD1-N 3.16Å; E32-K34 VanDerWaalsContact C-N 3.33Å
33T94.3Very high96.5Very high72 Ų7263.1 Ų63.144%0.44233%0.333SS..THydrogen-bonded Turntrans-81.2-12.3178.364.30000114N30 D35 Q37N30-T33 WeakPolarHBondContact CB-OG1 3.35Å; N30-T33 PolarHBondContact O-N 3.43Å; N30-T33 PolarHBondContact OD1-N 3.24Å; T33-D35 PolarHBondContact O-N 2.77Å; T33-Q37 PolarHBondContact OG1-NE2 2.03Å
34K92.1Very high96.5Very high124 Ų12460.5 Ų60.554%0.53931%0.309SS..THydrogen-bonded Turntrans55.635.8-173-57.4-63.8-178-159.10113.1Y29 N30 Q31 E32 L61Y29-K34 VanDerWaalsContact CE2-C 3.47Å; Y29-K34 WeakPolarHBondContact OH-CD 3.28Å; N30-K34 WeakPolarHBondContact O-CA 3.47Å; N30-K34 PolarHBondContact O-N 2.81Å; Q31-K34 WeakPolarHBondContact O-CD 3.46Å; Q31-K34 WeakPolarHBondContact O-CE 2.71Å; Q31-K34 PolarHBondContact O-NZ 3.37Å; E32-K34 VanDerWaalsContact C-N 3.33Å; K34-L61 WeakPolarHBondContact O-CD2 3.19Å
35D94.3Very high96.4Very high79 Ų7965.1 Ų65.142%0.42233%0.327SS..EExtended strand (participates in β ladder)trans-139.3158.6-177.5-160.99.6000111.9N30 T33N30-D35 PolarHBondContact N-O 3.13Å; N30-D35 PolarHBondContact O-N 3.28Å; T33-D35 PolarHBondContact O-N 2.77Å
36C96.5Very high96.2Very high4 Ų461.3 Ų61.33%0.02731%0.313CS..EExtended strand (participates in β ladder)trans-80.6125.8171.9-730000109.6W27 Y28 C56 E57W27-C36 HydrophobicContact CE3-CB 3.93Å; W27-C36 WeakPolarHBondContact CZ3-O 2.98Å; Y28-C36 WeakPolarHBondContact O-CA 3.35Å; C36-C56 HydrophobicContact CB-CB 3.81Å; C36-C56 WeakPolarHBondContact CB-SG 3.28Å; C36-C56 WeakPolarHBondContact SG-CB 2.99Å; C36-C56 PolarHBondContact SG-O 2.82Å; C36-C56 CovalentContact SG-SG 2.03Å; C36-C56 PolarHBondContact SG-SG 3.25Å; C36-E57 HydrophobicContact CB-CG 4.24Å; C36-E57 PolarHBondContact SG-N 3.31Å; C36-E57 VanDerWaalsContact SG-N 3.36Å
37Q97.8Very high96.1Very high63 Ų6358.8 Ų58.829%0.29431%0.307SS..EExtended strand (participates in β ladder)trans-123.6144.2-179-65.7-177.8-8.100110.6W27 Y28 N30 T33W27-Q37 VanDerWaalsContact CA-O 3.29Å; W27-Q37 WeakPolarHBondContact CA-O 3.45Å; Y28-Q37 HydrophobicContact CD1-CB 4.25Å; Y28-Q37 VanDerWaalsContact CD1-O 3.26Å; Y28-Q37 WeakPolarHBondContact CD1-O 3.34Å; Y28-Q37 HydrophobicContact CE1-CB 3.65Å; Y28-Q37 PolarHBondContact N-O 3.32Å; Y28-Q37 PolarHBondContact O-N 2.75Å; Y28-Q37 PolarHBondContact OH-OE1 2.82Å; N30-Q37 HydrophobicContact CB-CG 4.18Å; N30-Q37 PolarHBondContact ND2-NE2 3.22Å; N30-Q37 PolarHBondContact ND2-OE1 3.21Å; T33-Q37 PolarHBondContact OG1-NE2 2.03Å
38Q98.3Very high96Very high105 Ų10560.4 Ų60.449%0.49132%0.316SS..EExtended strand (participates in β ladder)trans-72.7142.6174.8-174.7174.5-12.700110.6D25 R26 W27D25-Q38 PolarHBondContact OD1-NE2 2.55Å; R26-Q38 CarbonylContact O-C 3.2Å; R26-Q38 VanDerWaalsContact O-CA 3.29Å; R26-Q38 WeakPolarHBondContact O-CA 3.23Å; W27-Q38 HydrophobicContact CD2-CB 4.32Å; W27-Q38 HydrophobicContact CH2-CB 4.46Å; W27-Q38 HydrophobicContact CZ2-CB 4.06Å
39F97.9Very high96Very high12 Ų1259.3 Ų59.35%0.05331%0.312CS..EExtended strand (participates in β ladder)trans-145.7161.2170.679.6-69.9000110.7M15 R26 Y28 Y41 N50M15-F39 HydrophobicContact CE-CB 3.96Å; M15-F39 HydrophobicContact CG-CB 3.98Å; M15-F39 HydrophobicContact CG-CD1 4.34Å; M15-F39 HydrophobicContact CG-CD2 3.49Å; M15-F39 VanDerWaalsContact CG-CD2 3.49Å; M15-F39 HydrophobicContact CG-CE2 4Å; M15-F39 HydrophobicContact CG-CG 3.68Å; M15-F39 HydrophobicContact SD-CB 3.81Å; M15-F39 HydrophobicContact SD-CD2 3.78Å; M15-F39 HydrophobicContact SD-CG 4.05Å; R26-F39 HydrophobicContact CB-CD1 4Å; R26-F39 HydrophobicContact CB-CE1 3.44Å; R26-F39 VanDerWaalsContact CB-CE1 3.44Å; R26-F39 HydrophobicContact CB-CZ 3.88Å; R26-F39 PolarHBondContact N-O 3.12Å; R26-F39 WeakPolarHBondContact O-CD1 3.36Å; R26-F39 PolarHBondContact O-N 2.85Å; R26-F39 VanDerWaalsContact O-O 3.1Å; Y28-F39 HydrophobicContact CD1-CB 4.04Å; Y28-F39 AromaticContact CD1-CD1 3.75Å; Y28-F39 HydrophobicContact CD1-CD1 3.75Å; Y28-F39 HydrophobicContact CD1-CE1 4.5Å; Y28-F39 HydrophobicContact CD1-CG 4.07Å; Y28-F39 HydrophobicContact CE1-CB 4.29Å; Y28-F39 HydrophobicContact CG-CD1 4.29Å; F39-Y41 HydrophobicContact CE2-CD2 4.4Å; F39-N50 HydrophobicContact CZ-CB 4.17Å
40T98.1Very high96Very high80 Ų8059.8 Ų59.849%0.49132%0.315SS..EExtended strand (participates in β ladder)trans-90.1111.7175.7-53.20000109.8A23A23-T40 HydrophobicContact CB-CG2 4.05Å
41Y97.9Very high96Very high30 Ų3059 Ų5912%0.11831%0.311CS..EExtended strand (participates in β ladder)trans-88.5129173.9175.3-120.4000111A22 V24 R26 F39 G43 C44 Q45 N50A22-Y41 VanDerWaalsContact O-O 3.11Å; V24-Y41 HydrophobicContact CB-CD1 4.42Å; V24-Y41 WeakPolarHBondContact CB-O 3.46Å; V24-Y41 PolarHBondContact N-O 2.88Å; V24-Y41 VanDerWaalsContact N-O 3.07Å; V24-Y41 PolarHBondContact O-N 3.16Å; R26-Y41 HydrophobicContact CG-CD1 4.35Å; R26-Y41 HydrophobicContact CG-CG 4.34Å; F39-Y41 HydrophobicContact CE2-CD2 4.4Å; Y41-G43 VanDerWaalsContact CE1-CA 3.41Å; Y41-G43 PolarHBondContact O-N 3.5Å; Y41-G43 VanDerWaalsContact O-N 3.09Å; Y41-C44 WeakPolarHBondContact OH-CA 3.16Å; Y41-C44 PolarHBondContact OH-N 2.84Å; Y41-C44 PolarHBondContact OH-O 2.72Å; Y41-Q45 WeakPolarHBondContact CE2-O 3.19Å; Y41-Q45 PolarHBondContact OH-O 3.34Å; Y41-N50 WeakPolarHBondContact CD2-ND2 3.22Å
42G97.3Very high96.1Very high5 Ų557.6 Ų57.65%0.05231%0.31CS..  trans-65-9.1-177.800000115.2A17 C20 M21 A22A17-G42 VanDerWaalsContact O-CA 3.26Å; A17-G42 WeakPolarHBondContact O-CA 3.36Å; A17-G42 PolarHBondContact O-N 3.07Å; C20-G42 CarbonylContact C-O 3.32Å; C20-G42 WeakPolarHBondContact CB-O 3.37Å; C20-G42 WeakPolarHBondContact O-CA 3.23Å; M21-G42 PolarHBondContact N-O 3.08Å; A22-G42 WeakPolarHBondContact CA-O 3.4Å; A22-G42 WeakPolarHBondContact CB-O 3.48Å; A22-G42 PolarHBondContact N-O 2.83Å; A22-G42 VanDerWaalsContact O-CA 3.27Å; A22-G42 WeakPolarHBondContact O-CA 3.34Å
43G95.2Very high96.1Very high40 Ų4053.8 Ų53.841%0.41229%0.291SS..SBendtrans90-1.6175.400000115.3Y41Y41-G43 VanDerWaalsContact CE1-CA 3.41Å; Y41-G43 PolarHBondContact O-N 3.5Å; Y41-G43 VanDerWaalsContact O-N 3.09Å
44C96.7Very high95.9Very high33 Ų3355.1 Ų55.122%0.22329%0.292CS..SBendtrans-149.1160.3172.682.50000112C20 Y41C20-C44 HydrophobicContact CB-CB 3.79Å; C20-C44 WeakPolarHBondContact CB-SG 3.3Å; C20-C44 WeakPolarHBondContact SG-CB 3.43Å; C20-C44 CovalentContact SG-SG 2.01Å; C20-C44 PolarHBondContact SG-SG 2.85Å; Y41-C44 WeakPolarHBondContact OH-CA 3.16Å; Y41-C44 PolarHBondContact OH-N 2.84Å; Y41-C44 PolarHBondContact OH-O 2.72Å
45Q94Very high96Very high148 Ų14853.1 Ų53.169%0.69228%0.284SS*.SBendtrans53.3-139.8-174.8-52.7-175.46.500111.3P19 Y41P19-Q45 VanDerWaalsContact CG-CD 3.44Å; P19-Q45 HydrophobicContact CG-CG 4.12Å; Y41-Q45 WeakPolarHBondContact CE2-O 3.19Å; Y41-Q45 PolarHBondContact OH-O 3.34Å
46G93.2Very high96Very high29 Ų2949.3 Ų49.330%0.29926%0.264SS..  trans84.2-162.1-173.500000112.5D16D16-G46 VanDerWaalsContact CG-CA 3.48Å; D16-G46 VanDerWaalsContact OD2-CA 3.32Å; D16-G46 WeakPolarHBondContact OD2-CA 3.22Å
47N96.4Very high95.7Very high38 Ų3851 Ų5120%0.20327%0.272CS..  trans-135.9-178.8-179.277.241.6000111.5Q13 P14 D16 N49Q13-N47 PolarHBondContact OE1-OD1 3.34Å; P14-N47 PolarHBondContact O-ND2 2.81Å; P14-N47 PolarHBondContact O-OD1 3.46Å; D16-N47 HydrophobicContact CB-CB 4.47Å; D16-N47 WeakPolarHBondContact CB-ND2 2.82Å; N47-N49 VanDerWaalsContact C-N 3.26Å; N47-N49 PolarHBondContact O-N 2.95Å; N47-N49 VanDerWaalsContact OD1-CB 3.3Å; N47-N49 WeakPolarHBondContact OD1-CB 2.95Å; N47-N49 PolarHBondContact OD1-N 3.37Å
48E96.4Very high95.1Very high87 Ų8751.1 Ų51.141%0.40727%0.272SS..SBendtrans-75.9-9.8-172.3-64.7179.4132.600113.7P10 Q13 N50 F51P10-E48 HydrophobicContact CB-CB 3.79Å; P10-E48 HydrophobicContact CG-CB 3.81Å; Q13-E48 PolarHBondContact NE2-OE2 3.23Å; E48-N50 PolarHBondContact O-N 3.1Å; E48-F51 WeakPolarHBondContact O-CE1 3.35Å; E48-F51 WeakPolarHBondContact O-CZ 3.48Å
49N97.5Very high94.7Very high0 Ų051 Ų510%027%0.27CS..  trans-76.657.4171.9-160.51000111.2P10 Q13 Y28 Y29 N47 F51P10-N49 VanDerWaalsContact O-CB 3.24Å; P10-N49 WeakPolarHBondContact O-CB 3.04Å; Q13-N49 HydrophobicContact CB-CB 4.05Å; Q13-N49 PolarHBondContact O-ND2 2.78Å; Y28-N49 WeakPolarHBondContact CA-OD1 3Å; Y28-N49 WeakPolarHBondContact CB-O 3.25Å; Y29-N49 PolarHBondContact N-OD1 2.02Å; Y29-N49 PolarHBondContact O-ND2 3.03Å; N47-N49 VanDerWaalsContact C-N 3.26Å; N47-N49 PolarHBondContact O-N 2.95Å; N47-N49 VanDerWaalsContact OD1-CB 3.3Å; N47-N49 WeakPolarHBondContact OD1-CB 2.95Å; N47-N49 PolarHBondContact OD1-N 3.37Å; N49-F51 VanDerWaalsContact OD1-CE2 3.27Å; N49-F51 WeakPolarHBondContact OD1-CE2 3.45Å
50N97.8Very high94.5Very high24 Ų2450.4 Ų50.413%0.12827%0.267CS..  trans-149.1107-173.4-177.6-28.1000108.7R26 F39 Y41 E48R26-N50 WeakPolarHBondContact CB-OD1 3.44Å; R26-N50 WeakPolarHBondContact CD-OD1 3.25Å; R26-N50 WeakPolarHBondContact CG-OD1 3.26Å; R26-N50 PolarHBondContact NH1-OD1 2.79Å; F39-N50 HydrophobicContact CZ-CB 4.17Å; Y41-N50 WeakPolarHBondContact CD2-ND2 3.22Å; E48-N50 PolarHBondContact O-N 3.1Å
51F97Very high94.1Very high8 Ų847.8 Ų47.84%0.03525%0.25CS..BIsolated β-bridgetrans-138166.8-166.6-52.8-66.3000111.2P10 W27 E48 N49 E55 C56 K59P10-F51 HydrophobicContact CB-CE1 4.33Å; P10-F51 HydrophobicContact CB-CZ 3.65Å; W27-F51 PolarHBondContact N-O 2.86Å; W27-F51 PolarHBondContact O-N 3.47Å; E48-F51 WeakPolarHBondContact O-CE1 3.35Å; E48-F51 WeakPolarHBondContact O-CZ 3.48Å; N49-F51 VanDerWaalsContact OD1-CE2 3.27Å; N49-F51 WeakPolarHBondContact OD1-CE2 3.45Å; F51-E55 HydrophobicContact CB-CB 3.89Å; F51-E55 HydrophobicContact CD1-CB 4.32Å; F51-E55 HydrophobicContact CG-CB 4.42Å; F51-C56 HydrophobicContact CB-CB 3.83Å; F51-C56 HydrophobicContact CD2-CB 3.69Å; F51-C56 HydrophobicContact CG-CB 4.08Å; F51-K59 HydrophobicContact CD1-CD 4.18Å; F51-K59 HydrophobicContact CE1-CD 3.78Å; F51-K59 HydrophobicContact CZ-CD 4.42Å
52S96.1Very high93.3Very high50 Ų5051.5 Ų51.535%0.3527%0.272SS..  trans-65.9162.8148.564.30000110.4Q54 E55 C56S52-Q54 VanDerWaalsContact C-N 3.3Å; S52-Q54 PolarHBondContact O-N 2.82Å; S52-E55 WeakPolarHBondContact CB-OE2 3.5Å; S52-E55 PolarHBondContact N-OE2 2.77Å; S52-E55 PolarHBondContact O-N 2.03Å; S52-E55 WeakPolarHBondContact OG-CB 3.46Å; S52-E55 VanDerWaalsContact OG-CD 3.3Å; S52-E55 WeakPolarHBondContact OG-CG 3.32Å; S52-E55 PolarHBondContact OG-N 3.01Å; S52-E55 PolarHBondContact OG-OE2 2.92Å; S52-C56 PolarHBondContact O-N 2.81Å
53K94.4Very high92.1Very high99 Ų9956.7 Ų56.743%0.4330%0.295SS..Hα-helixtrans-50.9-53.1176.5-176.1175.5178.9168.60111.7W27 E55 C56 E57W27-K53 VanDerWaalsContact CD1-N 3.33Å; W27-K53 HydrophobicContact CD2-CB 3.68Å; W27-K53 HydrophobicContact CD2-CD 4.43Å; W27-K53 HydrophobicContact CD2-CG 3.78Å; W27-K53 HydrophobicContact CE3-CB 4.29Å; W27-K53 HydrophobicContact CE3-CD 4.45Å; W27-K53 HydrophobicContact CE3-CG 3.88Å; W27-K53 VanDerWaalsContact CG-CA 3.45Å; W27-K53 HydrophobicContact CG-CB 3.88Å; W27-K53 HydrophobicContact CG-CG 4.44Å; W27-K53 HydrophobicContact CH2-CD 3.67Å; W27-K53 HydrophobicContact CH2-CG 4.01Å; W27-K53 HydrophobicContact CZ2-CB 4.1Å; W27-K53 HydrophobicContact CZ2-CD 3.62Å; W27-K53 HydrophobicContact CZ2-CG 3.92Å; W27-K53 HydrophobicContact CZ3-CD 4.08Å; W27-K53 HydrophobicContact CZ3-CG 3.97Å; K53-E55 PolarHBondContact O-N 2.79Å; K53-C56 WeakPolarHBondContact O-CB 3.21Å; K53-C56 PolarHBondContact O-N 2.9Å; K53-E57 WeakPolarHBondContact CE-OE1 3.3Å; K53-E57 HydrophobicContact CG-CG 4.48Å; K53-E57 IonicContact NZ-OE1 2.73Å; K53-E57 WeakPolarHBondContact O-CG 3.32Å; K53-E57 PolarHBondContact O-N 2.9Å
54Q90.1Very high91.1Very high99 Ų9955.4 Ų55.446%0.46328%0.279SS..Hα-helixtrans-60.6-46.2-177176.6-176.3-22.400112S52 C56 E57 E58 P73S52-Q54 VanDerWaalsContact C-N 3.3Å; S52-Q54 PolarHBondContact O-N 2.82Å; Q54-C56 VanDerWaalsContact C-N 3.32Å; Q54-C56 PolarHBondContact O-N 3.24Å; Q54-E57 PolarHBondContact O-N 2.89Å; Q54-E58 WeakPolarHBondContact CG-OE1 3.37Å; Q54-E58 PolarHBondContact NE2-OE1 2.88Å; Q54-E58 WeakPolarHBondContact O-CG 3.19Å; Q54-E58 PolarHBondContact O-N 2.91Å; Q54-P73 HydrophobicContact CG-CB 4.33Å
55E92.4Very high90Very high82 Ų8258.1 Ų58.138%0.38329%0.287SS..Hα-helixtrans-63.6-37.9177.4-74.7170.4126.900112.4F51 S52 K53 K59F51-E55 HydrophobicContact CB-CB 3.89Å; F51-E55 HydrophobicContact CD1-CB 4.32Å; F51-E55 HydrophobicContact CG-CB 4.42Å; S52-E55 WeakPolarHBondContact CB-OE2 3.5Å; S52-E55 PolarHBondContact N-OE2 2.77Å; S52-E55 PolarHBondContact O-N 2.03Å; S52-E55 WeakPolarHBondContact OG-CB 3.46Å; S52-E55 VanDerWaalsContact OG-CD 3.3Å; S52-E55 WeakPolarHBondContact OG-CG 3.32Å; S52-E55 PolarHBondContact OG-N 3.01Å; S52-E55 PolarHBondContact OG-OE2 2.92Å; K53-E55 PolarHBondContact O-N 2.79Å; E55-K59 WeakPolarHBondContact O-CB 2.98Å; E55-K59 VanDerWaalsContact O-CG 3.25Å; E55-K59 WeakPolarHBondContact O-CG 3.37Å; E55-K59 PolarHBondContact O-N 3.48Å
56C94.7Very high89Confident0 Ų055.1 Ų55.10%028%0.282CS..Hα-helixtrans-61.3-50.1175-178.60000110.2W27 Y28 C36 F51 S52 K53 Q54 E58 K59 C60W27-C56 HydrophobicContact CB-CB 4.05Å; Y28-C56 VanDerWaalsContact C-SG 3.59Å; C36-C56 HydrophobicContact CB-CB 3.81Å; C36-C56 WeakPolarHBondContact CB-SG 3.28Å; C36-C56 WeakPolarHBondContact SG-CB 2.99Å; C36-C56 PolarHBondContact SG-O 2.82Å; C36-C56 CovalentContact SG-SG 2.03Å; C36-C56 PolarHBondContact SG-SG 3.25Å; F51-C56 HydrophobicContact CB-CB 3.83Å; F51-C56 HydrophobicContact CD2-CB 3.69Å; F51-C56 HydrophobicContact CG-CB 4.08Å; S52-C56 PolarHBondContact O-N 2.81Å; K53-C56 WeakPolarHBondContact O-CB 3.21Å; K53-C56 PolarHBondContact O-N 2.9Å; Q54-C56 VanDerWaalsContact C-N 3.32Å; Q54-C56 PolarHBondContact O-N 3.24Å; C56-E58 PolarHBondContact O-N 2.99Å; C56-K59 PolarHBondContact O-N 3.33Å; C56-C60 WeakPolarHBondContact O-CA 3.23Å; C56-C60 VanDerWaalsContact O-CB 3.26Å; C56-C60 WeakPolarHBondContact O-CB 3.5Å; C56-C60 PolarHBondContact O-N 2.84Å
57E91.2Very high88.2Confident39 Ų3954.7 Ų54.718%0.18227%0.272CS..Hα-helixtrans-58.4-52.2-177.4-73.3-179.3176.700110.8C36 K53 Q54 K59 L61 L64C36-E57 HydrophobicContact CB-CG 4.24Å; C36-E57 PolarHBondContact SG-N 3.31Å; C36-E57 VanDerWaalsContact SG-N 3.36Å; K53-E57 WeakPolarHBondContact CE-OE1 3.3Å; K53-E57 HydrophobicContact CG-CG 4.48Å; K53-E57 IonicContact NZ-OE1 2.73Å; K53-E57 WeakPolarHBondContact O-CG 3.32Å; K53-E57 PolarHBondContact O-N 2.9Å; Q54-E57 PolarHBondContact O-N 2.89Å; E57-K59 PolarHBondContact O-N 2.67Å; E57-L61 HydrophobicContact CB-CD1 3.82Å; E57-L61 HydrophobicContact CB-CG 4.44Å; E57-L61 HydrophobicContact CG-CD1 3.7Å; E57-L61 VanDerWaalsContact O-CB 3.29Å; E57-L61 WeakPolarHBondContact O-CB 2.85Å; E57-L61 PolarHBondContact O-N 2.97Å; E57-L64 HydrophobicContact CB-CD1 3.69Å
58E85.8Confident87.6Confident66 Ų6655 Ų5531%0.30828%0.284SS..Hα-helixtrans-61.7-41.2178.6-70168.7-158.200113.2Q54 C56 P73Q54-E58 WeakPolarHBondContact CG-OE1 3.37Å; Q54-E58 PolarHBondContact NE2-OE1 2.88Å; Q54-E58 WeakPolarHBondContact O-CG 3.19Å; Q54-E58 PolarHBondContact O-N 2.91Å; C56-E58 PolarHBondContact O-N 2.99Å; E58-P73 VanDerWaalsContact CD-CD 3.5Å; E58-P73 WeakPolarHBondContact OE1-CB 3.49Å; E58-P73 WeakPolarHBondContact OE1-CD 3.39Å; E58-P73 WeakPolarHBondContact OE1-CG 3.29Å
59K89.6Confident87.2Confident101 Ų10154.5 Ų54.544%0.43928%0.283SS..Hα-helixtrans-84.9-21.4-174.6-72.3178-178.4166.80113.8C11 F51 E55 C56 E57 K65C11-K59 VanDerWaalsContact SG-C 3.56Å; C11-K59 PolarHBondContact SG-O 2.76Å; F51-K59 HydrophobicContact CD1-CD 4.18Å; F51-K59 HydrophobicContact CE1-CD 3.78Å; F51-K59 HydrophobicContact CZ-CD 4.42Å; E55-K59 WeakPolarHBondContact O-CB 2.98Å; E55-K59 VanDerWaalsContact O-CG 3.25Å; E55-K59 WeakPolarHBondContact O-CG 3.37Å; E55-K59 PolarHBondContact O-N 3.48Å; C56-K59 PolarHBondContact O-N 3.33Å; E57-K59 PolarHBondContact O-N 2.67Å; K59-K65 WeakPolarHBondContact O-CE 3.47Å; K59-K65 PolarHBondContact O-NZ 3.03Å
60C93.1Very high86.9Confident0 Ų054.7 Ų54.70%029%0.285CS..Hα-helixtrans-128.6-24.2-168.1-58.90000115.4C11 Y29 C56 D62C11-C60 VanDerWaalsContact CA-SG 3.57Å; C11-C60 HydrophobicContact CB-CB 3.68Å; C11-C60 WeakPolarHBondContact CB-SG 3.41Å; C11-C60 WeakPolarHBondContact SG-CA 3.09Å; C11-C60 WeakPolarHBondContact SG-CB 3.43Å; C11-C60 CovalentContact SG-SG 2.04Å; C11-C60 PolarHBondContact SG-SG 2.84Å; Y29-C60 VanDerWaalsContact CB-CB 3.48Å; Y29-C60 HydrophobicContact CD1-CB 3.93Å; Y29-C60 HydrophobicContact CD2-CB 3.52Å; Y29-C60 HydrophobicContact CE1-CB 4.48Å; Y29-C60 HydrophobicContact CE2-CB 4.17Å; Y29-C60 HydrophobicContact CG-CB 3.36Å; C56-C60 WeakPolarHBondContact O-CA 3.23Å; C56-C60 VanDerWaalsContact O-CB 3.26Å; C56-C60 WeakPolarHBondContact O-CB 3.5Å; C56-C60 PolarHBondContact O-N 2.84Å; C60-D62 PolarHBondContact O-N 3.04Å
61L89.6Confident86.5Confident26 Ų2654 Ų5414%0.13628%0.283CS..  trans-76.4110.6175.7-62.4178.3000110.1Y29 K34 E57 E63 L64 K65Y29-L61 HydrophobicContact CD2-CD2 4.34Å; Y29-L61 HydrophobicContact CE2-CD2 3.9Å; K34-L61 WeakPolarHBondContact O-CD2 3.19Å; E57-L61 HydrophobicContact CB-CD1 3.82Å; E57-L61 HydrophobicContact CB-CG 4.44Å; E57-L61 HydrophobicContact CG-CD1 3.7Å; E57-L61 VanDerWaalsContact O-CB 3.29Å; E57-L61 WeakPolarHBondContact O-CB 2.85Å; E57-L61 PolarHBondContact O-N 2.97Å; L61-E63 PolarHBondContact O-N 3.31Å; L61-L64 HydrophobicContact CB-CB 4.17Å; L61-L64 HydrophobicContact CB-CD1 4.12Å; L61-L64 HydrophobicContact CB-CG 4.08Å; L61-L64 HydrophobicContact CD1-CD1 3.73Å; L61-L64 HydrophobicContact CD1-CG 4.25Å; L61-L64 HydrophobicContact CG-CD1 4.46Å; L61-L64 PolarHBondContact O-N 2.9Å; L61-L64 VanDerWaalsContact O-N 3.13Å; L61-K65 WeakPolarHBondContact O-CG 3.16Å; L61-K65 PolarHBondContact O-N 3.43Å
62D80.6Confident86.2Confident107 Ų10756.9 Ų56.957%0.57230%0.297SS*.Hα-helixtrans-60-32.7179.2-71.3-27.7000112C60 K65 S66C60-D62 PolarHBondContact O-N 3.04Å; D62-K65 PolarHBondContact O-N 3.21Å; D62-K65 IonicContact OD1-NZ 2.55Å; D62-S66 WeakPolarHBondContact O-CB 2.93Å; D62-S66 PolarHBondContact O-N 2.78Å
63E71.7Confident86Confident114 Ų11455.6 Ų55.653%0.53329%0.287SS..Hα-helixtrans-58.2-55.3173.8-155.4-160.3154.500109.9L61 K65 S66 F67L61-E63 PolarHBondContact O-N 3.31Å; E63-K65 PolarHBondContact O-N 2.78Å; E63-S66 WeakPolarHBondContact O-CB 3.25Å; E63-S66 PolarHBondContact O-N 2.84Å; E63-S66 VanDerWaalsContact O-N 3.11Å; E63-S66 PolarHBondContact O-OG 3.46Å; E63-F67 HydrophobicContact CG-CE2 3.94Å; E63-F67 WeakPolarHBondContact O-CD2 3.25Å; E63-F67 WeakPolarHBondContact O-CE2 3.46Å
64L75.1Confident86Confident13 Ų1352.9 Ų52.97%0.06828%0.283CS..Hα-helixtrans-61-42.3178.7-66.8-178.9000112.6E57 L61 S66 F67 G71 P90E57-L64 HydrophobicContact CB-CD1 3.69Å; L61-L64 HydrophobicContact CB-CB 4.17Å; L61-L64 HydrophobicContact CB-CD1 4.12Å; L61-L64 HydrophobicContact CB-CG 4.08Å; L61-L64 HydrophobicContact CD1-CD1 3.73Å; L61-L64 HydrophobicContact CD1-CG 4.25Å; L61-L64 HydrophobicContact CG-CD1 4.46Å; L61-L64 PolarHBondContact O-N 2.9Å; L61-L64 VanDerWaalsContact O-N 3.13Å; L64-S66 PolarHBondContact O-N 2.02Å; L64-F67 WeakPolarHBondContact O-CB 3.28Å; L64-F67 PolarHBondContact O-N 2.77Å; L64-F67 VanDerWaalsContact O-N 3.14Å; L64-G71 WeakPolarHBondContact O-CA 2.98Å; L64-P90 HydrophobicContact CD2-CB 3.44Å; L64-P90 VanDerWaalsContact CD2-CB 3.44Å; L64-P90 HydrophobicContact CD2-CG 3.6Å
65K73.5Confident86.3Confident90 Ų9051.9 Ų51.939%0.39128%0.279SS..Hα-helixtrans-58.6-38.2175-71.5177.5-175.3167.70112.6K59 L61 D62 E63 F67 G68K59-K65 WeakPolarHBondContact O-CE 3.47Å; K59-K65 PolarHBondContact O-NZ 3.03Å; L61-K65 WeakPolarHBondContact O-CG 3.16Å; L61-K65 PolarHBondContact O-N 3.43Å; D62-K65 PolarHBondContact O-N 3.21Å; D62-K65 IonicContact OD1-NZ 2.55Å; E63-K65 PolarHBondContact O-N 2.78Å; K65-F67 PolarHBondContact O-N 3.22Å; K65-G68 PolarHBondContact O-N 2.92Å
66S73.4Confident86.5Confident86 Ų8650.3 Ų50.360%0.60128%0.28SS*.Hα-helixtrans-65.2-23.1-179.179.60000113.1D62 E63 L64 G68D62-S66 WeakPolarHBondContact O-CB 2.93Å; D62-S66 PolarHBondContact O-N 2.78Å; E63-S66 WeakPolarHBondContact O-CB 3.25Å; E63-S66 PolarHBondContact O-N 2.84Å; E63-S66 VanDerWaalsContact O-N 3.11Å; E63-S66 PolarHBondContact O-OG 3.46Å; L64-S66 PolarHBondContact O-N 2.02Å; S66-G68 VanDerWaalsContact C-N 3.27Å; S66-G68 PolarHBondContact O-N 3.37Å
67F76.5Confident86.5Confident20 Ų2051.4 Ų51.49%0.08829%0.291CS..THydrogen-bonded Turntrans-76.1-9.7174.1-70.6-88.8000113.5E63 L64 K65 I69 C70 G71 F88 P90 L124E63-F67 HydrophobicContact CG-CE2 3.94Å; E63-F67 WeakPolarHBondContact O-CD2 3.25Å; E63-F67 WeakPolarHBondContact O-CE2 3.46Å; L64-F67 WeakPolarHBondContact O-CB 3.28Å; L64-F67 PolarHBondContact O-N 2.77Å; L64-F67 VanDerWaalsContact O-N 3.14Å; K65-F67 PolarHBondContact O-N 3.22Å; F67-I69 PolarHBondContact O-N 2.79Å; F67-C70 HydrophobicContact CB-CB 4.13Å; F67-C70 WeakPolarHBondContact O-CB 3.48Å; F67-C70 PolarHBondContact O-N 2.89Å; F67-G71 VanDerWaalsContact CB-N 3.33Å; F67-F88 HydrophobicContact CD1-CD1 4.39Å; F67-F88 AromaticContact CD1-CE1 3.64Å; F67-F88 HydrophobicContact CD1-CE1 3.64Å; F67-F88 HydrophobicContact CD1-CZ 4.49Å; F67-F88 AromaticContact CE1-CE1 3.66Å; F67-F88 HydrophobicContact CE1-CE1 3.66Å; F67-F88 HydrophobicContact CE1-CZ 4.18Å; F67-P90 HydrophobicContact CD2-CB 4.01Å; F67-P90 HydrophobicContact CD2-CG 4.37Å; F67-P90 HydrophobicContact CE2-CB 3.95Å; F67-P90 HydrophobicContact CG-CB 4.39Å; F67-P90 HydrophobicContact CG-CG 4.41Å; F67-P90 HydrophobicContact CZ-CB 4.26Å; F67-L124 HydrophobicContact CD1-CD1 3.22Å; F67-L124 HydrophobicContact CD1-CD2 4.09Å; F67-L124 HydrophobicContact CD1-CG 4.26Å; F67-L124 HydrophobicContact CE1-CD1 3.21Å; F67-L124 HydrophobicContact CE1-CG 4.47Å; F67-L124 HydrophobicContact CG-CD1 4.46Å; F67-L124 HydrophobicContact CZ-CD1 4.46Å
68G83.6Confident86.7Confident43 Ų4357.1 Ų57.144%0.44332%0.323SS..G310 helixtrans58-125.3179.600000112.2K65 S66 C70 G71K65-G68 PolarHBondContact O-N 2.92Å; S66-G68 VanDerWaalsContact C-N 3.27Å; S66-G68 PolarHBondContact O-N 3.37Å; G68-C70 PolarHBondContact O-N 2.75Å; G68-G71 PolarHBondContact O-N 3.15Å
69I88.3Confident87.3Confident77 Ų7756.8 Ų56.840%0.39533%0.327SS..G310 helixtrans-52.1-38.7175.3-67.9170.9000110.9F67 G71 Q72 S107 N108 F110F67-I69 PolarHBondContact O-N 2.79Å; I69-G71 PolarHBondContact O-N 3.42Å; I69-Q72 VanDerWaalsContact O-CB 3.3Å; I69-Q72 WeakPolarHBondContact O-CB 3.28Å; I69-Q72 WeakPolarHBondContact O-CG 3.41Å; I69-Q72 PolarHBondContact O-N 3.48Å; I69-S107 VanDerWaalsContact CG2-CB 3.48Å; I69-S107 VanDerWaalsContact CG2-O 3.26Å; I69-S107 WeakPolarHBondContact CG2-O 3.22Å; I69-N108 WeakPolarHBondContact O-CB 3.22Å; I69-F110 HydrophobicContact CG2-CZ 4.36Å
70C90.9Very high87.6Confident5 Ų563.8 Ų63.83%0.03435%0.35CS..G310 helixtrans-76.2-13.9-175.4-53.30000112.8F67 G68 Q72 F88 P90 N108 C120F67-C70 HydrophobicContact CB-CB 4.13Å; F67-C70 WeakPolarHBondContact O-CB 3.48Å; F67-C70 PolarHBondContact O-N 2.89Å; G68-C70 PolarHBondContact O-N 2.75Å; C70-Q72 VanDerWaalsContact C-N 3.32Å; C70-F88 HydrophobicContact CB-CB 4.09Å; C70-F88 HydrophobicContact CB-CD1 3.67Å; C70-F88 HydrophobicContact CB-CE1 4.43Å; C70-F88 HydrophobicContact CB-CG 4.14Å; C70-F88 WeakPolarHBondContact O-CD1 3.24Å; C70-P90 WeakPolarHBondContact O-CG 3.33Å; C70-N108 PolarHBondContact O-ND2 3.22Å; C70-C120 HydrophobicContact CB-CB 3.55Å; C70-C120 WeakPolarHBondContact CB-SG 3.33Å; C70-C120 WeakPolarHBondContact SG-CA 3.14Å; C70-C120 WeakPolarHBondContact SG-CB 3.26Å; C70-C120 CovalentContact SG-SG 2.02Å; C70-C120 PolarHBondContact SG-SG 3.47Å
71G88.2Confident87.7Confident9 Ų966.1 Ų66.19%0.09337%0.369CS..G310 helixtrans-81.3-12.8173.200000113.7L64 F67 G68 I69L64-G71 WeakPolarHBondContact O-CA 2.98Å; F67-G71 VanDerWaalsContact CB-N 3.33Å; G68-G71 PolarHBondContact O-N 3.15Å; I69-G71 PolarHBondContact O-N 3.42Å
72Q91.3Very high88.1Confident68 Ų6873.4 Ų73.432%0.31840%0.395SS..SBendtrans-73.2156.7-178.3-64-179.3-29.100111.2I69 C70 N106 S107 N108I69-Q72 VanDerWaalsContact O-CB 3.3Å; I69-Q72 WeakPolarHBondContact O-CB 3.28Å; I69-Q72 WeakPolarHBondContact O-CG 3.41Å; I69-Q72 PolarHBondContact O-N 3.48Å; C70-Q72 VanDerWaalsContact C-N 3.32Å; Q72-N106 HydrophobicContact CB-CB 4.46Å; Q72-N106 PolarHBondContact OE1-OD1 3.14Å; Q72-S107 VanDerWaalsContact OE1-N 3.11Å; Q72-N108 HydrophobicContact CB-CB 3.97Å; Q72-N108 PolarHBondContact O-ND2 3.32Å
73P92.3Very high88.8Confident24 Ų2472.7 Ų72.716%0.15639%0.388CS..  trans-76.1162.3-178.936.9-42.7000111Q54 E58 E75 N106Q54-P73 HydrophobicContact CG-CB 4.33Å; E58-P73 VanDerWaalsContact CD-CD 3.5Å; E58-P73 WeakPolarHBondContact OE1-CB 3.49Å; E58-P73 WeakPolarHBondContact OE1-CD 3.39Å; E58-P73 WeakPolarHBondContact OE1-CG 3.29Å; P73-E75 PolarHBondContact O-N 2.87Å; P73-N106 WeakPolarHBondContact CD-ND2 3.3Å; P73-N106 WeakPolarHBondContact CG-ND2 3.48Å; P73-N106 PolarHBondContact O-ND2 3.32Å; P73-N106 PolarHBondContact O-OD1 3.17Å
74A95.2Very high90.1Very high41 Ų4172.6 Ų72.634%0.33939%0.388SS..  trans-68.5110.2162.300000109.6F87 F98A74-F87 HydrophobicContact CB-CB 4.4Å; A74-F87 HydrophobicContact CB-CD1 3.78Å; A74-F87 HydrophobicContact CB-CD2 3.66Å; A74-F87 HydrophobicContact CB-CE1 3.86Å; A74-F87 HydrophobicContact CB-CE2 3.76Å; A74-F87 HydrophobicContact CB-CG 3.67Å; A74-F87 HydrophobicContact CB-CZ 3.86Å; A74-F98 HydrophobicContact CB-CB 3.98Å; A74-F98 HydrophobicContact CB-CD1 4.39Å; A74-F98 HydrophobicContact CB-CD2 3.91Å; A74-F98 HydrophobicContact CB-CE2 4.49Å; A74-F98 HydrophobicContact CB-CG 3.85Å
75E95.7Very high91.2Very high79 Ų7974 Ų7437%0.36939%0.393SS..  trans-114.3110.3-175.4-167.4-174.6141.500111.6P73 G77 F98 G105 N106P73-E75 PolarHBondContact O-N 2.87Å; E75-G77 PolarHBondContact O-N 2.65Å; E75-F98 WeakPolarHBondContact O-CE2 3.21Å; E75-G105 VanDerWaalsContact CD-CA 3.43Å; E75-G105 VanDerWaalsContact OE1-CA 3.26Å; E75-G105 WeakPolarHBondContact OE1-CA 3.34Å; E75-G105 PolarHBondContact OE1-N 3.43Å; E75-N106 VanDerWaalsContact CB-ND2 3.34Å; E75-N106 WeakPolarHBondContact CB-ND2 2.92Å; E75-N106 PolarHBondContact OE2-ND2 2.84Å; E75-N106 VanDerWaalsContact OE2-ND2 3.14Å
76A96.4Very high92.3Very high49 Ų4972.5 Ų72.541%0.40539%0.385SS..  trans-65.5-26.8179.600000112.9Y99 Y100 G101A76-Y99 WeakPolarHBondContact CB-O 2.99Å; A76-Y100 WeakPolarHBondContact O-CD2 2.99Å; A76-G101 VanDerWaalsContact O-CA 3.25Å; A76-G101 WeakPolarHBondContact O-CA 3.26Å; A76-G101 PolarHBondContact O-N 3.15Å
77G94.9Very high93.5Very high23 Ų2369.5 Ų69.524%0.23736%0.361CS..  trans71.5-169.9-173.300000113.2E75 C103E75-G77 PolarHBondContact O-N 2.65Å; G77-C103 WeakPolarHBondContact CA-O 3.33Å
78N95.9Very high94.3Very high159 Ų15968.6 Ų68.685%0.8536%0.357SS*.SBendtrans-93.9-11.7-169.5-64.9-22000114.1
79C97.5Very high94.7Very high58 Ų5869.8 Ų69.839%0.39235%0.35SS..  trans-81.8165.3177-74.20000111.7G101 C103C79-G101 CarbonylContact C-O 3.56Å; C79-G101 VanDerWaalsContact C-O 3.32Å; C79-G101 WeakPolarHBondContact CB-O 3.49Å; C79-G101 VanDerWaalsContact O-CA 3.28Å; C79-G101 WeakPolarHBondContact O-CA 3.43Å; C79-C103 HydrophobicContact CB-CB 3.85Å; C79-C103 WeakPolarHBondContact CB-SG 3.46Å; C79-C103 PolarHBondContact N-SG 3.34Å; C79-C103 VanDerWaalsContact N-SG 3.44Å; C79-C103 WeakPolarHBondContact SG-CB 3.33Å; C79-C103 CovalentContact SG-SG 2.02Å; C79-C103 PolarHBondContact SG-SG 2.92Å
80R95.6Very high94.6Very high249 Ų24966.5 Ų66.594%0.9433%0.334SS*.  trans-115.310.1-170.6-60.7-178.4-178.7161.9-0.5114.4G101R80-G101 PolarHBondContact N-O 2.79Å
81A96.5Very high94.1Very high48 Ų4872 Ų7240%0.39736%0.359SS..  trans-68.7162.317100000110H83 G101A81-H83 VanDerWaalsContact CB-NE2 3.34Å; A81-H83 WeakPolarHBondContact CB-NE2 3.15Å; A81-G101 WeakPolarHBondContact CA-O 3.34Å; A81-G101 VanDerWaalsContact CB-O 3.23Å; A81-G101 WeakPolarHBondContact CB-O 3.12Å; A81-G101 PolarHBondContact N-O 2.02Å; A81-G101 VanDerWaalsContact O-CA 3.25Å; A81-G101 WeakPolarHBondContact O-CA 3.26Å
82R96.3Very high94.1Very high179 Ų17974.2 Ų74.268%0.67537%0.371SS*.  trans-121.773.9-176.7-169.6173.1168.2169.8-7.1110.2Y99R82-Y99 HydrophobicContact CB-CD1 4.48Å; R82-Y99 HydrophobicContact CG-CD1 3.22Å; R82-Y99 HydrophobicContact CG-CE1 3.61Å; R82-Y99 HydrophobicContact CG-CG 3.78Å; R82-Y99 VanDerWaalsContact NE-CZ 3.26Å; R82-Y99 PolarHBondContact NH2-OH 3.44Å
83H96.9Very high93.9Very high92 Ų9277.4 Ų77.443%0.42638%0.38SS..EExtended strand (participates in β ladder)trans-90.1115.7175.9-58.7-72.9000109.6A81 K85 Y99 Y100A81-H83 VanDerWaalsContact CB-NE2 3.34Å; A81-H83 WeakPolarHBondContact CB-NE2 3.15Å; H83-K85 HydrophobicContact CB-CG 4.37Å; H83-K85 PolarHBondContact O-N 2.93Å; H83-Y99 WeakPolarHBondContact O-CA 3.2Å; H83-Y100 PolarHBondContact N-O 3.31Å; H83-Y100 PolarHBondContact O-N 3.45Å
84Q98Very high93.9Very high113 Ų11382.7 Ų82.753%0.52840%0.401SS..EExtended strand (participates in β ladder)trans-69.7117.1170.1-172.3178.3-59.700108.8T97 F98 Y99Q84-T97 HydrophobicContact CG-CG2 4.21Å; Q84-F98 WeakPolarHBondContact CA-O 3.4Å; Q84-Y99 HydrophobicContact CB-CD1 4.41Å; Q84-Y99 HydrophobicContact CB-CE1 4.17Å
85K98Very high93.9Very high41 Ų4181.2 Ų81.218%0.17839%0.388CS..EExtended strand (participates in β ladder)trans-123169.9178.6-64.6-69.1-164.9-177.60109.3H83 T97 F98 Y100 N109 D111H83-K85 HydrophobicContact CB-CG 4.37Å; H83-K85 PolarHBondContact O-N 2.93Å; K85-T97 CarbonylContact O-C 3.59Å; K85-T97 WeakPolarHBondContact O-CA 2.88Å; K85-F98 HydrophobicContact CB-CD1 3.98Å; K85-F98 HydrophobicContact CB-CE1 3.47Å; K85-F98 VanDerWaalsContact CB-CE1 3.47Å; K85-F98 HydrophobicContact CB-CZ 4.01Å; K85-F98 PolarHBondContact N-O 3.05Å; K85-F98 PolarHBondContact O-N 3.44Å; K85-Y100 HydrophobicContact CG-CD1 4.45Å; K85-Y100 HydrophobicContact CG-CG 4.42Å; K85-N109 WeakPolarHBondContact CB-OD1 3.5Å; K85-N109 WeakPolarHBondContact CD-OD1 3.28Å; K85-N109 WeakPolarHBondContact CG-OD1 3.17Å; K85-D111 IonicContact NZ-OD1 3.8Å; K85-D111 PolarHBondContact NZ-OD1 2.75Å
86W98.1Very high94Very high59 Ų5980.3 Ų80.322%0.22338%0.383CS..EExtended strand (participates in β ladder)trans-108.7143.6175.8-64.580.7000110C95 E96 T97 N109 F110 S112 K113 C116W86-C95 HydrophobicContact CE3-CB 4.16Å; W86-C95 WeakPolarHBondContact CZ3-O 3.46Å; W86-E96 CarbonylContact C-O 3.53Å; W86-E96 WeakPolarHBondContact CA-O 3.01Å; W86-T97 HydrophobicContact CD2-CG2 3.78Å; W86-T97 HydrophobicContact CE3-CG2 3.84Å; W86-T97 HydrophobicContact CH2-CG2 3.71Å; W86-T97 HydrophobicContact CZ2-CG2 3.65Å; W86-T97 HydrophobicContact CZ3-CG2 3.8Å; W86-N109 CarbonylContact O-C 3.51Å; W86-N109 WeakPolarHBondContact O-CA 3.45Å; W86-F110 HydrophobicContact CB-CB 4.19Å; W86-F110 PolarHBondContact N-O 3.46Å; W86-F110 WeakPolarHBondContact O-CD2 3.28Å; W86-F110 PolarHBondContact O-N 2.8Å; W86-S112 VanDerWaalsContact CD1-CA 3.47Å; W86-K113 VanDerWaalsContact CD1-N 3.33Å; W86-K113 HydrophobicContact CD2-CB 3.68Å; W86-K113 HydrophobicContact CD2-CG 4.35Å; W86-K113 HydrophobicContact CE3-CB 3.69Å; W86-K113 HydrophobicContact CE3-CD 4.39Å; W86-K113 HydrophobicContact CE3-CG 3.83Å; W86-K113 HydrophobicContact CG-CB 4.43Å; W86-K113 HydrophobicContact CH2-CB 3.75Å; W86-K113 HydrophobicContact CH2-CD 3.76Å; W86-K113 HydrophobicContact CH2-CG 4Å; W86-K113 HydrophobicContact CZ2-CB 3.74Å; W86-K113 HydrophobicContact CZ2-CG 4.49Å; W86-K113 HydrophobicContact CZ3-CB 3.72Å; W86-K113 HydrophobicContact CZ3-CD 3.69Å; W86-K113 HydrophobicContact CZ3-CG 3.64Å; W86-C116 HydrophobicContact CB-CB 4.02Å
87F96.6Very high94.1Very high23 Ų2381.1 Ų81.110%0.10138%0.384CS..EExtended strand (participates in β ladder)trans-137.8153171.380-74000108.8A74 K89 C95 E96 F98 N108 C116A74-F87 HydrophobicContact CB-CB 4.4Å; A74-F87 HydrophobicContact CB-CD1 3.78Å; A74-F87 HydrophobicContact CB-CD2 3.66Å; A74-F87 HydrophobicContact CB-CE1 3.86Å; A74-F87 HydrophobicContact CB-CE2 3.76Å; A74-F87 HydrophobicContact CB-CG 3.67Å; A74-F87 HydrophobicContact CB-CZ 3.86Å; F87-K89 HydrophobicContact CE2-CB 3.86Å; F87-K89 HydrophobicContact CE2-CG 4.35Å; F87-K89 HydrophobicContact CZ-CB 4.23Å; F87-K89 HydrophobicContact CZ-CD 4.47Å; F87-C95 CarbonylContact O-C 3.52Å; F87-C95 VanDerWaalsContact O-CA 3.28Å; F87-C95 WeakPolarHBondContact O-CA 3.31Å; F87-E96 HydrophobicContact CD1-CB 4.3Å; F87-E96 VanDerWaalsContact CD1-O 3.3Å; F87-E96 WeakPolarHBondContact CD1-O 3.18Å; F87-E96 HydrophobicContact CE1-CB 3.65Å; F87-E96 HydrophobicContact CZ-CB 4.07Å; F87-E96 PolarHBondContact N-O 3.48Å; F87-E96 PolarHBondContact O-N 3.34Å; F87-F98 HydrophobicContact CB-CD1 3.93Å; F87-F98 HydrophobicContact CB-CE1 3.94Å; F87-F98 HydrophobicContact CD1-CB 3.97Å; F87-F98 AromaticContact CD1-CD1 3.72Å; F87-F98 HydrophobicContact CD1-CD1 3.72Å; F87-F98 HydrophobicContact CD1-CG 4.12Å; F87-F98 HydrophobicContact CE1-CB 4.14Å; F87-F98 HydrophobicContact CG-CD1 4.18Å; F87-N108 WeakPolarHBondContact CA-OD1 3.48Å; F87-N108 WeakPolarHBondContact CB-O 3.39Å; F87-C116 VanDerWaalsContact C-SG 3.55Å
88F94.1Very high94.2Very high1 Ų181.1 Ų81.10%0.00438%0.377CS..EExtended strand (participates in β ladder)trans-86.1130.6173.4-174.7-106.6000110.2F67 C70 P90 R93 N108 C120 L121F67-F88 HydrophobicContact CD1-CD1 4.39Å; F67-F88 AromaticContact CD1-CE1 3.64Å; F67-F88 HydrophobicContact CD1-CE1 3.64Å; F67-F88 HydrophobicContact CD1-CZ 4.49Å; F67-F88 AromaticContact CE1-CE1 3.66Å; F67-F88 HydrophobicContact CE1-CE1 3.66Å; F67-F88 HydrophobicContact CE1-CZ 4.18Å; C70-F88 HydrophobicContact CB-CB 4.09Å; C70-F88 HydrophobicContact CB-CD1 3.67Å; C70-F88 HydrophobicContact CB-CE1 4.43Å; C70-F88 HydrophobicContact CB-CG 4.14Å; C70-F88 WeakPolarHBondContact O-CD1 3.24Å; F88-P90 HydrophobicContact CD1-CG 4.05Å; F88-P90 HydrophobicContact CE1-CB 4.26Å; F88-P90 HydrophobicContact CE1-CG 4.17Å; F88-P90 WeakPolarHBondContact O-CD 3.47Å; F88-R93 VanDerWaalsContact CE2-C 3.43Å; F88-R93 HydrophobicContact CE2-CB 4.45Å; F88-R93 HydrophobicContact CZ-CB 4.1Å; F88-R93 HydrophobicContact CZ-CG 4.4Å; F88-N108 PolarHBondContact N-OD1 3.17Å; F88-N108 PolarHBondContact O-ND2 3.3Å; F88-C120 HydrophobicContact CB-CB 3.57Å; F88-C120 WeakPolarHBondContact CB-SG 3.29Å; F88-C120 HydrophobicContact CD1-CB 4.04Å; F88-C120 HydrophobicContact CD2-CB 3.65Å; F88-C120 HydrophobicContact CE2-CB 4.32Å; F88-C120 HydrophobicContact CG-CB 3.47Å; F88-C120 VanDerWaalsContact CG-CB 3.47Å; F88-L121 HydrophobicContact CD2-CD2 4.36Å; F88-L121 HydrophobicContact CD2-CG 4.48Å; F88-L121 HydrophobicContact CE2-CD2 3.35Å; F88-L121 HydrophobicContact CE2-CG 3.9Å; F88-L121 HydrophobicContact CZ-CD2 3.8Å
89K92.8Very high94.3Very high68 Ų6878.8 Ų78.830%0.29636%0.357SS..EExtended strand (participates in β ladder)trans-106.3101.9175-173.7175.4-175.4-179.10109.3F87 Q91 T92 R93 K94 E96F87-K89 HydrophobicContact CE2-CB 3.86Å; F87-K89 HydrophobicContact CE2-CG 4.35Å; F87-K89 HydrophobicContact CZ-CB 4.23Å; F87-K89 HydrophobicContact CZ-CD 4.47Å; K89-Q91 VanDerWaalsContact C-N 3.26Å; K89-Q91 PolarHBondContact O-N 3.45Å; K89-T92 HydrophobicContact CD-CG2 3.88Å; K89-T92 HydrophobicContact CG-CG2 4.33Å; K89-T92 PolarHBondContact O-N 2.85Å; K89-T92 VanDerWaalsContact O-N 3.13Å; K89-T92 PolarHBondContact O-OG1 3.37Å; K89-R93 PolarHBondContact O-N 2.92Å; K89-K94 PolarHBondContact N-O 3.45Å; K89-E96 VanDerWaalsContact CD-CD 3.49Å; K89-E96 WeakPolarHBondContact CD-OE1 3.36Å; K89-E96 VanDerWaalsContact CD-OE2 3.24Å; K89-E96 WeakPolarHBondContact CD-OE2 3.21Å; K89-E96 IonicContact NZ-OE1 3.94Å; K89-E96 IonicContact NZ-OE2 3.93Å; K89-E96 PolarHBondContact NZ-OE2 2.79Å
90P85.7Confident94.3Very high8 Ų877.8 Ų77.85%0.05235%0.346CS..THydrogen-bonded Turntrans-54.8-39.4-174.3-29.637.2000114L64 F67 C70 F88 T92 R93L64-P90 HydrophobicContact CD2-CB 3.44Å; L64-P90 VanDerWaalsContact CD2-CB 3.44Å; L64-P90 HydrophobicContact CD2-CG 3.6Å; F67-P90 HydrophobicContact CD2-CB 4.01Å; F67-P90 HydrophobicContact CD2-CG 4.37Å; F67-P90 HydrophobicContact CE2-CB 3.95Å; F67-P90 HydrophobicContact CG-CB 4.39Å; F67-P90 HydrophobicContact CG-CG 4.41Å; F67-P90 HydrophobicContact CZ-CB 4.26Å; C70-P90 WeakPolarHBondContact O-CG 3.33Å; F88-P90 HydrophobicContact CD1-CG 4.05Å; F88-P90 HydrophobicContact CE1-CB 4.26Å; F88-P90 HydrophobicContact CE1-CG 4.17Å; F88-P90 WeakPolarHBondContact O-CD 3.47Å; P90-T92 PolarHBondContact O-N 3.27Å; P90-R93 WeakPolarHBondContact O-CG 3.39Å; P90-R93 PolarHBondContact O-N 3.48Å; P90-R93 VanDerWaalsContact O-N 3.14Å
91Q81.2Confident94.4Very high120 Ų12066.1 Ų66.156%0.56130%0.303SS*.THydrogen-bonded Turntrans-62-32-176.7-54.983.20.600112.4K89K89-Q91 VanDerWaalsContact C-N 3.26Å; K89-Q91 PolarHBondContact O-N 3.45Å
92T87.8Confident94.4Very high56 Ų5665.7 Ų65.734%0.34430%0.303SS..THydrogen-bonded Turntrans-103.8-9.3179.167.50000112.8K89 P90 K94 E96K89-T92 HydrophobicContact CD-CG2 3.88Å; K89-T92 HydrophobicContact CG-CG2 4.33Å; K89-T92 PolarHBondContact O-N 2.85Å; K89-T92 VanDerWaalsContact O-N 3.13Å; K89-T92 PolarHBondContact O-OG1 3.37Å; P90-T92 PolarHBondContact O-N 3.27Å; T92-K94 WeakPolarHBondContact O-CG 3.45Å; T92-K94 PolarHBondContact O-N 3.42Å; T92-K94 PolarHBondContact OG1-N 3.3Å; T92-E96 PolarHBondContact OG1-OE1 3.14Å
93R86.4Confident94.4Very high135 Ų13559.3 Ų59.351%0.50929%0.285SS..THydrogen-bonded Turntrans49.538.5-169-59.5-173.8177.5-1781.1113.4F88 K89 P90F88-R93 VanDerWaalsContact CE2-C 3.43Å; F88-R93 HydrophobicContact CE2-CB 4.45Å; F88-R93 HydrophobicContact CZ-CB 4.1Å; F88-R93 HydrophobicContact CZ-CG 4.4Å; K89-R93 PolarHBondContact O-N 2.92Å; P90-R93 WeakPolarHBondContact O-CG 3.39Å; P90-R93 PolarHBondContact O-N 3.48Å; P90-R93 VanDerWaalsContact O-N 3.14Å
94K92.6Very high94.3Very high135 Ų13557.5 Ų57.559%0.58729%0.291SS*.EExtended strand (participates in β ladder)trans-123.8147.5-180-70.3173-174.8178.20111.3K89 T92 E96K89-K94 PolarHBondContact N-O 3.45Å; T92-K94 WeakPolarHBondContact O-CG 3.45Å; T92-K94 PolarHBondContact O-N 3.42Å; T92-K94 PolarHBondContact OG1-N 3.3Å; K94-E96 HydrophobicContact CB-CG 4.38Å
95C95.3Very high94Very high10 Ų1053.4 Ų53.47%0.06828%0.279CS..EExtended strand (participates in β ladder)trans-80113.9161.7-70.30000108.8W86 F87 K113 C116 E117W86-C95 HydrophobicContact CE3-CB 4.16Å; W86-C95 WeakPolarHBondContact CZ3-O 3.46Å; F87-C95 CarbonylContact O-C 3.52Å; F87-C95 VanDerWaalsContact O-CA 3.28Å; F87-C95 WeakPolarHBondContact O-CA 3.31Å; C95-K113 HydrophobicContact CB-CG 4.32Å; C95-C116 HydrophobicContact CB-CB 3.74Å; C95-C116 WeakPolarHBondContact CB-SG 3.13Å; C95-C116 WeakPolarHBondContact SG-CB 3.42Å; C95-C116 CovalentContact SG-SG 2.03Å; C95-C116 PolarHBondContact SG-SG 2.8Å; C95-E117 HydrophobicContact CB-CG 4.07Å; C95-E117 PolarHBondContact SG-N 3.42Å
96E97.7Very high93.8Very high60 Ų6052.9 Ų52.928%0.2828%0.278SS..EExtended strand (participates in β ladder)trans-109.5163.2177.4-67.5-178.3-173.400109.3W86 F87 K89 T92 K94W86-E96 CarbonylContact C-O 3.53Å; W86-E96 WeakPolarHBondContact CA-O 3.01Å; F87-E96 HydrophobicContact CD1-CB 4.3Å; F87-E96 VanDerWaalsContact CD1-O 3.3Å; F87-E96 WeakPolarHBondContact CD1-O 3.18Å; F87-E96 HydrophobicContact CE1-CB 3.65Å; F87-E96 HydrophobicContact CZ-CB 4.07Å; F87-E96 PolarHBondContact N-O 3.48Å; F87-E96 PolarHBondContact O-N 3.34Å; K89-E96 VanDerWaalsContact CD-CD 3.49Å; K89-E96 WeakPolarHBondContact CD-OE1 3.36Å; K89-E96 VanDerWaalsContact CD-OE2 3.24Å; K89-E96 WeakPolarHBondContact CD-OE2 3.21Å; K89-E96 IonicContact NZ-OE1 3.94Å; K89-E96 IonicContact NZ-OE2 3.93Å; K89-E96 PolarHBondContact NZ-OE2 2.79Å; T92-E96 PolarHBondContact OG1-OE1 3.14Å; K94-E96 HydrophobicContact CB-CG 4.38Å
97T97.8Very high93.6Very high67 Ų6753.4 Ų53.441%0.41129%0.291SS..EExtended strand (participates in β ladder)trans-94.3147177.854.40000111.5Q84 K85 W86Q84-T97 HydrophobicContact CG-CG2 4.21Å; K85-T97 CarbonylContact O-C 3.59Å; K85-T97 WeakPolarHBondContact O-CA 2.88Å; W86-T97 HydrophobicContact CD2-CG2 3.78Å; W86-T97 HydrophobicContact CE3-CG2 3.84Å; W86-T97 HydrophobicContact CH2-CG2 3.71Å; W86-T97 HydrophobicContact CZ2-CG2 3.65Å; W86-T97 HydrophobicContact CZ3-CG2 3.8Å
98F97.7Very high93.6Very high22 Ų2252.3 Ų52.310%0.09629%0.286CS..EExtended strand (participates in β ladder)trans-142167170.279.6-68.5000110.6A74 E75 Q84 K85 F87 Y100 N109A74-F98 HydrophobicContact CB-CB 3.98Å; A74-F98 HydrophobicContact CB-CD1 4.39Å; A74-F98 HydrophobicContact CB-CD2 3.91Å; A74-F98 HydrophobicContact CB-CE2 4.49Å; A74-F98 HydrophobicContact CB-CG 3.85Å; E75-F98 WeakPolarHBondContact O-CE2 3.21Å; Q84-F98 WeakPolarHBondContact CA-O 3.4Å; K85-F98 HydrophobicContact CB-CD1 3.98Å; K85-F98 HydrophobicContact CB-CE1 3.47Å; K85-F98 VanDerWaalsContact CB-CE1 3.47Å; K85-F98 HydrophobicContact CB-CZ 4.01Å; K85-F98 PolarHBondContact N-O 3.05Å; K85-F98 PolarHBondContact O-N 3.44Å; F87-F98 HydrophobicContact CB-CD1 3.93Å; F87-F98 HydrophobicContact CB-CE1 3.94Å; F87-F98 HydrophobicContact CD1-CB 3.97Å; F87-F98 AromaticContact CD1-CD1 3.72Å; F87-F98 HydrophobicContact CD1-CD1 3.72Å; F87-F98 HydrophobicContact CD1-CG 4.12Å; F87-F98 HydrophobicContact CE1-CB 4.14Å; F87-F98 HydrophobicContact CG-CD1 4.18Å; F98-Y100 HydrophobicContact CE2-CD2 4.48Å; F98-N109 HydrophobicContact CE1-CB 4.41Å; F98-N109 HydrophobicContact CZ-CB 4.03Å
99Y98Very high93.7Very high110 Ų11054 Ų5443%0.43130%0.295SS..EExtended strand (participates in β ladder)trans-96.7115.2174.1-68-68.4000110.6A76 R82 H83 Q84A76-Y99 WeakPolarHBondContact CB-O 2.99Å; R82-Y99 HydrophobicContact CB-CD1 4.48Å; R82-Y99 HydrophobicContact CG-CD1 3.22Å; R82-Y99 HydrophobicContact CG-CE1 3.61Å; R82-Y99 HydrophobicContact CG-CG 3.78Å; R82-Y99 VanDerWaalsContact NE-CZ 3.26Å; R82-Y99 PolarHBondContact NH2-OH 3.44Å; H83-Y99 WeakPolarHBondContact O-CA 3.2Å; Q84-Y99 HydrophobicContact CB-CD1 4.41Å; Q84-Y99 HydrophobicContact CB-CE1 4.17Å
100Y97.6Very high93.9Very high38 Ų3851.3 Ų51.315%0.14928%0.284CS..EExtended strand (participates in β ladder)trans-90.6130.5173177.6-123.9000110.8A76 H83 K85 F98 G102 C103 G104 N109A76-Y100 WeakPolarHBondContact O-CD2 2.99Å; H83-Y100 PolarHBondContact N-O 3.31Å; H83-Y100 PolarHBondContact O-N 3.45Å; K85-Y100 HydrophobicContact CG-CD1 4.45Å; K85-Y100 HydrophobicContact CG-CG 4.42Å; F98-Y100 HydrophobicContact CE2-CD2 4.48Å; Y100-G102 VanDerWaalsContact CE1-CA 3.4Å; Y100-G102 PolarHBondContact O-N 3.44Å; Y100-C103 WeakPolarHBondContact OH-CA 2.99Å; Y100-C103 PolarHBondContact OH-N 3.35Å; Y100-G104 VanDerWaalsContact CE2-O 3.26Å; Y100-G104 WeakPolarHBondContact CE2-O 3.45Å; Y100-G104 PolarHBondContact OH-O 3.38Å; Y100-N109 VanDerWaalsContact CD2-ND2 3.28Å; Y100-N109 WeakPolarHBondContact CD2-ND2 3.01Å; Y100-N109 VanDerWaalsContact CG-ND2 3.26Å
101G97.5Very high94.4Very high4 Ų456.1 Ų56.14%0.04131%0.309CS..  trans-65.4-15.5-178.100000114.7A76 C79 R80 A81A76-G101 VanDerWaalsContact O-CA 3.25Å; A76-G101 WeakPolarHBondContact O-CA 3.26Å; A76-G101 PolarHBondContact O-N 3.15Å; C79-G101 CarbonylContact C-O 3.56Å; C79-G101 VanDerWaalsContact C-O 3.32Å; C79-G101 WeakPolarHBondContact CB-O 3.49Å; C79-G101 VanDerWaalsContact O-CA 3.28Å; C79-G101 WeakPolarHBondContact O-CA 3.43Å; R80-G101 PolarHBondContact N-O 2.79Å; A81-G101 WeakPolarHBondContact CA-O 3.34Å; A81-G101 VanDerWaalsContact CB-O 3.23Å; A81-G101 WeakPolarHBondContact CB-O 3.12Å; A81-G101 PolarHBondContact N-O 2.02Å; A81-G101 VanDerWaalsContact O-CA 3.25Å; A81-G101 WeakPolarHBondContact O-CA 3.26Å
102G95.9Very high95.1Very high38 Ų3852.6 Ų52.639%0.39230%0.297SS..SBendtrans95.8-6.2-179.300000114.9Y100Y100-G102 VanDerWaalsContact CE1-CA 3.4Å; Y100-G102 PolarHBondContact O-N 3.44Å
103C96.1Very high95.5Very high46 Ų4654.5 Ų54.531%0.31130%0.301SS..SBendtrans-152.5161.1170.978.80000111.6G77 C79 Y100G77-C103 WeakPolarHBondContact CA-O 3.33Å; C79-C103 HydrophobicContact CB-CB 3.85Å; C79-C103 WeakPolarHBondContact CB-SG 3.46Å; C79-C103 PolarHBondContact N-SG 3.34Å; C79-C103 VanDerWaalsContact N-SG 3.44Å; C79-C103 WeakPolarHBondContact SG-CB 3.33Å; C79-C103 CovalentContact SG-SG 2.02Å; C79-C103 PolarHBondContact SG-SG 2.92Å; Y100-C103 WeakPolarHBondContact OH-CA 2.99Å; Y100-C103 PolarHBondContact OH-N 3.35Å
104G94.5Very high95.7Very high53 Ų5354.7 Ų54.755%0.54631%0.308SS..SBendtrans68.1-151.3-17200000111.1Y100Y100-G104 VanDerWaalsContact CE2-O 3.26Å; Y100-G104 WeakPolarHBondContact CE2-O 3.45Å; Y100-G104 PolarHBondContact OH-O 3.38Å
105G92Very high95.7Very high27 Ų2752.1 Ų52.128%0.27830%0.298SS..  trans83.5-178.3-178.500000113.2E75E75-G105 VanDerWaalsContact CD-CA 3.43Å; E75-G105 VanDerWaalsContact OE1-CA 3.26Å; E75-G105 WeakPolarHBondContact OE1-CA 3.34Å; E75-G105 PolarHBondContact OE1-N 3.43Å
106N94.3Very high95.6Very high30 Ų3051.7 Ų51.716%0.1630%0.295CS..  trans-117.9-173.9176.966.654000111.5Q72 P73 E75 N108Q72-N106 HydrophobicContact CB-CB 4.46Å; Q72-N106 PolarHBondContact OE1-OD1 3.14Å; P73-N106 WeakPolarHBondContact CD-ND2 3.3Å; P73-N106 WeakPolarHBondContact CG-ND2 3.48Å; P73-N106 PolarHBondContact O-ND2 3.32Å; P73-N106 PolarHBondContact O-OD1 3.17Å; E75-N106 VanDerWaalsContact CB-ND2 3.34Å; E75-N106 WeakPolarHBondContact CB-ND2 2.92Å; E75-N106 PolarHBondContact OE2-ND2 2.84Å; E75-N106 VanDerWaalsContact OE2-ND2 3.14Å; N106-N108 VanDerWaalsContact C-N 3.33Å; N106-N108 WeakPolarHBondContact OD1-CB 3.39Å; N106-N108 PolarHBondContact OD1-N 3.01Å
107S94.8Very high95.3Very high71 Ų7152 Ų5250%0.49730%0.296SS..SBendtrans-82.6-8.1-172.7-62.60000113.8I69 Q72 N109I69-S107 VanDerWaalsContact CG2-CB 3.48Å; I69-S107 VanDerWaalsContact CG2-O 3.26Å; I69-S107 WeakPolarHBondContact CG2-O 3.22Å; Q72-S107 VanDerWaalsContact OE1-N 3.11Å; S107-N109 PolarHBondContact O-N 2.74Å
108N95.1Very high94.6Very high0 Ų051.2 Ų51.20%029%0.292CS..  trans-77.359.8171.9-159.52.6000110.7I69 C70 Q72 F87 F88 N106 F110I69-N108 WeakPolarHBondContact O-CB 3.22Å; C70-N108 PolarHBondContact O-ND2 3.22Å; Q72-N108 HydrophobicContact CB-CB 3.97Å; Q72-N108 PolarHBondContact O-ND2 3.32Å; F87-N108 WeakPolarHBondContact CA-OD1 3.48Å; F87-N108 WeakPolarHBondContact CB-O 3.39Å; F88-N108 PolarHBondContact N-OD1 3.17Å; F88-N108 PolarHBondContact O-ND2 3.3Å; N106-N108 VanDerWaalsContact C-N 3.33Å; N106-N108 WeakPolarHBondContact OD1-CB 3.39Å; N106-N108 PolarHBondContact OD1-N 3.01Å; N108-F110 VanDerWaalsContact OD1-CE2 3.29Å; N108-F110 WeakPolarHBondContact OD1-CE2 3.41Å
109N97.2Very high94.1Very high36 Ų3652.8 Ų52.819%0.19330%0.303CS..  trans-150.6101.7-169.7-175.5-22.4000107.9K85 W86 F98 Y100 S107K85-N109 WeakPolarHBondContact CB-OD1 3.5Å; K85-N109 WeakPolarHBondContact CD-OD1 3.28Å; K85-N109 WeakPolarHBondContact CG-OD1 3.17Å; W86-N109 CarbonylContact O-C 3.51Å; W86-N109 WeakPolarHBondContact O-CA 3.45Å; F98-N109 HydrophobicContact CE1-CB 4.41Å; F98-N109 HydrophobicContact CZ-CB 4.03Å; Y100-N109 VanDerWaalsContact CD2-ND2 3.28Å; Y100-N109 WeakPolarHBondContact CD2-ND2 3.01Å; Y100-N109 VanDerWaalsContact CG-ND2 3.26Å; S107-N109 PolarHBondContact O-N 2.74Å
110F97Very high93.6Very high11 Ų1147.5 Ų47.55%0.04828%0.282CS..BIsolated β-bridgetrans-119.5146.2-172.7-53.4-76.5000110.8I69 W86 N108 S112 Q115 C116 V119 C120I69-F110 HydrophobicContact CG2-CZ 4.36Å; W86-F110 HydrophobicContact CB-CB 4.19Å; W86-F110 PolarHBondContact N-O 3.46Å; W86-F110 WeakPolarHBondContact O-CD2 3.28Å; W86-F110 PolarHBondContact O-N 2.8Å; N108-F110 VanDerWaalsContact OD1-CE2 3.29Å; N108-F110 WeakPolarHBondContact OD1-CE2 3.41Å; F110-S112 VanDerWaalsContact C-N 3.29Å; F110-S112 PolarHBondContact O-N 3.19Å; F110-Q115 HydrophobicContact CB-CB 4.28Å; F110-Q115 HydrophobicContact CB-CG 4.3Å; F110-Q115 HydrophobicContact CD1-CG 3.89Å; F110-Q115 HydrophobicContact CG-CG 4.5Å; F110-C116 HydrophobicContact CB-CB 3.87Å; F110-C116 VanDerWaalsContact CD2-CA 3.49Å; F110-C116 HydrophobicContact CD2-CB 3.33Å; F110-C116 HydrophobicContact CE2-CB 3.98Å; F110-C116 HydrophobicContact CG-CB 3.71Å; F110-V119 HydrophobicContact CD1-CG2 4.47Å; F110-V119 HydrophobicContact CE1-CB 3.71Å; F110-V119 HydrophobicContact CE1-CG1 3.79Å; F110-V119 HydrophobicContact CE1-CG2 3.84Å; F110-V119 HydrophobicContact CZ-CB 3.91Å; F110-V119 HydrophobicContact CZ-CG1 3.79Å; F110-C120 VanDerWaalsContact CZ-SG 3.59Å
111D95.9Very high92.9Very high110 Ų11047.6 Ų47.659%0.58829%0.285SS*.SBendtrans-73.2-24.9-179.4-69.6-43.4000112.7K85K85-D111 IonicContact NZ-OD1 3.8Å; K85-D111 PolarHBondContact NZ-OD1 2.75Å
112S96.6Very high91.9Very high45 Ų4548.4 Ų48.432%0.31529%0.288SS..SBendtrans-142.6154.9-178.167.90000112W86 F110 Q114 Q115 C116W86-S112 VanDerWaalsContact CD1-CA 3.47Å; F110-S112 VanDerWaalsContact C-N 3.29Å; F110-S112 PolarHBondContact O-N 3.19Å; S112-Q114 PolarHBondContact O-N 2.85Å; S112-Q115 PolarHBondContact O-N 3.44Å; S112-Q115 WeakPolarHBondContact OG-CB 3.39Å; S112-Q115 PolarHBondContact OG-N 3.22Å; S112-Q115 VanDerWaalsContact OG-N 3.13Å; S112-C116 PolarHBondContact O-N 3.13Å; S112-C116 VanDerWaalsContact O-N 3.08Å
113K95.3Very high90.6Very high97 Ų9752 Ų5242%0.42230%0.295SS..Hα-helixtrans-53.6-44.8171.6-173176.2171.9176.70111.3W86 C95 Q115 C116 E117W86-K113 VanDerWaalsContact CD1-N 3.33Å; W86-K113 HydrophobicContact CD2-CB 3.68Å; W86-K113 HydrophobicContact CD2-CG 4.35Å; W86-K113 HydrophobicContact CE3-CB 3.69Å; W86-K113 HydrophobicContact CE3-CD 4.39Å; W86-K113 HydrophobicContact CE3-CG 3.83Å; W86-K113 HydrophobicContact CG-CB 4.43Å; W86-K113 HydrophobicContact CH2-CB 3.75Å; W86-K113 HydrophobicContact CH2-CD 3.76Å; W86-K113 HydrophobicContact CH2-CG 4Å; W86-K113 HydrophobicContact CZ2-CB 3.74Å; W86-K113 HydrophobicContact CZ2-CG 4.49Å; W86-K113 HydrophobicContact CZ3-CB 3.72Å; W86-K113 HydrophobicContact CZ3-CD 3.69Å; W86-K113 HydrophobicContact CZ3-CG 3.64Å; C95-K113 HydrophobicContact CB-CG 4.32Å; K113-Q115 VanDerWaalsContact C-N 3.35Å; K113-Q115 PolarHBondContact O-N 3.04Å; K113-C116 WeakPolarHBondContact O-CB 3.04Å; K113-C116 PolarHBondContact O-N 2.94Å; K113-E117 WeakPolarHBondContact CE-OE1 3.42Å; K113-E117 HydrophobicContact CG-CG 4.23Å; K113-E117 IonicContact NZ-OE1 3.74Å; K113-E117 WeakPolarHBondContact O-CB 3.39Å; K113-E117 VanDerWaalsContact O-CG 3.32Å; K113-E117 WeakPolarHBondContact O-CG 3.44Å; K113-E117 PolarHBondContact O-N 3.44Å
114Q90.9Very high89.6Confident139 Ų13952.1 Ų52.165%0.6529%0.292SS*.Hα-helixtrans-60.6-43.1-179.9-176.1179.21.600111.9S112 E117 T118S112-Q114 PolarHBondContact O-N 2.85Å; Q114-E117 PolarHBondContact O-N 3.49Å; Q114-T118 WeakPolarHBondContact O-CB 3.4Å; Q114-T118 PolarHBondContact O-N 2.01Å; Q114-T118 PolarHBondContact O-OG1 3Å
115Q92.5Very high89.1Confident81 Ų8149.8 Ų49.838%0.37927%0.267SS..Hα-helixtrans-63.4-45.6176.9-174.2-173.924.500111.2F110 S112 K113 E117 T118 V119F110-Q115 HydrophobicContact CB-CB 4.28Å; F110-Q115 HydrophobicContact CB-CG 4.3Å; F110-Q115 HydrophobicContact CD1-CG 3.89Å; F110-Q115 HydrophobicContact CG-CG 4.5Å; S112-Q115 PolarHBondContact O-N 3.44Å; S112-Q115 WeakPolarHBondContact OG-CB 3.39Å; S112-Q115 PolarHBondContact OG-N 3.22Å; S112-Q115 VanDerWaalsContact OG-N 3.13Å; K113-Q115 VanDerWaalsContact C-N 3.35Å; K113-Q115 PolarHBondContact O-N 3.04Å; Q115-E117 PolarHBondContact O-N 2.97Å; Q115-T118 PolarHBondContact O-N 3.26Å; Q115-V119 WeakPolarHBondContact O-CG2 3.49Å; Q115-V119 PolarHBondContact O-N 3.14Å
116C93.8Very high88.9Confident0 Ų049 Ų490%026%0.257CS..Hα-helixtrans-58-48.9175.3175.50000111.7W86 F87 C95 F110 S112 K113 T118 V119 C120W86-C116 HydrophobicContact CB-CB 4.02Å; F87-C116 VanDerWaalsContact C-SG 3.55Å; C95-C116 HydrophobicContact CB-CB 3.74Å; C95-C116 WeakPolarHBondContact CB-SG 3.13Å; C95-C116 WeakPolarHBondContact SG-CB 3.42Å; C95-C116 CovalentContact SG-SG 2.03Å; C95-C116 PolarHBondContact SG-SG 2.8Å; F110-C116 HydrophobicContact CB-CB 3.87Å; F110-C116 VanDerWaalsContact CD2-CA 3.49Å; F110-C116 HydrophobicContact CD2-CB 3.33Å; F110-C116 HydrophobicContact CE2-CB 3.98Å; F110-C116 HydrophobicContact CG-CB 3.71Å; S112-C116 PolarHBondContact O-N 3.13Å; S112-C116 VanDerWaalsContact O-N 3.08Å; K113-C116 WeakPolarHBondContact O-CB 3.04Å; K113-C116 PolarHBondContact O-N 2.94Å; C116-T118 PolarHBondContact O-N 3.31Å; C116-V119 PolarHBondContact O-N 3.11Å; C116-C120 VanDerWaalsContact O-CB 3.23Å; C116-C120 WeakPolarHBondContact O-CB 2.96Å; C116-C120 PolarHBondContact O-N 2.86Å
117E90.7Very high88.3Confident66 Ų6650.8 Ų50.831%0.30827%0.267SS..Hα-helixtrans-66-38.3-179.1-68.8179.6155.900111.5C95 K113 Q114 Q115 L121 D122C95-E117 HydrophobicContact CB-CG 4.07Å; C95-E117 PolarHBondContact SG-N 3.42Å; K113-E117 WeakPolarHBondContact CE-OE1 3.42Å; K113-E117 HydrophobicContact CG-CG 4.23Å; K113-E117 IonicContact NZ-OE1 3.74Å; K113-E117 WeakPolarHBondContact O-CB 3.39Å; K113-E117 VanDerWaalsContact O-CG 3.32Å; K113-E117 WeakPolarHBondContact O-CG 3.44Å; K113-E117 PolarHBondContact O-N 3.44Å; Q114-E117 PolarHBondContact O-N 3.49Å; Q115-E117 PolarHBondContact O-N 2.97Å; E117-L121 HydrophobicContact CB-CD1 4.07Å; E117-L121 HydrophobicContact CG-CD1 3.84Å; E117-L121 VanDerWaalsContact O-CA 3.3Å; E117-L121 WeakPolarHBondContact O-CA 3.35Å; E117-L121 WeakPolarHBondContact O-CB 2.99Å; E117-L121 PolarHBondContact O-N 3.13Å; E117-D122 PolarHBondContact O-N 2.62Å
118T84.1Confident87.9Confident52 Ų5250.3 Ų50.332%0.31926%0.257SS..Iπ-helixtrans-65.9-43.6175.2-680000112.2Q114 Q115 C116 D122Q114-T118 WeakPolarHBondContact O-CB 3.4Å; Q114-T118 PolarHBondContact O-N 2.01Å; Q114-T118 PolarHBondContact O-OG1 3Å; Q115-T118 PolarHBondContact O-N 3.26Å; C116-T118 PolarHBondContact O-N 3.31Å; T118-D122 WeakPolarHBondContact CA-OD2 2.99Å; T118-D122 WeakPolarHBondContact O-CB 2.69Å; T118-D122 PolarHBondContact OG1-OD2 3.32Å
119V86.3Confident87.7Confident54 Ų5459 Ų5933%0.32730%0.295SS..Iπ-helixtrans-71.7-40.8180175.10000111.4F110 Q115 C116F110-V119 HydrophobicContact CD1-CG2 4.47Å; F110-V119 HydrophobicContact CE1-CB 3.71Å; F110-V119 HydrophobicContact CE1-CG1 3.79Å; F110-V119 HydrophobicContact CE1-CG2 3.84Å; F110-V119 HydrophobicContact CZ-CB 3.91Å; F110-V119 HydrophobicContact CZ-CG1 3.79Å; Q115-V119 WeakPolarHBondContact O-CG2 3.49Å; Q115-V119 PolarHBondContact O-N 3.14Å; C116-V119 PolarHBondContact O-N 3.11Å
120C88.1Confident87.6Confident0 Ų061.4 Ų61.40%031%0.306CS..Iπ-helixtrans-104.6-22.2-167.8-63.20000115.5C70 F88 F110 C116 L124C70-C120 HydrophobicContact CB-CB 3.55Å; C70-C120 WeakPolarHBondContact CB-SG 3.33Å; C70-C120 WeakPolarHBondContact SG-CA 3.14Å; C70-C120 WeakPolarHBondContact SG-CB 3.26Å; C70-C120 CovalentContact SG-SG 2.02Å; C70-C120 PolarHBondContact SG-SG 3.47Å; F88-C120 HydrophobicContact CB-CB 3.57Å; F88-C120 WeakPolarHBondContact CB-SG 3.29Å; F88-C120 HydrophobicContact CD1-CB 4.04Å; F88-C120 HydrophobicContact CD2-CB 3.65Å; F88-C120 HydrophobicContact CE2-CB 4.32Å; F88-C120 HydrophobicContact CG-CB 3.47Å; F88-C120 VanDerWaalsContact CG-CB 3.47Å; F110-C120 VanDerWaalsContact CZ-SG 3.59Å; C116-C120 VanDerWaalsContact O-CB 3.23Å; C116-C120 WeakPolarHBondContact O-CB 2.96Å; C116-C120 PolarHBondContact O-N 2.86Å; C120-L124 WeakPolarHBondContact O-CD1 3.21Å; C120-L124 WeakPolarHBondContact O-CG 2.87Å
121L83.3Confident87.5Confident39 Ų3964 Ų6420%0.20432%0.32CS..Iπ-helixtrans-105-41.3176.2-64.5175.8000111.6F88 E117 T125F88-L121 HydrophobicContact CD2-CD2 4.36Å; F88-L121 HydrophobicContact CD2-CG 4.48Å; F88-L121 HydrophobicContact CE2-CD2 3.35Å; F88-L121 HydrophobicContact CE2-CG 3.9Å; F88-L121 HydrophobicContact CZ-CD2 3.8Å; E117-L121 HydrophobicContact CB-CD1 4.07Å; E117-L121 HydrophobicContact CG-CD1 3.84Å; E117-L121 VanDerWaalsContact O-CA 3.3Å; E117-L121 WeakPolarHBondContact O-CA 3.35Å; E117-L121 WeakPolarHBondContact O-CB 2.99Å; E117-L121 PolarHBondContact O-N 3.13Å; L121-T125 WeakPolarHBondContact O-CB 3.25Å; L121-T125 PolarHBondContact O-N 2.97Å; L121-T125 PolarHBondContact O-OG1 3.31Å
122D76Confident87.5Confident21 Ų2160.6 Ų60.611%0.11231%0.307CS..Iπ-helixtrans-70.2-46.7-176.4-61.5-17.9000110.8E117 T118 L124 T125 C126 K175 R178E117-D122 PolarHBondContact O-N 2.62Å; T118-D122 WeakPolarHBondContact CA-OD2 2.99Å; T118-D122 WeakPolarHBondContact O-CB 2.69Å; T118-D122 PolarHBondContact OG1-OD2 3.32Å; D122-L124 VanDerWaalsContact C-N 3.34Å; D122-L124 PolarHBondContact O-N 3.27Å; D122-T125 PolarHBondContact O-N 3.43Å; D122-C126 WeakPolarHBondContact O-CB 3.16Å; D122-C126 PolarHBondContact O-N 3.31Å; D122-C126 PolarHBondContact O-SG 2.99Å; D122-K175 HydrophobicContact CB-CG 4.49Å; D122-K175 WeakPolarHBondContact OD1-CE 3.42Å; D122-K175 VanDerWaalsContact OD1-CG 3.22Å; D122-K175 WeakPolarHBondContact OD1-CG 3.19Å; D122-R178 IonicContact OD2-CZ 2.71Å; D122-R178 IonicContact OD2-NH1 3.83Å; D122-R178 PolarHBondContact OD2-NH1 2.89Å
123E68.9Low87.5Confident114 Ų11459.5 Ų59.553%0.53330%0.303SS..Hα-helixtrans-60.7-40.7177.2-74.7-68.4156.400112.5N127E123-N127 WeakPolarHBondContact O-CB 3.35Å; E123-N127 VanDerWaalsContact O-CG 3.23Å; E123-N127 PolarHBondContact O-N 3.42Å; E123-N127 VanDerWaalsContact O-N 3.15Å; E123-N127 PolarHBondContact O-ND2 3.03Å; E123-N127 PolarHBondContact OE2-ND2 3.26Å
124L74.8Confident87.5Confident48 Ų4858.9 Ų58.925%0.25131%0.309SS..Hα-helixtrans-68.1-41.6176.5-64.8177.7000112.2F67 C120 D122 Q128F67-L124 HydrophobicContact CD1-CD1 3.22Å; F67-L124 HydrophobicContact CD1-CD2 4.09Å; F67-L124 HydrophobicContact CD1-CG 4.26Å; F67-L124 HydrophobicContact CE1-CD1 3.21Å; F67-L124 HydrophobicContact CE1-CG 4.47Å; F67-L124 HydrophobicContact CG-CD1 4.46Å; F67-L124 HydrophobicContact CZ-CD1 4.46Å; C120-L124 WeakPolarHBondContact O-CD1 3.21Å; C120-L124 WeakPolarHBondContact O-CG 2.87Å; D122-L124 VanDerWaalsContact C-N 3.34Å; D122-L124 PolarHBondContact O-N 3.27Å; L124-Q128 WeakPolarHBondContact O-CG 3.49Å
125T84.2Confident87.9Confident5 Ų555 Ų553%0.03130%0.296CS..Hα-helixtrans-67.2-50.4-179.3-60.70000110.2L121 D122 N127 Q128 S163 N164 F166 K175L121-T125 WeakPolarHBondContact O-CB 3.25Å; L121-T125 PolarHBondContact O-N 2.97Å; L121-T125 PolarHBondContact O-OG1 3.31Å; D122-T125 PolarHBondContact O-N 3.43Å; T125-N127 PolarHBondContact O-N 3.49Å; T125-Q128 PolarHBondContact O-N 3.34Å; T125-S163 WeakPolarHBondContact CG2-O 3.41Å; T125-N164 WeakPolarHBondContact O-CB 3.38Å; T125-F166 HydrophobicContact CG2-CE1 4.43Å; T125-F166 HydrophobicContact CG2-CE2 4.39Å; T125-F166 HydrophobicContact CG2-CZ 3.67Å; T125-K175 HydrophobicContact CG2-CD 4.26Å; T125-K175 PolarHBondContact OG1-NZ 3.37Å
126C87.5Confident88Confident9 Ų963 Ų636%0.06132%0.323CS..Hα-helixtrans-82.1-17.2-167.5-56.10000112.8D122 F144 C176D122-C126 WeakPolarHBondContact O-CB 3.16Å; D122-C126 PolarHBondContact O-N 3.31Å; D122-C126 PolarHBondContact O-SG 2.99Å; C126-F144 HydrophobicContact CB-CD1 4.11Å; C126-F144 WeakPolarHBondContact O-CD1 3.04Å; C126-C176 HydrophobicContact CB-CB 3.56Å; C126-C176 WeakPolarHBondContact CB-SG 3Å; C126-C176 WeakPolarHBondContact SG-CA 3.49Å; C126-C176 WeakPolarHBondContact SG-CB 3Å; C126-C176 CovalentContact SG-SG 2.02Å; C126-C176 PolarHBondContact SG-SG 2.78Å
127N82.4Confident88.1Confident68 Ų6864.5 Ų64.536%0.36434%0.339SS..Hα-helixtrans-91.8-8.4173.5-65.2-44000113.6E123 T125 R146E123-N127 WeakPolarHBondContact O-CB 3.35Å; E123-N127 VanDerWaalsContact O-CG 3.23Å; E123-N127 PolarHBondContact O-N 3.42Å; E123-N127 VanDerWaalsContact O-N 3.15Å; E123-N127 PolarHBondContact O-ND2 3.03Å; E123-N127 PolarHBondContact OE2-ND2 3.26Å; T125-N127 PolarHBondContact O-N 3.49Å; N127-R146 WeakPolarHBondContact OD1-CD 3.49Å; N127-R146 PolarHBondContact OD1-NE 3.2Å
128Q85.7Confident88.4Confident62 Ų6265.4 Ų65.429%0.2936%0.358SS..SBendtrans-67.5146.3174.2-84.3164.9-4.400111.1L124 T125 N162 S163 N164L124-Q128 WeakPolarHBondContact O-CG 3.49Å; T125-Q128 PolarHBondContact O-N 3.34Å; Q128-N162 HydrophobicContact CG-CB 4.44Å; Q128-S163 VanDerWaalsContact OE1-N 3.1Å; Q128-N164 HydrophobicContact CB-CB 3.94Å; Q128-N164 PolarHBondContact O-ND2 3.07Å
129K91.3Very high89.1Confident182 Ų18268.5 Ų68.579%0.79137%0.367SS*.PPolyproline II helixtrans-70.2159.7172.7-69.3-174.5176.2-179.10110.5D131 N162K129-D131 PolarHBondContact O-N 2.99Å; K129-N162 PolarHBondContact O-ND2 3.37Å; K129-N162 PolarHBondContact O-OD1 2.82Å
130M94Very high89.6Confident86 Ų8672.6 Ų72.642%0.42438%0.382SS..PPolyproline II helixtrans-58.5135.8165.7-176-93.4-72.700109.9A132 Y143 F154M130-A132 HydrophobicContact SD-CB 4.44Å; M130-Y143 HydrophobicContact CB-CD1 3.99Å; M130-Y143 HydrophobicContact CB-CD2 3.58Å; M130-Y143 HydrophobicContact CB-CE1 4.07Å; M130-Y143 HydrophobicContact CB-CE2 3.64Å; M130-Y143 HydrophobicContact CB-CG 3.76Å; M130-Y143 HydrophobicContact CG-CD1 3.84Å; M130-Y143 HydrophobicContact CG-CD2 4.3Å; M130-Y143 HydrophobicContact CG-CE1 4.08Å; M130-Y143 HydrophobicContact CG-CE2 4.5Å; M130-Y143 HydrophobicContact CG-CG 3.96Å; M130-F154 HydrophobicContact CE-CB 4.31Å; M130-F154 HydrophobicContact CG-CB 3.72Å; M130-F154 HydrophobicContact CG-CD1 4.06Å; M130-F154 HydrophobicContact CG-CD2 3.42Å; M130-F154 VanDerWaalsContact CG-CD2 3.42Å; M130-F154 HydrophobicContact CG-CE2 3.94Å; M130-F154 HydrophobicContact CG-CG 3.47Å; M130-F154 VanDerWaalsContact CG-CG 3.47Å; M130-F154 HydrophobicContact CG-CZ 4.44Å; M130-F154 HydrophobicContact SD-CB 4.05Å; M130-F154 HydrophobicContact SD-CD2 3.47Å; M130-F154 WeakPolarHBondContact SD-CD2 3.35Å; M130-F154 HydrophobicContact SD-CE2 4.13Å; M130-F154 HydrophobicContact SD-CG 3.99Å
131D95.3Very high90.1Very high66 Ų6674.1 Ų74.135%0.35339%0.39SS..  trans-137.5111.3178.1-170.9-14.4000110.1K129 G133 F154 G161 N162K129-D131 PolarHBondContact O-N 2.99Å; D131-G133 VanDerWaalsContact C-N 3.27Å; D131-G133 PolarHBondContact OD1-N 2.7Å; D131-F154 WeakPolarHBondContact O-CE2 3.2Å; D131-G161 VanDerWaalsContact CG-CA 3.48Å; D131-G161 WeakPolarHBondContact OD2-CA 3.21Å; D131-N162 VanDerWaalsContact CB-ND2 3.28Å; D131-N162 WeakPolarHBondContact CB-ND2 3.34Å
132A96.6Very high90.8Very high38 Ų3874.9 Ų74.931%0.31439%0.39SS..  trans-75.1-16.1179.100000112.8M130 T155 Y156 G157M130-A132 HydrophobicContact SD-CB 4.44Å; A132-T155 WeakPolarHBondContact CB-O 3.39Å; A132-Y156 WeakPolarHBondContact O-CD2 3.3Å; A132-G157 WeakPolarHBondContact O-CA 3.2Å; A132-G157 PolarHBondContact O-N 3.36Å
133G94.9Very high91.7Very high22 Ų2275.4 Ų75.423%0.22739%0.391CS..  trans68.8176-171.100000113.5D131D131-G133 VanDerWaalsContact C-N 3.27Å; D131-G133 PolarHBondContact OD1-N 2.7Å
134P96.8Very high93Very high84 Ų8470.8 Ų70.855%0.54537%0.369SS..SBendtrans-85.4-14.2-175.432.7-34.6000114.1E160P134-E160 WeakPolarHBondContact CD-OE2 3.38Å; P134-E160 VanDerWaalsContact CG-CD 3.48Å; P134-E160 HydrophobicContact CG-CG 4.2Å; P134-E160 WeakPolarHBondContact CG-OE2 3.14Å
135C97.8Very high93.8Very high57 Ų5770 Ų7039%0.38537%0.365SS..  trans-73162.1-179.6-73.50000112.8G157 C159C135-G157 CarbonylContact C-O 3.47Å; C135-G157 WeakPolarHBondContact CB-O 3.24Å; C135-G157 WeakPolarHBondContact O-CA 3.07Å; C135-C159 HydrophobicContact CB-CB 3.92Å; C135-C159 WeakPolarHBondContact CB-SG 3.05Å; C135-C159 PolarHBondContact N-SG 3.48Å; C135-C159 WeakPolarHBondContact SG-CB 3.28Å; C135-C159 CovalentContact SG-SG 2.01Å; C135-C159 PolarHBondContact SG-SG 2.83Å
136R96.6Very high94Very high249 Ų24977 Ų7794%0.9439%0.391SS*.  trans-108.916.9-173.6-60.7-177.3-178.5167.70.1114.4
137G95.7Very high94Very high32 Ų3283.7 Ų83.733%0.3343%0.426SS..  trans-66.5166.5168.900000111.7G157G137-G157 WeakPolarHBondContact CA-O 3.3Å; G137-G157 PolarHBondContact N-O 2.93Å; G137-G157 WeakPolarHBondContact O-CA 3.27Å
138A97.1Very high94.4Very high86 Ų8682.2 Ų82.271%0.71143%0.427SS*.  trans-128.772.4-179.600000110.2T155A138-T155 HydrophobicContact CB-CG2 4.05Å
139F97.3Very high94.6Very high117 Ų11786.7 Ų86.751%0.51345%0.446SS..EExtended strand (participates in β ladder)trans-98.1116.9179.4-57.7-81.6000109.7M141 Y156F139-M141 PolarHBondContact O-N 2.9Å; F139-Y156 HydrophobicContact CB-CD1 4.37Å; F139-Y156 WeakPolarHBondContact CD2-O 3.47Å; F139-Y156 PolarHBondContact N-O 2.78Å; F139-Y156 PolarHBondContact O-N 3.13Å
140Q97.8Very high94.8Very high140 Ų14083.1 Ų83.165%0.65443%0.43SS*.EExtended strand (participates in β ladder)trans-71116.8175.5-173.1174.313.300109.7
141M97.9Very high94.9Very high31 Ų3179.4 Ų79.415%0.15341%0.412CS..EExtended strand (participates in β ladder)trans-127.4173.7177.6-60.8-62.1-95.300109.4F139 P153 F154 Y156 R165 F166 E167F139-M141 PolarHBondContact O-N 2.9Å; M141-P153 CarbonylContact O-C 3.49Å; M141-P153 VanDerWaalsContact O-CA 3.23Å; M141-P153 WeakPolarHBondContact O-CA 3.18Å; M141-F154 HydrophobicContact CB-CD1 4.01Å; M141-F154 HydrophobicContact CB-CE1 3.49Å; M141-F154 VanDerWaalsContact CB-CE1 3.49Å; M141-F154 HydrophobicContact CB-CZ 3.92Å; M141-F154 PolarHBondContact N-O 3.13Å; M141-F154 PolarHBondContact O-N 3.34Å; M141-Y156 HydrophobicContact CG-CD1 4.44Å; M141-Y156 HydrophobicContact CG-CG 4.47Å; M141-R165 HydrophobicContact CB-CG 3.87Å; M141-R165 HydrophobicContact CE-CG 3.65Å; M141-R165 HydrophobicContact CG-CG 3.92Å; M141-F166 CarbonylContact C-O 3.58Å; M141-E167 HydrophobicContact CE-CG 3.87Å; M141-E167 HydrophobicContact SD-CG 4.41Å
142W97.9Very high95Very high55 Ų5578.4 Ų78.421%0.20841%0.406CS..EExtended strand (participates in β ladder)trans-118.7144.3177-65.678.5000109.7C151 E152 P153 R165 F166 T168 K169 C172W142-C151 HydrophobicContact CE3-CB 4.33Å; W142-E152 CarbonylContact C-O 3.53Å; W142-E152 WeakPolarHBondContact CA-O 3.36Å; W142-P153 HydrophobicContact CD2-CB 4.41Å; W142-P153 HydrophobicContact CE3-CB 4.41Å; W142-P153 HydrophobicContact CH2-CB 4.37Å; W142-P153 HydrophobicContact CH2-CG 4.44Å; W142-P153 HydrophobicContact CZ2-CB 4.37Å; W142-P153 HydrophobicContact CZ3-CB 4.4Å; W142-P153 HydrophobicContact CZ3-CG 4.43Å; W142-R165 CarbonylContact O-C 3.53Å; W142-R165 WeakPolarHBondContact O-CA 3.26Å; W142-F166 HydrophobicContact CB-CB 4.23Å; W142-F166 PolarHBondContact N-O 3.48Å; W142-F166 WeakPolarHBondContact O-CD2 3.31Å; W142-F166 PolarHBondContact O-N 3.14Å; W142-T168 VanDerWaalsContact CD1-C 3.48Å; W142-K169 VanDerWaalsContact CD1-N 3.33Å; W142-K169 HydrophobicContact CD2-CB 3.57Å; W142-K169 HydrophobicContact CD2-CG 4.13Å; W142-K169 HydrophobicContact CE3-CB 3.61Å; W142-K169 HydrophobicContact CE3-CD 4.15Å; W142-K169 HydrophobicContact CE3-CG 3.62Å; W142-K169 HydrophobicContact CG-CB 4.25Å; W142-K169 HydrophobicContact CH2-CB 3.83Å; W142-K169 HydrophobicContact CH2-CD 3.65Å; W142-K169 HydrophobicContact CH2-CG 3.96Å; W142-K169 HydrophobicContact CZ2-CB 3.79Å; W142-K169 HydrophobicContact CZ2-CD 4.39Å; W142-K169 HydrophobicContact CZ2-CG 4.42Å; W142-K169 HydrophobicContact CZ3-CB 3.74Å; W142-K169 HydrophobicContact CZ3-CD 3.5Å; W142-K169 HydrophobicContact CZ3-CG 3.52Å; W142-C172 HydrophobicContact CB-CB 4.17Å
143Y96Very high95.1Very high32 Ų3279.9 Ų79.913%0.12541%0.412CS..EExtended strand (participates in β ladder)trans-133.6154.7171.881.1-75.3000109.3M130 N145 C151 E152 F154 N164 C172M130-Y143 HydrophobicContact CB-CD1 3.99Å; M130-Y143 HydrophobicContact CB-CD2 3.58Å; M130-Y143 HydrophobicContact CB-CE1 4.07Å; M130-Y143 HydrophobicContact CB-CE2 3.64Å; M130-Y143 HydrophobicContact CB-CG 3.76Å; M130-Y143 HydrophobicContact CG-CD1 3.84Å; M130-Y143 HydrophobicContact CG-CD2 4.3Å; M130-Y143 HydrophobicContact CG-CE1 4.08Å; M130-Y143 HydrophobicContact CG-CE2 4.5Å; M130-Y143 HydrophobicContact CG-CG 3.96Å; Y143-N145 HydrophobicContact CE2-CB 3.71Å; Y143-N145 PolarHBondContact O-N 3Å; Y143-N145 PolarHBondContact OH-ND2 3.22Å; Y143-C151 CarbonylContact O-C 3.55Å; Y143-C151 VanDerWaalsContact O-CA 3.26Å; Y143-C151 WeakPolarHBondContact O-CA 2.99Å; Y143-E152 HydrophobicContact CD1-CB 4.22Å; Y143-E152 VanDerWaalsContact CD1-O 3.25Å; Y143-E152 WeakPolarHBondContact CD1-O 3.14Å; Y143-E152 HydrophobicContact CE1-CB 3.6Å; Y143-E152 PolarHBondContact N-O 3.19Å; Y143-E152 PolarHBondContact O-N 2.74Å; Y143-E152 PolarHBondContact OH-OE2 2.87Å; Y143-F154 HydrophobicContact CD1-CB 4.08Å; Y143-F154 AromaticContact CD1-CD1 3.8Å; Y143-F154 HydrophobicContact CD1-CD1 3.8Å; Y143-F154 HydrophobicContact CD1-CG 4.2Å; Y143-F154 HydrophobicContact CE1-CB 4.36Å; Y143-F154 HydrophobicContact CG-CD1 4.29Å; Y143-N164 WeakPolarHBondContact CB-O 3.26Å; Y143-C172 VanDerWaalsContact C-SG 3.56Å
144F95.1Very high95.2Very high18 Ų1879.6 Ų79.68%0.07940%0.404CS..EExtended strand (participates in β ladder)trans-84.6111.3171.8-173.9-103.9000109.8C126 R146 K149 N164 C176 N177C126-F144 HydrophobicContact CB-CD1 4.11Å; C126-F144 WeakPolarHBondContact O-CD1 3.04Å; F144-R146 HydrophobicContact CE1-CB 4.44Å; F144-R146 PolarHBondContact O-N 2.04Å; F144-K149 HydrophobicContact CZ-CB 4.46Å; F144-N164 PolarHBondContact N-OD1 3.22Å; F144-N164 PolarHBondContact O-ND2 3Å; F144-C176 HydrophobicContact CB-CB 3.46Å; F144-C176 VanDerWaalsContact CB-CB 3.46Å; F144-C176 HydrophobicContact CD1-CB 3.89Å; F144-C176 HydrophobicContact CD2-CB 3.36Å; F144-C176 HydrophobicContact CE1-CB 4.43Å; F144-C176 HydrophobicContact CE2-CB 3.99Å; F144-C176 HydrophobicContact CG-CB 3.29Å; F144-C176 HydrophobicContact CZ-CB 4.47Å; F144-N177 HydrophobicContact CE2-CB 4.34Å
145N93Very high95.3Very high32 Ų3279.9 Ų79.917%0.17141%0.405CS..EExtended strand (participates in β ladder)trans-77.7108.2168.6-177-22000108.4Y143 D147 G148 K149 K150 E152Y143-N145 HydrophobicContact CE2-CB 3.71Å; Y143-N145 PolarHBondContact O-N 3Å; Y143-N145 PolarHBondContact OH-ND2 3.22Å; N145-D147 PolarHBondContact OD1-N 2.83Å; N145-G148 CarbonylContact O-C 3.59Å; N145-G148 PolarHBondContact O-N 3.03Å; N145-G148 PolarHBondContact OD1-N 3.43Å; N145-K149 VanDerWaalsContact O-CA 3.28Å; N145-K149 WeakPolarHBondContact O-CA 3.32Å; N145-K149 PolarHBondContact O-N 2.03Å; N145-K150 WeakPolarHBondContact CB-O 3.29Å; N145-K150 PolarHBondContact N-O 2.85Å; N145-K150 PolarHBondContact O-N 3.01Å; N145-K150 VanDerWaalsContact O-N 3.12Å; N145-E152 HydrophobicContact CB-CG 4.18Å; N145-E152 WeakPolarHBondContact CB-OE2 3.29Å; N145-E152 PolarHBondContact ND2-OE2 2.87Å
146R87.7Confident95.3Very high150 Ų15078.3 Ų78.357%0.56639%0.391SS*.THydrogen-bonded Turntrans-64.6-39.7-179.4-172.5-175.8-174.1-96.11.3112.8N127 F144 K149N127-R146 WeakPolarHBondContact OD1-CD 3.49Å; N127-R146 PolarHBondContact OD1-NE 3.2Å; F144-R146 HydrophobicContact CE1-CB 4.44Å; F144-R146 PolarHBondContact O-N 2.04Å; R146-K149 WeakPolarHBondContact O-CG 3.01Å; R146-K149 PolarHBondContact O-N 3.37Å
147D87.9Confident95.3Very high150 Ų15066.7 Ų66.780%0.80235%0.349SS*.THydrogen-bonded Turntrans-68-41.7-179.5-62.2-37.1000110.6N145 K149N145-D147 PolarHBondContact OD1-N 2.83Å; D147-K149 VanDerWaalsContact C-N 3.31Å
148G90.2Very high95.2Very high37 Ų3766.9 Ų66.938%0.38135%0.351SS..THydrogen-bonded Turntrans-79-9.6173.600000114.8N145 K150N145-G148 CarbonylContact O-C 3.59Å; N145-G148 PolarHBondContact O-N 3.03Å; N145-G148 PolarHBondContact OD1-N 3.43Å; G148-K150 PolarHBondContact O-N 2.81Å
149K89.5Confident95.2Very high157 Ų15764.4 Ų64.468%0.68333%0.328SS*.THydrogen-bonded Turntrans45.440.8-170.7-61.1-178.2-178.6176.30113.6F144 N145 R146 D147F144-K149 HydrophobicContact CZ-CB 4.46Å; N145-K149 VanDerWaalsContact O-CA 3.28Å; N145-K149 WeakPolarHBondContact O-CA 3.32Å; N145-K149 PolarHBondContact O-N 2.03Å; R146-K149 WeakPolarHBondContact O-CG 3.01Å; R146-K149 PolarHBondContact O-N 3.37Å; D147-K149 VanDerWaalsContact C-N 3.31Å
150K95Very high94.9Very high107 Ų10765.6 Ų65.647%0.46534%0.335SS..EExtended strand (participates in β ladder)trans-149.4152.4-174.869.2-173.4-174.1176.20111.6N145 G148 E152N145-K150 WeakPolarHBondContact CB-O 3.29Å; N145-K150 PolarHBondContact N-O 2.85Å; N145-K150 PolarHBondContact O-N 3.01Å; N145-K150 VanDerWaalsContact O-N 3.12Å; G148-K150 PolarHBondContact O-N 2.81Å; K150-E152 HydrophobicContact CD-CG 4.44Å; K150-E152 WeakPolarHBondContact CE-OE1 3.33Å; K150-E152 HydrophobicContact CG-CG 4Å; K150-E152 IonicContact NZ-OE1 3.34Å; K150-E152 PolarHBondContact NZ-OE1 2.97Å; K150-E152 VanDerWaalsContact NZ-OE1 3.07Å
151C97Very high94.4Very high8 Ų860.3 Ų60.35%0.05432%0.318CS..EExtended strand (participates in β ladder)trans-78.5124.5172.2-67.90000110.9W142 Y143 K169 C172 D173W142-C151 HydrophobicContact CE3-CB 4.33Å; Y143-C151 CarbonylContact O-C 3.55Å; Y143-C151 VanDerWaalsContact O-CA 3.26Å; Y143-C151 WeakPolarHBondContact O-CA 2.99Å; C151-K169 HydrophobicContact CB-CG 4.26Å; C151-C172 HydrophobicContact CB-CB 3.72Å; C151-C172 WeakPolarHBondContact CB-SG 3.33Å; C151-C172 WeakPolarHBondContact SG-CB 3.36Å; C151-C172 CovalentContact SG-SG 2.03Å; C151-C172 PolarHBondContact SG-SG 3.06Å; C151-D173 PolarHBondContact SG-N 3.14Å; C151-D173 PolarHBondContact SG-OD1 3.43Å
152E97.6Very high93.9Very high45 Ų4560.3 Ų60.321%0.2132%0.319CS..EExtended strand (participates in β ladder)trans-119.8147.7180-65.4-174.7146.800110.3W142 Y143 N145 K150W142-E152 CarbonylContact C-O 3.53Å; W142-E152 WeakPolarHBondContact CA-O 3.36Å; Y143-E152 HydrophobicContact CD1-CB 4.22Å; Y143-E152 VanDerWaalsContact CD1-O 3.25Å; Y143-E152 WeakPolarHBondContact CD1-O 3.14Å; Y143-E152 HydrophobicContact CE1-CB 3.6Å; Y143-E152 PolarHBondContact N-O 3.19Å; Y143-E152 PolarHBondContact O-N 2.74Å; Y143-E152 PolarHBondContact OH-OE2 2.87Å; N145-E152 HydrophobicContact CB-CG 4.18Å; N145-E152 WeakPolarHBondContact CB-OE2 3.29Å; N145-E152 PolarHBondContact ND2-OE2 2.87Å; K150-E152 HydrophobicContact CD-CG 4.44Å; K150-E152 WeakPolarHBondContact CE-OE1 3.33Å; K150-E152 HydrophobicContact CG-CG 4Å; K150-E152 IonicContact NZ-OE1 3.34Å; K150-E152 PolarHBondContact NZ-OE1 2.97Å; K150-E152 VanDerWaalsContact NZ-OE1 3.07Å
153P97.7Very high93.5Very high69 Ų6960.2 Ų60.245%0.44833%0.327SS..EExtended strand (participates in β ladder)trans-74.9151.517432.5-34.2000110.9M141 W142M141-P153 CarbonylContact O-C 3.49Å; M141-P153 VanDerWaalsContact O-CA 3.23Å; M141-P153 WeakPolarHBondContact O-CA 3.18Å; W142-P153 HydrophobicContact CD2-CB 4.41Å; W142-P153 HydrophobicContact CE3-CB 4.41Å; W142-P153 HydrophobicContact CH2-CB 4.37Å; W142-P153 HydrophobicContact CH2-CG 4.44Å; W142-P153 HydrophobicContact CZ2-CB 4.37Å; W142-P153 HydrophobicContact CZ3-CB 4.4Å; W142-P153 HydrophobicContact CZ3-CG 4.43Å
154F97.8Very high93.3Very high15 Ų1558.7 Ų58.77%0.06632%0.321CS..EExtended strand (participates in β ladder)trans-148.4163.4169.779.1-74.5000111.2M130 D131 M141 Y143 Y156 R165M130-F154 HydrophobicContact CE-CB 4.31Å; M130-F154 HydrophobicContact CG-CB 3.72Å; M130-F154 HydrophobicContact CG-CD1 4.06Å; M130-F154 HydrophobicContact CG-CD2 3.42Å; M130-F154 VanDerWaalsContact CG-CD2 3.42Å; M130-F154 HydrophobicContact CG-CE2 3.94Å; M130-F154 HydrophobicContact CG-CG 3.47Å; M130-F154 VanDerWaalsContact CG-CG 3.47Å; M130-F154 HydrophobicContact CG-CZ 4.44Å; M130-F154 HydrophobicContact SD-CB 4.05Å; M130-F154 HydrophobicContact SD-CD2 3.47Å; M130-F154 WeakPolarHBondContact SD-CD2 3.35Å; M130-F154 HydrophobicContact SD-CE2 4.13Å; M130-F154 HydrophobicContact SD-CG 3.99Å; D131-F154 WeakPolarHBondContact O-CE2 3.2Å; M141-F154 HydrophobicContact CB-CD1 4.01Å; M141-F154 HydrophobicContact CB-CE1 3.49Å; M141-F154 VanDerWaalsContact CB-CE1 3.49Å; M141-F154 HydrophobicContact CB-CZ 3.92Å; M141-F154 PolarHBondContact N-O 3.13Å; M141-F154 PolarHBondContact O-N 3.34Å; Y143-F154 HydrophobicContact CD1-CB 4.08Å; Y143-F154 AromaticContact CD1-CD1 3.8Å; Y143-F154 HydrophobicContact CD1-CD1 3.8Å; Y143-F154 HydrophobicContact CD1-CG 4.2Å; Y143-F154 HydrophobicContact CE1-CB 4.36Å; Y143-F154 HydrophobicContact CG-CD1 4.29Å; F154-Y156 HydrophobicContact CE2-CD2 4.46Å; F154-R165 HydrophobicContact CE1-CB 4.37Å; F154-R165 HydrophobicContact CE1-CG 4.09Å; F154-R165 HydrophobicContact CZ-CB 4.05Å; F154-R165 HydrophobicContact CZ-CG 3.72Å
155T98.1Very high93.3Very high90 Ų9061.1 Ų61.155%0.55233%0.329SS*.EExtended strand (participates in β ladder)trans-93.3114174.7-55.60000109.6A132 A138A132-T155 WeakPolarHBondContact CB-O 3.39Å; A138-T155 HydrophobicContact CB-CG2 4.05Å
156Y97.4Very high93.5Very high24 Ų2460.6 Ų60.69%0.09433%0.325CS..EExtended strand (participates in β ladder)trans-90.7133.3173.2174.5-123.2000110.6A132 F139 M141 F154 G158 C159 E160 R165A132-Y156 WeakPolarHBondContact O-CD2 3.3Å; F139-Y156 HydrophobicContact CB-CD1 4.37Å; F139-Y156 WeakPolarHBondContact CD2-O 3.47Å; F139-Y156 PolarHBondContact N-O 2.78Å; F139-Y156 PolarHBondContact O-N 3.13Å; M141-Y156 HydrophobicContact CG-CD1 4.44Å; M141-Y156 HydrophobicContact CG-CG 4.47Å; F154-Y156 HydrophobicContact CE2-CD2 4.46Å; Y156-G158 VanDerWaalsContact CE1-C 3.49Å; Y156-G158 VanDerWaalsContact CZ-C 3.47Å; Y156-G158 PolarHBondContact O-N 2.85Å; Y156-C159 VanDerWaalsContact CE2-O 3.31Å; Y156-C159 WeakPolarHBondContact CE2-O 3.21Å; Y156-C159 VanDerWaalsContact CZ-N 3.35Å; Y156-C159 WeakPolarHBondContact OH-CA 3.38Å; Y156-C159 PolarHBondContact OH-N 2.94Å; Y156-C159 VanDerWaalsContact OH-N 3.15Å; Y156-C159 PolarHBondContact OH-O 2.78Å; Y156-E160 PolarHBondContact OH-N 2.75Å; Y156-E160 PolarHBondContact OH-O 3.49Å; Y156-E160 VanDerWaalsContact OH-O 3.05Å; Y156-R165 VanDerWaalsContact CZ-CZ 3.43Å; Y156-R165 VanDerWaalsContact CZ-NH1 3.33Å; Y156-R165 PolarHBondContact OH-NH1 2.85Å; Y156-R165 PolarHBondContact OH-NH2 2.93Å
157G97.4Very high93.9Very high6 Ų661 Ų616%0.06233%0.334CS..  trans-68.9-16-178.500000114.7A132 C135 G137A132-G157 WeakPolarHBondContact O-CA 3.2Å; A132-G157 PolarHBondContact O-N 3.36Å; C135-G157 CarbonylContact C-O 3.47Å; C135-G157 WeakPolarHBondContact CB-O 3.24Å; C135-G157 WeakPolarHBondContact O-CA 3.07Å; G137-G157 WeakPolarHBondContact CA-O 3.3Å; G137-G157 PolarHBondContact N-O 2.93Å; G137-G157 WeakPolarHBondContact O-CA 3.27Å
158G94.8Very high94.3Very high36 Ų3657.3 Ų57.337%0.37132%0.317SS..SBendtrans100.2-6.4177.800000115.4Y156Y156-G158 VanDerWaalsContact CE1-C 3.49Å; Y156-G158 VanDerWaalsContact CZ-C 3.47Å; Y156-G158 PolarHBondContact O-N 2.85Å
159C95.2Very high94.6Very high34 Ų3460 Ų6023%0.2332%0.318CS..SBendtrans-141.4157.5172.973.30000112.6C135 Y156C135-C159 HydrophobicContact CB-CB 3.92Å; C135-C159 WeakPolarHBondContact CB-SG 3.05Å; C135-C159 PolarHBondContact N-SG 3.48Å; C135-C159 WeakPolarHBondContact SG-CB 3.28Å; C135-C159 CovalentContact SG-SG 2.01Å; C135-C159 PolarHBondContact SG-SG 2.83Å; Y156-C159 VanDerWaalsContact CE2-O 3.31Å; Y156-C159 WeakPolarHBondContact CE2-O 3.21Å; Y156-C159 VanDerWaalsContact CZ-N 3.35Å; Y156-C159 WeakPolarHBondContact OH-CA 3.38Å; Y156-C159 PolarHBondContact OH-N 2.94Å; Y156-C159 VanDerWaalsContact OH-N 3.15Å; Y156-C159 PolarHBondContact OH-O 2.78Å
160E91Very high94.9Very high142 Ų14255.8 Ų55.866%0.66431%0.312SS*.  trans56.3-135.7-179.4-53.9-178.8-167.900113.8P134 Y156 R165P134-E160 WeakPolarHBondContact CD-OE2 3.38Å; P134-E160 VanDerWaalsContact CG-CD 3.48Å; P134-E160 HydrophobicContact CG-CG 4.2Å; P134-E160 WeakPolarHBondContact CG-OE2 3.14Å; Y156-E160 PolarHBondContact OH-N 2.75Å; Y156-E160 PolarHBondContact OH-O 3.49Å; Y156-E160 VanDerWaalsContact OH-O 3.05Å; E160-R165 PolarHBondContact O-NH1 2.81Å; E160-R165 PolarHBondContact O-NH2 2.96Å
161G87.7Confident94.9Very high29 Ų2952.7 Ų52.730%0.29931%0.307SS..  trans74.8-162.2-174.600000113.8D131D131-G161 VanDerWaalsContact CG-CA 3.48Å; D131-G161 WeakPolarHBondContact OD2-CA 3.21Å
162N87.5Confident94.7Very high31 Ų3152.3 Ų52.317%0.16630%0.304CS..  trans-123.6-177.7-179.768.450.9000112.9Q128 K129 D131 N164 R165Q128-N162 HydrophobicContact CG-CB 4.44Å; K129-N162 PolarHBondContact O-ND2 3.37Å; K129-N162 PolarHBondContact O-OD1 2.82Å; D131-N162 VanDerWaalsContact CB-ND2 3.28Å; D131-N162 WeakPolarHBondContact CB-ND2 3.34Å; N162-N164 VanDerWaalsContact C-N 3.29Å; N162-N164 PolarHBondContact O-N 3.27Å; N162-N164 VanDerWaalsContact OD1-CB 3.28Å; N162-N164 WeakPolarHBondContact OD1-CB 3.47Å; N162-N164 PolarHBondContact OD1-N 2.89Å; N162-R165 PolarHBondContact O-NH1 2.86Å
163S89Confident94.5Very high53 Ų5352 Ų5237%0.37130%0.304SS..SBendtrans-77.6-12.2-173.2-61.70000113.5T125 Q128 R165T125-S163 WeakPolarHBondContact CG2-O 3.41Å; Q128-S163 VanDerWaalsContact OE1-N 3.1Å; S163-R165 PolarHBondContact O-N 3.43Å
164N93.3Very high94.1Very high0 Ų056 Ų560%031%0.314CS..  trans-73.657.1173.6-159.71.8000111.2T125 Q128 Y143 F144 N162 F166T125-N164 WeakPolarHBondContact O-CB 3.38Å; Q128-N164 HydrophobicContact CB-CB 3.94Å; Q128-N164 PolarHBondContact O-ND2 3.07Å; Y143-N164 WeakPolarHBondContact CB-O 3.26Å; F144-N164 PolarHBondContact N-OD1 3.22Å; F144-N164 PolarHBondContact O-ND2 3Å; N162-N164 VanDerWaalsContact C-N 3.29Å; N162-N164 PolarHBondContact O-N 3.27Å; N162-N164 VanDerWaalsContact OD1-CB 3.28Å; N162-N164 WeakPolarHBondContact OD1-CB 3.47Å; N162-N164 PolarHBondContact OD1-N 2.89Å; N164-F166 WeakPolarHBondContact OD1-CE2 3.38Å
165R94.8Very high93.6Very high69 Ų6958 Ų5826%0.2632%0.323SS..  trans-147.3117.2-174-179.2174.365.8-128.75.5108.8M141 W142 F154 Y156 E160 N162 S163M141-R165 HydrophobicContact CB-CG 3.87Å; M141-R165 HydrophobicContact CE-CG 3.65Å; M141-R165 HydrophobicContact CG-CG 3.92Å; W142-R165 CarbonylContact O-C 3.53Å; W142-R165 WeakPolarHBondContact O-CA 3.26Å; F154-R165 HydrophobicContact CE1-CB 4.37Å; F154-R165 HydrophobicContact CE1-CG 4.09Å; F154-R165 HydrophobicContact CZ-CB 4.05Å; F154-R165 HydrophobicContact CZ-CG 3.72Å; Y156-R165 VanDerWaalsContact CZ-CZ 3.43Å; Y156-R165 VanDerWaalsContact CZ-NH1 3.33Å; Y156-R165 PolarHBondContact OH-NH1 2.85Å; Y156-R165 PolarHBondContact OH-NH2 2.93Å; E160-R165 PolarHBondContact O-NH1 2.81Å; E160-R165 PolarHBondContact O-NH2 2.96Å; N162-R165 PolarHBondContact O-NH1 2.86Å; S163-R165 PolarHBondContact O-N 3.43Å
166F96.2Very high93.2Very high20 Ų2054.4 Ų54.49%0.08830%0.301CS..BIsolated β-bridgetrans-128.1139.4-174.5-54.9-83.3000109.8T125 M141 W142 N164 T168 A171 C172 K175T125-F166 HydrophobicContact CG2-CE1 4.43Å; T125-F166 HydrophobicContact CG2-CE2 4.39Å; T125-F166 HydrophobicContact CG2-CZ 3.67Å; M141-F166 CarbonylContact C-O 3.58Å; W142-F166 HydrophobicContact CB-CB 4.23Å; W142-F166 PolarHBondContact N-O 3.48Å; W142-F166 WeakPolarHBondContact O-CD2 3.31Å; W142-F166 PolarHBondContact O-N 3.14Å; N164-F166 WeakPolarHBondContact OD1-CE2 3.38Å; F166-T168 PolarHBondContact O-N 3.18Å; F166-A171 HydrophobicContact CB-CB 4.38Å; F166-A171 HydrophobicContact CD1-CB 4.41Å; F166-C172 HydrophobicContact CB-CB 3.88Å; F166-C172 HydrophobicContact CD1-CB 4.43Å; F166-C172 HydrophobicContact CD2-CB 3.36Å; F166-C172 HydrophobicContact CE2-CB 3.95Å; F166-C172 HydrophobicContact CG-CB 3.63Å; F166-K175 HydrophobicContact CE1-CB 4.02Å; F166-K175 HydrophobicContact CE1-CD 3.51Å; F166-K175 HydrophobicContact CE1-CG 4.34Å; F166-K175 HydrophobicContact CZ-CB 4.2Å; F166-K175 HydrophobicContact CZ-CD 3.78Å; F166-K175 HydrophobicContact CZ-CG 4.45Å
167E96.4Very high92.6Very high160 Ų16056.5 Ų56.575%0.74831%0.314SS*.SBendtrans-65.5-30.1176.9-66.3175.2-179.300112.1M141M141-E167 HydrophobicContact CE-CG 3.87Å; M141-E167 HydrophobicContact SD-CG 4.41Å
168T97.3Very high91.2Very high71 Ų7161.4 Ų61.444%0.43633%0.331SS..SBendtrans-132.6149.4-177.668.70000112.3W142 F166 A170 A171 C172W142-T168 VanDerWaalsContact CD1-C 3.48Å; F166-T168 PolarHBondContact O-N 3.18Å; T168-A170 PolarHBondContact O-N 3.12Å; T168-A171 PolarHBondContact O-N 2.97Å; T168-A171 WeakPolarHBondContact OG1-CB 3.42Å; T168-A171 PolarHBondContact OG1-N 3.12Å; T168-A171 VanDerWaalsContact OG1-N 3.16Å; T168-C172 PolarHBondContact O-N 3.45Å; T168-C172 VanDerWaalsContact O-N 3.16Å
169K96.7Very high89.2Confident94 Ų9463.2 Ų63.241%0.40935%0.349SS..Hα-helixtrans-53.9-42.3171.4-170.6179.4-177.9-73.60111.7W142 C151 A171 C172 D173W142-K169 VanDerWaalsContact CD1-N 3.33Å; W142-K169 HydrophobicContact CD2-CB 3.57Å; W142-K169 HydrophobicContact CD2-CG 4.13Å; W142-K169 HydrophobicContact CE3-CB 3.61Å; W142-K169 HydrophobicContact CE3-CD 4.15Å; W142-K169 HydrophobicContact CE3-CG 3.62Å; W142-K169 HydrophobicContact CG-CB 4.25Å; W142-K169 HydrophobicContact CH2-CB 3.83Å; W142-K169 HydrophobicContact CH2-CD 3.65Å; W142-K169 HydrophobicContact CH2-CG 3.96Å; W142-K169 HydrophobicContact CZ2-CB 3.79Å; W142-K169 HydrophobicContact CZ2-CD 4.39Å; W142-K169 HydrophobicContact CZ2-CG 4.42Å; W142-K169 HydrophobicContact CZ3-CB 3.74Å; W142-K169 HydrophobicContact CZ3-CD 3.5Å; W142-K169 HydrophobicContact CZ3-CG 3.52Å; C151-K169 HydrophobicContact CB-CG 4.26Å; K169-A171 PolarHBondContact O-N 2.91Å; K169-C172 WeakPolarHBondContact O-CB 3.21Å; K169-C172 PolarHBondContact O-N 3.31Å; K169-D173 WeakPolarHBondContact CG-OD2 3.27Å; K169-D173 IonicContact NZ-OD2 3.07Å; K169-D173 PolarHBondContact NZ-OD2 2.78Å; K169-D173 WeakPolarHBondContact O-CB 3.33Å; K169-D173 PolarHBondContact O-N 2.61Å
170A95.5Very high86.7Confident69 Ų6966.9 Ų66.957%0.5737%0.371SS*.Hα-helixtrans-63.6-39.8-178.700000112.4T168 K174T168-A170 PolarHBondContact O-N 3.12Å; A170-K174 WeakPolarHBondContact O-CB 3.18Å; A170-K174 PolarHBondContact O-N 3.06Å
171A94Very high84Confident42 Ų4267 Ų6735%0.34738%0.375SS..Hα-helixtrans-64.5-43.9174.300000111.6F166 T168 K169 K175F166-A171 HydrophobicContact CB-CB 4.38Å; F166-A171 HydrophobicContact CD1-CB 4.41Å; T168-A171 PolarHBondContact O-N 2.97Å; T168-A171 WeakPolarHBondContact OG1-CB 3.42Å; T168-A171 PolarHBondContact OG1-N 3.12Å; T168-A171 VanDerWaalsContact OG1-N 3.16Å; K169-A171 PolarHBondContact O-N 2.91Å; A171-K175 WeakPolarHBondContact O-CB 3.26Å; A171-K175 PolarHBondContact O-N 3.09Å; A171-K175 VanDerWaalsContact O-N 3.09Å
172C94.4Very high81.9Confident0 Ų071.7 Ų71.70%040%0.398CS..Hα-helixtrans-60.1-51.5174.7178.70000111.7W142 Y143 C151 F166 T168 K169 K174 K175 C176W142-C172 HydrophobicContact CB-CB 4.17Å; Y143-C172 VanDerWaalsContact C-SG 3.56Å; C151-C172 HydrophobicContact CB-CB 3.72Å; C151-C172 WeakPolarHBondContact CB-SG 3.33Å; C151-C172 WeakPolarHBondContact SG-CB 3.36Å; C151-C172 CovalentContact SG-SG 2.03Å; C151-C172 PolarHBondContact SG-SG 3.06Å; F166-C172 HydrophobicContact CB-CB 3.88Å; F166-C172 HydrophobicContact CD1-CB 4.43Å; F166-C172 HydrophobicContact CD2-CB 3.36Å; F166-C172 HydrophobicContact CE2-CB 3.95Å; F166-C172 HydrophobicContact CG-CB 3.63Å; T168-C172 PolarHBondContact O-N 3.45Å; T168-C172 VanDerWaalsContact O-N 3.16Å; K169-C172 WeakPolarHBondContact O-CB 3.21Å; K169-C172 PolarHBondContact O-N 3.31Å; C172-K174 PolarHBondContact O-N 2.92Å; C172-K175 PolarHBondContact O-N 3.44Å; C172-K175 VanDerWaalsContact O-N 3.13Å; C172-C176 PolarHBondContact O-N 3.49Å
173D93.1Very high79.4Confident37 Ų3782.1 Ų82.120%0.19844%0.435CS..Hα-helixtrans-61.9-45.1-178.6-82.1-39.4000110.7C151 K169 K175 N177C151-D173 PolarHBondContact SG-N 3.14Å; C151-D173 PolarHBondContact SG-OD1 3.43Å; K169-D173 WeakPolarHBondContact CG-OD2 3.27Å; K169-D173 IonicContact NZ-OD2 3.07Å; K169-D173 PolarHBondContact NZ-OD2 2.78Å; K169-D173 WeakPolarHBondContact O-CB 3.33Å; K169-D173 PolarHBondContact O-N 2.61Å; D173-K175 PolarHBondContact O-N 3.33Å; D173-N177 HydrophobicContact CB-CB 4.24Å; D173-N177 WeakPolarHBondContact O-CA 2.91Å; D173-N177 WeakPolarHBondContact O-CB 3.32Å; D173-N177 PolarHBondContact O-N 3.33Å; D173-N177 PolarHBondContact OD1-ND2 2.92Å; D173-N177 VanDerWaalsContact OD1-ND2 3.1Å
174K89.7Confident76.8Confident155 Ų15590.3 Ų90.367%0.67446%0.458SS*.Hα-helixtrans-58.4-37.6177.2-176.9-179.7178.7-177.40111.5A170 C172 R178A170-K174 WeakPolarHBondContact O-CB 3.18Å; A170-K174 PolarHBondContact O-N 3.06Å; C172-K174 PolarHBondContact O-N 2.92Å; K174-R178 PolarHBondContact O-NE 2.88Å; K174-R178 PolarHBondContact O-NH2 3.43Å
175K87Confident74.1Confident57 Ų57100.2 Ų100.225%0.24850%0.501CS..Hα-helixtrans-82.5-51.1-177.6-164.4176.5-174.2-175.90112.2D122 T125 F166 A171 C172 D173D122-K175 HydrophobicContact CB-CG 4.49Å; D122-K175 WeakPolarHBondContact OD1-CE 3.42Å; D122-K175 VanDerWaalsContact OD1-CG 3.22Å; D122-K175 WeakPolarHBondContact OD1-CG 3.19Å; T125-K175 HydrophobicContact CG2-CD 4.26Å; T125-K175 PolarHBondContact OG1-NZ 3.37Å; F166-K175 HydrophobicContact CE1-CB 4.02Å; F166-K175 HydrophobicContact CE1-CD 3.51Å; F166-K175 HydrophobicContact CE1-CG 4.34Å; F166-K175 HydrophobicContact CZ-CB 4.2Å; F166-K175 HydrophobicContact CZ-CD 3.78Å; F166-K175 HydrophobicContact CZ-CG 4.45Å; A171-K175 WeakPolarHBondContact O-CB 3.26Å; A171-K175 PolarHBondContact O-N 3.09Å; A171-K175 VanDerWaalsContact O-N 3.09Å; C172-K175 PolarHBondContact O-N 3.44Å; C172-K175 VanDerWaalsContact O-N 3.13Å; D173-K175 PolarHBondContact O-N 3.33Å
176C89.3Confident71.1Confident14 Ų14112.5 Ų112.510%0.09555%0.548CS..Hα-helixtrans-102.4-20.2-166.4-620000114.9C126 F144 C172 R178C126-C176 HydrophobicContact CB-CB 3.56Å; C126-C176 WeakPolarHBondContact CB-SG 3Å; C126-C176 WeakPolarHBondContact SG-CA 3.49Å; C126-C176 WeakPolarHBondContact SG-CB 3Å; C126-C176 CovalentContact SG-SG 2.02Å; C126-C176 PolarHBondContact SG-SG 2.78Å; F144-C176 HydrophobicContact CB-CB 3.46Å; F144-C176 VanDerWaalsContact CB-CB 3.46Å; F144-C176 HydrophobicContact CD1-CB 3.89Å; F144-C176 HydrophobicContact CD2-CB 3.36Å; F144-C176 HydrophobicContact CE1-CB 4.43Å; F144-C176 HydrophobicContact CE2-CB 3.99Å; F144-C176 HydrophobicContact CG-CB 3.29Å; F144-C176 HydrophobicContact CZ-CB 4.47Å; C172-C176 PolarHBondContact O-N 3.49Å; C176-R178 VanDerWaalsContact C-N 3.29Å; C176-R178 PolarHBondContact O-N 2.01Å
177N83.8Confident69.9Low67 Ų67117.2 Ų117.236%0.35857%0.57SS.*  trans-94.444.9-176.3-154.2-7000112.1F144 D173F144-N177 HydrophobicContact CE2-CB 4.34Å; D173-N177 HydrophobicContact CB-CB 4.24Å; D173-N177 WeakPolarHBondContact O-CA 2.91Å; D173-N177 WeakPolarHBondContact O-CB 3.32Å; D173-N177 PolarHBondContact O-N 3.33Å; D173-N177 PolarHBondContact OD1-ND2 2.92Å; D173-N177 VanDerWaalsContact OD1-ND2 3.1Å
178R67.8Low68.5Low109 Ų109114.9 Ų114.941%0.41156%0.561SS.*  trans-94.610.3-179.2-65.8-170.8-174136.79.3114.4D122 K174 C176D122-R178 IonicContact OD2-CZ 2.71Å; D122-R178 IonicContact OD2-NH1 3.83Å; D122-R178 PolarHBondContact OD2-NH1 2.89Å; K174-R178 PolarHBondContact O-NE 2.88Å; K174-R178 PolarHBondContact O-NH2 3.43Å; C176-R178 VanDerWaalsContact C-N 3.29Å; C176-R178 PolarHBondContact O-N 2.01Å
179G52.9Low66.9Low74 Ų74117.3 Ų117.376%0.76357%0.568SS**SBendtrans-94.45.8-170.900000118.1
180V44Very low65.1Low112 Ų112118.7 Ų118.768%0.67958%0.578SS**SBendtrans-99.2-18.3175.9-1760000113
181N33.9Very low63.2Low143 Ų143121.8 Ų121.877%0.76558%0.578SS**SBendtrans-119.67.2-165.9-75.6-27.2000117.7
182V42.9Very low61.2Low128 Ų128127.1 Ų127.178%0.77659%0.593SS**SBendtrans-105-3.8-179.7-169.60000113.8
183R36.4Very low58.8Low250 Ų250136.2 Ų136.294%0.94364%0.636SS**SBendtrans-100.320175.3-69.5-166.4177.4-172.8-0115.1
184R33.1Very low56.2Low226 Ų226143.8 Ų143.885%0.85367%0.669SS**  trans-138.166178.1-66.9-171.7-179.2175.61.1112.7
185K37.1Very low53.4Low208 Ų208142.9 Ų142.990%0.90467%0.669SS**  trans-127.2118.4143.5-91.1-175.1175.4179.50106.7
186R32.3Very low50.3Low327 Ų327150.7 Ų150.7100%1.23471%0.707SS**  trans-49.30172-92.6174.8160174.4-6.3111.5

Retrieved 186 of 186 residues in 593.2 ms (Link to these results)

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