A0A3Q0KMR2_SCHMA Loading...

guanylate kinase

AlphaFold DB , UniProt , Accession A0A3Q0KMR2, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 196 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
1M46.7Very low62.6Low206 Ų20693 Ų93100%1.01547%0.471SS*.  0122.10-83.3179.1-92.900106.9
2S51Low65.4Low96 Ų9685.3 Ų85.367%0.67143%0.432SS*.  trans-68.6127.5-179.155.30000110.2
3E58.9Low67.9Low138 Ų13878.7 Ų78.765%0.64540%0.399SS*.  trans-61.9137.9170.1-63.9-172.3148.200109.9N5 N35E3-N5 PolarHBondContact O-N 3.3Å; E3-N35 PolarHBondContact OE1-ND2 2.68Å
4L58Low70Confident14 Ų1473.1 Ų73.17%0.07337%0.37CS..  trans-78.3108.5165.8-105.988.5000107.5L6 Y33 S36 I187 K191L4-L6 HydrophobicContact CB-CD1 4.15Å; L4-L6 HydrophobicContact CB-CG 4.11Å; L4-L6 HydrophobicContact CD2-CD1 4.01Å; L4-L6 HydrophobicContact CD2-CD2 4.14Å; L4-L6 HydrophobicContact CD2-CG 4.29Å; L4-Y33 HydrophobicContact CD1-CD1 3.75Å; L4-Y33 HydrophobicContact CD1-CE1 3.35Å; L4-Y33 HydrophobicContact CD1-CE2 4.46Å; L4-Y33 HydrophobicContact CD1-CG 4.45Å; L4-S36 PolarHBondContact N-OG 2.97Å; L4-S36 PolarHBondContact O-OG 2.89Å; L4-I187 HydrophobicContact CD1-CG2 4.31Å; L4-I187 HydrophobicContact CD2-CD1 4.25Å; L4-I187 HydrophobicContact CD2-CG2 4.29Å; L4-K191 HydrophobicContact CD2-CG 3.91Å
5N55Low71.8Confident118 Ų11868.2 Ų68.263%0.63135%0.346SS*.  trans-75.3121.4169.7-170.27.7000109.1E3 E7E3-N5 PolarHBondContact O-N 3.3Å; N5-E7 WeakPolarHBondContact OD1-CG 3.22Å
6L57.4Low73.2Confident14 Ų1463.9 Ų63.97%0.07332%0.324CS..  trans-137.636.7-171.1-65.9177000111.4L4 L8 K9 V102 I190 L194L4-L6 HydrophobicContact CB-CD1 4.15Å; L4-L6 HydrophobicContact CB-CG 4.11Å; L4-L6 HydrophobicContact CD2-CD1 4.01Å; L4-L6 HydrophobicContact CD2-CD2 4.14Å; L4-L6 HydrophobicContact CD2-CG 4.29Å; L6-L8 VanDerWaalsContact C-N 3.29Å; L6-L8 PolarHBondContact O-N 2.96Å; L6-K9 HydrophobicContact CB-CD 3.81Å; L6-K9 HydrophobicContact CB-CG 3.8Å; L6-K9 WeakPolarHBondContact O-CD 3.48Å; L6-K9 WeakPolarHBondContact O-CE 3.41Å; L6-K9 WeakPolarHBondContact O-CG 3.5Å; L6-V102 HydrophobicContact CB-CG2 4.31Å; L6-V102 HydrophobicContact CD1-CG2 3.29Å; L6-V102 HydrophobicContact CG-CG2 4.44Å; L6-I190 HydrophobicContact CD1-CG2 4.19Å; L6-L194 HydrophobicContact CB-CD1 4.03Å; L6-L194 HydrophobicContact CD1-CD1 3.78Å; L6-L194 HydrophobicContact CD2-CB 3.92Å; L6-L194 HydrophobicContact CD2-CD1 3.37Å; L6-L194 HydrophobicContact CD2-CG 4.27Å; L6-L194 HydrophobicContact CG-CD1 3.9Å
7E49.8Very low74.4Confident161 Ų16160.2 Ų60.275%0.75231%0.305SS*.SBendtrans-45.9-6.7-157.5-92.5170.6177.600123.1N5N5-E7 WeakPolarHBondContact OD1-CG 3.22Å
8L54.1Low75Confident164 Ų16458.7 Ų58.786%0.85930%0.301SS*.SBendtrans-14087.5170.6-71.1167.4000110.1L6 R10L6-L8 VanDerWaalsContact C-N 3.29Å; L6-L8 PolarHBondContact O-N 2.96Å; L8-R10 PolarHBondContact O-N 3.39Å
9K72.7Confident75.7Confident53 Ų5356.5 Ų56.523%0.2329%0.294CS..  trans-91.692-152.4-63.4177.1-167-160.50112.7L6 K100 R101 V102L6-K9 HydrophobicContact CB-CD 3.81Å; L6-K9 HydrophobicContact CB-CG 3.8Å; L6-K9 WeakPolarHBondContact O-CD 3.48Å; L6-K9 WeakPolarHBondContact O-CE 3.41Å; L6-K9 WeakPolarHBondContact O-CG 3.5Å; K9-K100 VanDerWaalsContact CE-O 3.22Å; K9-K100 WeakPolarHBondContact CE-O 3.48Å; K9-K100 PolarHBondContact NZ-O 2.98Å; K9-R101 VanDerWaalsContact CD-C 3.45Å; K9-V102 HydrophobicContact CB-CB 4.3Å; K9-V102 HydrophobicContact CB-CG2 3.89Å; K9-V102 HydrophobicContact CD-CB 4.31Å; K9-V102 HydrophobicContact CD-CG2 3.56Å; K9-V102 VanDerWaalsContact CD-N 3.3Å; K9-V102 HydrophobicContact CG-CG2 3.78Å
10R90.5Very high76.5Confident55 Ų5553.7 Ų53.721%0.20828%0.279CS..  trans-43.3128.9159.2-68172.262.8-167.8-0.6108.8L8 N121 P122 I123 K193 L194L8-R10 PolarHBondContact O-N 3.39Å; R10-N121 WeakPolarHBondContact CB-O 3.46Å; R10-N121 WeakPolarHBondContact CG-O 3.48Å; R10-N121 PolarHBondContact NE-ND2 2.97Å; R10-N121 PolarHBondContact NE-O 3.5Å; R10-N121 PolarHBondContact NH2-OD1 3.38Å; R10-P122 PolarHBondContact NH2-O 3.42Å; R10-I123 HydrophobicContact CB-CD1 4.16Å; R10-I123 HydrophobicContact CB-CG1 4.12Å; R10-K193 PolarHBondContact NH1-O 3.37Å; R10-L194 HydrophobicContact CB-CD2 4.04Å; R10-L194 HydrophobicContact CG-CD2 4.32Å
11P94.6Very high77.3Confident4 Ų451.7 Ų51.73%0.02627%0.272CS..  trans-62.9148.5176.826.4-30.5000109.4L93 C103 M105 I120 P122 I123P11-L93 HydrophobicContact CB-CD1 4.34Å; P11-C103 CarbonylContact C-O 3.5Å; P11-C103 WeakPolarHBondContact CA-O 3.38Å; P11-C103 HydrophobicContact CB-CB 4.05Å; P11-M105 HydrophobicContact CB-CE 3.71Å; P11-M105 HydrophobicContact CB-SD 4.14Å; P11-M105 HydrophobicContact CG-CE 4.27Å; P11-I120 WeakPolarHBondContact CD-O 3.27Å; P11-I120 HydrophobicContact CG-CB 4.08Å; P11-I120 HydrophobicContact CG-CD1 3.74Å; P11-I120 HydrophobicContact CG-CG1 3.69Å; P11-P122 HydrophobicContact CG-CB 4.13Å; P11-P122 CarbonylContact O-C 3.6Å; P11-P122 VanDerWaalsContact O-CA 3.26Å; P11-P122 WeakPolarHBondContact O-CA 3.35Å; P11-I123 PolarHBondContact O-N 2.69Å
12V96.5Very high79.6Confident0 Ų043.3 Ų43.30%023%0.23CC..EExtended strand (participates in β ladder)trans-106.7123176.3174.50000108.1I14 V102 C103 L104 M105 I123 I125 I190V12-I14 HydrophobicContact CG1-CD1 3.87Å; V12-V102 HydrophobicContact CB-CG1 4.17Å; V12-V102 HydrophobicContact CG2-CG1 3.62Å; V12-C103 PolarHBondContact N-O 3.41Å; V12-L104 HydrophobicContact CB-CD2 3.82Å; V12-L104 HydrophobicContact CG1-CD2 4.13Å; V12-L104 CarbonylContact O-C 3.6Å; V12-L104 WeakPolarHBondContact O-CA 3.44Å; V12-M105 PolarHBondContact O-N 3.49Å; V12-I123 CarbonylContact C-O 3.59Å; V12-I123 WeakPolarHBondContact CA-O 3.48Å; V12-I123 HydrophobicContact CG2-CB 4.18Å; V12-I123 HydrophobicContact CG2-CD1 4.21Å; V12-I125 HydrophobicContact CG1-CD1 4.21Å; V12-I190 HydrophobicContact CG1-CD1 4.11Å; V12-I190 HydrophobicContact CG1-CG1 4.31Å; V12-I190 HydrophobicContact CG2-CD1 3.94Å; V12-I190 HydrophobicContact CG2-CG1 3.82Å
13V97.1Very high81.6Confident0 Ų042.6 Ų42.60%023%0.225CC..EExtended strand (participates in β ladder)trans-99.9120.3176.5171.70000108.7M105 V107 V112 L115 P122 I123 I125V13-M105 HydrophobicContact CG2-CB 4.12Å; V13-M105 HydrophobicContact CG2-SD 4.12Å; V13-V107 HydrophobicContact CB-CG2 4.43Å; V13-V107 HydrophobicContact CG1-CG2 3.25Å; V13-V107 HydrophobicContact CG2-CG2 4.42Å; V13-V112 HydrophobicContact CG1-CG2 3.67Å; V13-L115 HydrophobicContact CG2-CD1 3.6Å; V13-P122 HydrophobicContact CG2-CB 3.78Å; V13-I123 PolarHBondContact N-O 2.81Å; V13-I125 PolarHBondContact O-N 2.81Å
14I97.6Very high83.2Confident0 Ų038.6 Ų38.60%021%0.21CC..EExtended strand (participates in β ladder)trans-98.5113.2169.9-54.2-57000107.7V12 K22 I26 M105 I125 I127 V186V12-I14 HydrophobicContact CG1-CD1 3.87Å; I14-K22 HydrophobicContact CG2-CB 3.92Å; I14-K22 HydrophobicContact CG2-CD 4.3Å; I14-K22 HydrophobicContact CG2-CG 4.02Å; I14-I26 HydrophobicContact CB-CD1 4.26Å; I14-I26 HydrophobicContact CB-CG1 4.35Å; I14-I26 HydrophobicContact CG1-CD1 4.41Å; I14-I26 HydrophobicContact CG1-CG1 4.04Å; I14-M105 PolarHBondContact N-O 3.48Å; I14-I125 HydrophobicContact CD1-CB 4.2Å; I14-I125 HydrophobicContact CD1-CD1 4.48Å; I14-I127 HydrophobicContact CG2-CG1 3.76Å; I14-V186 HydrophobicContact CD1-CG1 4.28Å
15C96.3Very high85.1Confident0 Ų038 Ų380%021%0.207CC..EExtended strand (participates in β ladder)trans-116.2167.2177.1-167.90000110V107 D108 V112 I125 F126 I127 F170C15-V107 PolarHBondContact SG-O 2.7Å; C15-D108 VanDerWaalsContact SG-C 3.6Å; C15-V112 HydrophobicContact CB-CG2 3.7Å; C15-I125 PolarHBondContact N-O 3.02Å; C15-F126 HydrophobicContact CB-CD2 4.17Å; C15-F126 CarbonylContact O-C 3.56Å; C15-F126 WeakPolarHBondContact O-CA 3.49Å; C15-I127 PolarHBondContact O-N 2.7Å; C15-F170 HydrophobicContact CB-CE1 3.66Å; C15-F170 HydrophobicContact CB-CZ 4.22Å
16G95.3Very high87.1Confident0 Ų032.6 Ų32.60%018%0.178CC..  trans146.5159.1-174.200000112.3K22 F126 I127G16-K22 PolarHBondContact O-NZ 2.91Å; G16-F126 VanDerWaalsContact CA-CE2 3.44Å; G16-I127 WeakPolarHBondContact CA-O 3.29Å
17P93.3Very high89Confident0 Ų039.3 Ų39.30%020%0.202CC..  trans-70.3159.8-174.429.9-35.4000112.5G19 C20 I127 L135 A157 E160 M161P17-G19 PolarHBondContact O-N 3.48Å; P17-C20 HydrophobicContact CG-CB 3.95Å; P17-C20 WeakPolarHBondContact O-CB 2.72Å; P17-C20 PolarHBondContact O-N 2.73Å; P17-C20 PolarHBondContact O-SG 3.17Å; P17-I127 WeakPolarHBondContact CD-O 3.27Å; P17-L135 HydrophobicContact CB-CD2 3.9Å; P17-L135 HydrophobicContact CG-CD1 4.48Å; P17-L135 HydrophobicContact CG-CD2 3.81Å; P17-A157 HydrophobicContact CB-CB 3.94Å; P17-E160 WeakPolarHBondContact CA-OE2 3.43Å; P17-E160 HydrophobicContact CB-CB 4.04Å; P17-E160 WeakPolarHBondContact CB-OE2 3.18Å; P17-M161 HydrophobicContact CG-CG 3.96Å; P17-M161 HydrophobicContact CG-SD 3.76Å
18S85.4Confident91.2Very high34 Ų3433.6 Ų33.624%0.23818%0.176CC..THydrogen-bonded Turntrans-55.9127.4176.9-159.20000111.2L135 R153S18-L135 WeakPolarHBondContact O-CD1 3.27Å; S18-R153 PolarHBondContact OG-NH2 3.43Å
19G87.2Confident93.3Very high16 Ų1625.8 Ų25.817%0.16514%0.136CC..THydrogen-bonded Turntrans86.50.6-177.800000115.6P17 G21 L135 R138P17-G19 PolarHBondContact O-N 3.48Å; G19-G21 VanDerWaalsContact C-N 3.33Å; G19-G21 PolarHBondContact O-N 2.95Å; G19-L135 VanDerWaalsContact C-CD1 3.41Å; G19-R138 WeakPolarHBondContact O-CD 3.3Å; G19-R138 PolarHBondContact O-NH1 3.19Å
20C93.1Very high94.4Very high0 Ų025.4 Ų25.40%014%0.135CC..SBendtrans-70-26.4177.367.60000113.8P17 K22 I127 L135 R138 N176P17-C20 HydrophobicContact CG-CB 3.95Å; P17-C20 WeakPolarHBondContact O-CB 2.72Å; P17-C20 PolarHBondContact O-N 2.73Å; P17-C20 PolarHBondContact O-SG 3.17Å; C20-K22 WeakPolarHBondContact SG-CG 3.41Å; C20-I127 HydrophobicContact CB-CG2 4.38Å; C20-I127 PolarHBondContact SG-O 2.88Å; C20-I127 VanDerWaalsContact SG-O 3.32Å; C20-L135 HydrophobicContact CB-CD1 4.49Å; C20-R138 PolarHBondContact O-NH1 3.29Å; C20-N176 PolarHBondContact O-ND2 3.05Å
21G92.6Very high94.6Very high13 Ų1328.4 Ų28.413%0.13416%0.156CC..SBendtrans122.610.1179.500000116.5G19 S23 T24 C25G19-G21 VanDerWaalsContact C-N 3.33Å; G19-G21 PolarHBondContact O-N 2.95Å; G21-S23 PolarHBondContact O-N 3Å; G21-T24 WeakPolarHBondContact O-CB 3.44Å; G21-T24 PolarHBondContact O-N 3.29Å; G21-T24 VanDerWaalsContact O-N 3.13Å; G21-C25 PolarHBondContact O-N 2.97Å
22K94.4Very high94.7Very high30 Ų3032 Ų3213%0.1317%0.171CC..Hα-helixtrans-49.8-55.7-179.5-52.3-166.1-64.8-77.70113.8I14 G16 C20 T24 C25 I26 D106I14-K22 HydrophobicContact CG2-CB 3.92Å; I14-K22 HydrophobicContact CG2-CD 4.3Å; I14-K22 HydrophobicContact CG2-CG 4.02Å; G16-K22 PolarHBondContact O-NZ 2.91Å; C20-K22 WeakPolarHBondContact SG-CG 3.41Å; K22-T24 PolarHBondContact O-N 3.33Å; K22-C25 WeakPolarHBondContact O-CA 3.03Å; K22-C25 VanDerWaalsContact O-CB 3.25Å; K22-C25 WeakPolarHBondContact O-CB 3.37Å; K22-C25 PolarHBondContact O-N 3.45Å; K22-I26 WeakPolarHBondContact O-CG1 3.49Å; K22-I26 PolarHBondContact O-N 3.27Å; K22-D106 WeakPolarHBondContact CE-OD1 3.27Å; K22-D106 IonicContact NZ-OD1 3.61Å
23S92.7Very high94.6Very high81 Ų8133.1 Ų33.157%0.56618%0.175SC*.Hα-helixtrans-61.9-34.1-178.4-39.10000112.1G21 R27G21-S23 PolarHBondContact O-N 3Å; S23-R27 VanDerWaalsContact O-CB 3.27Å; S23-R27 WeakPolarHBondContact O-CB 3.4Å; S23-R27 PolarHBondContact O-N 3.04Å
24T94.5Very high94.4Very high54 Ų5436.5 Ų36.533%0.33120%0.197SC..Hα-helixtrans-65.1-46.6172.4-57.80000111.3G21 K22 R27 M28 A179G21-T24 WeakPolarHBondContact O-CB 3.44Å; G21-T24 PolarHBondContact O-N 3.29Å; G21-T24 VanDerWaalsContact O-N 3.13Å; K22-T24 PolarHBondContact O-N 3.33Å; T24-R27 PolarHBondContact O-N 3.47Å; T24-M28 HydrophobicContact CG2-CG 4.49Å; T24-M28 HydrophobicContact CG2-SD 3.87Å; T24-M28 WeakPolarHBondContact O-CB 3.39Å; T24-M28 VanDerWaalsContact O-CG 3.27Å; T24-M28 WeakPolarHBondContact O-CG 3.38Å; T24-M28 PolarHBondContact O-N 3.39Å; T24-A179 HydrophobicContact CG2-CB 4.45Å
25C97.6Very high94.1Very high0 Ų040.8 Ų40.80%022%0.22CC..Hα-helixtrans-55.9-53.9175.9-174.10000111.3G21 K22 R27 M28 L29 M182G21-C25 PolarHBondContact O-N 2.97Å; K22-C25 WeakPolarHBondContact O-CA 3.03Å; K22-C25 VanDerWaalsContact O-CB 3.25Å; K22-C25 WeakPolarHBondContact O-CB 3.37Å; K22-C25 PolarHBondContact O-N 3.45Å; C25-R27 PolarHBondContact O-N 2.9Å; C25-M28 PolarHBondContact O-N 3.4Å; C25-L29 WeakPolarHBondContact O-CG 3.32Å; C25-L29 PolarHBondContact O-N 3.4Å; C25-M182 HydrophobicContact CB-CE 3.4Å; C25-M182 VanDerWaalsContact CB-CE 3.4Å; C25-M182 HydrophobicContact CB-SD 3.95Å
26I96.9Very high94Very high6 Ų640.9 Ų40.93%0.03122%0.221CC..Hα-helixtrans-58.7-48.8-178.6-68.7170.6000111I14 K22 M28 L29 I30 Y39 L104 D106I14-I26 HydrophobicContact CB-CD1 4.26Å; I14-I26 HydrophobicContact CB-CG1 4.35Å; I14-I26 HydrophobicContact CG1-CD1 4.41Å; I14-I26 HydrophobicContact CG1-CG1 4.04Å; K22-I26 WeakPolarHBondContact O-CG1 3.49Å; K22-I26 PolarHBondContact O-N 3.27Å; I26-M28 VanDerWaalsContact C-N 3.32Å; I26-M28 PolarHBondContact O-N 3.45Å; I26-L29 PolarHBondContact O-N 2.93Å; I26-I30 HydrophobicContact CG2-CD1 3.71Å; I26-I30 WeakPolarHBondContact O-CD1 3.35Å; I26-I30 WeakPolarHBondContact O-CG1 3.35Å; I26-I30 PolarHBondContact O-N 2.9Å; I26-Y39 HydrophobicContact CD1-CD2 4.46Å; I26-Y39 HydrophobicContact CD1-CE2 4Å; I26-Y39 HydrophobicContact CG2-CD2 3.47Å; I26-Y39 VanDerWaalsContact CG2-CD2 3.47Å; I26-Y39 HydrophobicContact CG2-CE2 3.91Å; I26-Y39 HydrophobicContact CG2-CG 4.21Å; I26-L104 HydrophobicContact CG2-CD1 4.32Å; I26-D106 HydrophobicContact CD1-CB 3.67Å
27R96Very high94Very high154 Ų15441 Ų4158%0.58122%0.221SC*.Hα-helixtrans-59.9-42.3177.9-177.4177.462.21611111.9S23 T24 C25 N31S23-R27 VanDerWaalsContact O-CB 3.27Å; S23-R27 WeakPolarHBondContact O-CB 3.4Å; S23-R27 PolarHBondContact O-N 3.04Å; T24-R27 PolarHBondContact O-N 3.47Å; C25-R27 PolarHBondContact O-N 2.9Å; R27-N31 WeakPolarHBondContact O-CB 3.49Å; R27-N31 PolarHBondContact O-N 3.37Å; R27-N31 PolarHBondContact O-ND2 3.43Å; R27-N31 PolarHBondContact O-OD1 2.93Å
28M97.7Very high94Very high42 Ų4243.1 Ų43.121%0.20723%0.229CC..Hα-helixtrans-67.4-39.6178.2-72.9176.472.500112.2T24 C25 I26 N31 K32 A179 D180 V183T24-M28 HydrophobicContact CG2-CG 4.49Å; T24-M28 HydrophobicContact CG2-SD 3.87Å; T24-M28 WeakPolarHBondContact O-CB 3.39Å; T24-M28 VanDerWaalsContact O-CG 3.27Å; T24-M28 WeakPolarHBondContact O-CG 3.38Å; T24-M28 PolarHBondContact O-N 3.39Å; C25-M28 PolarHBondContact O-N 3.4Å; I26-M28 VanDerWaalsContact C-N 3.32Å; I26-M28 PolarHBondContact O-N 3.45Å; M28-N31 PolarHBondContact O-N 3.21Å; M28-K32 WeakPolarHBondContact O-CB 3.32Å; M28-K32 PolarHBondContact O-N 3.47Å; M28-A179 HydrophobicContact CE-CB 4.05Å; M28-A179 HydrophobicContact SD-CB 3.68Å; M28-D180 VanDerWaalsContact CE-OD1 3.28Å; M28-D180 WeakPolarHBondContact CE-OD1 3.45Å; M28-V183 HydrophobicContact CB-CG2 3.64Å; M28-V183 HydrophobicContact CE-CG2 4.03Å; M28-V183 HydrophobicContact CG-CG2 4.44Å; M28-V183 HydrophobicContact SD-CG2 4.02Å
29L96.7Very high94.5Very high0 Ų043.6 Ų43.60%023%0.226CC..Hα-helixtrans-60.4-47.3175.2-73.1165.6000111.6C25 I26 K32 Y33 F37 L104 V183 V186 I187C25-L29 WeakPolarHBondContact O-CG 3.32Å; C25-L29 PolarHBondContact O-N 3.4Å; I26-L29 PolarHBondContact O-N 2.93Å; L29-K32 PolarHBondContact O-N 2.8Å; L29-Y33 PolarHBondContact O-N 2.65Å; L29-F37 HydrophobicContact CB-CD2 4.18Å; L29-F37 HydrophobicContact CB-CE2 4.47Å; L29-F37 HydrophobicContact CD2-CE2 4.23Å; L29-F37 HydrophobicContact CD2-CZ 4.49Å; L29-L104 HydrophobicContact CB-CD1 3.92Å; L29-L104 HydrophobicContact CD1-CD1 4.05Å; L29-L104 HydrophobicContact CD1-CD2 4.4Å; L29-V183 HydrophobicContact CD2-CG1 3.94Å; L29-V183 HydrophobicContact CG-CG1 4.37Å; L29-V186 HydrophobicContact CD1-CG1 3.93Å; L29-V186 HydrophobicContact CD2-CG1 4.27Å; L29-I187 HydrophobicContact CD2-CD1 3.51Å; L29-I187 HydrophobicContact CD2-CG1 3.74Å
30I95.6Very high94.9Very high44 Ų4442.9 Ų42.923%0.22622%0.219CC..Hα-helixtrans-64.9-44.2179.2-66161.7000110.8I26 K32 Y33 P34 F37 Y39 L104I26-I30 HydrophobicContact CG2-CD1 3.71Å; I26-I30 WeakPolarHBondContact O-CD1 3.35Å; I26-I30 WeakPolarHBondContact O-CG1 3.35Å; I26-I30 PolarHBondContact O-N 2.9Å; I30-K32 VanDerWaalsContact C-N 3.35Å; I30-K32 PolarHBondContact O-N 3.23Å; I30-Y33 CarbonylContact O-C 3.48Å; I30-Y33 PolarHBondContact O-N 2.81Å; I30-P34 WeakPolarHBondContact O-CA 3.45Å; I30-F37 HydrophobicContact CG1-CB 4.26Å; I30-Y39 HydrophobicContact CD1-CG 4.41Å; I30-L104 HydrophobicContact CD1-CD1 4.44Å; I30-L104 HydrophobicContact CG1-CD1 4Å
31N96.3Very high95.1Very high118 Ų11843.6 Ų43.663%0.63122%0.223SC*.Hα-helixtrans-65.9-37.9178.8-71.9-5.3000112.3R27 M28R27-N31 WeakPolarHBondContact O-CB 3.49Å; R27-N31 PolarHBondContact O-N 3.37Å; R27-N31 PolarHBondContact O-ND2 3.43Å; R27-N31 PolarHBondContact O-OD1 2.93Å; M28-N31 PolarHBondContact O-N 3.21Å
32K95.6Very high95.3Very high79 Ų7943.1 Ų43.134%0.34322%0.218SC..Hα-helixtrans-77.5-30.8-179-168.2173.3179.6-1770112.3M28 L29 I30 V183M28-K32 WeakPolarHBondContact O-CB 3.32Å; M28-K32 PolarHBondContact O-N 3.47Å; L29-K32 PolarHBondContact O-N 2.8Å; I30-K32 VanDerWaalsContact C-N 3.35Å; I30-K32 PolarHBondContact O-N 3.23Å; K32-V183 HydrophobicContact CD-CG1 4.49Å
33Y94.2Very high95.5Very high24 Ų2443.3 Ų43.39%0.09422%0.219CC..  trans-13667.3-179.2-47.8-85.3000112L4 L29 I30 N35 S36 F37 I187L4-Y33 HydrophobicContact CD1-CD1 3.75Å; L4-Y33 HydrophobicContact CD1-CE1 3.35Å; L4-Y33 HydrophobicContact CD1-CE2 4.46Å; L4-Y33 HydrophobicContact CD1-CG 4.45Å; L29-Y33 PolarHBondContact O-N 2.65Å; I30-Y33 CarbonylContact O-C 3.48Å; I30-Y33 PolarHBondContact O-N 2.81Å; Y33-N35 PolarHBondContact O-N 2.79Å; Y33-N35 VanDerWaalsContact O-N 3.14Å; Y33-S36 PolarHBondContact O-N 2.81Å; Y33-F37 HydrophobicContact CD2-CD2 4.23Å; Y33-F37 AromaticContact CD2-CE2 3.74Å; Y33-F37 HydrophobicContact CD2-CE2 3.74Å; Y33-F37 HydrophobicContact CG-CD2 4.38Å; Y33-F37 HydrophobicContact CG-CE2 4.03Å; Y33-F37 PolarHBondContact O-N 2.86Å; Y33-I187 HydrophobicContact CD2-CD1 3.94Å; Y33-I187 HydrophobicContact CE2-CD1 3.5Å; Y33-I187 VanDerWaalsContact CE2-CD1 3.5Å; Y33-I187 HydrophobicContact CE2-CG1 3.79Å
34P93.2Very high95.7Very high71 Ų7139.5 Ų39.546%0.46119%0.192SC..THydrogen-bonded Turntrans-64.6-21.5-173.125.6-35.6000113.9I30 R101I30-P34 WeakPolarHBondContact O-CA 3.45Å; P34-R101 VanDerWaalsContact O-CZ 3.28Å; P34-R101 PolarHBondContact O-NE 3.31Å; P34-R101 PolarHBondContact O-NH2 2.81Å; P34-R101 VanDerWaalsContact O-NH2 3.12Å
35N92.7Very high95.9Very high90 Ų9038.2 Ų38.248%0.48119%0.185SC..THydrogen-bonded Turntrans-91.9-10176.2-65.6-18.9000113.4E3 Y33 R101E3-N35 PolarHBondContact OE1-ND2 2.68Å; Y33-N35 PolarHBondContact O-N 2.79Å; Y33-N35 VanDerWaalsContact O-N 3.14Å; N35-R101 WeakPolarHBondContact O-CG 3.48Å
36S93Very high95.8Very high3 Ų339.8 Ų39.82%0.02119%0.19CC..THydrogen-bonded Turntrans-103-32.8-175-57.20000113L4 Y33 R101 V102L4-S36 PolarHBondContact N-OG 2.97Å; L4-S36 PolarHBondContact O-OG 2.89Å; Y33-S36 PolarHBondContact O-N 2.81Å; S36-R101 WeakPolarHBondContact O-CA 3.4Å; S36-V102 PolarHBondContact O-N 3.35Å
37F94.7Very high95.6Very high2 Ų243.8 Ų43.81%0.00922%0.217CC..EExtended strand (participates in β ladder)trans-119.1145.3-174.5-63.1-71.1000112.5L29 I30 Y33 V102 L104 I187 I190L29-F37 HydrophobicContact CB-CD2 4.18Å; L29-F37 HydrophobicContact CB-CE2 4.47Å; L29-F37 HydrophobicContact CD2-CE2 4.23Å; L29-F37 HydrophobicContact CD2-CZ 4.49Å; I30-F37 HydrophobicContact CG1-CB 4.26Å; Y33-F37 HydrophobicContact CD2-CD2 4.23Å; Y33-F37 AromaticContact CD2-CE2 3.74Å; Y33-F37 HydrophobicContact CD2-CE2 3.74Å; Y33-F37 HydrophobicContact CG-CD2 4.38Å; Y33-F37 HydrophobicContact CG-CE2 4.03Å; Y33-F37 PolarHBondContact O-N 2.86Å; F37-V102 WeakPolarHBondContact CA-O 3.35Å; F37-V102 HydrophobicContact CD1-CB 3.64Å; F37-V102 HydrophobicContact CD1-CG1 4.08Å; F37-V102 HydrophobicContact CD1-CG2 4.14Å; F37-V102 HydrophobicContact CE1-CB 3.87Å; F37-V102 HydrophobicContact CE1-CG1 4.12Å; F37-V102 HydrophobicContact CE1-CG2 3.94Å; F37-L104 HydrophobicContact CB-CD1 3.66Å; F37-L104 HydrophobicContact CB-CG 3.96Å; F37-L104 HydrophobicContact CD1-CD1 3.88Å; F37-L104 HydrophobicContact CD1-CD2 3.5Å; F37-L104 HydrophobicContact CD1-CG 3.66Å; F37-L104 HydrophobicContact CE1-CD2 3.97Å; F37-L104 HydrophobicContact CG-CD1 3.83Å; F37-L104 HydrophobicContact CG-CD2 4.3Å; F37-L104 HydrophobicContact CG-CG 4.07Å; F37-I187 HydrophobicContact CE2-CD1 3.77Å; F37-I187 HydrophobicContact CZ-CD1 3.72Å; F37-I190 HydrophobicContact CE1-CD1 4.01Å; F37-I190 HydrophobicContact CZ-CD1 4.07Å
38R94.2Very high95.5Very high44 Ų4442.6 Ų42.617%0.16621%0.212CC..EExtended strand (participates in β ladder)trans-125.7129.3169.2-169.3-170.3-173.1-70.9-0.7108.9E92 K95 A96 E99 R101 V102 L104R38-E92 IonicContact CZ-OE2 3.76Å; R38-E92 IonicContact NH1-OE2 3.43Å; R38-E92 PolarHBondContact NH1-OE2 3.06Å; R38-E92 IonicContact NH2-OE2 3.8Å; R38-K95 VanDerWaalsContact NH2-CD 3.35Å; R38-A96 HydrophobicContact CB-CB 4.15Å; R38-E99 WeakPolarHBondContact CD-OE2 3.28Å; R38-E99 IonicContact CZ-OE1 2.81Å; R38-E99 IonicContact NE-OE1 2.63Å; R38-E99 PolarHBondContact NE-OE1 3.38Å; R38-E99 IonicContact NE-OE2 2.82Å; R38-R101 HydrophobicContact CB-CB 3.96Å; R38-V102 PolarHBondContact N-O 3.31Å; R38-L104 PolarHBondContact O-N 3.4Å
39Y96.4Very high95.1Very high45 Ų4542.6 Ų42.618%0.17621%0.21CC..EExtended strand (participates in β ladder)trans-69.7136.7171.5-173.2-133.6000110.7I26 I30 V41 R56 D57 D106I26-Y39 HydrophobicContact CD1-CD2 4.46Å; I26-Y39 HydrophobicContact CD1-CE2 4Å; I26-Y39 HydrophobicContact CG2-CD2 3.47Å; I26-Y39 VanDerWaalsContact CG2-CD2 3.47Å; I26-Y39 HydrophobicContact CG2-CE2 3.91Å; I26-Y39 HydrophobicContact CG2-CG 4.21Å; I30-Y39 HydrophobicContact CD1-CG 4.41Å; Y39-V41 HydrophobicContact CD1-CG2 3.7Å; Y39-V41 HydrophobicContact CE1-CG2 3.96Å; Y39-R56 VanDerWaalsContact CE1-O 3.3Å; Y39-R56 WeakPolarHBondContact CE1-O 3.35Å; Y39-D57 PolarHBondContact OH-O 2.82Å; Y39-D106 HydrophobicContact CE2-CB 4.21Å
40C96Very high94.7Very high0 Ų047.5 Ų47.50%024%0.242CC..EExtended strand (participates in β ladder)trans-91.4110.8169.5-174.40000109.2S42 T88 E92 L104 M105C40-S42 PolarHBondContact O-N 3.13Å; C40-T88 VanDerWaalsContact SG-CG2 3.51Å; C40-E92 HydrophobicContact CB-CB 4.46Å; C40-E92 WeakPolarHBondContact SG-CB 3.22Å; C40-L104 VanDerWaalsContact CB-O 3.25Å; C40-L104 WeakPolarHBondContact CB-O 3.16Å; C40-L104 PolarHBondContact N-O 2.9Å; C40-M105 HydrophobicContact CB-CB 4.49Å; C40-M105 HydrophobicContact CB-CG 3.85Å
41V96.5Very high94.3Very high15 Ų1550.4 Ų50.49%0.09126%0.258CS..  trans-84100.7179.2-173.50000109.3Y39 N59 E92Y39-V41 HydrophobicContact CD1-CG2 3.7Å; Y39-V41 HydrophobicContact CE1-CG2 3.96Å; V41-N59 PolarHBondContact O-ND2 3.04Å; V41-N59 VanDerWaalsContact O-ND2 3.09Å; V41-E92 PolarHBondContact N-OE2 2.81Å; V41-E92 VanDerWaalsContact N-OE2 3.16Å
42S96.7Very high94Very high4 Ų445.7 Ų45.73%0.02823%0.232CC..  trans-69.7158.7177.8-58.90000112.4C40 Y58 N59C40-S42 PolarHBondContact O-N 3.13Å; S42-Y58 CarbonylContact O-C 3.55Å; S42-Y58 VanDerWaalsContact O-CA 3.26Å; S42-Y58 WeakPolarHBondContact O-CA 3.36Å; S42-Y58 WeakPolarHBondContact O-CD1 3.31Å; S42-N59 PolarHBondContact O-N 3.03Å
43H98.1Very high94Very high34 Ų3446 Ų4616%0.15724%0.237CC..EExtended strand (participates in β ladder)trans-89.9149.5173.5-63.566.1000110.2N59 V61 F66 F75 Y86 G87H43-N59 CarbonylContact C-O 3.52Å; H43-N59 VanDerWaalsContact CA-O 3.28Å; H43-N59 WeakPolarHBondContact CA-O 3.37Å; H43-N59 HydrophobicContact CB-CB 4.38Å; H43-N59 VanDerWaalsContact CD2-CB 3.42Å; H43-N59 WeakPolarHBondContact CD2-CB 3.41Å; H43-N59 PolarHBondContact CE1-ND2 3.45Å; H43-N59 VanDerWaalsContact CE1-ND2 3.35Å; H43-V61 HydrophobicContact CB-CG2 4.39Å; H43-F66 HydrophobicContact CB-CD2 4.21Å; H43-F66 HydrophobicContact CB-CE2 3.9Å; H43-F75 HydrophobicContact CB-CE1 3.9Å; H43-F75 HydrophobicContact CB-CZ 4.08Å; H43-F75 AromaticContact CG-CE1 3.82Å; H43-F75 AromaticContact ND1-CE1 3.77Å; H43-Y86 VanDerWaalsContact O-CA 3.3Å; H43-Y86 WeakPolarHBondContact O-CA 3.41Å; H43-G87 PolarHBondContact N-O 3.14Å; H43-G87 PolarHBondContact O-N 2.97Å
44T97.7Very high94.1Very high0 Ų049.2 Ų49.20%025%0.252CS..EExtended strand (participates in β ladder)trans-150.5147.2170.8-172.30000112.5R46 Y58 N59 F60 V61 Y85 Y86T44-R46 HydrophobicContact CG2-CB 4.37Å; T44-R46 WeakPolarHBondContact OG1-CB 3.3Å; T44-R46 PolarHBondContact OG1-N 3.35Å; T44-R46 VanDerWaalsContact OG1-N 3.17Å; T44-Y58 HydrophobicContact CG2-CD1 3.85Å; T44-Y58 HydrophobicContact CG2-CG 3.78Å; T44-N59 PolarHBondContact N-O 3Å; T44-F60 HydrophobicContact CG2-CD1 3.51Å; T44-F60 HydrophobicContact CG2-CE1 3.74Å; T44-F60 HydrophobicContact CG2-CG 4.41Å; T44-F60 WeakPolarHBondContact O-CA 3.26Å; T44-V61 PolarHBondContact O-N 3.4Å; T44-Y85 WeakPolarHBondContact CA-O 3.44Å; T44-Y85 PolarHBondContact OG1-O 2.92Å; T44-Y86 WeakPolarHBondContact OG1-CD1 3.46Å; T44-Y86 VanDerWaalsContact OG1-CE1 3.23Å; T44-Y86 WeakPolarHBondContact OG1-CE1 3.38Å
45T98.1Very high94.2Very high28 Ų2850 Ų5017%0.17226%0.256CS..  trans-932.5171.165.20000113.3V61 F66 Y85T45-V61 WeakPolarHBondContact CA-O 2.84Å; T45-V61 HydrophobicContact CG2-CG2 4.47Å; T45-F66 HydrophobicContact CG2-CB 3.67Å; T45-F66 HydrophobicContact CG2-CD2 3.89Å; T45-F66 HydrophobicContact CG2-CG 3.93Å; T45-Y85 HydrophobicContact CG2-CD2 4.21Å; T45-Y85 PolarHBondContact N-O 3.32Å; T45-Y85 PolarHBondContact OG1-N 3.31Å
46R95.2Very high94.2Very high33 Ų3351.4 Ų51.413%0.12525%0.254CS..SBendtrans-69.6140175.1-176.1-175.354.986-9.9110.2T44 R48 E52 F60 H84T44-R46 HydrophobicContact CG2-CB 4.37Å; T44-R46 WeakPolarHBondContact OG1-CB 3.3Å; T44-R46 PolarHBondContact OG1-N 3.35Å; T44-R46 VanDerWaalsContact OG1-N 3.17Å; R46-R48 PolarHBondContact O-N 2.96Å; R46-E52 IonicContact CZ-OE1 3.5Å; R46-E52 IonicContact CZ-OE2 3.96Å; R46-E52 IonicContact NH1-OE1 3.29Å; R46-E52 IonicContact NH1-OE2 3.33Å; R46-E52 PolarHBondContact NH1-OE2 3.21Å; R46-E52 IonicContact NH2-OE1 3.68Å; R46-E52 PolarHBondContact NH2-OE1 2.95Å; R46-E52 IonicContact NH2-OE2 2.95Å; R46-E52 PolarHBondContact NH2-OE2 3.47Å; R46-F60 WeakPolarHBondContact O-CD1 3.46Å; R46-H84 HydrophobicContact CB-CB 3.88Å
47P92.8Very high94.2Very high89 Ų8953.1 Ų53.158%0.57826%0.263SS*.PPolyproline II helixtrans-53.9131167.6-25.734.4000112.2
48R93.9Very high94.2Very high129 Ų12954.7 Ų54.749%0.48727%0.269SS..PPolyproline II helixtrans-59.4134.4176.2-175.7179.769.875.71.6111R46 P50 E52 F60R46-R48 PolarHBondContact O-N 2.96Å; R48-P50 PolarHBondContact NH1-O 3.4Å; R48-E52 VanDerWaalsContact CD-O 3.28Å; R48-E52 WeakPolarHBondContact CD-O 3.33Å; R48-E52 HydrophobicContact CG-CB 3.74Å; R48-E52 PolarHBondContact NH1-O 3.41Å; R48-F60 HydrophobicContact CB-CD1 3.83Å; R48-F60 HydrophobicContact CB-CD2 4.04Å; R48-F60 HydrophobicContact CB-CE1 3.84Å; R48-F60 HydrophobicContact CB-CE2 4.07Å; R48-F60 HydrophobicContact CB-CG 3.94Å; R48-F60 HydrophobicContact CB-CZ 3.97Å; R48-F60 HydrophobicContact CG-CD1 4.39Å; R48-F60 HydrophobicContact CG-CD2 3.91Å; R48-F60 HydrophobicContact CG-CE1 4.06Å; R48-F60 HydrophobicContact CG-CE2 3.56Å; R48-F60 HydrophobicContact CG-CG 4.33Å; R48-F60 HydrophobicContact CG-CZ 3.64Å
49R89Confident94.4Very high43 Ų4353.8 Ų53.816%0.16227%0.268CS..PPolyproline II helixtrans-74155169.9-67.3-178172.6108.24.1110.9D51 E52 E145 R153R49-D51 VanDerWaalsContact CB-OD1 3.26Å; R49-D51 WeakPolarHBondContact CB-OD1 3.48Å; R49-D51 PolarHBondContact O-N 2.91Å; R49-D51 VanDerWaalsContact O-N 3.1Å; R49-E52 HydrophobicContact CB-CB 4.41Å; R49-E52 HydrophobicContact CB-CG 3.94Å; R49-E52 WeakPolarHBondContact CB-OE2 3.21Å; R49-E52 PolarHBondContact N-OE2 3.01Å; R49-E52 IonicContact NH1-OE1 3.66Å; R49-E52 PolarHBondContact NH1-OE1 3.47Å; R49-E52 PolarHBondContact O-N 2.92Å; R49-E145 IonicContact CZ-OE1 2.87Å; R49-E145 IonicContact NE-OE1 3.05Å; R49-E145 PolarHBondContact NE-OE1 3.2Å; R49-E145 IonicContact NH2-OE1 3.61Å; R49-E145 PolarHBondContact NH2-OE1 3.18Å; R49-E145 IonicContact NH2-OE2 2.84Å; R49-R153 VanDerWaalsContact NH2-CZ 3.29Å
50P89.5Confident94.5Very high103 Ų10353 Ų5367%0.66927%0.265SS*.THydrogen-bonded Turntrans-53.2-34.3-179.5-28.736.1000115R48R48-P50 PolarHBondContact NH1-O 3.4Å
51D86Confident94.6Very high104 Ų10454.4 Ų54.456%0.55627%0.274SS*.THydrogen-bonded Turntrans-87.5-6.6-178.662-43.6000114.6R49 R56R49-D51 VanDerWaalsContact CB-OD1 3.26Å; R49-D51 WeakPolarHBondContact CB-OD1 3.48Å; R49-D51 PolarHBondContact O-N 2.91Å; R49-D51 VanDerWaalsContact O-N 3.1Å; D51-R56 PolarHBondContact O-NH2 3.1Å
52E91.3Very high94.6Very high19 Ų1955.8 Ų55.89%0.08928%0.284CS..  trans-89.6148.7178.7-69.2168.9167.200111R46 R48 R49 D57 F60R46-E52 IonicContact CZ-OE1 3.5Å; R46-E52 IonicContact CZ-OE2 3.96Å; R46-E52 IonicContact NH1-OE1 3.29Å; R46-E52 IonicContact NH1-OE2 3.33Å; R46-E52 PolarHBondContact NH1-OE2 3.21Å; R46-E52 IonicContact NH2-OE1 3.68Å; R46-E52 PolarHBondContact NH2-OE1 2.95Å; R46-E52 IonicContact NH2-OE2 2.95Å; R46-E52 PolarHBondContact NH2-OE2 3.47Å; R48-E52 VanDerWaalsContact CD-O 3.28Å; R48-E52 WeakPolarHBondContact CD-O 3.33Å; R48-E52 HydrophobicContact CG-CB 3.74Å; R48-E52 PolarHBondContact NH1-O 3.41Å; R49-E52 HydrophobicContact CB-CB 4.41Å; R49-E52 HydrophobicContact CB-CG 3.94Å; R49-E52 WeakPolarHBondContact CB-OE2 3.21Å; R49-E52 PolarHBondContact N-OE2 3.01Å; R49-E52 IonicContact NH1-OE1 3.66Å; R49-E52 PolarHBondContact NH1-OE1 3.47Å; R49-E52 PolarHBondContact O-N 2.92Å; E52-D57 WeakPolarHBondContact CA-OD2 3.22Å; E52-D57 HydrophobicContact CB-CB 4.43Å; E52-F60 HydrophobicContact CB-CE2 4.26Å; E52-F60 HydrophobicContact CB-CZ 3.82Å; E52-F60 HydrophobicContact CG-CZ 4.42Å
53I94.8Very high94.7Very high87 Ų8760.9 Ų60.945%0.44631%0.306SS..  trans-120.7128.4179.2-62.7-172.9000108.9R56 D57I53-R56 HydrophobicContact CB-CB 3.94Å; I53-R56 HydrophobicContact CG2-CB 3.91Å; I53-R56 PolarHBondContact O-N 3.37Å; I53-D57 PolarHBondContact N-OD2 2.92Å; I53-D57 PolarHBondContact O-N 2.81Å
54H97.1Very high94.7Very high90 Ų9065.7 Ų65.742%0.41733%0.328SS..BIsolated β-bridgetrans-61.2143.2174.3179.181.3000110.8R56 F60H54-R56 PolarHBondContact O-N 2.63Å; H54-F60 HydrophobicContact CB-CD2 3.93Å; H54-F60 PolarHBondContact CE1-O 3.01Å; H54-F60 AromaticContact ND1-CD2 3.95Å; H54-F60 PolarHBondContact ND1-N 3.22Å; H54-F60 VanDerWaalsContact ND1-N 3.18Å; H54-F60 PolarHBondContact ND1-O 2.71Å
55T95Very high94.8Very high88 Ų8870.7 Ų70.754%0.5435%0.352SS..THydrogen-bonded Turntrans62-7.5-170.175.50000116.8Y58T55-Y58 PolarHBondContact N-O 3.41Å
56R92.7Very high94.8Very high120 Ų12069.4 Ų69.445%0.45334%0.344SS..THydrogen-bonded Turntrans-98.5-56.3172.9-173.7-166.373.9-169-6.7112Y39 D51 I53 H54Y39-R56 VanDerWaalsContact CE1-O 3.3Å; Y39-R56 WeakPolarHBondContact CE1-O 3.35Å; D51-R56 PolarHBondContact O-NH2 3.1Å; I53-R56 HydrophobicContact CB-CB 3.94Å; I53-R56 HydrophobicContact CG2-CB 3.91Å; I53-R56 PolarHBondContact O-N 3.37Å; H54-R56 PolarHBondContact O-N 2.63Å
57D91.8Very high94.9Very high38 Ų3871.1 Ų71.120%0.20336%0.355CS..THydrogen-bonded Turntrans-91.3-45.3-175.4-57.2-49.8000110.6Y39 E52 I53Y39-D57 PolarHBondContact OH-O 2.82Å; E52-D57 WeakPolarHBondContact CA-OD2 3.22Å; E52-D57 HydrophobicContact CB-CB 4.43Å; I53-D57 PolarHBondContact N-OD2 2.92Å; I53-D57 PolarHBondContact O-N 2.81Å
58Y95.8Very high95.2Very high36 Ų3671.5 Ų71.514%0.14135%0.35CS..BIsolated β-bridgetrans-147.5156.2171.5-69.2-92.9000110.3S42 T44 T55 F60 Y86S42-Y58 CarbonylContact O-C 3.55Å; S42-Y58 VanDerWaalsContact O-CA 3.26Å; S42-Y58 WeakPolarHBondContact O-CA 3.36Å; S42-Y58 WeakPolarHBondContact O-CD1 3.31Å; T44-Y58 HydrophobicContact CG2-CD1 3.85Å; T44-Y58 HydrophobicContact CG2-CG 3.78Å; T55-Y58 PolarHBondContact N-O 3.41Å; Y58-F60 HydrophobicContact CD2-CE1 4.28Å; Y58-F60 HydrophobicContact CD2-CZ 4.03Å; Y58-F60 HydrophobicContact CG-CE1 4.37Å; Y58-F60 HydrophobicContact CG-CZ 4.31Å; Y58-F60 WeakPolarHBondContact O-CD2 3.41Å; Y58-F60 PolarHBondContact O-N 3.34Å; Y58-Y86 HydrophobicContact CE1-CD1 4.11Å; Y58-Y86 HydrophobicContact CE1-CE1 4.38Å
59N97.6Very high95.4Very high24 Ų2465.9 Ų65.913%0.12833%0.33CS..EExtended strand (participates in β ladder)trans-79.690.5157.2-62.3-50.7000107.6V41 S42 H43 T44 V61V41-N59 PolarHBondContact O-ND2 3.04Å; V41-N59 VanDerWaalsContact O-ND2 3.09Å; S42-N59 PolarHBondContact O-N 3.03Å; H43-N59 CarbonylContact C-O 3.52Å; H43-N59 VanDerWaalsContact CA-O 3.28Å; H43-N59 WeakPolarHBondContact CA-O 3.37Å; H43-N59 HydrophobicContact CB-CB 4.38Å; H43-N59 VanDerWaalsContact CD2-CB 3.42Å; H43-N59 WeakPolarHBondContact CD2-CB 3.41Å; H43-N59 PolarHBondContact CE1-ND2 3.45Å; H43-N59 VanDerWaalsContact CE1-ND2 3.35Å; T44-N59 PolarHBondContact N-O 3Å; N59-V61 PolarHBondContact O-N 3.06Å
60F98.1Very high95.8Very high28 Ų2866 Ų6612%0.12333%0.334CS..EExtended strand (participates in β ladder)trans-70.7115.4173.8-57-81.8000109.4T44 R46 R48 E52 H54 Y58T44-F60 HydrophobicContact CG2-CD1 3.51Å; T44-F60 HydrophobicContact CG2-CE1 3.74Å; T44-F60 HydrophobicContact CG2-CG 4.41Å; T44-F60 WeakPolarHBondContact O-CA 3.26Å; R46-F60 WeakPolarHBondContact O-CD1 3.46Å; R48-F60 HydrophobicContact CB-CD1 3.83Å; R48-F60 HydrophobicContact CB-CD2 4.04Å; R48-F60 HydrophobicContact CB-CE1 3.84Å; R48-F60 HydrophobicContact CB-CE2 4.07Å; R48-F60 HydrophobicContact CB-CG 3.94Å; R48-F60 HydrophobicContact CB-CZ 3.97Å; R48-F60 HydrophobicContact CG-CD1 4.39Å; R48-F60 HydrophobicContact CG-CD2 3.91Å; R48-F60 HydrophobicContact CG-CE1 4.06Å; R48-F60 HydrophobicContact CG-CE2 3.56Å; R48-F60 HydrophobicContact CG-CG 4.33Å; R48-F60 HydrophobicContact CG-CZ 3.64Å; E52-F60 HydrophobicContact CB-CE2 4.26Å; E52-F60 HydrophobicContact CB-CZ 3.82Å; E52-F60 HydrophobicContact CG-CZ 4.42Å; H54-F60 HydrophobicContact CB-CD2 3.93Å; H54-F60 PolarHBondContact CE1-O 3.01Å; H54-F60 AromaticContact ND1-CD2 3.95Å; H54-F60 PolarHBondContact ND1-N 3.22Å; H54-F60 VanDerWaalsContact ND1-N 3.18Å; H54-F60 PolarHBondContact ND1-O 2.71Å; Y58-F60 HydrophobicContact CD2-CE1 4.28Å; Y58-F60 HydrophobicContact CD2-CZ 4.03Å; Y58-F60 HydrophobicContact CG-CE1 4.37Å; Y58-F60 HydrophobicContact CG-CZ 4.31Å; Y58-F60 WeakPolarHBondContact O-CD2 3.41Å; Y58-F60 PolarHBondContact O-N 3.34Å
61V98.3Very high96.3Very high31 Ų3165.6 Ų65.619%0.18833%0.333CS..  trans-129.6160.2-174.5-65.70000110.8H43 T44 T45 N59 E65 F66H43-V61 HydrophobicContact CB-CG2 4.39Å; T44-V61 PolarHBondContact O-N 3.4Å; T45-V61 WeakPolarHBondContact CA-O 2.84Å; T45-V61 HydrophobicContact CG2-CG2 4.47Å; N59-V61 PolarHBondContact O-N 3.06Å; V61-E65 WeakPolarHBondContact CA-OE2 3.36Å; V61-E65 HydrophobicContact CB-CB 4Å; V61-E65 WeakPolarHBondContact CB-OE2 3.46Å; V61-F66 HydrophobicContact CG2-CB 4.15Å; V61-F66 HydrophobicContact CG2-CD2 3.88Å
62S98.1Very high96.8Very high44 Ų4466 Ų6631%0.30833%0.33SS..  trans-69.6166.7171.699.30000111.1E64 E65 F66S62-E64 VanDerWaalsContact C-N 3.3Å; S62-E64 WeakPolarHBondContact CB-OE2 3.48Å; S62-E64 PolarHBondContact OG-N 2.92Å; S62-E64 PolarHBondContact OG-OE2 3.22Å; S62-E65 PolarHBondContact N-OE2 3.43Å; S62-E65 PolarHBondContact OG-N 2.85Å; S62-E65 VanDerWaalsContact OG-N 3.14Å; S62-F66 WeakPolarHBondContact O-CB 3.34Å; S62-F66 PolarHBondContact O-N 3.36Å; S62-F66 VanDerWaalsContact O-N 3.08Å
63K97.9Very high97.1Very high110 Ų11070.3 Ų70.348%0.47835%0.354SS..Hα-helixtrans-64.9-39.8175.1-174.4-176.4172.5-168.70110.9F66 D67 Y85K63-F66 PolarHBondContact O-N 2.86Å; K63-D67 WeakPolarHBondContact O-CB 3.45Å; K63-D67 VanDerWaalsContact O-CG 3.26Å; K63-D67 PolarHBondContact O-N 3.01Å; K63-Y85 HydrophobicContact CG-CE2 4.28Å
64E98.4Very high97.3Very high136 Ų13670 Ų7064%0.63635%0.35SS*.Hα-helixtrans-62.7-45.5178.6-58.269.9-151.300111.1S62 F66 D67 E68S62-E64 VanDerWaalsContact C-N 3.3Å; S62-E64 WeakPolarHBondContact CB-OE2 3.48Å; S62-E64 PolarHBondContact OG-N 2.92Å; S62-E64 PolarHBondContact OG-OE2 3.22Å; E64-F66 VanDerWaalsContact C-N 3.32Å; E64-F66 PolarHBondContact O-N 2.99Å; E64-D67 PolarHBondContact O-N 3.44Å; E64-E68 WeakPolarHBondContact O-CB 3.41Å; E64-E68 PolarHBondContact O-N 2.85Å
65E98.4Very high97.3Very high105 Ų10566.2 Ų66.249%0.49133%0.333SS..Hα-helixtrans-61.9-39.3174.7-68.8175.514100111.8V61 S62 A69V61-E65 WeakPolarHBondContact CA-OE2 3.36Å; V61-E65 HydrophobicContact CB-CB 4Å; V61-E65 WeakPolarHBondContact CB-OE2 3.46Å; S62-E65 PolarHBondContact N-OE2 3.43Å; S62-E65 PolarHBondContact OG-N 2.85Å; S62-E65 VanDerWaalsContact OG-N 3.14Å; E65-A69 PolarHBondContact O-N 2.96Å
66F98.6Very high97.3Very high1 Ų163.6 Ų63.60%0.00432%0.315CS..Hα-helixtrans-68-44.1177.2-159.7-75.2000111.9H43 T45 V61 S62 K63 E64 E68 A69 I70 F75 Y78 Y85H43-F66 HydrophobicContact CB-CD2 4.21Å; H43-F66 HydrophobicContact CB-CE2 3.9Å; T45-F66 HydrophobicContact CG2-CB 3.67Å; T45-F66 HydrophobicContact CG2-CD2 3.89Å; T45-F66 HydrophobicContact CG2-CG 3.93Å; V61-F66 HydrophobicContact CG2-CB 4.15Å; V61-F66 HydrophobicContact CG2-CD2 3.88Å; S62-F66 WeakPolarHBondContact O-CB 3.34Å; S62-F66 PolarHBondContact O-N 3.36Å; S62-F66 VanDerWaalsContact O-N 3.08Å; K63-F66 PolarHBondContact O-N 2.86Å; E64-F66 VanDerWaalsContact C-N 3.32Å; E64-F66 PolarHBondContact O-N 2.99Å; F66-E68 VanDerWaalsContact C-N 3.31Å; F66-E68 PolarHBondContact O-N 3.29Å; F66-A69 PolarHBondContact O-N 3.18Å; F66-I70 HydrophobicContact CD1-CD1 3.72Å; F66-I70 HydrophobicContact CD1-CG1 4.01Å; F66-I70 HydrophobicContact CE1-CD1 3.78Å; F66-I70 HydrophobicContact CE1-CG1 3.98Å; F66-I70 WeakPolarHBondContact O-CG1 3.39Å; F66-I70 PolarHBondContact O-N 3.09Å; F66-F75 AromaticContact CD1-CE2 3.89Å; F66-F75 HydrophobicContact CD1-CE2 3.89Å; F66-F75 HydrophobicContact CD1-CZ 4.34Å; F66-F75 HydrophobicContact CD2-CE2 4.36Å; F66-F75 AromaticContact CD2-CZ 3.99Å; F66-F75 HydrophobicContact CD2-CZ 3.99Å; F66-F75 HydrophobicContact CE1-CD2 4.17Å; F66-F75 AromaticContact CE1-CE2 3.56Å; F66-F75 HydrophobicContact CE1-CE2 3.56Å; F66-F75 HydrophobicContact CE1-CZ 4.02Å; F66-F75 HydrophobicContact CE2-CE1 4.3Å; F66-F75 HydrophobicContact CE2-CE2 4.09Å; F66-F75 AromaticContact CE2-CZ 3.66Å; F66-F75 HydrophobicContact CE2-CZ 3.66Å; F66-F75 HydrophobicContact CG-CE2 4.26Å; F66-F75 HydrophobicContact CG-CZ 4.31Å; F66-F75 HydrophobicContact CZ-CD2 4.3Å; F66-F75 HydrophobicContact CZ-CE1 4.29Å; F66-F75 AromaticContact CZ-CE2 3.66Å; F66-F75 HydrophobicContact CZ-CE2 3.66Å; F66-F75 AromaticContact CZ-CZ 3.67Å; F66-F75 HydrophobicContact CZ-CZ 3.67Å; F66-Y78 HydrophobicContact CE1-CD2 4.42Å; F66-Y78 HydrophobicContact CE1-CG 4.4Å; F66-Y85 HydrophobicContact CD1-CD2 4.41Å; F66-Y85 HydrophobicContact CD1-CG 4.13Å; F66-Y85 HydrophobicContact CE1-CD1 4.43Å; F66-Y85 HydrophobicContact CE1-CG 4.14Å
67D98.3Very high97.4Very high68 Ų6858.2 Ų58.236%0.36430%0.295SS..Hα-helixtrans-64-37.3177.4-71.3-20.9000110.9K63 E64 I70 S71K63-D67 WeakPolarHBondContact O-CB 3.45Å; K63-D67 VanDerWaalsContact O-CG 3.26Å; K63-D67 PolarHBondContact O-N 3.01Å; E64-D67 PolarHBondContact O-N 3.44Å; D67-I70 PolarHBondContact O-N 2.98Å; D67-S71 PolarHBondContact O-N 3.43Å
68E98.5Very high97.7Very high98 Ų9860.7 Ų60.746%0.45830%0.302SS..Hα-helixtrans-62.2-46.6172-173.4179.2-179.900111.5E64 F66 I70 S71 K72E64-E68 WeakPolarHBondContact O-CB 3.41Å; E64-E68 PolarHBondContact O-N 2.85Å; F66-E68 VanDerWaalsContact C-N 3.31Å; F66-E68 PolarHBondContact O-N 3.29Å; E68-I70 VanDerWaalsContact C-N 3.31Å; E68-I70 PolarHBondContact O-N 3.42Å; E68-S71 WeakPolarHBondContact O-CB 3.47Å; E68-S71 PolarHBondContact O-N 3.36Å; E68-S71 VanDerWaalsContact O-N 3.07Å; E68-S71 PolarHBondContact O-OG 3.39Å; E68-K72 HydrophobicContact CG-CD 4.3Å; E68-K72 WeakPolarHBondContact O-CG 3.47Å; E68-K72 PolarHBondContact O-N 2.97Å; E68-K72 WeakPolarHBondContact OE1-CE 3.48Å; E68-K72 IonicContact OE1-NZ 3.28Å; E68-K72 PolarHBondContact OE1-NZ 2.87Å
69A98.2Very high97.7Very high10 Ų1059.2 Ų59.28%0.08330%0.297CS..Hα-helixtrans-62.4-35.2176.600000112.8E65 F66 K72 D73 E74 F75E65-A69 PolarHBondContact O-N 2.96Å; F66-A69 PolarHBondContact O-N 3.18Å; A69-K72 PolarHBondContact O-N 3.36Å; A69-D73 PolarHBondContact O-N 3.23Å; A69-E74 HydrophobicContact CB-CB 4.31Å; A69-E74 WeakPolarHBondContact O-CB 3.35Å; A69-E74 PolarHBondContact O-N 2.88Å; A69-F75 HydrophobicContact CB-CD2 4.38Å; A69-F75 HydrophobicContact CB-CE2 3.54Å; A69-F75 HydrophobicContact CB-CZ 3.76Å
70I98.2Very high97.6Very high46 Ų4662.9 Ų62.924%0.23632%0.315CS..Hα-helixtrans-61.9-48.3169.6-67.8170.3000110.2F66 D67 E68 K72 D73 F75 Y78F66-I70 HydrophobicContact CD1-CD1 3.72Å; F66-I70 HydrophobicContact CD1-CG1 4.01Å; F66-I70 HydrophobicContact CE1-CD1 3.78Å; F66-I70 HydrophobicContact CE1-CG1 3.98Å; F66-I70 WeakPolarHBondContact O-CG1 3.39Å; F66-I70 PolarHBondContact O-N 3.09Å; D67-I70 PolarHBondContact O-N 2.98Å; E68-I70 VanDerWaalsContact C-N 3.31Å; E68-I70 PolarHBondContact O-N 3.42Å; I70-K72 PolarHBondContact O-N 3.44Å; I70-D73 PolarHBondContact O-N 3.18Å; I70-F75 HydrophobicContact CG1-CD2 3.9Å; I70-F75 HydrophobicContact CG1-CE2 4.01Å; I70-Y78 HydrophobicContact CD1-CD2 3.9Å; I70-Y78 HydrophobicContact CD1-CE2 3.73Å; I70-Y78 HydrophobicContact CD1-CG 4.41Å; I70-Y78 HydrophobicContact CG1-CD1 4.35Å; I70-Y78 HydrophobicContact CG1-CD2 4.35Å; I70-Y78 HydrophobicContact CG1-CE1 4.3Å; I70-Y78 HydrophobicContact CG1-CE2 4.29Å; I70-Y78 HydrophobicContact CG1-CG 4.38Å; I70-Y78 HydrophobicContact CG2-CE1 4.33Å
71S98.3Very high97.1Very high94 Ų9463.9 Ų63.966%0.65732%0.319SS*.Hα-helixtrans-61.3-28-177.978.80000113.2D67 E68 D73D67-S71 PolarHBondContact O-N 3.43Å; E68-S71 WeakPolarHBondContact O-CB 3.47Å; E68-S71 PolarHBondContact O-N 3.36Å; E68-S71 VanDerWaalsContact O-N 3.07Å; E68-S71 PolarHBondContact O-OG 3.39Å; S71-D73 VanDerWaalsContact C-N 3.34Å
72K98.2Very high96.4Very high114 Ų11466.1 Ų66.150%0.49634%0.336SS..THydrogen-bonded Turntrans-88.54.3176-68.4176.4-174.6169.40113.8E68 A69 I70 E74E68-K72 HydrophobicContact CG-CD 4.3Å; E68-K72 WeakPolarHBondContact O-CG 3.47Å; E68-K72 PolarHBondContact O-N 2.97Å; E68-K72 WeakPolarHBondContact OE1-CE 3.48Å; E68-K72 IonicContact OE1-NZ 3.28Å; E68-K72 PolarHBondContact OE1-NZ 2.87Å; A69-K72 PolarHBondContact O-N 3.36Å; I70-K72 PolarHBondContact O-N 3.44Å; K72-E74 VanDerWaalsContact C-N 3.27Å; K72-E74 HydrophobicContact CB-CG 3.75Å; K72-E74 VanDerWaalsContact CD-OE1 3.28Å; K72-E74 WeakPolarHBondContact CD-OE1 3.34Å; K72-E74 PolarHBondContact O-N 2.9Å
73D96.9Very high95.9Very high108 Ų10867 Ų6758%0.57835%0.351SS*.THydrogen-bonded Turntrans55.140.8-178.9-17432.9000112.4A69 I70 S71 K90A69-D73 PolarHBondContact O-N 3.23Å; I70-D73 PolarHBondContact O-N 3.18Å; S71-D73 VanDerWaalsContact C-N 3.34Å; D73-K90 WeakPolarHBondContact O-CD 3.36Å; D73-K90 WeakPolarHBondContact O-CE 3.46Å; D73-K90 PolarHBondContact O-NZ 3.45Å; D73-K90 IonicContact OD1-NZ 2.68Å; D73-K90 PolarHBondContact OD1-NZ 2.89Å; D73-K90 IonicContact OD2-NZ 3.89Å; D73-K90 PolarHBondContact OD2-NZ 3.18Å
74E97.8Very high95.8Very high80 Ų8064.4 Ų64.437%0.37434%0.341SS..  trans-83-16.6-175.2-67.2-175.8-175.300113.7A69 K72 S89 K90A69-E74 HydrophobicContact CB-CB 4.31Å; A69-E74 WeakPolarHBondContact O-CB 3.35Å; A69-E74 PolarHBondContact O-N 2.88Å; K72-E74 VanDerWaalsContact C-N 3.27Å; K72-E74 HydrophobicContact CB-CG 3.75Å; K72-E74 VanDerWaalsContact CD-OE1 3.28Å; K72-E74 WeakPolarHBondContact CD-OE1 3.34Å; K72-E74 PolarHBondContact O-N 2.9Å; E74-S89 CarbonylContact O-C 3.58Å; E74-S89 WeakPolarHBondContact O-CA 3.43Å; E74-K90 PolarHBondContact O-N 2.77Å
75F97.3Very high95.8Very high12 Ų1260.1 Ų60.15%0.05332%0.32CS..EExtended strand (participates in β ladder)trans-96138.7-176.2-65.2-59.9000112.8H43 F66 A69 I70 Y78 T88 K90H43-F75 HydrophobicContact CB-CE1 3.9Å; H43-F75 HydrophobicContact CB-CZ 4.08Å; H43-F75 AromaticContact CG-CE1 3.82Å; H43-F75 AromaticContact ND1-CE1 3.77Å; F66-F75 AromaticContact CD1-CE2 3.89Å; F66-F75 HydrophobicContact CD1-CE2 3.89Å; F66-F75 HydrophobicContact CD1-CZ 4.34Å; F66-F75 HydrophobicContact CD2-CE2 4.36Å; F66-F75 AromaticContact CD2-CZ 3.99Å; F66-F75 HydrophobicContact CD2-CZ 3.99Å; F66-F75 HydrophobicContact CE1-CD2 4.17Å; F66-F75 AromaticContact CE1-CE2 3.56Å; F66-F75 HydrophobicContact CE1-CE2 3.56Å; F66-F75 HydrophobicContact CE1-CZ 4.02Å; F66-F75 HydrophobicContact CE2-CE1 4.3Å; F66-F75 HydrophobicContact CE2-CE2 4.09Å; F66-F75 AromaticContact CE2-CZ 3.66Å; F66-F75 HydrophobicContact CE2-CZ 3.66Å; F66-F75 HydrophobicContact CG-CE2 4.26Å; F66-F75 HydrophobicContact CG-CZ 4.31Å; F66-F75 HydrophobicContact CZ-CD2 4.3Å; F66-F75 HydrophobicContact CZ-CE1 4.29Å; F66-F75 AromaticContact CZ-CE2 3.66Å; F66-F75 HydrophobicContact CZ-CE2 3.66Å; F66-F75 AromaticContact CZ-CZ 3.67Å; F66-F75 HydrophobicContact CZ-CZ 3.67Å; A69-F75 HydrophobicContact CB-CD2 4.38Å; A69-F75 HydrophobicContact CB-CE2 3.54Å; A69-F75 HydrophobicContact CB-CZ 3.76Å; I70-F75 HydrophobicContact CG1-CD2 3.9Å; I70-F75 HydrophobicContact CG1-CE2 4.01Å; F75-Y78 HydrophobicContact CB-CD1 4.12Å; F75-Y78 HydrophobicContact CD2-CD1 4.41Å; F75-T88 CarbonylContact C-O 3.55Å; F75-T88 WeakPolarHBondContact CA-O 3.48Å; F75-K90 WeakPolarHBondContact O-CE 3.14Å
76I95.6Very high95.7Very high32 Ų3256.9 Ų56.916%0.16430%0.303CS..EExtended strand (participates in β ladder)trans-72.9-42.7167.1-57.4165.5000109T88 K90 L93 L115 T118 I120I76-T88 HydrophobicContact CD1-CG2 4.28Å; I76-T88 PolarHBondContact N-O 2.83Å; I76-K90 HydrophobicContact CG1-CB 4.26Å; I76-K90 HydrophobicContact CG1-CG 3.62Å; I76-L93 HydrophobicContact CD1-CB 3.72Å; I76-L93 HydrophobicContact CD1-CD2 3.73Å; I76-L93 HydrophobicContact CD1-CG 4.36Å; I76-L115 HydrophobicContact CB-CD2 4.48Å; I76-L115 HydrophobicContact CG2-CD2 3.77Å; I76-T118 HydrophobicContact CG2-CG2 4.18Å; I76-I120 HydrophobicContact CG2-CD1 4.28Å; I76-I120 HydrophobicContact CG2-CG2 4.42Å
77E95.9Very high95.7Very high7 Ų756.9 Ų56.93%0.03330%0.303CS..EExtended strand (participates in β ladder)trans-146.5154173.166.177.2-142.600109G87 T88 K114 L115E77-G87 WeakPolarHBondContact O-CA 3.25Å; E77-T88 PolarHBondContact O-N 3.02Å; E77-T88 VanDerWaalsContact OE1-CB 3.27Å; E77-T88 WeakPolarHBondContact OE1-CB 3.37Å; E77-T88 PolarHBondContact OE1-N 3.12Å; E77-T88 VanDerWaalsContact OE1-N 3.16Å; E77-T88 PolarHBondContact OE1-OG1 3.47Å; E77-K114 HydrophobicContact CB-CB 3.86Å; E77-K114 HydrophobicContact CB-CD 4.34Å; E77-L115 HydrophobicContact CB-CD2 4.02Å; E77-L115 HydrophobicContact CB-CG 4.45Å; E77-L115 HydrophobicContact CG-CD1 4.42Å; E77-L115 HydrophobicContact CG-CD2 3.43Å; E77-L115 VanDerWaalsContact CG-CD2 3.43Å; E77-L115 HydrophobicContact CG-CG 3.75Å
78Y97.6Very high95.6Very high91 Ų9153.7 Ų53.736%0.35729%0.286SS..EExtended strand (participates in β ladder)trans-148.8149.1166.363.7-85.8000109.6F66 I70 F75 Y86 K114F66-Y78 HydrophobicContact CE1-CD2 4.42Å; F66-Y78 HydrophobicContact CE1-CG 4.4Å; I70-Y78 HydrophobicContact CD1-CD2 3.9Å; I70-Y78 HydrophobicContact CD1-CE2 3.73Å; I70-Y78 HydrophobicContact CD1-CG 4.41Å; I70-Y78 HydrophobicContact CG1-CD1 4.35Å; I70-Y78 HydrophobicContact CG1-CD2 4.35Å; I70-Y78 HydrophobicContact CG1-CE1 4.3Å; I70-Y78 HydrophobicContact CG1-CE2 4.29Å; I70-Y78 HydrophobicContact CG1-CG 4.38Å; I70-Y78 HydrophobicContact CG2-CE1 4.33Å; F75-Y78 HydrophobicContact CB-CD1 4.12Å; F75-Y78 HydrophobicContact CD2-CD1 4.41Å; Y78-Y86 CarbonylContact C-O 3.55Å; Y78-Y86 WeakPolarHBondContact CA-O 3.27Å; Y78-Y86 WeakPolarHBondContact CB-O 3.42Å; Y78-K114 WeakPolarHBondContact O-CE 3.16Å; Y78-K114 PolarHBondContact O-NZ 3.38Å
79V96.4Very high95.4Very high5 Ų549 Ų493%0.0327%0.265CS..EExtended strand (participates in β ladder)trans-138.9154.2-179.7-64.50000110.6Y85 Y86 Q110 K114V79-Y85 WeakPolarHBondContact O-CA 3.46Å; V79-Y86 PolarHBondContact N-O 2.81Å; V79-Y86 PolarHBondContact O-N 3.24Å; V79-Q110 HydrophobicContact CB-CB 4.22Å; V79-Q110 HydrophobicContact CG1-CB 3.72Å; V79-K114 HydrophobicContact CG1-CD 3.79Å
80M95Very high95.3Very high101 Ų10152.5 Ų52.550%0.49828%0.278SS..EExtended strand (participates in β ladder)trans-98.6121.5164.9-173-176.1-71.600108.2H84 Y85M80-H84 CarbonylContact C-O 3.58Å; M80-H84 WeakPolarHBondContact CA-O 3.43Å; M80-Y85 HydrophobicContact CB-CD1 3.93Å; M80-Y85 HydrophobicContact CB-CE1 3.87Å; M80-Y85 HydrophobicContact CE-CD1 4.22Å; M80-Y85 HydrophobicContact CE-CE1 3.37Å; M80-Y85 HydrophobicContact CE-CE2 3.91Å; M80-Y85 WeakPolarHBondContact CE-OH 3.48Å; M80-Y85 HydrophobicContact CG-CD1 4.38Å; M80-Y85 HydrophobicContact CG-CE1 4.29Å
81F87.1Confident95.1Very high49 Ų4953.1 Ų53.122%0.21529%0.286CS..EExtended strand (participates in β ladder)trans-133.5126.8-178.6-179.4-103.7000109.8G83 H84 Y86 V156F81-G83 PolarHBondContact O-N 2.84Å; F81-G83 VanDerWaalsContact O-N 3.13Å; F81-H84 PolarHBondContact N-O 3.39Å; F81-H84 PolarHBondContact O-N 2.88Å; F81-H84 VanDerWaalsContact O-O 3.11Å; F81-Y86 HydrophobicContact CB-CD2 3.89Å; F81-Y86 HydrophobicContact CB-CE2 3.86Å; F81-Y86 HydrophobicContact CD1-CE2 4.12Å; F81-V156 HydrophobicContact CE1-CG1 4.34Å; F81-V156 HydrophobicContact CE2-CG1 3.88Å; F81-V156 HydrophobicContact CZ-CG1 3.36Å
82S83.3Confident94.9Very high77 Ų7749 Ų4954%0.53826%0.257SS..THydrogen-bonded Turntrans50.837.5-179.1-169.60000114H84S82-H84 VanDerWaalsContact C-N 3.33Å; S82-H84 PolarHBondContact O-CD2 3.4Å; S82-H84 PolarHBondContact O-N 2.81Å
83G88.9Confident94.6Very high62 Ų6245.5 Ų45.564%0.63924%0.243SC*.THydrogen-bonded Turntrans81.13.5178.900000115.7F81F81-G83 PolarHBondContact O-N 2.84Å; F81-G83 VanDerWaalsContact O-N 3.13Å
84H95.4Very high94.4Very high57 Ų5746.5 Ų46.526%0.26424%0.242SC..EExtended strand (participates in β ladder)trans-121.9152.9177.3-59-65.8000110.9R46 M80 F81 S82 Y86R46-H84 HydrophobicContact CB-CB 3.88Å; M80-H84 CarbonylContact C-O 3.58Å; M80-H84 WeakPolarHBondContact CA-O 3.43Å; F81-H84 PolarHBondContact N-O 3.39Å; F81-H84 PolarHBondContact O-N 2.88Å; F81-H84 VanDerWaalsContact O-O 3.11Å; S82-H84 VanDerWaalsContact C-N 3.33Å; S82-H84 PolarHBondContact O-CD2 3.4Å; S82-H84 PolarHBondContact O-N 2.81Å; H84-Y86 HydrophobicContact CB-CE2 3.94Å
85Y97.9Very high94.2Very high46 Ų4646.8 Ų46.818%0.1824%0.242CC..EExtended strand (participates in β ladder)trans-87.6148173-67.9-69.3000110.9T44 T45 K63 F66 V79 M80T44-Y85 WeakPolarHBondContact CA-O 3.44Å; T44-Y85 PolarHBondContact OG1-O 2.92Å; T45-Y85 HydrophobicContact CG2-CD2 4.21Å; T45-Y85 PolarHBondContact N-O 3.32Å; T45-Y85 PolarHBondContact OG1-N 3.31Å; K63-Y85 HydrophobicContact CG-CE2 4.28Å; F66-Y85 HydrophobicContact CD1-CD2 4.41Å; F66-Y85 HydrophobicContact CD1-CG 4.13Å; F66-Y85 HydrophobicContact CE1-CD1 4.43Å; F66-Y85 HydrophobicContact CE1-CG 4.14Å; V79-Y85 WeakPolarHBondContact O-CA 3.46Å; M80-Y85 HydrophobicContact CB-CD1 3.93Å; M80-Y85 HydrophobicContact CB-CE1 3.87Å; M80-Y85 HydrophobicContact CE-CD1 4.22Å; M80-Y85 HydrophobicContact CE-CE1 3.37Å; M80-Y85 HydrophobicContact CE-CE2 3.91Å; M80-Y85 WeakPolarHBondContact CE-OH 3.48Å; M80-Y85 HydrophobicContact CG-CD1 4.38Å; M80-Y85 HydrophobicContact CG-CE1 4.29Å
86Y97.2Very high94Very high37 Ų3746.3 Ų46.315%0.14524%0.24CC..EExtended strand (participates in β ladder)trans-135.1139.4172-62.2-96.9000107.8H43 T44 Y58 Y78 V79 F81 H84H43-Y86 VanDerWaalsContact O-CA 3.3Å; H43-Y86 WeakPolarHBondContact O-CA 3.41Å; T44-Y86 WeakPolarHBondContact OG1-CD1 3.46Å; T44-Y86 VanDerWaalsContact OG1-CE1 3.23Å; T44-Y86 WeakPolarHBondContact OG1-CE1 3.38Å; Y58-Y86 HydrophobicContact CE1-CD1 4.11Å; Y58-Y86 HydrophobicContact CE1-CE1 4.38Å; Y78-Y86 CarbonylContact C-O 3.55Å; Y78-Y86 WeakPolarHBondContact CA-O 3.27Å; Y78-Y86 WeakPolarHBondContact CB-O 3.42Å; V79-Y86 PolarHBondContact N-O 2.81Å; V79-Y86 PolarHBondContact O-N 3.24Å; F81-Y86 HydrophobicContact CB-CD2 3.89Å; F81-Y86 HydrophobicContact CB-CE2 3.86Å; F81-Y86 HydrophobicContact CD1-CE2 4.12Å; H84-Y86 HydrophobicContact CB-CE2 3.94Å
87G97.6Very high93.7Very high1 Ų151.6 Ų51.61%0.0126%0.264CS..EExtended strand (participates in β ladder)trans-154.1134.4-178.500000113.8H43 E77H43-G87 PolarHBondContact N-O 3.14Å; H43-G87 PolarHBondContact O-N 2.97Å; E77-G87 WeakPolarHBondContact O-CA 3.25Å
88T96.6Very high93.6Very high0 Ų057.5 Ų57.50%030%0.295CS..EExtended strand (participates in β ladder)trans-96.3115.5177.1-57.10000109.3C40 F75 I76 E77 M105C40-T88 VanDerWaalsContact SG-CG2 3.51Å; F75-T88 CarbonylContact C-O 3.55Å; F75-T88 WeakPolarHBondContact CA-O 3.48Å; I76-T88 HydrophobicContact CD1-CG2 4.28Å; I76-T88 PolarHBondContact N-O 2.83Å; E77-T88 PolarHBondContact O-N 3.02Å; E77-T88 VanDerWaalsContact OE1-CB 3.27Å; E77-T88 WeakPolarHBondContact OE1-CB 3.37Å; E77-T88 PolarHBondContact OE1-N 3.12Å; E77-T88 VanDerWaalsContact OE1-N 3.16Å; E77-T88 PolarHBondContact OE1-OG1 3.47Å; T88-M105 HydrophobicContact CG2-CE 4.25Å; T88-M105 HydrophobicContact CG2-SD 4.24Å
89S95.1Very high93.3Very high1 Ų156.8 Ų56.81%0.00730%0.295CS..EExtended strand (participates in β ladder)trans-80.4146.2-174.667.40000112.9E74 S91 E92E74-S89 CarbonylContact O-C 3.58Å; E74-S89 WeakPolarHBondContact O-CA 3.43Å; S89-S91 PolarHBondContact O-N 2.76Å; S89-S91 PolarHBondContact OG-OG 2.9Å; S89-E92 PolarHBondContact O-N 2.9Å; S89-E92 WeakPolarHBondContact OG-CG 3.17Å; S89-E92 PolarHBondContact OG-N 3.49Å
90K95.2Very high93Very high83 Ų8364.6 Ų64.636%0.36133%0.329SS..Hα-helixtrans-59.1-32.2173.4-67.5173.7-175.8166.30111.7D73 E74 F75 I76 L93 K94D73-K90 WeakPolarHBondContact O-CD 3.36Å; D73-K90 WeakPolarHBondContact O-CE 3.46Å; D73-K90 PolarHBondContact O-NZ 3.45Å; D73-K90 IonicContact OD1-NZ 2.68Å; D73-K90 PolarHBondContact OD1-NZ 2.89Å; D73-K90 IonicContact OD2-NZ 3.89Å; D73-K90 PolarHBondContact OD2-NZ 3.18Å; E74-K90 PolarHBondContact O-N 2.77Å; F75-K90 WeakPolarHBondContact O-CE 3.14Å; I76-K90 HydrophobicContact CG1-CB 4.26Å; I76-K90 HydrophobicContact CG1-CG 3.62Å; K90-L93 PolarHBondContact O-N 3.5Å; K90-K94 PolarHBondContact O-N 2.79Å
91S94.2Very high92.9Very high59 Ų5963.2 Ų63.241%0.41332%0.318SS..Hα-helixtrans-64.8-36.617958.50000113S89 K94 K95S89-S91 PolarHBondContact O-N 2.76Å; S89-S91 PolarHBondContact OG-OG 2.9Å; S91-K94 PolarHBondContact O-N 3.45Å; S91-K95 VanDerWaalsContact O-CG 3.3Å; S91-K95 WeakPolarHBondContact O-CG 3.46Å; S91-K95 PolarHBondContact O-N 3.05Å
92E93.4Very high93.2Very high8 Ų860.9 Ų60.94%0.03731%0.308CS..Hα-helixtrans-68.4-40.1177.6-73.2-63.4109.700111.8R38 C40 V41 S89 K95 A96R38-E92 IonicContact CZ-OE2 3.76Å; R38-E92 IonicContact NH1-OE2 3.43Å; R38-E92 PolarHBondContact NH1-OE2 3.06Å; R38-E92 IonicContact NH2-OE2 3.8Å; C40-E92 HydrophobicContact CB-CB 4.46Å; C40-E92 WeakPolarHBondContact SG-CB 3.22Å; V41-E92 PolarHBondContact N-OE2 2.81Å; V41-E92 VanDerWaalsContact N-OE2 3.16Å; S89-E92 PolarHBondContact O-N 2.9Å; S89-E92 WeakPolarHBondContact OG-CG 3.17Å; S89-E92 PolarHBondContact OG-N 3.49Å; E92-K95 PolarHBondContact O-N 2.93Å; E92-K95 WeakPolarHBondContact OE1-CD 3.43Å; E92-K95 IonicContact OE1-NZ 3.04Å; E92-K95 PolarHBondContact OE1-NZ 3.47Å; E92-A96 PolarHBondContact O-N 3.4Å
93L91.8Very high93.8Very high40 Ų4057.3 Ų57.321%0.20928%0.283CS..Hα-helixtrans-62.4-45.5173.5-178.262.5000111.3P11 I76 K90 K95 A96 E97 C103 M105 I120P11-L93 HydrophobicContact CB-CD1 4.34Å; I76-L93 HydrophobicContact CD1-CB 3.72Å; I76-L93 HydrophobicContact CD1-CD2 3.73Å; I76-L93 HydrophobicContact CD1-CG 4.36Å; K90-L93 PolarHBondContact O-N 3.5Å; L93-K95 VanDerWaalsContact C-N 3.32Å; L93-K95 PolarHBondContact O-N 2.68Å; L93-A96 PolarHBondContact O-N 2.78Å; L93-E97 PolarHBondContact O-N 2.74Å; L93-C103 HydrophobicContact CD1-CB 3.92Å; L93-M105 HydrophobicContact CD1-CE 4.01Å; L93-I120 HydrophobicContact CD2-CB 4.39Å; L93-I120 HydrophobicContact CD2-CG2 3.76Å
94K92.6Very high94.1Very high128 Ų12854.4 Ų54.456%0.55725%0.253SS*.Hα-helixtrans-61.3-37.1177.4-172.8174.4-178176.60112.7K90 S91 E97 L98K90-K94 PolarHBondContact O-N 2.79Å; S91-K94 PolarHBondContact O-N 3.45Å; K94-E97 PolarHBondContact O-N 3.26Å; K94-L98 HydrophobicContact CG-CD1 4.2Å; K94-L98 HydrophobicContact CG-CG 4.47Å; K94-L98 VanDerWaalsContact O-CG 3.29Å; K94-L98 WeakPolarHBondContact O-CG 3.3Å; K94-L98 PolarHBondContact O-N 3.18Å
95K93.6Very high94.2Very high87 Ų8751.7 Ų51.738%0.37824%0.24SC..Hα-helixtrans-62.1-45.9174.6-72.1171.9-166.3170.50111.4R38 S91 E92 L93 E97 L98 E99R38-K95 VanDerWaalsContact NH2-CD 3.35Å; S91-K95 VanDerWaalsContact O-CG 3.3Å; S91-K95 WeakPolarHBondContact O-CG 3.46Å; S91-K95 PolarHBondContact O-N 3.05Å; E92-K95 PolarHBondContact O-N 2.93Å; E92-K95 WeakPolarHBondContact OE1-CD 3.43Å; E92-K95 IonicContact OE1-NZ 3.04Å; E92-K95 PolarHBondContact OE1-NZ 3.47Å; L93-K95 VanDerWaalsContact C-N 3.32Å; L93-K95 PolarHBondContact O-N 2.68Å; K95-E97 VanDerWaalsContact C-N 3.32Å; K95-E97 PolarHBondContact O-N 3.27Å; K95-L98 PolarHBondContact O-N 3.04Å; K95-E99 WeakPolarHBondContact O-CB 3.17Å; K95-E99 VanDerWaalsContact O-CG 3.28Å; K95-E99 WeakPolarHBondContact O-CG 3.43Å; K95-E99 PolarHBondContact O-N 3.41Å
96A92.6Very high94Very high1 Ų150 Ų501%0.00823%0.234CC..Hα-helixtrans-61.3-41.1177.500000112.1R38 E92 L93 E99 K100 R101 C103R38-A96 HydrophobicContact CB-CB 4.15Å; E92-A96 PolarHBondContact O-N 3.4Å; L93-A96 PolarHBondContact O-N 2.78Å; A96-E99 CarbonylContact O-C 3.52Å; A96-E99 PolarHBondContact O-N 3.19Å; A96-K100 PolarHBondContact O-N 3.43Å; A96-K100 VanDerWaalsContact O-N 3.09Å; A96-R101 PolarHBondContact O-N 2.87Å; A96-C103 HydrophobicContact CB-CB 3.62Å
97E90.8Very high93.9Very high143 Ų14348.8 Ų48.867%0.66823%0.23SC*.Hα-helixtrans-60.4-50.2175.1-175.8-177.9-163.400112.1L93 K94 K95 E99 K100L93-E97 PolarHBondContact O-N 2.74Å; K94-E97 PolarHBondContact O-N 3.26Å; K95-E97 VanDerWaalsContact C-N 3.32Å; K95-E97 PolarHBondContact O-N 3.27Å; E97-E99 VanDerWaalsContact C-N 3.29Å; E97-E99 PolarHBondContact O-N 3.04Å; E97-K100 PolarHBondContact O-N 2.99Å
98L92.4Very high93.6Very high131 Ų13149.9 Ų49.969%0.68624%0.236SC*.Hα-helixtrans-62-35.7178-70.4171.4000112.6K94 K95 K100K94-L98 HydrophobicContact CG-CD1 4.2Å; K94-L98 HydrophobicContact CG-CG 4.47Å; K94-L98 VanDerWaalsContact O-CG 3.29Å; K94-L98 WeakPolarHBondContact O-CG 3.3Å; K94-L98 PolarHBondContact O-N 3.18Å; K95-L98 PolarHBondContact O-N 3.04Å; L98-K100 PolarHBondContact O-N 3.36Å
99E92.3Very high93.5Very high77 Ų7750.8 Ų50.836%0.3624%0.241SC..THydrogen-bonded Turntrans-78.5-3.2175.3-68.3173.8-14800113R38 K95 A96 E97 R101R38-E99 WeakPolarHBondContact CD-OE2 3.28Å; R38-E99 IonicContact CZ-OE1 2.81Å; R38-E99 IonicContact NE-OE1 2.63Å; R38-E99 PolarHBondContact NE-OE1 3.38Å; R38-E99 IonicContact NE-OE2 2.82Å; K95-E99 WeakPolarHBondContact O-CB 3.17Å; K95-E99 VanDerWaalsContact O-CG 3.28Å; K95-E99 WeakPolarHBondContact O-CG 3.43Å; K95-E99 PolarHBondContact O-N 3.41Å; A96-E99 CarbonylContact O-C 3.52Å; A96-E99 PolarHBondContact O-N 3.19Å; E97-E99 VanDerWaalsContact C-N 3.29Å; E97-E99 PolarHBondContact O-N 3.04Å; E99-R101 HydrophobicContact CB-CB 4.41Å; E99-R101 HydrophobicContact CB-CG 4.2Å; E99-R101 PolarHBondContact O-N 3.4Å; E99-R101 WeakPolarHBondContact OE2-CD 3.32Å; E99-R101 IonicContact OE2-CZ 2.78Å; E99-R101 IonicContact OE2-NE 3.68Å; E99-R101 IonicContact OE2-NH1 3.69Å; E99-R101 PolarHBondContact OE2-NH1 3.21Å
100K90.7Very high93.4Very high169 Ų16954.9 Ų54.974%0.73526%0.26SS*.THydrogen-bonded Turntrans54.536.7-174.1-56.9-177.2178.9-176.50113.2K9 A96 E97 L98K9-K100 VanDerWaalsContact CE-O 3.22Å; K9-K100 WeakPolarHBondContact CE-O 3.48Å; K9-K100 PolarHBondContact NZ-O 2.98Å; A96-K100 PolarHBondContact O-N 3.43Å; A96-K100 VanDerWaalsContact O-N 3.09Å; E97-K100 PolarHBondContact O-N 2.99Å; L98-K100 PolarHBondContact O-N 3.36Å
101R92.4Very high93.4Very high72 Ų7250.9 Ų50.927%0.27224%0.243SC..  trans-113152.1-178.9-73.9173.2-179.3171.4-10.3111.4K9 P34 N35 S36 R38 A96 E99 C103K9-R101 VanDerWaalsContact CD-C 3.45Å; P34-R101 VanDerWaalsContact O-CZ 3.28Å; P34-R101 PolarHBondContact O-NE 3.31Å; P34-R101 PolarHBondContact O-NH2 2.81Å; P34-R101 VanDerWaalsContact O-NH2 3.12Å; N35-R101 WeakPolarHBondContact O-CG 3.48Å; S36-R101 WeakPolarHBondContact O-CA 3.4Å; R38-R101 HydrophobicContact CB-CB 3.96Å; A96-R101 PolarHBondContact O-N 2.87Å; E99-R101 HydrophobicContact CB-CB 4.41Å; E99-R101 HydrophobicContact CB-CG 4.2Å; E99-R101 PolarHBondContact O-N 3.4Å; E99-R101 WeakPolarHBondContact OE2-CD 3.32Å; E99-R101 IonicContact OE2-CZ 2.78Å; E99-R101 IonicContact OE2-NE 3.68Å; E99-R101 IonicContact OE2-NH1 3.69Å; E99-R101 PolarHBondContact OE2-NH1 3.21Å; R101-C103 PolarHBondContact O-N 3.04Å
102V93.5Very high93.4Very high0 Ų048.1 Ų48.10%022%0.223CC..EExtended strand (participates in β ladder)trans-70.2126.6170.1-178.40000107.7L6 K9 V12 S36 F37 R38 L104L6-V102 HydrophobicContact CB-CG2 4.31Å; L6-V102 HydrophobicContact CD1-CG2 3.29Å; L6-V102 HydrophobicContact CG-CG2 4.44Å; K9-V102 HydrophobicContact CB-CB 4.3Å; K9-V102 HydrophobicContact CB-CG2 3.89Å; K9-V102 HydrophobicContact CD-CB 4.31Å; K9-V102 HydrophobicContact CD-CG2 3.56Å; K9-V102 VanDerWaalsContact CD-N 3.3Å; K9-V102 HydrophobicContact CG-CG2 3.78Å; V12-V102 HydrophobicContact CB-CG1 4.17Å; V12-V102 HydrophobicContact CG2-CG1 3.62Å; S36-V102 PolarHBondContact O-N 3.35Å; F37-V102 WeakPolarHBondContact CA-O 3.35Å; F37-V102 HydrophobicContact CD1-CB 3.64Å; F37-V102 HydrophobicContact CD1-CG1 4.08Å; F37-V102 HydrophobicContact CD1-CG2 4.14Å; F37-V102 HydrophobicContact CE1-CB 3.87Å; F37-V102 HydrophobicContact CE1-CG1 4.12Å; F37-V102 HydrophobicContact CE1-CG2 3.94Å; R38-V102 PolarHBondContact N-O 3.31Å; V102-L104 PolarHBondContact O-N 2.93Å
103C94.8Very high93.4Very high2 Ų250.8 Ų50.81%0.01424%0.235CC..EExtended strand (participates in β ladder)trans-73.8116.7171.5-165.20000109.7P11 V12 L93 A96 R101 M105P11-C103 CarbonylContact C-O 3.5Å; P11-C103 WeakPolarHBondContact CA-O 3.38Å; P11-C103 HydrophobicContact CB-CB 4.05Å; V12-C103 PolarHBondContact N-O 3.41Å; L93-C103 HydrophobicContact CD1-CB 3.92Å; A96-C103 HydrophobicContact CB-CB 3.62Å; R101-C103 PolarHBondContact O-N 3.04Å; C103-M105 HydrophobicContact CB-CE 4.31Å
104L96.5Very high93.6Very high0 Ų053 Ų530%024%0.243CC..EExtended strand (participates in β ladder)trans-94.1117.7173-66.8-176.6000109.7V12 I26 L29 I30 F37 R38 C40 V102V12-L104 HydrophobicContact CB-CD2 3.82Å; V12-L104 HydrophobicContact CG1-CD2 4.13Å; V12-L104 CarbonylContact O-C 3.6Å; V12-L104 WeakPolarHBondContact O-CA 3.44Å; I26-L104 HydrophobicContact CG2-CD1 4.32Å; L29-L104 HydrophobicContact CB-CD1 3.92Å; L29-L104 HydrophobicContact CD1-CD1 4.05Å; L29-L104 HydrophobicContact CD1-CD2 4.4Å; I30-L104 HydrophobicContact CD1-CD1 4.44Å; I30-L104 HydrophobicContact CG1-CD1 4Å; F37-L104 HydrophobicContact CB-CD1 3.66Å; F37-L104 HydrophobicContact CB-CG 3.96Å; F37-L104 HydrophobicContact CD1-CD1 3.88Å; F37-L104 HydrophobicContact CD1-CD2 3.5Å; F37-L104 HydrophobicContact CD1-CG 3.66Å; F37-L104 HydrophobicContact CE1-CD2 3.97Å; F37-L104 HydrophobicContact CG-CD1 3.83Å; F37-L104 HydrophobicContact CG-CD2 4.3Å; F37-L104 HydrophobicContact CG-CG 4.07Å; R38-L104 PolarHBondContact O-N 3.4Å; C40-L104 VanDerWaalsContact CB-O 3.25Å; C40-L104 WeakPolarHBondContact CB-O 3.16Å; C40-L104 PolarHBondContact N-O 2.9Å; V102-L104 PolarHBondContact O-N 2.93Å
105M96.4Very high93.7Very high0 Ų046.9 Ų46.90%022%0.217CC..EExtended strand (participates in β ladder)trans-110.3133.4-178.2-59.9174.1177.400110.6P11 V12 V13 I14 C40 T88 L93 C103 L115 I120P11-M105 HydrophobicContact CB-CE 3.71Å; P11-M105 HydrophobicContact CB-SD 4.14Å; P11-M105 HydrophobicContact CG-CE 4.27Å; V12-M105 PolarHBondContact O-N 3.49Å; V13-M105 HydrophobicContact CG2-CB 4.12Å; V13-M105 HydrophobicContact CG2-SD 4.12Å; I14-M105 PolarHBondContact N-O 3.48Å; C40-M105 HydrophobicContact CB-CB 4.49Å; C40-M105 HydrophobicContact CB-CG 3.85Å; T88-M105 HydrophobicContact CG2-CE 4.25Å; T88-M105 HydrophobicContact CG2-SD 4.24Å; L93-M105 HydrophobicContact CD1-CE 4.01Å; C103-M105 HydrophobicContact CB-CE 4.31Å; M105-L115 HydrophobicContact SD-CD1 3.97Å; M105-I120 HydrophobicContact CE-CD1 4.31Å
106D95.2Very high93.6Very high12 Ų1246.7 Ų46.76%0.06422%0.217CC..EExtended strand (participates in β ladder)trans-103.1103.3168.4-170.1-17.9000107.9K22 I26 Y39K22-D106 WeakPolarHBondContact CE-OD1 3.27Å; K22-D106 IonicContact NZ-OD1 3.61Å; I26-D106 HydrophobicContact CD1-CB 3.67Å; Y39-D106 HydrophobicContact CE2-CB 4.21Å
107V93.9Very high93.6Very high10 Ų1054.8 Ų54.86%0.06125%0.252CS..  trans-134.6154.1-179.6-640000111.7V13 C15 V112 L115V13-V107 HydrophobicContact CB-CG2 4.43Å; V13-V107 HydrophobicContact CG1-CG2 3.25Å; V13-V107 HydrophobicContact CG2-CG2 4.42Å; C15-V107 PolarHBondContact SG-O 2.7Å; V107-V112 HydrophobicContact CG2-CG2 3.98Å; V107-L115 HydrophobicContact CG1-CD1 4.36Å; V107-L115 HydrophobicContact CG2-CD1 3.88Å
108D92.2Very high93.6Very high24 Ų2449.8 Ų49.813%0.12823%0.232CC..  trans-75.8179.6173.971.440.6000112.2C15 Q110 G111 V112C15-D108 VanDerWaalsContact SG-C 3.6Å; D108-Q110 VanDerWaalsContact C-N 3.35Å; D108-Q110 PolarHBondContact O-N 2.81Å; D108-Q110 WeakPolarHBondContact OD1-CA 3.29Å; D108-Q110 WeakPolarHBondContact OD1-CB 3.45Å; D108-Q110 PolarHBondContact OD1-N 2.95Å; D108-G111 PolarHBondContact O-N 3.05Å; D108-G111 PolarHBondContact OD1-N 3.24Å; D108-V112 WeakPolarHBondContact O-CG2 3.25Å; D108-V112 PolarHBondContact O-N 3.01Å
109I93.6Very high93.5Very high20 Ų2051.7 Ų51.710%0.10324%0.243CC..Hα-helixtrans-60.5-41.3-179.2-74.3164.6000112.7G111 V112 E113 E160 Y163I109-G111 VanDerWaalsContact C-N 3.31Å; I109-V112 WeakPolarHBondContact O-CB 3.32Å; I109-V112 PolarHBondContact O-N 2.81Å; I109-E113 WeakPolarHBondContact O-CG 3.28Å; I109-E113 PolarHBondContact O-N 3.01Å; I109-E160 HydrophobicContact CD1-CB 3.8Å; I109-E160 HydrophobicContact CD1-CG 3.87Å; I109-Y163 HydrophobicContact CB-CD1 4.17Å; I109-Y163 HydrophobicContact CB-CE1 4.23Å; I109-Y163 HydrophobicContact CD1-CD1 3.45Å; I109-Y163 VanDerWaalsContact CD1-CD1 3.45Å; I109-Y163 HydrophobicContact CD1-CE1 4.32Å; I109-Y163 HydrophobicContact CD1-CG 3.74Å; I109-Y163 HydrophobicContact CG1-CD1 3.63Å; I109-Y163 HydrophobicContact CG1-CE1 4.03Å; I109-Y163 HydrophobicContact CG1-CG 4.34Å; I109-Y163 HydrophobicContact CG2-CD1 3.47Å; I109-Y163 VanDerWaalsContact CG2-CD1 3.47Å; I109-Y163 HydrophobicContact CG2-CD2 4.06Å; I109-Y163 HydrophobicContact CG2-CE1 3.28Å; I109-Y163 HydrophobicContact CG2-CE2 3.89Å; I109-Y163 HydrophobicContact CG2-CG 3.87Å
110Q93.6Very high93.4Very high86 Ų8649.7 Ų49.740%0.40223%0.234SC..Hα-helixtrans-67-39.1179.7-61.2-178.652.400110.2V79 D108 E113 K114V79-Q110 HydrophobicContact CB-CB 4.22Å; V79-Q110 HydrophobicContact CG1-CB 3.72Å; D108-Q110 VanDerWaalsContact C-N 3.35Å; D108-Q110 PolarHBondContact O-N 2.81Å; D108-Q110 WeakPolarHBondContact OD1-CA 3.29Å; D108-Q110 WeakPolarHBondContact OD1-CB 3.45Å; D108-Q110 PolarHBondContact OD1-N 2.95Å; Q110-E113 PolarHBondContact O-N 3.41Å; Q110-K114 WeakPolarHBondContact O-CG 3.38Å; Q110-K114 PolarHBondContact O-N 3.25Å
111G94.3Very high93.5Very high0 Ų046.1 Ų46.10%022%0.223CC..Hα-helixtrans-59-47.1171.800000111.7D108 I109 E113 K114 L115D108-G111 PolarHBondContact O-N 3.05Å; D108-G111 PolarHBondContact OD1-N 3.24Å; I109-G111 VanDerWaalsContact C-N 3.31Å; G111-E113 PolarHBondContact O-N 3.02Å; G111-K114 PolarHBondContact O-N 3.44Å; G111-L115 WeakPolarHBondContact O-CG 3.39Å; G111-L115 PolarHBondContact O-N 3.25Å
112V94.5Very high93.6Very high0 Ų043 Ų430%021%0.212CC..Hα-helixtrans-55.2-50.5174.6171.80000111.4V13 C15 V107 D108 I109 K114 L115 Q116 C124 F170V13-V112 HydrophobicContact CG1-CG2 3.67Å; C15-V112 HydrophobicContact CB-CG2 3.7Å; V107-V112 HydrophobicContact CG2-CG2 3.98Å; D108-V112 WeakPolarHBondContact O-CG2 3.25Å; D108-V112 PolarHBondContact O-N 3.01Å; I109-V112 WeakPolarHBondContact O-CB 3.32Å; I109-V112 PolarHBondContact O-N 2.81Å; V112-K114 PolarHBondContact O-N 2.9Å; V112-L115 PolarHBondContact O-N 3.43Å; V112-Q116 HydrophobicContact CG1-CG 4.25Å; V112-Q116 WeakPolarHBondContact O-CB 3.35Å; V112-Q116 WeakPolarHBondContact O-CG 3.15Å; V112-Q116 PolarHBondContact O-N 3.34Å; V112-C124 HydrophobicContact CG1-CB 4.31Å; V112-F170 HydrophobicContact CB-CE1 4.45Å; V112-F170 HydrophobicContact CG1-CE1 3.91Å; V112-F170 HydrophobicContact CG1-CZ 4.37Å; V112-F170 HydrophobicContact CG2-CE1 3.97Å
113E94.3Very high93.7Very high64 Ų6443 Ų4330%0.29921%0.212SC..Hα-helixtrans-61.6-32.5-179.6-71.7-172.6147.800112.8I109 Q110 G111 K117 Y163 K169I109-E113 WeakPolarHBondContact O-CG 3.28Å; I109-E113 PolarHBondContact O-N 3.01Å; Q110-E113 PolarHBondContact O-N 3.41Å; G111-E113 PolarHBondContact O-N 3.02Å; E113-K117 WeakPolarHBondContact O-CD 3.39Å; E113-K117 WeakPolarHBondContact O-CE 3.32Å; E113-K117 WeakPolarHBondContact O-CG 2.76Å; E113-Y163 WeakPolarHBondContact CG-OH 3.3Å; E113-Y163 PolarHBondContact OE1-OH 3.45Å; E113-K169 IonicContact OE1-NZ 2.81Å
114K94.8Very high93.8Very high87 Ų8743 Ų4338%0.37821%0.212SC..Hα-helixtrans-73-48.8173.3-73.3-168.6177.7-164.30111.6E77 Y78 V79 Q110 G111 V112 Q116 K117 T118E77-K114 HydrophobicContact CB-CB 3.86Å; E77-K114 HydrophobicContact CB-CD 4.34Å; Y78-K114 WeakPolarHBondContact O-CE 3.16Å; Y78-K114 PolarHBondContact O-NZ 3.38Å; V79-K114 HydrophobicContact CG1-CD 3.79Å; Q110-K114 WeakPolarHBondContact O-CG 3.38Å; Q110-K114 PolarHBondContact O-N 3.25Å; G111-K114 PolarHBondContact O-N 3.44Å; V112-K114 PolarHBondContact O-N 2.9Å; K114-Q116 VanDerWaalsContact C-N 3.29Å; K114-Q116 PolarHBondContact O-N 3.48Å; K114-K117 WeakPolarHBondContact O-CB 3.2Å; K114-K117 PolarHBondContact O-N 3.06Å; K114-T118 WeakPolarHBondContact O-CG2 3.39Å
115L94.2Very high93.8Very high0 Ų043 Ų430%021%0.212CC..Hα-helixtrans-60.3-38.2-179.8-68.1175.8000112.3V13 I76 E77 M105 V107 G111 V112 K117 T118 I120 P122V13-L115 HydrophobicContact CG2-CD1 3.6Å; I76-L115 HydrophobicContact CB-CD2 4.48Å; I76-L115 HydrophobicContact CG2-CD2 3.77Å; E77-L115 HydrophobicContact CB-CD2 4.02Å; E77-L115 HydrophobicContact CB-CG 4.45Å; E77-L115 HydrophobicContact CG-CD1 4.42Å; E77-L115 HydrophobicContact CG-CD2 3.43Å; E77-L115 VanDerWaalsContact CG-CD2 3.43Å; E77-L115 HydrophobicContact CG-CG 3.75Å; M105-L115 HydrophobicContact SD-CD1 3.97Å; V107-L115 HydrophobicContact CG1-CD1 4.36Å; V107-L115 HydrophobicContact CG2-CD1 3.88Å; G111-L115 WeakPolarHBondContact O-CG 3.39Å; G111-L115 PolarHBondContact O-N 3.25Å; V112-L115 PolarHBondContact O-N 3.43Å; L115-K117 PolarHBondContact O-N 2.74Å; L115-T118 WeakPolarHBondContact O-CB 3.39Å; L115-T118 PolarHBondContact O-N 2.92Å; L115-T118 PolarHBondContact O-OG1 3.45Å; L115-I120 HydrophobicContact CB-CD1 4.45Å; L115-I120 HydrophobicContact CD2-CD1 3.75Å; L115-P122 HydrophobicContact CB-CG 4.16Å
116Q92.9Very high93.9Very high83 Ų8343 Ų4339%0.38821%0.212SC..THydrogen-bonded Turntrans-62.5-21.9176.5-76.5176.9-26.100113.6V112 K114 K169V112-Q116 HydrophobicContact CG1-CG 4.25Å; V112-Q116 WeakPolarHBondContact O-CB 3.35Å; V112-Q116 WeakPolarHBondContact O-CG 3.15Å; V112-Q116 PolarHBondContact O-N 3.34Å; K114-Q116 VanDerWaalsContact C-N 3.29Å; K114-Q116 PolarHBondContact O-N 3.48Å; Q116-K169 PolarHBondContact NE2-O 3.03Å
117K92.3Very high94Very high170 Ų17042.4 Ų42.474%0.73921%0.209SC*.THydrogen-bonded Turntrans-90-2175.9-63.7168.9-173.3171.40113E113 K114 L115E113-K117 WeakPolarHBondContact O-CD 3.39Å; E113-K117 WeakPolarHBondContact O-CE 3.32Å; E113-K117 WeakPolarHBondContact O-CG 2.76Å; K114-K117 WeakPolarHBondContact O-CB 3.2Å; K114-K117 PolarHBondContact O-N 3.06Å; L115-K117 PolarHBondContact O-N 2.74Å
118T91.6Very high94.1Very high39 Ų3945.2 Ų45.224%0.23922%0.218CC..SBendtrans-95.8163.9177.574.40000111.3I76 K114 L115 I120I76-T118 HydrophobicContact CG2-CG2 4.18Å; K114-T118 WeakPolarHBondContact O-CG2 3.39Å; L115-T118 WeakPolarHBondContact O-CB 3.39Å; L115-T118 PolarHBondContact O-N 2.92Å; L115-T118 PolarHBondContact O-OG1 3.45Å; T118-I120 PolarHBondContact O-N 3.13Å; T118-I120 WeakPolarHBondContact OG1-CG1 3.44Å; T118-I120 PolarHBondContact OG1-N 3.44Å
119N89.4Confident94.1Very high171 Ų17144.1 Ų44.191%0.91421%0.212SC*.THydrogen-bonded Turntrans-76.93.3178.8-64.5-22.7000114N121N119-N121 PolarHBondContact O-N 2.98Å
120I91.2Very high94Very high35 Ų3550.5 Ų50.518%0.17924%0.235CC..THydrogen-bonded Turntrans-75.7-14179.782-173.8000112.3P11 I76 L93 M105 L115 T118 P122P11-I120 WeakPolarHBondContact CD-O 3.27Å; P11-I120 HydrophobicContact CG-CB 4.08Å; P11-I120 HydrophobicContact CG-CD1 3.74Å; P11-I120 HydrophobicContact CG-CG1 3.69Å; I76-I120 HydrophobicContact CG2-CD1 4.28Å; I76-I120 HydrophobicContact CG2-CG2 4.42Å; L93-I120 HydrophobicContact CD2-CB 4.39Å; L93-I120 HydrophobicContact CD2-CG2 3.76Å; M105-I120 HydrophobicContact CE-CD1 4.31Å; L115-I120 HydrophobicContact CB-CD1 4.45Å; L115-I120 HydrophobicContact CD2-CD1 3.75Å; T118-I120 PolarHBondContact O-N 3.13Å; T118-I120 WeakPolarHBondContact OG1-CG1 3.44Å; T118-I120 PolarHBondContact OG1-N 3.44Å; I120-P122 HydrophobicContact CG1-CB 4.49Å; I120-P122 HydrophobicContact CG1-CG 4.44Å
121N91Very high94Very high94 Ų9449.4 Ų49.450%0.50323%0.234SC..  trans47.362.4177.1-174.319.5000113.2R10 N119R10-N121 WeakPolarHBondContact CB-O 3.46Å; R10-N121 WeakPolarHBondContact CG-O 3.48Å; R10-N121 PolarHBondContact NE-ND2 2.97Å; R10-N121 PolarHBondContact NE-O 3.5Å; R10-N121 PolarHBondContact NH2-OD1 3.38Å; N119-N121 PolarHBondContact O-N 2.98Å
122P94.8Very high93.9Very high7 Ų752.3 Ų52.35%0.04525%0.247CC..  trans-65.9156.8-174.930.2-35.6000112.4R10 P11 V13 L115 I120R10-P122 PolarHBondContact NH2-O 3.42Å; P11-P122 HydrophobicContact CG-CB 4.13Å; P11-P122 CarbonylContact O-C 3.6Å; P11-P122 VanDerWaalsContact O-CA 3.26Å; P11-P122 WeakPolarHBondContact O-CA 3.35Å; V13-P122 HydrophobicContact CG2-CB 3.78Å; L115-P122 HydrophobicContact CB-CG 4.16Å; I120-P122 HydrophobicContact CG1-CB 4.49Å; I120-P122 HydrophobicContact CG1-CG 4.44Å
123I95.7Very high93.8Very high0 Ų055.4 Ų55.40%027%0.273CS..EExtended strand (participates in β ladder)trans-92.6113.9161.3-60.8163.8000106.7R10 P11 V12 V13 I125 D171 V189 K193 L194R10-I123 HydrophobicContact CB-CD1 4.16Å; R10-I123 HydrophobicContact CB-CG1 4.12Å; P11-I123 PolarHBondContact O-N 2.69Å; V12-I123 CarbonylContact C-O 3.59Å; V12-I123 WeakPolarHBondContact CA-O 3.48Å; V12-I123 HydrophobicContact CG2-CB 4.18Å; V12-I123 HydrophobicContact CG2-CD1 4.21Å; V13-I123 PolarHBondContact N-O 2.81Å; I123-I125 HydrophobicContact CG2-CD1 4.4Å; I123-I125 HydrophobicContact CG2-CG1 4.26Å; I123-D171 WeakPolarHBondContact CA-OD2 3.3Å; I123-D171 HydrophobicContact CG2-CB 4.28Å; I123-V189 HydrophobicContact CG2-CG1 4.36Å; I123-K193 HydrophobicContact CD1-CB 3.63Å; I123-K193 HydrophobicContact CG1-CB 3.92Å; I123-K193 HydrophobicContact CG2-CB 4.31Å; I123-K193 HydrophobicContact CG2-CG 4.19Å; I123-L194 HydrophobicContact CD1-CD1 4.35Å; I123-L194 HydrophobicContact CD1-CD2 3.89Å; I123-L194 HydrophobicContact CD1-CG 3.81Å
124C96.8Very high93.7Very high1 Ų155.2 Ų55.21%0.00727%0.273CS..EExtended strand (participates in β ladder)trans-103.2117-173.5-64.60000111.1V112 F170 D171V112-C124 HydrophobicContact CG1-CB 4.31Å; C124-F170 HydrophobicContact CB-CD1 3.93Å; C124-D171 PolarHBondContact N-OD2 2.63Å; C124-D171 WeakPolarHBondContact O-CB 3.28Å; C124-D171 PolarHBondContact O-N 3.39Å
125I97.6Very high93.6Very high0 Ų051 Ų510%026%0.255CS..EExtended strand (participates in β ladder)trans-119126-179.1-58.4174.1000109.5V12 V13 I14 C15 I123 I127 A172 I174 V186 V189 I190V12-I125 HydrophobicContact CG1-CD1 4.21Å; V13-I125 PolarHBondContact O-N 2.81Å; I14-I125 HydrophobicContact CD1-CB 4.2Å; I14-I125 HydrophobicContact CD1-CD1 4.48Å; C15-I125 PolarHBondContact N-O 3.02Å; I123-I125 HydrophobicContact CG2-CD1 4.4Å; I123-I125 HydrophobicContact CG2-CG1 4.26Å; I125-I127 HydrophobicContact CG2-CD1 4.01Å; I125-A172 WeakPolarHBondContact CA-O 3.34Å; I125-A172 HydrophobicContact CG1-CB 4.47Å; I125-A172 HydrophobicContact CG2-CB 4.39Å; I125-I174 HydrophobicContact CG2-CD1 3.72Å; I125-I174 HydrophobicContact CG2-CG1 4.26Å; I125-V186 HydrophobicContact CD1-CB 4.47Å; I125-V186 HydrophobicContact CD1-CG1 3.88Å; I125-V186 HydrophobicContact CD1-CG2 4.48Å; I125-V186 HydrophobicContact CG2-CG2 4.28Å; I125-V189 HydrophobicContact CD1-CB 4.13Å; I125-V189 HydrophobicContact CD1-CG1 3.83Å; I125-V189 HydrophobicContact CG1-CG1 4.07Å; I125-I190 HydrophobicContact CD1-CG1 4.31Å
126F97.8Very high93.5Very high0 Ų054.1 Ų54.10%027%0.269CS..EExtended strand (participates in β ladder)trans-96.6122.6175.4-167.9-98.3000111.1C15 G16 R128 E160 F170 A172 V173 I174C15-F126 HydrophobicContact CB-CD2 4.17Å; C15-F126 CarbonylContact O-C 3.56Å; C15-F126 WeakPolarHBondContact O-CA 3.49Å; G16-F126 VanDerWaalsContact CA-CE2 3.44Å; F126-R128 HydrophobicContact CD1-CB 4.14Å; F126-R128 HydrophobicContact CE1-CB 3.82Å; F126-E160 VanDerWaalsContact CZ-O 3.27Å; F126-E160 WeakPolarHBondContact CZ-O 3.37Å; F126-F170 HydrophobicContact CB-CB 4.35Å; F126-F170 HydrophobicContact CB-CD1 3.81Å; F126-F170 HydrophobicContact CB-CD2 3.83Å; F126-F170 HydrophobicContact CB-CE1 4.05Å; F126-F170 HydrophobicContact CB-CE2 4.09Å; F126-F170 HydrophobicContact CB-CG 3.72Å; F126-F170 HydrophobicContact CB-CZ 4.19Å; F126-F170 HydrophobicContact CD2-CD2 4.39Å; F126-F170 HydrophobicContact CD2-CE1 4.01Å; F126-F170 AromaticContact CD2-CE2 3.78Å; F126-F170 HydrophobicContact CD2-CE2 3.78Å; F126-F170 AromaticContact CD2-CZ 3.56Å; F126-F170 HydrophobicContact CD2-CZ 3.56Å; F126-F170 HydrophobicContact CE2-CZ 4.36Å; F126-F170 HydrophobicContact CG-CD2 4.34Å; F126-F170 HydrophobicContact CG-CE2 4.17Å; F126-F170 HydrophobicContact CG-CZ 4.27Å; F126-A172 PolarHBondContact N-O 2.85Å; F126-V173 HydrophobicContact CB-CG2 4.32Å; F126-V173 HydrophobicContact CD1-CG1 4.19Å; F126-V173 CarbonylContact O-C 3.36Å; F126-V173 WeakPolarHBondContact O-CA 3.35Å; F126-I174 PolarHBondContact O-N 3.37Å
127I97.4Very high93.5Very high0 Ų058 Ų580%029%0.285CS..EExtended strand (participates in β ladder)trans-99.4129.6174.4-55.4-55.9000109.1I14 C15 G16 P17 C20 I125 I174 N176 M182 V186I14-I127 HydrophobicContact CG2-CG1 3.76Å; C15-I127 PolarHBondContact O-N 2.7Å; G16-I127 WeakPolarHBondContact CA-O 3.29Å; P17-I127 WeakPolarHBondContact CD-O 3.27Å; C20-I127 HydrophobicContact CB-CG2 4.38Å; C20-I127 PolarHBondContact SG-O 2.88Å; C20-I127 VanDerWaalsContact SG-O 3.32Å; I125-I127 HydrophobicContact CG2-CD1 4.01Å; I127-I174 WeakPolarHBondContact CA-O 3.12Å; I127-I174 HydrophobicContact CD1-CB 3.81Å; I127-I174 HydrophobicContact CD1-CD1 4.43Å; I127-I174 HydrophobicContact CD1-CG2 4.04Å; I127-N176 HydrophobicContact CG2-CB 3.9Å; I127-M182 HydrophobicContact CD1-CG 4.08Å; I127-M182 HydrophobicContact CD1-SD 4.28Å; I127-M182 HydrophobicContact CG1-SD 4.5Å; I127-M182 HydrophobicContact CG2-SD 3.69Å; I127-V186 HydrophobicContact CD1-CG2 4.04Å
128R95.4Very high93.4Very high69 Ų6953.8 Ų53.826%0.2626%0.264SS..EExtended strand (participates in β ladder)trans-133.4150.317768.3176.9-165.41314.1112.8F126 M161 V173 I174 V175 N176F126-R128 HydrophobicContact CD1-CB 4.14Å; F126-R128 HydrophobicContact CE1-CB 3.82Å; R128-M161 HydrophobicContact CB-CE 4.22Å; R128-M161 HydrophobicContact CB-SD 3.75Å; R128-V173 HydrophobicContact CG-CG1 4.42Å; R128-I174 PolarHBondContact N-O 3.23Å; R128-V175 HydrophobicContact CG-CG2 4.16Å; R128-V175 CarbonylContact O-C 3.59Å; R128-V175 WeakPolarHBondContact O-CA 3.18Å; R128-N176 PolarHBondContact O-N 3.25Å
129P93Very high93.2Very high0 Ų051.9 Ų51.90%025%0.253CS..  trans-67.4160.5163.334-38000110.4T131 I134 L135 M161P129-T131 VanDerWaalsContact C-N 3.33Å; P129-T131 WeakPolarHBondContact CB-O 3.44Å; P129-T131 WeakPolarHBondContact CG-O 3.33Å; P129-T131 PolarHBondContact O-N 2.8Å; P129-I134 HydrophobicContact CB-CB 4.32Å; P129-I134 HydrophobicContact CB-CG2 4.22Å; P129-L135 HydrophobicContact CG-CB 4.02Å; P129-L135 HydrophobicContact CG-CD1 4.11Å; P129-L135 HydrophobicContact CG-CD2 4.34Å; P129-L135 HydrophobicContact CG-CG 4.41Å; P129-M161 HydrophobicContact CG-CE 4.24Å; P129-M161 HydrophobicContact CG-SD 4.14Å
130R91.8Very high93.3Very high155 Ų15548 Ų4859%0.58523%0.225SC*.SBendtrans-62.2-39.1173.1174.9176.7-69.6-93.9-1.9113.1I134 V175 D177R130-I134 HydrophobicContact CB-CD1 4.24Å; R130-V175 HydrophobicContact CB-CG1 3.84Å; R130-D177 WeakPolarHBondContact CB-OD1 3.33Å; R130-D177 IonicContact CZ-OD2 3.89Å; R130-D177 VanDerWaalsContact NE-CG 3.27Å; R130-D177 IonicContact NE-OD1 2.63Å; R130-D177 PolarHBondContact NE-OD1 2.64Å; R130-D177 VanDerWaalsContact NE-OD1 3.1Å; R130-D177 IonicContact NE-OD2 3.1Å; R130-D177 PolarHBondContact NE-OD2 3.16Å; R130-D177 IonicContact NH2-OD2 3.1Å; R130-D177 PolarHBondContact NH2-OD2 3.02Å
131T92.4Very high93.1Very high63 Ų6350.2 Ų50.239%0.38724%0.244SC..SBendtrans-134.4155.3178.170.40000111.1P129 A133 I134P129-T131 VanDerWaalsContact C-N 3.33Å; P129-T131 WeakPolarHBondContact CB-O 3.44Å; P129-T131 WeakPolarHBondContact CG-O 3.33Å; P129-T131 PolarHBondContact O-N 2.8Å; T131-A133 VanDerWaalsContact C-N 3.27Å; T131-A133 PolarHBondContact O-N 3.48Å; T131-I134 PolarHBondContact O-N 3.23Å; T131-I134 WeakPolarHBondContact OG1-CG1 3.39Å; T131-I134 PolarHBondContact OG1-N 2.95Å
132F92.7Very high92.5Very high60 Ų6049.7 Ų49.726%0.26324%0.235SC..Hα-helixtrans-62.9-34.6173.5-170.7-98.3000112.1I134 L135 E136 L154 A157 H158F132-I134 VanDerWaalsContact C-N 3.29Å; F132-I134 PolarHBondContact O-N 3.27Å; F132-L135 HydrophobicContact CD2-CD2 4.32Å; F132-L135 HydrophobicContact CE2-CD2 4.3Å; F132-L135 WeakPolarHBondContact O-CA 3.14Å; F132-L135 WeakPolarHBondContact O-CB 3.44Å; F132-L135 PolarHBondContact O-N 3.24Å; F132-E136 PolarHBondContact O-N 2.74Å; F132-L154 HydrophobicContact CE1-CD2 3.97Å; F132-L154 HydrophobicContact CZ-CB 4.2Å; F132-L154 HydrophobicContact CZ-CD2 3.77Å; F132-L154 WeakPolarHBondContact CZ-O 3.42Å; F132-A157 HydrophobicContact CE2-CB 4.14Å; F132-H158 HydrophobicContact CE2-CB 3.84Å; F132-H158 HydrophobicContact CZ-CB 4.15Å
133A93.6Very high91.4Very high66 Ų6654.8 Ų54.855%0.54527%0.271SS..Hα-helixtrans-59.3-35.7177.400000113.4T131 L135 E136 K137T131-A133 VanDerWaalsContact C-N 3.27Å; T131-A133 PolarHBondContact O-N 3.48Å; A133-L135 VanDerWaalsContact C-N 3.3Å; A133-L135 PolarHBondContact O-N 3.09Å; A133-E136 PolarHBondContact O-N 2.71Å; A133-K137 PolarHBondContact O-N 2.93Å; A133-K137 VanDerWaalsContact O-N 3.09Å
134I92Very high90.6Very high59 Ų5959.5 Ų59.530%0.30330%0.3SS..Hα-helixtrans-64.2-39.9174.2-69166.2000110.5P129 R130 T131 F132 R138P129-I134 HydrophobicContact CB-CB 4.32Å; P129-I134 HydrophobicContact CB-CG2 4.22Å; R130-I134 HydrophobicContact CB-CD1 4.24Å; T131-I134 PolarHBondContact O-N 3.23Å; T131-I134 WeakPolarHBondContact OG1-CG1 3.39Å; T131-I134 PolarHBondContact OG1-N 2.95Å; F132-I134 VanDerWaalsContact C-N 3.29Å; F132-I134 PolarHBondContact O-N 3.27Å; I134-R138 WeakPolarHBondContact O-CG 3.45Å; I134-R138 PolarHBondContact O-N 2.86Å
135L91.3Very high89.9Confident0 Ų061 Ų610%031%0.307CS..Hα-helixtrans-63.6-48178-160.158.1000111.2P17 S18 G19 C20 P129 F132 A133 K137 R138 L139 A157P17-L135 HydrophobicContact CB-CD2 3.9Å; P17-L135 HydrophobicContact CG-CD1 4.48Å; P17-L135 HydrophobicContact CG-CD2 3.81Å; S18-L135 WeakPolarHBondContact O-CD1 3.27Å; G19-L135 VanDerWaalsContact C-CD1 3.41Å; C20-L135 HydrophobicContact CB-CD1 4.49Å; P129-L135 HydrophobicContact CG-CB 4.02Å; P129-L135 HydrophobicContact CG-CD1 4.11Å; P129-L135 HydrophobicContact CG-CD2 4.34Å; P129-L135 HydrophobicContact CG-CG 4.41Å; F132-L135 HydrophobicContact CD2-CD2 4.32Å; F132-L135 HydrophobicContact CE2-CD2 4.3Å; F132-L135 WeakPolarHBondContact O-CA 3.14Å; F132-L135 WeakPolarHBondContact O-CB 3.44Å; F132-L135 PolarHBondContact O-N 3.24Å; A133-L135 VanDerWaalsContact C-N 3.3Å; A133-L135 PolarHBondContact O-N 3.09Å; L135-K137 VanDerWaalsContact C-N 3.34Å; L135-K137 PolarHBondContact O-N 3.31Å; L135-R138 WeakPolarHBondContact O-CB 3.34Å; L135-R138 PolarHBondContact O-N 3.11Å; L135-R138 VanDerWaalsContact O-N 3.08Å; L135-L139 HydrophobicContact CG-CD1 4.32Å; L135-L139 WeakPolarHBondContact O-CG 3.4Å; L135-L139 PolarHBondContact O-N 3.16Å; L135-A157 HydrophobicContact CD2-CB 3.58Å
136E93Very high89.4Confident64 Ų6464 Ų6430%0.29933%0.328SS..Hα-helixtrans-58.4-46.9179.7177.6172.3-171.200111.8F132 A133 R138 L139 R140 L154F132-E136 PolarHBondContact O-N 2.74Å; A133-E136 PolarHBondContact O-N 2.71Å; E136-R138 VanDerWaalsContact C-N 3.27Å; E136-R138 PolarHBondContact O-N 3.2Å; E136-L139 PolarHBondContact O-N 3.33Å; E136-L139 VanDerWaalsContact O-N 3.16Å; E136-R140 HydrophobicContact CG-CG 4.29Å; E136-R140 WeakPolarHBondContact O-CB 3.5Å; E136-R140 WeakPolarHBondContact O-CG 3.49Å; E136-R140 PolarHBondContact O-N 2.97Å; E136-R140 IonicContact OE1-CZ 2.76Å; E136-R140 IonicContact OE1-NE 3.34Å; E136-R140 PolarHBondContact OE1-NE 3.46Å; E136-R140 IonicContact OE1-NH2 3.6Å; E136-R140 PolarHBondContact OE1-NH2 2.91Å; E136-L154 HydrophobicContact CB-CD2 3.64Å; E136-L154 HydrophobicContact CG-CD1 4.06Å; E136-L154 HydrophobicContact CG-CD2 3.8Å
137K92.6Very high89.2Confident166 Ų16668.1 Ų68.172%0.72235%0.347SS*.Hα-helixtrans-56.2-42175.4-173.9176.4179.4177.70112.2A133 L135 S141A133-K137 PolarHBondContact O-N 2.93Å; A133-K137 VanDerWaalsContact O-N 3.09Å; L135-K137 VanDerWaalsContact C-N 3.34Å; L135-K137 PolarHBondContact O-N 3.31Å; K137-S141 WeakPolarHBondContact O-CB 3.37Å; K137-S141 PolarHBondContact O-N 3.49Å; K137-S141 PolarHBondContact O-OG 3.18Å
138R89.7Confident88.9Confident80 Ų8073.6 Ų73.630%0.30238%0.376SS..Hα-helixtrans-70.5-33.5178.7-70.8175.5-177.4175.83.2113.2G19 C20 I134 L135 E136 S141G19-R138 WeakPolarHBondContact O-CD 3.3Å; G19-R138 PolarHBondContact O-NH1 3.19Å; C20-R138 PolarHBondContact O-NH1 3.29Å; I134-R138 WeakPolarHBondContact O-CG 3.45Å; I134-R138 PolarHBondContact O-N 2.86Å; L135-R138 WeakPolarHBondContact O-CB 3.34Å; L135-R138 PolarHBondContact O-N 3.11Å; L135-R138 VanDerWaalsContact O-N 3.08Å; E136-R138 VanDerWaalsContact C-N 3.27Å; E136-R138 PolarHBondContact O-N 3.2Å; R138-S141 PolarHBondContact O-OG 3.08Å
139L88.3Confident88.6Confident0 Ų077.5 Ų77.50%039%0.391CS..Hα-helixtrans-71.2-46176-69.1177.6000110.7L135 E136 S141 R142 R153 L154L135-L139 HydrophobicContact CG-CD1 4.32Å; L135-L139 WeakPolarHBondContact O-CG 3.4Å; L135-L139 PolarHBondContact O-N 3.16Å; E136-L139 PolarHBondContact O-N 3.33Å; E136-L139 VanDerWaalsContact O-N 3.16Å; L139-S141 VanDerWaalsContact C-N 3.34Å; L139-S141 PolarHBondContact O-N 3.42Å; L139-R142 PolarHBondContact O-N 3.09Å; L139-R153 HydrophobicContact CD1-CB 4.31Å; L139-L154 HydrophobicContact CD1-CD2 3.7Å; L139-L154 HydrophobicContact CD1-CG 4.11Å
140R90.5Very high88.4Confident88 Ų8878 Ų7833%0.33239%0.393SS..Hα-helixtrans-66.9-30.1178-69.9-178.5176-69.4-1.9113.6E136 R142 E147 I150E136-R140 HydrophobicContact CG-CG 4.29Å; E136-R140 WeakPolarHBondContact O-CB 3.5Å; E136-R140 WeakPolarHBondContact O-CG 3.49Å; E136-R140 PolarHBondContact O-N 2.97Å; E136-R140 IonicContact OE1-CZ 2.76Å; E136-R140 IonicContact OE1-NE 3.34Å; E136-R140 PolarHBondContact OE1-NE 3.46Å; E136-R140 IonicContact OE1-NH2 3.6Å; E136-R140 PolarHBondContact OE1-NH2 2.91Å; R140-R142 PolarHBondContact O-N 3.49Å; R140-E147 IonicContact CZ-OE1 3.77Å; R140-E147 VanDerWaalsContact CZ-OE1 3.29Å; R140-E147 IonicContact CZ-OE2 2.67Å; R140-E147 IonicContact NH1-OE1 2.76Å; R140-E147 PolarHBondContact NH1-OE1 3.33Å; R140-E147 IonicContact NH1-OE2 2.83Å; R140-E147 PolarHBondContact NH1-OE2 2.96Å; R140-E147 IonicContact NH2-OE1 3.95Å; R140-E147 PolarHBondContact NH2-OE1 2.97Å; R140-I150 HydrophobicContact CG-CG2 3.85Å
141S88.5Confident88.4Confident83 Ų8374.5 Ų74.558%0.5839%0.386SS*.THydrogen-bonded Turntrans-69.6-10.2176.868.20000114K137 R138 L139 S143K137-S141 WeakPolarHBondContact O-CB 3.37Å; K137-S141 PolarHBondContact O-N 3.49Å; K137-S141 PolarHBondContact O-OG 3.18Å; R138-S141 PolarHBondContact O-OG 3.08Å; L139-S141 VanDerWaalsContact C-N 3.34Å; L139-S141 PolarHBondContact O-N 3.42Å; S141-S143 VanDerWaalsContact C-N 3.32Å; S141-S143 PolarHBondContact O-N 2.94Å; S141-S143 VanDerWaalsContact O-N 3.17Å; S141-S143 PolarHBondContact O-OG 3.35Å
142R78.9Confident88.3Confident83 Ų8376.9 Ų76.931%0.31339%0.393SS..  trans-83.980.9170.8-65-178.5-179.3-162.5-4108.1L139 R140 T144L139-R142 PolarHBondContact O-N 3.09Å; R140-R142 PolarHBondContact O-N 3.49Å; R142-T144 PolarHBondContact O-N 3.28Å
143S70.1Confident88.1Confident114 Ų11475.4 Ų75.480%0.79739%0.385SS*.THydrogen-bonded Turntrans-64.417.2-171.2-40.50000116.4S141S141-S143 VanDerWaalsContact C-N 3.32Å; S141-S143 PolarHBondContact O-N 2.94Å; S141-S143 VanDerWaalsContact O-N 3.17Å; S141-S143 PolarHBondContact O-OG 3.35Å
144T79.1Confident88.1Confident99 Ų9972.9 Ų72.961%0.60736%0.363SS*.THydrogen-bonded Turntrans-110.6-4.6-175.255.20000113.2R142R142-T144 PolarHBondContact O-N 3.28Å
145E81.6Confident88.1Confident32 Ų3272.8 Ų72.815%0.1537%0.371CS..SBendtrans-106.1144.2-178.9-64.9178.7-138.800110.4R49 R149 I150 R153R49-E145 IonicContact CZ-OE1 2.87Å; R49-E145 IonicContact NE-OE1 3.05Å; R49-E145 PolarHBondContact NE-OE1 3.2Å; R49-E145 IonicContact NH2-OE1 3.61Å; R49-E145 PolarHBondContact NH2-OE1 3.18Å; R49-E145 IonicContact NH2-OE2 2.84Å; E145-R149 HydrophobicContact CB-CB 4.34Å; E145-I150 HydrophobicContact CB-CG1 4.15Å; E145-R153 IonicContact OE1-CZ 3.75Å; E145-R153 IonicContact OE1-NH1 3.99Å; E145-R153 PolarHBondContact OE1-NH1 3.42Å; E145-R153 WeakPolarHBondContact OE2-CD 3.15Å; E145-R153 IonicContact OE2-CZ 2.74Å; E145-R153 IonicContact OE2-NE 3.98Å; E145-R153 IonicContact OE2-NH1 2.71Å; E145-R153 PolarHBondContact OE2-NH1 3.24Å
146S88.7Confident88.1Confident62 Ų6274.5 Ų74.543%0.43438%0.382SS..  trans-67.9156.5172.9610000111.1D148 R149 I150S146-D148 VanDerWaalsContact C-N 3.26Å; S146-D148 PolarHBondContact O-N 3.05Å; S146-R149 PolarHBondContact O-N 2.93Å; S146-I150 WeakPolarHBondContact O-CG1 3.15Å; S146-I150 PolarHBondContact O-N 3.07Å
147E92.8Very high88Confident87 Ų8771.5 Ų71.541%0.40737%0.367SS..Hα-helixtrans-55.8-41.2178.3-174.460.6-163.600111.9R140 R149 I150 L151R140-E147 IonicContact CZ-OE1 3.77Å; R140-E147 VanDerWaalsContact CZ-OE1 3.29Å; R140-E147 IonicContact CZ-OE2 2.67Å; R140-E147 IonicContact NH1-OE1 2.76Å; R140-E147 PolarHBondContact NH1-OE1 3.33Å; R140-E147 IonicContact NH1-OE2 2.83Å; R140-E147 PolarHBondContact NH1-OE2 2.96Å; R140-E147 IonicContact NH2-OE1 3.95Å; R140-E147 PolarHBondContact NH2-OE1 2.97Å; E147-R149 VanDerWaalsContact C-N 3.31Å; E147-R149 PolarHBondContact O-N 3.46Å; E147-I150 WeakPolarHBondContact O-CB 3.41Å; E147-I150 PolarHBondContact O-N 3.07Å; E147-I150 VanDerWaalsContact O-N 3.09Å; E147-L151 HydrophobicContact CG-CD1 4.2Å; E147-L151 HydrophobicContact CG-CG 4.35Å; E147-L151 WeakPolarHBondContact O-CG 3.38Å; E147-L151 PolarHBondContact O-N 2.97Å
148D91.4Very high88Confident115 Ų11567.9 Ų67.962%0.61535%0.353SS*.Hα-helixtrans-58.2-41.2176.6-64.4-28.3000112.7S146 L151 Q152S146-D148 VanDerWaalsContact C-N 3.26Å; S146-D148 PolarHBondContact O-N 3.05Å; D148-L151 PolarHBondContact O-N 2.8Å; D148-Q152 VanDerWaalsContact O-CG 3.27Å; D148-Q152 WeakPolarHBondContact O-CG 3.3Å; D148-Q152 PolarHBondContact O-N 3.35Å
149R87.8Confident88.1Confident151 Ų15170.2 Ų70.257%0.5737%0.367SS*.Hα-helixtrans-69.4-36.7176.7-74-175.1177.3-172.10.6111.7E145 S146 E147 R153E145-R149 HydrophobicContact CB-CB 4.34Å; S146-R149 PolarHBondContact O-N 2.93Å; E147-R149 VanDerWaalsContact C-N 3.31Å; E147-R149 PolarHBondContact O-N 3.46Å; R149-R153 VanDerWaalsContact O-CG 3.3Å; R149-R153 WeakPolarHBondContact O-CG 3.48Å; R149-R153 PolarHBondContact O-N 2.83Å
150I89.8Confident88.3Confident10 Ų1071 Ų715%0.05137%0.371CS..Hα-helixtrans-62.6-48174.5-67.7170.1000109.9R140 E145 S146 E147 Q152 R153 L154R140-I150 HydrophobicContact CG-CG2 3.85Å; E145-I150 HydrophobicContact CB-CG1 4.15Å; S146-I150 WeakPolarHBondContact O-CG1 3.15Å; S146-I150 PolarHBondContact O-N 3.07Å; E147-I150 WeakPolarHBondContact O-CB 3.41Å; E147-I150 PolarHBondContact O-N 3.07Å; E147-I150 VanDerWaalsContact O-N 3.09Å; I150-Q152 PolarHBondContact O-N 3.17Å; I150-R153 PolarHBondContact O-N 2.95Å; I150-L154 HydrophobicContact CG2-CD1 3.89Å; I150-L154 HydrophobicContact CG2-CG 4.43Å; I150-L154 WeakPolarHBondContact O-CG 3.35Å; I150-L154 PolarHBondContact O-N 3.07Å
151L92Very high88.4Confident83 Ų8367.9 Ų67.944%0.43536%0.36SS..Hα-helixtrans-62.4-41.8178.7-68.8176000112.3E147 D148 R153 L154 A155E147-L151 HydrophobicContact CG-CD1 4.2Å; E147-L151 HydrophobicContact CG-CG 4.35Å; E147-L151 WeakPolarHBondContact O-CG 3.38Å; E147-L151 PolarHBondContact O-N 2.97Å; D148-L151 PolarHBondContact O-N 2.8Å; L151-R153 VanDerWaalsContact C-N 3.32Å; L151-R153 PolarHBondContact O-N 2.95Å; L151-L154 HydrophobicContact CD2-CD1 4.31Å; L151-L154 PolarHBondContact O-N 3.02Å; L151-A155 PolarHBondContact O-N 2.84Å
152Q89.9Confident88.5Confident112 Ų11269.5 Ų69.552%0.52336%0.359SS..Hα-helixtrans-58.1-44.9173.3-75.2171.3-0.700111.6D148 I150 L154 A155 V156D148-Q152 VanDerWaalsContact O-CG 3.27Å; D148-Q152 WeakPolarHBondContact O-CG 3.3Å; D148-Q152 PolarHBondContact O-N 3.35Å; I150-Q152 PolarHBondContact O-N 3.17Å; Q152-L154 PolarHBondContact O-N 2.96Å; Q152-A155 PolarHBondContact O-N 2.97Å; Q152-V156 WeakPolarHBondContact O-CG2 3.14Å; Q152-V156 PolarHBondContact O-N 3.05Å; Q152-V156 VanDerWaalsContact O-N 3.11Å
153R89Confident89.1Confident29 Ų2967.9 Ų67.911%0.10935%0.353CS..Hα-helixtrans-66.6-36.2177.5-71.1174.670-164.25.4112.7S18 R49 L139 E145 R149 I150 L151 A157S18-R153 PolarHBondContact OG-NH2 3.43Å; R49-R153 VanDerWaalsContact NH2-CZ 3.29Å; L139-R153 HydrophobicContact CD1-CB 4.31Å; E145-R153 IonicContact OE1-CZ 3.75Å; E145-R153 IonicContact OE1-NH1 3.99Å; E145-R153 PolarHBondContact OE1-NH1 3.42Å; E145-R153 WeakPolarHBondContact OE2-CD 3.15Å; E145-R153 IonicContact OE2-CZ 2.74Å; E145-R153 IonicContact OE2-NE 3.98Å; E145-R153 IonicContact OE2-NH1 2.71Å; E145-R153 PolarHBondContact OE2-NH1 3.24Å; R149-R153 VanDerWaalsContact O-CG 3.3Å; R149-R153 WeakPolarHBondContact O-CG 3.48Å; R149-R153 PolarHBondContact O-N 2.83Å; I150-R153 PolarHBondContact O-N 2.95Å; L151-R153 VanDerWaalsContact C-N 3.32Å; L151-R153 PolarHBondContact O-N 2.95Å; R153-A157 WeakPolarHBondContact O-CB 3.07Å; R153-A157 PolarHBondContact O-N 3.23Å
154L92.3Very high90Very high13 Ų1362.4 Ų62.47%0.06832%0.315CS..Hα-helixtrans-65.4-44.6175.8-74.3167.6000111.7F132 E136 L139 I150 L151 Q152 V156 A157 H158F132-L154 HydrophobicContact CE1-CD2 3.97Å; F132-L154 HydrophobicContact CZ-CB 4.2Å; F132-L154 HydrophobicContact CZ-CD2 3.77Å; F132-L154 WeakPolarHBondContact CZ-O 3.42Å; E136-L154 HydrophobicContact CB-CD2 3.64Å; E136-L154 HydrophobicContact CG-CD1 4.06Å; E136-L154 HydrophobicContact CG-CD2 3.8Å; L139-L154 HydrophobicContact CD1-CD2 3.7Å; L139-L154 HydrophobicContact CD1-CG 4.11Å; I150-L154 HydrophobicContact CG2-CD1 3.89Å; I150-L154 HydrophobicContact CG2-CG 4.43Å; I150-L154 WeakPolarHBondContact O-CG 3.35Å; I150-L154 PolarHBondContact O-N 3.07Å; L151-L154 HydrophobicContact CD2-CD1 4.31Å; L151-L154 PolarHBondContact O-N 3.02Å; Q152-L154 PolarHBondContact O-N 2.96Å; L154-V156 PolarHBondContact O-N 3.19Å; L154-A157 PolarHBondContact O-N 3.49Å; L154-H158 PolarHBondContact O-N 2.87Å
155A92.3Very high90.4Very high58 Ų5862.2 Ų62.248%0.47931%0.309SS..Hα-helixtrans-60.4-46.8177.600000111.5L151 Q152 H158 Q159L151-A155 PolarHBondContact O-N 2.84Å; Q152-A155 PolarHBondContact O-N 2.97Å; A155-H158 WeakPolarHBondContact O-CB 3.44Å; A155-H158 PolarHBondContact O-N 2.97Å; A155-Q159 PolarHBondContact O-N 2.76Å
156V91.1Very high90.7Very high36 Ų3662.8 Ų62.822%0.21832%0.317CS..Hα-helixtrans-60.6-50174.7169.10000110.8F81 Q152 L154 H158 Q159 E160F81-V156 HydrophobicContact CE1-CG1 4.34Å; F81-V156 HydrophobicContact CE2-CG1 3.88Å; F81-V156 HydrophobicContact CZ-CG1 3.36Å; Q152-V156 WeakPolarHBondContact O-CG2 3.14Å; Q152-V156 PolarHBondContact O-N 3.05Å; Q152-V156 VanDerWaalsContact O-N 3.11Å; L154-V156 PolarHBondContact O-N 3.19Å; V156-H158 PolarHBondContact O-N 2.9Å; V156-Q159 WeakPolarHBondContact O-CB 3.43Å; V156-Q159 PolarHBondContact O-N 2.67Å; V156-E160 HydrophobicContact CG1-CG 4.13Å; V156-E160 WeakPolarHBondContact O-CG 3.37Å; V156-E160 PolarHBondContact O-N 3.34Å
157A91.9Very high90.5Very high0 Ų069 Ų690%034%0.339CS..Hα-helixtrans-58.7-32.9179.900000113.2P17 F132 L135 R153 L154 M161P17-A157 HydrophobicContact CB-CB 3.94Å; F132-A157 HydrophobicContact CE2-CB 4.14Å; L135-A157 HydrophobicContact CD2-CB 3.58Å; R153-A157 WeakPolarHBondContact O-CB 3.07Å; R153-A157 PolarHBondContact O-N 3.23Å; L154-A157 PolarHBondContact O-N 3.49Å; A157-M161 WeakPolarHBondContact O-CB 3.28Å; A157-M161 WeakPolarHBondContact O-CG 3.49Å; A157-M161 PolarHBondContact O-N 3.28Å
158H91.9Very high90.1Very high90 Ų9068.7 Ų68.742%0.41736%0.36SS..Hα-helixtrans-65.4-44.8175.6-174.5-84.8000111.3F132 L154 A155 V156 M161 Q162F132-H158 HydrophobicContact CE2-CB 3.84Å; F132-H158 HydrophobicContact CZ-CB 4.15Å; L154-H158 PolarHBondContact O-N 2.87Å; A155-H158 WeakPolarHBondContact O-CB 3.44Å; A155-H158 PolarHBondContact O-N 2.97Å; V156-H158 PolarHBondContact O-N 2.9Å; H158-M161 PolarHBondContact O-N 2.82Å; H158-Q162 PolarHBondContact CE1-NE2 2.9Å; H158-Q162 VanDerWaalsContact CE1-NE2 3.35Å; H158-Q162 WeakPolarHBondContact O-CG 3.37Å; H158-Q162 PolarHBondContact O-N 3.27Å
159Q91.6Very high90.1Very high130 Ų13066.4 Ų66.461%0.60734%0.344SS*.Hα-helixtrans-64.3-44.2175.3-65.1175.9-12.100111.4A155 V156 M161 Q162 Y163A155-Q159 PolarHBondContact O-N 2.76Å; V156-Q159 WeakPolarHBondContact O-CB 3.43Å; V156-Q159 PolarHBondContact O-N 2.67Å; Q159-M161 VanDerWaalsContact C-N 3.31Å; Q159-M161 PolarHBondContact O-N 2.69Å; Q159-Q162 PolarHBondContact O-N 3.33Å; Q159-Y163 PolarHBondContact O-N 2.82Å
160E92.8Very high90.5Very high17 Ų1760.5 Ų60.58%0.07932%0.323CS..Hα-helixtrans-61.5-40.2177.6-65.3-178.4123.300111.6P17 I109 F126 V156 Y163 G164P17-E160 WeakPolarHBondContact CA-OE2 3.43Å; P17-E160 HydrophobicContact CB-CB 4.04Å; P17-E160 WeakPolarHBondContact CB-OE2 3.18Å; I109-E160 HydrophobicContact CD1-CB 3.8Å; I109-E160 HydrophobicContact CD1-CG 3.87Å; F126-E160 VanDerWaalsContact CZ-O 3.27Å; F126-E160 WeakPolarHBondContact CZ-O 3.37Å; V156-E160 HydrophobicContact CG1-CG 4.13Å; V156-E160 WeakPolarHBondContact O-CG 3.37Å; V156-E160 PolarHBondContact O-N 3.34Å; E160-Y163 PolarHBondContact O-N 2.9Å; E160-G164 PolarHBondContact O-N 3.02Å
161M92.5Very high90.7Very high22 Ų2262.6 Ų62.611%0.10833%0.334CS..Hα-helixtrans-61.9-41.7176-79.5-69.8-7100112.6P17 R128 P129 A157 H158 Q159 I165P17-M161 HydrophobicContact CG-CG 3.96Å; P17-M161 HydrophobicContact CG-SD 3.76Å; R128-M161 HydrophobicContact CB-CE 4.22Å; R128-M161 HydrophobicContact CB-SD 3.75Å; P129-M161 HydrophobicContact CG-CE 4.24Å; P129-M161 HydrophobicContact CG-SD 4.14Å; A157-M161 WeakPolarHBondContact O-CB 3.28Å; A157-M161 WeakPolarHBondContact O-CG 3.49Å; A157-M161 PolarHBondContact O-N 3.28Å; H158-M161 PolarHBondContact O-N 2.82Å; Q159-M161 VanDerWaalsContact C-N 3.31Å; Q159-M161 PolarHBondContact O-N 2.69Å; M161-I165 WeakPolarHBondContact O-CG1 3.42Å
162Q91.3Very high91Very high117 Ų11759.5 Ų59.555%0.54732%0.32SS..Hα-helixtrans-68-43.9177.8-71.4179.7-34.300111.7H158 Q159 I165H158-Q162 PolarHBondContact CE1-NE2 2.9Å; H158-Q162 VanDerWaalsContact CE1-NE2 3.35Å; H158-Q162 WeakPolarHBondContact O-CG 3.37Å; H158-Q162 PolarHBondContact O-N 3.27Å; Q159-Q162 PolarHBondContact O-N 3.33Å; Q162-I165 VanDerWaalsContact O-CG1 3.3Å; Q162-I165 WeakPolarHBondContact O-CG1 3.33Å
163Y90.9Very high91.3Very high48 Ų4857.3 Ų57.319%0.18831%0.314CS..Hα-helixtrans-64.1-44.6177.2-177.8-83000111.7I109 E113 Q159 E160 I165 S166 K169 F170I109-Y163 HydrophobicContact CB-CD1 4.17Å; I109-Y163 HydrophobicContact CB-CE1 4.23Å; I109-Y163 HydrophobicContact CD1-CD1 3.45Å; I109-Y163 VanDerWaalsContact CD1-CD1 3.45Å; I109-Y163 HydrophobicContact CD1-CE1 4.32Å; I109-Y163 HydrophobicContact CD1-CG 3.74Å; I109-Y163 HydrophobicContact CG1-CD1 3.63Å; I109-Y163 HydrophobicContact CG1-CE1 4.03Å; I109-Y163 HydrophobicContact CG1-CG 4.34Å; I109-Y163 HydrophobicContact CG2-CD1 3.47Å; I109-Y163 VanDerWaalsContact CG2-CD1 3.47Å; I109-Y163 HydrophobicContact CG2-CD2 4.06Å; I109-Y163 HydrophobicContact CG2-CE1 3.28Å; I109-Y163 HydrophobicContact CG2-CE2 3.89Å; I109-Y163 HydrophobicContact CG2-CG 3.87Å; E113-Y163 WeakPolarHBondContact CG-OH 3.3Å; E113-Y163 PolarHBondContact OE1-OH 3.45Å; Q159-Y163 PolarHBondContact O-N 2.82Å; E160-Y163 PolarHBondContact O-N 2.9Å; Y163-I165 PolarHBondContact O-N 3.16Å; Y163-S166 WeakPolarHBondContact O-CB 3.23Å; Y163-S166 PolarHBondContact O-N 3.26Å; Y163-S166 PolarHBondContact O-OG 3.43Å; Y163-K169 HydrophobicContact CE1-CB 4.1Å; Y163-K169 HydrophobicContact CE1-CD 4.41Å; Y163-K169 HydrophobicContact CE1-CG 4.02Å; Y163-K169 HydrophobicContact CE2-CD 4.47Å; Y163-K169 WeakPolarHBondContact OH-CD 3.47Å; Y163-K169 WeakPolarHBondContact OH-CE 3.47Å; Y163-K169 PolarHBondContact OH-NZ 3.37Å; Y163-F170 HydrophobicContact CD1-CE2 4.06Å; Y163-F170 HydrophobicContact CD1-CZ 4.45Å; Y163-F170 AromaticContact CE1-CE2 3.88Å; Y163-F170 HydrophobicContact CE1-CE2 3.88Å; Y163-F170 HydrophobicContact CE1-CZ 4.15Å
164G89.1Confident91.7Very high0 Ų056.1 Ų56.10%031%0.31CS..Hα-helixtrans-64.7-20.2-175.700000115.6E160 V173E160-G164 PolarHBondContact O-N 3.02Å; G164-V173 WeakPolarHBondContact O-CG2 3.39Å
165I87.4Confident91.8Very high94 Ų9457.5 Ų57.548%0.48232%0.319SS..THydrogen-bonded Turntrans-98-1.7175.165.3176.2000113.1M161 Q162 Y163M161-I165 WeakPolarHBondContact O-CG1 3.42Å; Q162-I165 VanDerWaalsContact O-CG1 3.3Å; Q162-I165 WeakPolarHBondContact O-CG1 3.33Å; Y163-I165 PolarHBondContact O-N 3.16Å
166S88.2Confident92Very high45 Ų4555.3 Ų55.332%0.31530%0.299SS..SBendtrans-71.2141.9173.869.60000110.8Y163 K169Y163-S166 WeakPolarHBondContact O-CB 3.23Å; Y163-S166 PolarHBondContact O-N 3.26Å; Y163-S166 PolarHBondContact O-OG 3.43Å; S166-K169 VanDerWaalsContact OG-CG 3.22Å; S166-K169 WeakPolarHBondContact OG-CG 3.43Å
167E85Confident92.1Very high191 Ų19157.3 Ų57.389%0.89331%0.308SS*.THydrogen-bonded Turntrans-65.9147.7-173.7-64.3-171.5154.500112.6K169E167-K169 VanDerWaalsContact C-N 3.26Å; E167-K169 PolarHBondContact O-N 3.02Å
168G84.6Confident92.2Very high82 Ų8261.2 Ų61.285%0.84533%0.33SS*.THydrogen-bonded Turntrans752.1171.100000116.3
169K90.2Very high92.4Very high67 Ų6758.4 Ų58.429%0.29132%0.322SS..SBendtrans-85.1-28-179.2-62.4-53.6-163.5148.70114.6E113 Q116 Y163 S166 E167E113-K169 IonicContact OE1-NZ 2.81Å; Q116-K169 PolarHBondContact NE2-O 3.03Å; Y163-K169 HydrophobicContact CE1-CB 4.1Å; Y163-K169 HydrophobicContact CE1-CD 4.41Å; Y163-K169 HydrophobicContact CE1-CG 4.02Å; Y163-K169 HydrophobicContact CE2-CD 4.47Å; Y163-K169 WeakPolarHBondContact OH-CD 3.47Å; Y163-K169 WeakPolarHBondContact OH-CE 3.47Å; Y163-K169 PolarHBondContact OH-NZ 3.37Å; S166-K169 VanDerWaalsContact OG-CG 3.22Å; S166-K169 WeakPolarHBondContact OG-CG 3.43Å; E167-K169 VanDerWaalsContact C-N 3.26Å; E167-K169 PolarHBondContact O-N 3.02Å
170F96.1Very high92.6Very high27 Ų2757.3 Ų57.312%0.11832%0.32CS..  trans-134.4150.5-174.3-64-84.8000110.5C15 V112 C124 F126 Y163 A172 V173C15-F170 HydrophobicContact CB-CE1 3.66Å; C15-F170 HydrophobicContact CB-CZ 4.22Å; V112-F170 HydrophobicContact CB-CE1 4.45Å; V112-F170 HydrophobicContact CG1-CE1 3.91Å; V112-F170 HydrophobicContact CG1-CZ 4.37Å; V112-F170 HydrophobicContact CG2-CE1 3.97Å; C124-F170 HydrophobicContact CB-CD1 3.93Å; F126-F170 HydrophobicContact CB-CB 4.35Å; F126-F170 HydrophobicContact CB-CD1 3.81Å; F126-F170 HydrophobicContact CB-CD2 3.83Å; F126-F170 HydrophobicContact CB-CE1 4.05Å; F126-F170 HydrophobicContact CB-CE2 4.09Å; F126-F170 HydrophobicContact CB-CG 3.72Å; F126-F170 HydrophobicContact CB-CZ 4.19Å; F126-F170 HydrophobicContact CD2-CD2 4.39Å; F126-F170 HydrophobicContact CD2-CE1 4.01Å; F126-F170 AromaticContact CD2-CE2 3.78Å; F126-F170 HydrophobicContact CD2-CE2 3.78Å; F126-F170 AromaticContact CD2-CZ 3.56Å; F126-F170 HydrophobicContact CD2-CZ 3.56Å; F126-F170 HydrophobicContact CE2-CZ 4.36Å; F126-F170 HydrophobicContact CG-CD2 4.34Å; F126-F170 HydrophobicContact CG-CE2 4.17Å; F126-F170 HydrophobicContact CG-CZ 4.27Å; Y163-F170 HydrophobicContact CD1-CE2 4.06Å; Y163-F170 HydrophobicContact CD1-CZ 4.45Å; Y163-F170 AromaticContact CE1-CE2 3.88Å; Y163-F170 HydrophobicContact CE1-CE2 3.88Å; Y163-F170 HydrophobicContact CE1-CZ 4.15Å; F170-A172 PolarHBondContact O-N 2.65Å; F170-V173 HydrophobicContact CB-CG2 4.46Å
171D95.6Very high92.8Very high54 Ų5462.5 Ų62.529%0.28934%0.342SS..SBendtrans-67-29.7172.1-71-74.4000111.9I123 C124 K193I123-D171 WeakPolarHBondContact CA-OD2 3.3Å; I123-D171 HydrophobicContact CG2-CB 4.28Å; C124-D171 PolarHBondContact N-OD2 2.63Å; C124-D171 WeakPolarHBondContact O-CB 3.28Å; C124-D171 PolarHBondContact O-N 3.39Å; D171-K193 VanDerWaalsContact OD1-CE 3.29Å; D171-K193 WeakPolarHBondContact OD1-CE 3.26Å; D171-K193 IonicContact OD1-NZ 2.7Å; D171-K193 PolarHBondContact OD1-NZ 3.19Å
172A96.3Very high93.1Very high17 Ų1761.5 Ų61.514%0.1434%0.337CS..EExtended strand (participates in β ladder)trans-153.8150.3174.600000112.1I125 F126 F170 V189I125-A172 WeakPolarHBondContact CA-O 3.34Å; I125-A172 HydrophobicContact CG1-CB 4.47Å; I125-A172 HydrophobicContact CG2-CB 4.39Å; F126-A172 PolarHBondContact N-O 2.85Å; F170-A172 PolarHBondContact O-N 2.65Å; A172-V189 HydrophobicContact CB-CB 4.33Å; A172-V189 HydrophobicContact CB-CG1 3.87Å; A172-V189 HydrophobicContact CB-CG2 3.54Å
173V96.6Very high93.4Very high66 Ų6656 Ų5640%0.431%0.312SS..EExtended strand (participates in β ladder)trans-121.2113.8172.1-179.20000108.2F126 R128 G164 F170F126-V173 HydrophobicContact CB-CG2 4.32Å; F126-V173 HydrophobicContact CD1-CG1 4.19Å; F126-V173 CarbonylContact O-C 3.36Å; F126-V173 WeakPolarHBondContact O-CA 3.35Å; R128-V173 HydrophobicContact CG-CG1 4.42Å; G164-V173 WeakPolarHBondContact O-CG2 3.39Å; F170-V173 HydrophobicContact CB-CG2 4.46Å
174I97.3Very high93.7Very high5 Ų557 Ų573%0.02632%0.318CS..EExtended strand (participates in β ladder)trans-114134.2-172.2-66.7172.3000110.3I125 F126 I127 R128 M182 E185 V186I125-I174 HydrophobicContact CG2-CD1 3.72Å; I125-I174 HydrophobicContact CG2-CG1 4.26Å; F126-I174 PolarHBondContact O-N 3.37Å; I127-I174 WeakPolarHBondContact CA-O 3.12Å; I127-I174 HydrophobicContact CD1-CB 3.81Å; I127-I174 HydrophobicContact CD1-CD1 4.43Å; I127-I174 HydrophobicContact CD1-CG2 4.04Å; R128-I174 PolarHBondContact N-O 3.23Å; I174-M182 HydrophobicContact CG2-CB 4.33Å; I174-M182 HydrophobicContact CG2-CG 3.93Å; I174-E185 HydrophobicContact CD1-CB 3.79Å; I174-E185 HydrophobicContact CG1-CB 4.22Å; I174-E185 HydrophobicContact CG2-CB 4.29Å; I174-E185 WeakPolarHBondContact CG2-OE2 3.4Å; I174-V186 HydrophobicContact CD1-CB 4.31Å; I174-V186 HydrophobicContact CD1-CG2 3.51Å
175V96.2Very high94.1Very high41 Ų4160 Ų6025%0.24833%0.332CS..EExtended strand (participates in β ladder)trans-92.1120.2177.5-1780000110.2R128 R130 D177R128-V175 HydrophobicContact CG-CG2 4.16Å; R128-V175 CarbonylContact O-C 3.59Å; R128-V175 WeakPolarHBondContact O-CA 3.18Å; R130-V175 HydrophobicContact CB-CG1 3.84Å; V175-D177 WeakPolarHBondContact CG1-OD2 3.41Å; V175-D177 PolarHBondContact O-N 3.48Å
176N96.2Very high94.6Very high13 Ų1355.5 Ų55.57%0.0731%0.309CS..  trans-8783.6176.1-177.218.5000112.3C20 I127 R128 M182C20-N176 PolarHBondContact O-ND2 3.05Å; I127-N176 HydrophobicContact CG2-CB 3.9Å; R128-N176 PolarHBondContact O-N 3.25Å; N176-M182 HydrophobicContact CB-CG 4.47Å; N176-M182 HydrophobicContact CB-SD 3.74Å; N176-M182 VanDerWaalsContact CG-SD 3.56Å
177D92Very high95Very high77 Ų7753.4 Ų53.441%0.41229%0.294SS..SBendtrans-97.3-31.2166.1-68.7-47.8000113.2R130 V175R130-D177 WeakPolarHBondContact CB-OD1 3.33Å; R130-D177 IonicContact CZ-OD2 3.89Å; R130-D177 VanDerWaalsContact NE-CG 3.27Å; R130-D177 IonicContact NE-OD1 2.63Å; R130-D177 PolarHBondContact NE-OD1 2.64Å; R130-D177 VanDerWaalsContact NE-OD1 3.1Å; R130-D177 IonicContact NE-OD2 3.1Å; R130-D177 PolarHBondContact NE-OD2 3.16Å; R130-D177 IonicContact NH2-OD2 3.1Å; R130-D177 PolarHBondContact NH2-OD2 3.02Å; V175-D177 WeakPolarHBondContact CG1-OD2 3.41Å; V175-D177 PolarHBondContact O-N 3.48Å
178N95Very high95.5Very high83 Ų8348 Ų4844%0.44427%0.271SS..SBendtrans-139.9130.2178.8173.5-77.4000108.6D180 K181 M182N178-D180 PolarHBondContact O-N 2.92Å; N178-D180 PolarHBondContact OD1-N 3.45Å; N178-K181 HydrophobicContact CB-CB 4.08Å; N178-K181 PolarHBondContact O-N 3.08Å; N178-K181 PolarHBondContact OD1-N 3.48Å; N178-M182 WeakPolarHBondContact O-CB 3.41Å; N178-M182 PolarHBondContact O-N 3.02Å
179A95.5Very high96Very high31 Ų3145 Ų4526%0.25624%0.237SC..Hα-helixtrans-66.8-40.4-171.300000112.8T24 M28 M182 V183T24-A179 HydrophobicContact CG2-CB 4.45Å; M28-A179 HydrophobicContact CE-CB 4.05Å; M28-A179 HydrophobicContact SD-CB 3.68Å; A179-M182 PolarHBondContact O-N 3.13Å; A179-V183 VanDerWaalsContact O-CG2 3.3Å; A179-V183 WeakPolarHBondContact O-CG2 3.48Å; A179-V183 PolarHBondContact O-N 2.91Å
180D96.8Very high96.2Very high106 Ų10641.8 Ų41.857%0.56722%0.223SC*.Hα-helixtrans-67.1-41.5178.2-64.3-65000111.8M28 N178 V183 Q184M28-D180 VanDerWaalsContact CE-OD1 3.28Å; M28-D180 WeakPolarHBondContact CE-OD1 3.45Å; N178-D180 PolarHBondContact O-N 2.92Å; N178-D180 PolarHBondContact OD1-N 3.45Å; D180-V183 PolarHBondContact O-N 3.49Å; D180-Q184 WeakPolarHBondContact O-CB 3.2Å; D180-Q184 PolarHBondContact O-N 2.97Å
181K97.1Very high96Very high127 Ų12744.6 Ų44.655%0.55224%0.235SC*.Hα-helixtrans-62.9-46.6175-178.2174.1170.6174.40111.6N178 V183 Q184 E185N178-K181 HydrophobicContact CB-CB 4.08Å; N178-K181 PolarHBondContact O-N 3.08Å; N178-K181 PolarHBondContact OD1-N 3.48Å; K181-V183 VanDerWaalsContact C-N 3.32Å; K181-V183 PolarHBondContact O-N 3.32Å; K181-Q184 PolarHBondContact O-N 3.32Å; K181-E185 WeakPolarHBondContact CE-OE1 3.44Å; K181-E185 IonicContact NZ-OE1 2.9Å; K181-E185 WeakPolarHBondContact O-CG 3.5Å; K181-E185 PolarHBondContact O-N 3.24Å
182M97.5Very high95.9Very high0 Ų048.3 Ų48.30%025%0.251CS..Hα-helixtrans-56.4-47.1175.6173.4-166.662.400111.1C25 I127 I174 N176 N178 A179 Q184 E185 V186C25-M182 HydrophobicContact CB-CE 3.4Å; C25-M182 VanDerWaalsContact CB-CE 3.4Å; C25-M182 HydrophobicContact CB-SD 3.95Å; I127-M182 HydrophobicContact CD1-CG 4.08Å; I127-M182 HydrophobicContact CD1-SD 4.28Å; I127-M182 HydrophobicContact CG1-SD 4.5Å; I127-M182 HydrophobicContact CG2-SD 3.69Å; I174-M182 HydrophobicContact CG2-CB 4.33Å; I174-M182 HydrophobicContact CG2-CG 3.93Å; N176-M182 HydrophobicContact CB-CG 4.47Å; N176-M182 HydrophobicContact CB-SD 3.74Å; N176-M182 VanDerWaalsContact CG-SD 3.56Å; N178-M182 WeakPolarHBondContact O-CB 3.41Å; N178-M182 PolarHBondContact O-N 3.02Å; A179-M182 PolarHBondContact O-N 3.13Å; M182-Q184 VanDerWaalsContact C-N 3.33Å; M182-Q184 PolarHBondContact O-N 3.17Å; M182-E185 PolarHBondContact O-N 3.18Å; M182-V186 VanDerWaalsContact O-CG2 3.31Å; M182-V186 WeakPolarHBondContact O-CG2 3.38Å; M182-V186 PolarHBondContact O-N 2.98Å
183V97.7Very high95.6Very high2 Ų250 Ų501%0.01226%0.255CS..Hα-helixtrans-64.3-38.9178.8168.90000111.5M28 L29 K32 A179 D180 K181 V186 I187M28-V183 HydrophobicContact CB-CG2 3.64Å; M28-V183 HydrophobicContact CE-CG2 4.03Å; M28-V183 HydrophobicContact CG-CG2 4.44Å; M28-V183 HydrophobicContact SD-CG2 4.02Å; L29-V183 HydrophobicContact CD2-CG1 3.94Å; L29-V183 HydrophobicContact CG-CG1 4.37Å; K32-V183 HydrophobicContact CD-CG1 4.49Å; A179-V183 VanDerWaalsContact O-CG2 3.3Å; A179-V183 WeakPolarHBondContact O-CG2 3.48Å; A179-V183 PolarHBondContact O-N 2.91Å; D180-V183 PolarHBondContact O-N 3.49Å; K181-V183 VanDerWaalsContact C-N 3.32Å; K181-V183 PolarHBondContact O-N 3.32Å; V183-V186 PolarHBondContact O-N 3.49Å; V183-I187 WeakPolarHBondContact O-CG1 3.43Å; V183-I187 PolarHBondContact O-N 3.04Å
184Q97.5Very high95Very high69 Ų6948.4 Ų48.432%0.32224%0.244SC..Hα-helixtrans-64.6-46.5176.6-170.655.654.100111.7D180 K181 M182 V186 I187 D188D180-Q184 WeakPolarHBondContact O-CB 3.2Å; D180-Q184 PolarHBondContact O-N 2.97Å; K181-Q184 PolarHBondContact O-N 3.32Å; M182-Q184 VanDerWaalsContact C-N 3.33Å; M182-Q184 PolarHBondContact O-N 3.17Å; Q184-V186 VanDerWaalsContact C-N 3.32Å; Q184-V186 PolarHBondContact O-N 3.45Å; Q184-I187 WeakPolarHBondContact O-CB 3.17Å; Q184-I187 PolarHBondContact O-N 2.81Å; Q184-I187 VanDerWaalsContact O-N 3.13Å; Q184-D188 PolarHBondContact NE2-OD1 3.04Å; Q184-D188 VanDerWaalsContact O-CG 3.22Å; Q184-D188 PolarHBondContact O-N 2.86Å
185E97.9Very high93.7Very high63 Ų6353 Ų5329%0.29428%0.276SS..Hα-helixtrans-60.5-40.6176.6-72.4-179.9-156.800111.9I174 K181 M182 I187 D188 V189I174-E185 HydrophobicContact CD1-CB 3.79Å; I174-E185 HydrophobicContact CG1-CB 4.22Å; I174-E185 HydrophobicContact CG2-CB 4.29Å; I174-E185 WeakPolarHBondContact CG2-OE2 3.4Å; K181-E185 WeakPolarHBondContact CE-OE1 3.44Å; K181-E185 IonicContact NZ-OE1 2.9Å; K181-E185 WeakPolarHBondContact O-CG 3.5Å; K181-E185 PolarHBondContact O-N 3.24Å; M182-E185 PolarHBondContact O-N 3.18Å; E185-I187 VanDerWaalsContact C-N 3.35Å; E185-I187 PolarHBondContact O-N 3.22Å; E185-D188 PolarHBondContact O-N 3.09Å; E185-V189 WeakPolarHBondContact O-CG2 3.32Å; E185-V189 PolarHBondContact O-N 3.27Å
186V97.6Very high91.3Very high0 Ų060 Ų600%031%0.31CS..Hα-helixtrans-60.4-45174.3169.50000111.1I14 L29 I125 I127 I174 M182 V183 Q184 D188 V189 I190I14-V186 HydrophobicContact CD1-CG1 4.28Å; L29-V186 HydrophobicContact CD1-CG1 3.93Å; L29-V186 HydrophobicContact CD2-CG1 4.27Å; I125-V186 HydrophobicContact CD1-CB 4.47Å; I125-V186 HydrophobicContact CD1-CG1 3.88Å; I125-V186 HydrophobicContact CD1-CG2 4.48Å; I125-V186 HydrophobicContact CG2-CG2 4.28Å; I127-V186 HydrophobicContact CD1-CG2 4.04Å; I174-V186 HydrophobicContact CD1-CB 4.31Å; I174-V186 HydrophobicContact CD1-CG2 3.51Å; M182-V186 VanDerWaalsContact O-CG2 3.31Å; M182-V186 WeakPolarHBondContact O-CG2 3.38Å; M182-V186 PolarHBondContact O-N 2.98Å; V183-V186 PolarHBondContact O-N 3.49Å; Q184-V186 VanDerWaalsContact C-N 3.32Å; Q184-V186 PolarHBondContact O-N 3.45Å; V186-D188 VanDerWaalsContact C-N 3.32Å; V186-D188 PolarHBondContact O-N 3.32Å; V186-V189 PolarHBondContact O-N 3.05Å; V186-I190 HydrophobicContact CG1-CD1 3.63Å; V186-I190 HydrophobicContact CG1-CG1 4.34Å; V186-I190 WeakPolarHBondContact O-CG1 3.44Å; V186-I190 PolarHBondContact O-N 3.1Å
187I95.9Very high91.1Very high0 Ų062.4 Ų62.40%032%0.322CS..Hα-helixtrans-62.5-40.1177.5-72-67000111.7L4 L29 Y33 F37 V183 Q184 E185 I190 K191L4-I187 HydrophobicContact CD1-CG2 4.31Å; L4-I187 HydrophobicContact CD2-CD1 4.25Å; L4-I187 HydrophobicContact CD2-CG2 4.29Å; L29-I187 HydrophobicContact CD2-CD1 3.51Å; L29-I187 HydrophobicContact CD2-CG1 3.74Å; Y33-I187 HydrophobicContact CD2-CD1 3.94Å; Y33-I187 HydrophobicContact CE2-CD1 3.5Å; Y33-I187 VanDerWaalsContact CE2-CD1 3.5Å; Y33-I187 HydrophobicContact CE2-CG1 3.79Å; F37-I187 HydrophobicContact CE2-CD1 3.77Å; F37-I187 HydrophobicContact CZ-CD1 3.72Å; V183-I187 WeakPolarHBondContact O-CG1 3.43Å; V183-I187 PolarHBondContact O-N 3.04Å; Q184-I187 WeakPolarHBondContact O-CB 3.17Å; Q184-I187 PolarHBondContact O-N 2.81Å; Q184-I187 VanDerWaalsContact O-N 3.13Å; E185-I187 VanDerWaalsContact C-N 3.35Å; E185-I187 PolarHBondContact O-N 3.22Å; I187-I190 PolarHBondContact O-N 2.69Å; I187-K191 HydrophobicContact CG2-CD 4.08Å; I187-K191 HydrophobicContact CG2-CG 4.42Å; I187-K191 WeakPolarHBondContact O-CG 3.42Å; I187-K191 PolarHBondContact O-N 2.83Å
188D96Very high91.1Very high77 Ų7761.6 Ų61.641%0.41232%0.318SS..Hα-helixtrans-65.2-42.5179.8-64-22.5000111.1Q184 E185 V186 K191 Q192Q184-D188 PolarHBondContact NE2-OD1 3.04Å; Q184-D188 VanDerWaalsContact O-CG 3.22Å; Q184-D188 PolarHBondContact O-N 2.86Å; E185-D188 PolarHBondContact O-N 3.09Å; V186-D188 VanDerWaalsContact C-N 3.32Å; V186-D188 PolarHBondContact O-N 3.32Å; D188-K191 PolarHBondContact O-N 3.02Å; D188-Q192 WeakPolarHBondContact O-CB 3.27Å; D188-Q192 PolarHBondContact O-N 2.78Å
189V95.7Very high90.8Very high19 Ų1960.4 Ų60.412%0.11531%0.311CS..Hα-helixtrans-61-46.5172.9173.40000111.3I123 I125 A172 E185 V186 K191 Q192 K193I123-V189 HydrophobicContact CG2-CG1 4.36Å; I125-V189 HydrophobicContact CD1-CB 4.13Å; I125-V189 HydrophobicContact CD1-CG1 3.83Å; I125-V189 HydrophobicContact CG1-CG1 4.07Å; A172-V189 HydrophobicContact CB-CB 4.33Å; A172-V189 HydrophobicContact CB-CG1 3.87Å; A172-V189 HydrophobicContact CB-CG2 3.54Å; E185-V189 WeakPolarHBondContact O-CG2 3.32Å; E185-V189 PolarHBondContact O-N 3.27Å; V186-V189 PolarHBondContact O-N 3.05Å; V189-K191 PolarHBondContact O-N 3.02Å; V189-Q192 PolarHBondContact O-N 3.22Å; V189-K193 HydrophobicContact CG1-CG 4.28Å; V189-K193 WeakPolarHBondContact O-CB 3.43Å; V189-K193 VanDerWaalsContact O-CG 3.27Å; V189-K193 WeakPolarHBondContact O-CG 3.28Å; V189-K193 PolarHBondContact O-N 3.47Å
190I94.2Very high90.6Very high0 Ų062.1 Ų62.10%031%0.314CS..Hα-helixtrans-59.9-46.5179.2-70.3167.4000110.5L6 V12 F37 I125 V186 I187 K193 L194L6-I190 HydrophobicContact CD1-CG2 4.19Å; V12-I190 HydrophobicContact CG1-CD1 4.11Å; V12-I190 HydrophobicContact CG1-CG1 4.31Å; V12-I190 HydrophobicContact CG2-CD1 3.94Å; V12-I190 HydrophobicContact CG2-CG1 3.82Å; F37-I190 HydrophobicContact CE1-CD1 4.01Å; F37-I190 HydrophobicContact CZ-CD1 4.07Å; I125-I190 HydrophobicContact CD1-CG1 4.31Å; V186-I190 HydrophobicContact CG1-CD1 3.63Å; V186-I190 HydrophobicContact CG1-CG1 4.34Å; V186-I190 WeakPolarHBondContact O-CG1 3.44Å; V186-I190 PolarHBondContact O-N 3.1Å; I187-I190 PolarHBondContact O-N 2.69Å; I190-K193 PolarHBondContact O-N 2.7Å; I190-L194 HydrophobicContact CG2-CD1 3.58Å; I190-L194 HydrophobicContact CG2-CG 4.4Å; I190-L194 WeakPolarHBondContact O-CB 3.39Å; I190-L194 WeakPolarHBondContact O-CG 3.43Å; I190-L194 PolarHBondContact O-N 3.14Å
191K91.6Very high90.2Very high87 Ų8759.4 Ų59.438%0.37830%0.298SS..Hα-helixtrans-61-46.7177.6-75.3175.2176.5179.80111.4L4 I187 D188 V189 K193 L194 S195L4-K191 HydrophobicContact CD2-CG 3.91Å; I187-K191 HydrophobicContact CG2-CD 4.08Å; I187-K191 HydrophobicContact CG2-CG 4.42Å; I187-K191 WeakPolarHBondContact O-CG 3.42Å; I187-K191 PolarHBondContact O-N 2.83Å; D188-K191 PolarHBondContact O-N 3.02Å; V189-K191 PolarHBondContact O-N 3.02Å; K191-K193 VanDerWaalsContact C-N 3.28Å; K191-K193 PolarHBondContact O-N 2.76Å; K191-L194 PolarHBondContact O-N 3.17Å; K191-S195 WeakPolarHBondContact O-CB 3.5Å; K191-S195 PolarHBondContact O-N 2.76Å; K191-S195 PolarHBondContact O-OG 3.49Å
192Q92.5Very high89.7Confident131 Ų13154.9 Ų54.961%0.61228%0.281SS*.Hα-helixtrans-58.6-40.7177.9-174.8-173.87.800111.9D188 V189 I196D188-Q192 WeakPolarHBondContact O-CB 3.27Å; D188-Q192 PolarHBondContact O-N 2.78Å; V189-Q192 PolarHBondContact O-N 3.22Å; Q192-I196 WeakPolarHBondContact O-CD1 3.33Å; Q192-I196 WeakPolarHBondContact O-CG1 3.26Å
193K90.7Very high89.2Confident54 Ų5458.8 Ų58.824%0.23530%0.301CS..Hα-helixtrans-83.2-17.1-175.6-68.3-77173.6163.10114.7R10 I123 D171 V189 I190 K191R10-K193 PolarHBondContact NH1-O 3.37Å; I123-K193 HydrophobicContact CD1-CB 3.63Å; I123-K193 HydrophobicContact CG1-CB 3.92Å; I123-K193 HydrophobicContact CG2-CB 4.31Å; I123-K193 HydrophobicContact CG2-CG 4.19Å; D171-K193 VanDerWaalsContact OD1-CE 3.29Å; D171-K193 WeakPolarHBondContact OD1-CE 3.26Å; D171-K193 IonicContact OD1-NZ 2.7Å; D171-K193 PolarHBondContact OD1-NZ 3.19Å; V189-K193 HydrophobicContact CG1-CG 4.28Å; V189-K193 WeakPolarHBondContact O-CB 3.43Å; V189-K193 VanDerWaalsContact O-CG 3.27Å; V189-K193 WeakPolarHBondContact O-CG 3.28Å; V189-K193 PolarHBondContact O-N 3.47Å; I190-K193 PolarHBondContact O-N 2.7Å; K191-K193 VanDerWaalsContact C-N 3.28Å; K191-K193 PolarHBondContact O-N 2.76Å
194L83.4Confident88.5Confident32 Ų3263.2 Ų63.217%0.16832%0.324CS..Hα-helixtrans-104.5-10.8177.4-67.2176.1000113.5L6 R10 I123 I190 K191L6-L194 HydrophobicContact CB-CD1 4.03Å; L6-L194 HydrophobicContact CD1-CD1 3.78Å; L6-L194 HydrophobicContact CD2-CB 3.92Å; L6-L194 HydrophobicContact CD2-CD1 3.37Å; L6-L194 HydrophobicContact CD2-CG 4.27Å; L6-L194 HydrophobicContact CG-CD1 3.9Å; R10-L194 HydrophobicContact CB-CD2 4.04Å; R10-L194 HydrophobicContact CG-CD2 4.32Å; I123-L194 HydrophobicContact CD1-CD1 4.35Å; I123-L194 HydrophobicContact CD1-CD2 3.89Å; I123-L194 HydrophobicContact CD1-CG 3.81Å; I190-L194 HydrophobicContact CG2-CD1 3.58Å; I190-L194 HydrophobicContact CG2-CG 4.4Å; I190-L194 WeakPolarHBondContact O-CB 3.39Å; I190-L194 WeakPolarHBondContact O-CG 3.43Å; I190-L194 PolarHBondContact O-N 3.14Å; K191-L194 PolarHBondContact O-N 3.17Å
195S69.8Low87.7Confident101 Ų10162.7 Ų62.771%0.70632%0.324SS*.  trans-88.611.4173.8-55.40000112.9K191K191-S195 WeakPolarHBondContact O-CB 3.5Å; K191-S195 PolarHBondContact O-N 2.76Å; K191-S195 PolarHBondContact O-OG 3.49Å
196I47.6Very low86.8Confident188 Ų18862.6 Ų62.696%0.96433%0.326SS*.  trans-109.80173.6-57.1168.8000107Q192Q192-I196 WeakPolarHBondContact O-CD1 3.33Å; Q192-I196 WeakPolarHBondContact O-CG1 3.26Å

Retrieved 196 of 196 residues in 188.4 ms (Link to these results)

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