A0A077ZKW4_TRITR Loading...

Nicotinamide phosphoribosyltransferase

AlphaFold DB , UniProt , Accession A0A077ZKW4, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 290 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
1M23.6Very low44.5Very low196 Ų19676.1 Ų76.197%0.96637%0.37SS*.  0103.60-169.7172.2169.400106.2L3M1-L3 PolarHBondContact O-N 2.93Å; M1-L3 VanDerWaalsContact O-N 3.1Å
2M26Very low45.8Very low94 Ų9471.9 Ų71.946%0.46335%0.349SS..  trans-62.9112.2174.9-89179.3-167.200107.4S4 L177 A187M2-S4 VanDerWaalsContact C-N 3.33Å; M2-S4 PolarHBondContact O-N 2.79Å; M2-S4 VanDerWaalsContact O-N 3.13Å; M2-L177 HydrophobicContact CE-CD1 3.73Å; M2-L177 HydrophobicContact CE-CD2 3.91Å; M2-L177 HydrophobicContact CE-CG 4.5Å; M2-A187 HydrophobicContact CE-CB 4.23Å
3L28.4Very low47.5Very low104 Ų10482.8 Ų82.855%0.54538%0.384SS..  trans-7889.9169.2-82.8153.6000106.4M1 S5 S191M1-L3 PolarHBondContact O-N 2.93Å; M1-L3 VanDerWaalsContact O-N 3.1Å; L3-S5 PolarHBondContact O-N 2.9Å; L3-S191 WeakPolarHBondContact O-CB 3.26Å; L3-S191 PolarHBondContact O-OG 2.87Å
4S37.2Very low49.9Very low19 Ų1986.9 Ų86.913%0.13340%0.4CS..EExtended strand (participates in β ladder)trans-77.3116.3158.567.90000107.2M2 H25 F29 F192M2-S4 VanDerWaalsContact C-N 3.33Å; M2-S4 PolarHBondContact O-N 2.79Å; M2-S4 VanDerWaalsContact O-N 3.13Å; S4-H25 PolarHBondContact OG-CE1 3.5Å; S4-F29 WeakPolarHBondContact OG-CB 3.34Å; S4-F29 WeakPolarHBondContact OG-CD1 3.48Å; S4-F29 WeakPolarHBondContact OG-CD2 3.42Å; S4-F29 WeakPolarHBondContact OG-CG 3.47Å; S4-F192 CarbonylContact C-O 3.48Å; S4-F192 WeakPolarHBondContact CA-O 3.27Å
5S39.8Very low52.4Low26 Ų2689.4 Ų89.418%0.18242%0.417CS..EExtended strand (participates in β ladder)trans-91.8128.616956.60000108.6L3 L7 I163 F192 G193 A194L3-S5 PolarHBondContact O-N 2.9Å; S5-L7 PolarHBondContact O-N 2.7Å; S5-I163 WeakPolarHBondContact OG-CD1 3.37Å; S5-F192 PolarHBondContact N-O 2.9Å; S5-G193 VanDerWaalsContact O-CA 3.29Å; S5-G193 WeakPolarHBondContact O-CA 3.25Å; S5-A194 PolarHBondContact O-N 3.01Å
6F52.4Low54.8Low1 Ų192.9 Ų92.90%0.00443%0.433CS..EExtended strand (participates in β ladder)trans-76.8116.9172.4-174.2-102.7000109.6F12 G31 D33 T34 A194 L198 L199F6-F12 AromaticContact CE1-CE2 3.84Å; F6-F12 HydrophobicContact CE1-CE2 3.84Å; F6-F12 AromaticContact CZ-CE2 3.78Å; F6-F12 HydrophobicContact CZ-CE2 3.78Å; F6-F12 HydrophobicContact CZ-CZ 4.26Å; F6-G31 PolarHBondContact N-O 3.14Å; F6-D33 WeakPolarHBondContact O-CB 3.44Å; F6-D33 PolarHBondContact O-N 2.73Å; F6-T34 WeakPolarHBondContact CD1-OG1 3.41Å; F6-T34 HydrophobicContact CE1-CG2 4.48Å; F6-T34 WeakPolarHBondContact CE1-OG1 3.34Å; F6-A194 WeakPolarHBondContact CD2-O 3.32Å; F6-A194 WeakPolarHBondContact CE2-O 3.4Å; F6-L198 HydrophobicContact CD2-CD2 3.62Å; F6-L198 HydrophobicContact CE2-CB 4.24Å; F6-L198 HydrophobicContact CE2-CD2 4.08Å; F6-L199 HydrophobicContact CD1-CD1 4.19Å; F6-L199 HydrophobicContact CD2-CD1 3.75Å; F6-L199 HydrophobicContact CD2-CG 4.25Å; F6-L199 HydrophobicContact CE1-CD1 3.72Å; F6-L199 HydrophobicContact CE2-CB 4.31Å; F6-L199 HydrophobicContact CE2-CD1 3.21Å; F6-L199 HydrophobicContact CE2-CG 3.55Å; F6-L199 HydrophobicContact CG-CD1 4.24Å; F6-L199 HydrophobicContact CZ-CB 4.38Å; F6-L199 HydrophobicContact CZ-CD1 3.23Å; F6-L199 HydrophobicContact CZ-CG 3.92Å
7L52.7Low56.9Low13 Ų1390.6 Ų90.67%0.06843%0.43CS..  trans-96.1112-176.2-82.2174.5000109.9S5 A194 G195S5-L7 PolarHBondContact O-N 2.7Å; L7-A194 PolarHBondContact N-O 3.06Å; L7-A194 VanDerWaalsContact N-O 3.15Å; L7-G195 WeakPolarHBondContact O-CA 3.36Å
8H55.4Low58.8Low48 Ų4885.6 Ų85.622%0.22241%0.406CS..  trans80.3123.4158.1-55.393.4000120.4R10H8-R10 HydrophobicContact CB-CB 4.3Å; H8-R10 HydrophobicContact CB-CG 4.49Å; H8-R10 PolarHBondContact O-N 2.92Å
9V56Low60.6Low62 Ų6281.7 Ų81.738%0.37639%0.39SS..G310 helixtrans-55.2-29160.51780000112.6H11 F12 A18 T34V9-H11 PolarHBondContact O-N 3.08Å; V9-F12 PolarHBondContact O-N 3.18Å; V9-A18 HydrophobicContact CG1-CB 4.47Å; V9-T34 HydrophobicContact CG2-CG2 4.02Å; V9-T34 PolarHBondContact N-OG1 3.3Å
10R58.8Low62.3Low182 Ų18282.4 Ų82.469%0.68740%0.395SS*.G310 helixtrans-59-25-168.2-64.7-172.5-175.2162.68.4114.4H8 F12 E58H8-R10 HydrophobicContact CB-CB 4.3Å; H8-R10 HydrophobicContact CB-CG 4.49Å; H8-R10 PolarHBondContact O-N 2.92Å; R10-F12 VanDerWaalsContact C-N 3.33Å; R10-E58 IonicContact CZ-OE2 3.81Å; R10-E58 IonicContact NH1-OE2 2.72Å; R10-E58 IonicContact NH2-OE2 2.72Å; R10-E58 PolarHBondContact NH2-OE2 2.92Å
11H59.7Low63.7Low92 Ų9279.1 Ų79.143%0.42638%0.383SS..G310 helixtrans-78.8-20.2-177.9-61.699.9000112.3V9 Q200V9-H11 PolarHBondContact O-N 3.08Å; H11-Q200 PolarHBondContact O-NE2 3.3Å; H11-Q200 PolarHBondContact O-OE1 2.92Å; H11-Q200 VanDerWaalsContact O-OE1 3.08Å
12F60Low67.1Low26 Ų2669.8 Ų69.811%0.11434%0.337CS..  trans-74.5133.7-175.7-73.1-82.1000114.1F6 V9 R10 F14 S17 A18 L199 Q200F6-F12 AromaticContact CE1-CE2 3.84Å; F6-F12 HydrophobicContact CE1-CE2 3.84Å; F6-F12 AromaticContact CZ-CE2 3.78Å; F6-F12 HydrophobicContact CZ-CE2 3.78Å; F6-F12 HydrophobicContact CZ-CZ 4.26Å; V9-F12 PolarHBondContact O-N 3.18Å; R10-F12 VanDerWaalsContact C-N 3.33Å; F12-F14 PolarHBondContact O-N 3.03Å; F12-S17 VanDerWaalsContact CD1-C 3.44Å; F12-S17 VanDerWaalsContact CE1-O 3.25Å; F12-S17 WeakPolarHBondContact CE1-O 3.34Å; F12-A18 HydrophobicContact CB-CB 3.76Å; F12-A18 HydrophobicContact CD1-CB 4.16Å; F12-A18 VanDerWaalsContact CD1-N 3.33Å; F12-A18 VanDerWaalsContact CD2-CA 3.46Å; F12-A18 HydrophobicContact CD2-CB 3.36Å; F12-A18 HydrophobicContact CE2-CB 3.87Å; F12-A18 VanDerWaalsContact CG-CA 3.4Å; F12-A18 HydrophobicContact CG-CB 3.48Å; F12-A18 VanDerWaalsContact CG-CB 3.48Å; F12-A18 HydrophobicContact CZ-CB 4.41Å; F12-L199 HydrophobicContact CE1-CB 3.88Å; F12-L199 HydrophobicContact CE2-CB 4.42Å; F12-L199 HydrophobicContact CE2-CD1 4.05Å; F12-L199 HydrophobicContact CZ-CB 3.44Å; F12-L199 VanDerWaalsContact CZ-CB 3.44Å; F12-L199 HydrophobicContact CZ-CD1 3.45Å; F12-L199 VanDerWaalsContact CZ-CD1 3.45Å; F12-L199 HydrophobicContact CZ-CG 4.05Å; F12-Q200 VanDerWaalsContact CA-NE2 3.29Å
13R67.3Low70.4Confident214 Ų21465.8 Ų65.881%0.80832%0.319SS*.SBendtrans-62.4-31170.7-65.7-167.3-167.2-125.54.4112.1
14F82Confident73.5Confident140 Ų14063.6 Ų63.661%0.61432%0.316SS*.SBendtrans-143.8145.1-177.3-55.9-73.7000111.4F12 Q16 S17 A18F12-F14 PolarHBondContact O-N 3.03Å; F14-Q16 PolarHBondContact O-N 2.99Å; F14-S17 WeakPolarHBondContact O-CB 3.32Å; F14-S17 PolarHBondContact O-N 3.39Å; F14-A18 PolarHBondContact O-N 3.44Å; F14-A18 VanDerWaalsContact O-N 3.09Å
15L86.4Confident76.3Confident124 Ų12463.3 Ų63.365%0.64931%0.312SS*.Hα-helixtrans-56.1-37.5176.6-177.764.6000112.4S17 A18 A19 A36L15-S17 VanDerWaalsContact C-N 3.34Å; L15-S17 PolarHBondContact O-N 3.5Å; L15-A18 WeakPolarHBondContact O-CB 2.97Å; L15-A18 PolarHBondContact O-N 2.73Å; L15-A19 PolarHBondContact O-N 3.05Å; L15-A36 HydrophobicContact CD1-CB 3.94Å
16Q91.3Very high78.9Confident145 Ų14562 Ų6268%0.67830%0.304SS*.Hα-helixtrans-62.9-41.4177-173.4178.210.800112F14 A18 A19 I20F14-Q16 PolarHBondContact O-N 2.99Å; Q16-A18 VanDerWaalsContact C-N 3.31Å; Q16-A18 PolarHBondContact O-N 3.22Å; Q16-A19 PolarHBondContact O-N 2.96Å; Q16-I20 HydrophobicContact CG-CD1 3.88Å; Q16-I20 WeakPolarHBondContact O-CG1 3.44Å; Q16-I20 PolarHBondContact O-N 3.06Å
17S90.7Very high81.1Confident54 Ų5463.6 Ų63.638%0.37831%0.313SS..Hα-helixtrans-65.3-37.7175.7-55.80000111.4F12 F14 L15 G21F12-S17 VanDerWaalsContact CD1-C 3.44Å; F12-S17 VanDerWaalsContact CE1-O 3.25Å; F12-S17 WeakPolarHBondContact CE1-O 3.34Å; F14-S17 WeakPolarHBondContact O-CB 3.32Å; F14-S17 PolarHBondContact O-N 3.39Å; L15-S17 VanDerWaalsContact C-N 3.34Å; L15-S17 PolarHBondContact O-N 3.5Å; S17-G21 PolarHBondContact O-N 3.31Å
18A90.7Very high83.1Confident0 Ų068.1 Ų68.10%034%0.337CS..Hα-helixtrans-60.1-48174.600000111.7V9 F12 F14 L15 Q16 D22 T34V9-A18 HydrophobicContact CG1-CB 4.47Å; F12-A18 HydrophobicContact CB-CB 3.76Å; F12-A18 HydrophobicContact CD1-CB 4.16Å; F12-A18 VanDerWaalsContact CD1-N 3.33Å; F12-A18 VanDerWaalsContact CD2-CA 3.46Å; F12-A18 HydrophobicContact CD2-CB 3.36Å; F12-A18 HydrophobicContact CE2-CB 3.87Å; F12-A18 VanDerWaalsContact CG-CA 3.4Å; F12-A18 HydrophobicContact CG-CB 3.48Å; F12-A18 VanDerWaalsContact CG-CB 3.48Å; F12-A18 HydrophobicContact CZ-CB 4.41Å; F14-A18 PolarHBondContact O-N 3.44Å; F14-A18 VanDerWaalsContact O-N 3.09Å; L15-A18 WeakPolarHBondContact O-CB 2.97Å; L15-A18 PolarHBondContact O-N 2.73Å; Q16-A18 VanDerWaalsContact C-N 3.31Å; Q16-A18 PolarHBondContact O-N 3.22Å; A18-D22 VanDerWaalsContact O-CB 3.25Å; A18-D22 WeakPolarHBondContact O-CB 3.49Å; A18-D22 PolarHBondContact O-N 2.79Å; A18-T34 HydrophobicContact CB-CG2 4.18Å
19A93.7Very high85Confident13 Ų1369.8 Ų69.811%0.10734%0.344CS..Hα-helixtrans-61.5-48.4179.700000112.1L15 Q16 A23 A36 G37 L40L15-A19 PolarHBondContact O-N 3.05Å; Q16-A19 PolarHBondContact O-N 2.96Å; A19-A23 VanDerWaalsContact O-CB 3.25Å; A19-A23 WeakPolarHBondContact O-CB 3.23Å; A19-A23 PolarHBondContact O-N 3.06Å; A19-A36 HydrophobicContact CB-CB 3.92Å; A19-A36 WeakPolarHBondContact CB-O 3.49Å; A19-G37 WeakPolarHBondContact O-CA 3.45Å; A19-L40 HydrophobicContact CB-CB 4.18Å; A19-L40 HydrophobicContact CB-CD1 3.76Å
20I93.9Very high86.8Confident94 Ų9472 Ų7248%0.48235%0.346SS..Hα-helixtrans-67.3-46.2-178.6-65.5167.9000111Q16 A23 A24 L40Q16-I20 HydrophobicContact CG-CD1 3.88Å; Q16-I20 WeakPolarHBondContact O-CG1 3.44Å; Q16-I20 PolarHBondContact O-N 3.06Å; I20-A23 PolarHBondContact O-N 2.84Å; I20-A24 PolarHBondContact O-N 2.82Å; I20-L40 HydrophobicContact CB-CD1 4.38Å; I20-L40 HydrophobicContact CG1-CD1 3.73Å
21G92.5Very high88.6Confident14 Ų1463.5 Ų63.514%0.14432%0.315CS..Hα-helixtrans-61.2-46.818000000111.5S17 A24 H25 L199S17-G21 PolarHBondContact O-N 3.31Å; G21-A24 WeakPolarHBondContact O-CB 3.5Å; G21-A24 PolarHBondContact O-N 2.94Å; G21-H25 PolarHBondContact O-N 3.34Å; G21-L199 WeakPolarHBondContact O-CD2 3.3Å
22D93.8Very high90.2Very high0 Ų059.3 Ų59.30%030%0.296CS..Hα-helixtrans-68.8-38.4-180-176.264.9000112A18 A24 H25 L26 T32 T34 G37A18-D22 VanDerWaalsContact O-CB 3.25Å; A18-D22 WeakPolarHBondContact O-CB 3.49Å; A18-D22 PolarHBondContact O-N 2.79Å; D22-A24 PolarHBondContact O-N 2.72Å; D22-H25 WeakPolarHBondContact O-CB 3.45Å; D22-H25 PolarHBondContact O-N 2.88Å; D22-H25 VanDerWaalsContact O-N 3.1Å; D22-H25 IonicContact OD1-CD2 3.96Å; D22-L26 WeakPolarHBondContact O-CB 3.33Å; D22-L26 VanDerWaalsContact O-CG 3.26Å; D22-L26 WeakPolarHBondContact O-CG 3.31Å; D22-L26 PolarHBondContact O-N 3Å; D22-L26 WeakPolarHBondContact OD2-CD1 3.43Å; D22-T32 VanDerWaalsContact OD1-CB 3.31Å; D22-T32 WeakPolarHBondContact OD1-CB 3.41Å; D22-T32 PolarHBondContact OD1-OG1 3.06Å; D22-T32 PolarHBondContact OD2-OG1 3.3Å; D22-T34 HydrophobicContact CB-CG2 3.55Å; D22-G37 VanDerWaalsContact OD2-CA 3.27Å; D22-G37 WeakPolarHBondContact OD2-CA 3.26Å
23A95.3Very high91.8Very high10 Ų1060.5 Ų60.58%0.08330%0.304CS..Hα-helixtrans-58.7-35.9172.600000112.5A19 I20 L26 L40A19-A23 VanDerWaalsContact O-CB 3.25Å; A19-A23 WeakPolarHBondContact O-CB 3.23Å; A19-A23 PolarHBondContact O-N 3.06Å; I20-A23 PolarHBondContact O-N 2.84Å; A23-L26 PolarHBondContact O-N 2.69Å; A23-L40 HydrophobicContact CB-CB 4.47Å; A23-L40 HydrophobicContact CB-CD1 4.36Å; A23-L40 HydrophobicContact CB-CD2 3.79Å; A23-L40 HydrophobicContact CB-CG 4.43Å
24A94.8Very high93Very high58 Ų5850.3 Ų50.348%0.47927%0.265SS..Hα-helixtrans-69.9-39.8174.300000112.4I20 G21 D22 L26 V27I20-A24 PolarHBondContact O-N 2.82Å; G21-A24 WeakPolarHBondContact O-CB 3.5Å; G21-A24 PolarHBondContact O-N 2.94Å; D22-A24 PolarHBondContact O-N 2.72Å; A24-L26 VanDerWaalsContact C-N 3.29Å; A24-L26 PolarHBondContact O-N 3.44Å; A24-V27 WeakPolarHBondContact O-CB 3.35Å; A24-V27 PolarHBondContact O-N 3.48Å
25H94.3Very high93.5Very high13 Ų1347.9 Ų47.96%0.0626%0.262CS..Hα-helixtrans-59-42.6171.6171.468.8000111.7S4 G21 D22 V27 N28 F29 G31S4-H25 PolarHBondContact OG-CE1 3.5Å; G21-H25 PolarHBondContact O-N 3.34Å; D22-H25 WeakPolarHBondContact O-CB 3.45Å; D22-H25 PolarHBondContact O-N 2.88Å; D22-H25 VanDerWaalsContact O-N 3.1Å; D22-H25 IonicContact OD1-CD2 3.96Å; H25-V27 PolarHBondContact O-N 2.94Å; H25-V27 VanDerWaalsContact O-N 3.07Å; H25-N28 PolarHBondContact O-N 3.32Å; H25-F29 AromaticContact CE1-CD2 3.56Å; H25-F29 AromaticContact CE1-CG 3.83Å; H25-F29 AromaticContact ND1-CD2 3.73Å; H25-F29 PolarHBondContact O-N 3Å; H25-F29 VanDerWaalsContact O-N 3.09Å; H25-G31 PolarHBondContact NE2-O 3.23Å
26L96Very high93.9Very high0 Ų042.9 Ų42.90%024%0.238CC..THydrogen-bonded Turntrans-65.7-9.8-179.6-70.5172000114.2D22 A23 A24 N28 F29 T32 I38 A50 R285D22-L26 WeakPolarHBondContact O-CB 3.33Å; D22-L26 VanDerWaalsContact O-CG 3.26Å; D22-L26 WeakPolarHBondContact O-CG 3.31Å; D22-L26 PolarHBondContact O-N 3Å; D22-L26 WeakPolarHBondContact OD2-CD1 3.43Å; A23-L26 PolarHBondContact O-N 2.69Å; A24-L26 VanDerWaalsContact C-N 3.29Å; A24-L26 PolarHBondContact O-N 3.44Å; L26-N28 VanDerWaalsContact C-N 3.32Å; L26-F29 CarbonylContact C-O 3.52Å; L26-F29 VanDerWaalsContact CA-O 3.26Å; L26-F29 WeakPolarHBondContact CA-O 3.4Å; L26-T32 HydrophobicContact CD1-CG2 4.24Å; L26-T32 HydrophobicContact CD2-CG2 3.82Å; L26-T32 HydrophobicContact CG-CG2 4.41Å; L26-I38 HydrophobicContact CD1-CG1 4.29Å; L26-A50 HydrophobicContact CD1-CB 3.81Å; L26-R285 VanDerWaalsContact O-CZ 3.26Å; L26-R285 PolarHBondContact O-NE 2.98Å; L26-R285 PolarHBondContact O-NH2 2.98Å
27V97.2Very high94Very high34 Ų3436 Ų3621%0.20621%0.206CC..THydrogen-bonded Turntrans-65.3-37.7168.2176.50000111.1A24 H25 L281 I284 R285 A288A24-V27 WeakPolarHBondContact O-CB 3.35Å; A24-V27 PolarHBondContact O-N 3.48Å; H25-V27 PolarHBondContact O-N 2.94Å; H25-V27 VanDerWaalsContact O-N 3.07Å; V27-L281 HydrophobicContact CG2-CD1 4.3Å; V27-I284 HydrophobicContact CG1-CG2 4Å; V27-I284 HydrophobicContact CG2-CG2 3.95Å; V27-R285 WeakPolarHBondContact O-CG 3.15Å; V27-A288 HydrophobicContact CG1-CB 3.62Å
28N95.2Very high94.3Very high107 Ų10734.3 Ų34.357%0.57219%0.193SC*.THydrogen-bonded Turntrans-105.3-28.9-173.4-63.8-76.6000113.1H25 L26H25-N28 PolarHBondContact O-N 3.32Å; L26-N28 VanDerWaalsContact C-N 3.32Å
29F94.7Very high94.6Very high83 Ų8341.9 Ų41.936%0.36422%0.221SC..  trans-129.2163.7-175.7-60.2-81.3000111.5S4 H25 L26S4-F29 WeakPolarHBondContact OG-CB 3.34Å; S4-F29 WeakPolarHBondContact OG-CD1 3.48Å; S4-F29 WeakPolarHBondContact OG-CD2 3.42Å; S4-F29 WeakPolarHBondContact OG-CG 3.47Å; H25-F29 AromaticContact CE1-CD2 3.56Å; H25-F29 AromaticContact CE1-CG 3.83Å; H25-F29 AromaticContact ND1-CD2 3.73Å; H25-F29 PolarHBondContact O-N 3Å; H25-F29 VanDerWaalsContact O-N 3.09Å; L26-F29 CarbonylContact C-O 3.52Å; L26-F29 VanDerWaalsContact CA-O 3.26Å; L26-F29 WeakPolarHBondContact CA-O 3.4Å
30R95.3Very high94.8Very high108 Ų10842.5 Ų42.541%0.40822%0.223SC..  trans-116.41.2179.3-65.5-170.5175.8-155.6-2.2113.8G51 Y52R30-G51 CarbonylContact O-C 3.58Å; R30-G51 VanDerWaalsContact O-CA 3.27Å; R30-G51 WeakPolarHBondContact O-CA 3.31Å; R30-Y52 HydrophobicContact CB-CD2 4.28Å; R30-Y52 PolarHBondContact O-N 3.26Å
31G95.3Very high95Very high5 Ų538 Ų385%0.05220%0.2CC..EExtended strand (participates in β ladder)trans-95.3120.4177.800000111.7F6 H25 Y52F6-G31 PolarHBondContact N-O 3.14Å; H25-G31 PolarHBondContact NE2-O 3.23Å; G31-Y52 WeakPolarHBondContact CA-O 3.43Å
32T94.7Very high95.2Very high4 Ų440.3 Ų40.33%0.02521%0.206CC..EExtended strand (participates in β ladder)trans-156.2139.9175.2-173.20000113.5D22 L26 T34 I38 Y52 S53D22-T32 VanDerWaalsContact OD1-CB 3.31Å; D22-T32 WeakPolarHBondContact OD1-CB 3.41Å; D22-T32 PolarHBondContact OD1-OG1 3.06Å; D22-T32 PolarHBondContact OD2-OG1 3.3Å; L26-T32 HydrophobicContact CD1-CG2 4.24Å; L26-T32 HydrophobicContact CD2-CG2 3.82Å; L26-T32 HydrophobicContact CG-CG2 4.41Å; T32-T34 PolarHBondContact OG1-N 2.98Å; T32-I38 HydrophobicContact CG2-CD1 4.01Å; T32-I38 HydrophobicContact CG2-CG1 4.06Å; T32-Y52 PolarHBondContact N-O 2.88Å; T32-S53 WeakPolarHBondContact O-CB 3.46Å
33D93.5Very high95.4Very high50 Ų5047.5 Ų47.527%0.26724%0.238SC..SBendtrans-981.1166.7-65.1-2.3000111.8F6 V35 S53F6-D33 WeakPolarHBondContact O-CB 3.44Å; F6-D33 PolarHBondContact O-N 2.73Å; D33-V35 PolarHBondContact O-N 3.04Å; D33-S53 VanDerWaalsContact OD1-CB 3.27Å; D33-S53 WeakPolarHBondContact OD1-CB 3.25Å; D33-S53 PolarHBondContact OD1-OG 2.78Å
34T91.6Very high95.5Very high0 Ų053.4 Ų53.40%026%0.259CS..  trans-93.381.9179.6-67.20000111.1F6 V9 A18 D22 T32 A36 G37F6-T34 WeakPolarHBondContact CD1-OG1 3.41Å; F6-T34 HydrophobicContact CE1-CG2 4.48Å; F6-T34 WeakPolarHBondContact CE1-OG1 3.34Å; V9-T34 HydrophobicContact CG2-CG2 4.02Å; V9-T34 PolarHBondContact N-OG1 3.3Å; A18-T34 HydrophobicContact CB-CG2 4.18Å; D22-T34 HydrophobicContact CB-CG2 3.55Å; T32-T34 PolarHBondContact OG1-N 2.98Å; T34-A36 HydrophobicContact CG2-CB 4.2Å; T34-A36 PolarHBondContact O-N 2.95Å; T34-G37 PolarHBondContact O-N 2.88Å
35V93.1Very high95.7Very high90 Ų9055 Ų5555%0.54525%0.253SS..Hα-helixtrans-51.3-28.5-180-179.20000113.4D33 G37 I38 R39D33-V35 PolarHBondContact O-N 3.04Å; V35-G37 VanDerWaalsContact C-N 3.31Å; V35-G37 PolarHBondContact O-N 2.97Å; V35-I38 PolarHBondContact O-N 3.12Å; V35-R39 HydrophobicContact CG1-CG 4.48Å; V35-R39 PolarHBondContact O-N 3.21Å; V35-R39 VanDerWaalsContact O-N 3.11Å
36A93.9Very high95.8Very high18 Ų1858.6 Ų58.615%0.14928%0.28CS..Hα-helixtrans-59.3-36.5178.700000113.4L15 A19 T34 R39 L40L15-A36 HydrophobicContact CD1-CB 3.94Å; A19-A36 HydrophobicContact CB-CB 3.92Å; A19-A36 WeakPolarHBondContact CB-O 3.49Å; T34-A36 HydrophobicContact CG2-CB 4.2Å; T34-A36 PolarHBondContact O-N 2.95Å; A36-R39 PolarHBondContact O-N 3.09Å; A36-L40 PolarHBondContact O-N 2.95Å; A36-L40 VanDerWaalsContact O-N 3.08Å
37G94.6Very high95.9Very high0 Ų058.8 Ų58.80%028%0.281CS..Hα-helixtrans-71.1-38.9177.800000112.2A19 D22 T34 V35 R39 L40 C41A19-G37 WeakPolarHBondContact O-CA 3.45Å; D22-G37 VanDerWaalsContact OD2-CA 3.27Å; D22-G37 WeakPolarHBondContact OD2-CA 3.26Å; T34-G37 PolarHBondContact O-N 2.88Å; V35-G37 VanDerWaalsContact C-N 3.31Å; V35-G37 PolarHBondContact O-N 2.97Å; G37-R39 VanDerWaalsContact C-N 3.3Å; G37-R39 PolarHBondContact O-N 2.88Å; G37-L40 WeakPolarHBondContact O-CB 3.13Å; G37-L40 PolarHBondContact O-N 2.57Å; G37-L40 VanDerWaalsContact O-N 3.1Å; G37-C41 PolarHBondContact O-N 2.99Å; G37-C41 PolarHBondContact O-SG 3.25Å; G37-C41 VanDerWaalsContact O-SG 3.38Å
38I96.4Very high95.8Very high20 Ų2062.1 Ų62.110%0.10330%0.304CS..Hα-helixtrans-56.5-46.3172.2-59.9175.4000110.6L26 T32 V35 L40 C41 Q42 M49L26-I38 HydrophobicContact CD1-CG1 4.29Å; T32-I38 HydrophobicContact CG2-CD1 4.01Å; T32-I38 HydrophobicContact CG2-CG1 4.06Å; V35-I38 PolarHBondContact O-N 3.12Å; I38-L40 VanDerWaalsContact C-N 3.32Å; I38-L40 PolarHBondContact O-N 2.98Å; I38-C41 PolarHBondContact O-N 2.92Å; I38-Q42 WeakPolarHBondContact O-CG 3.42Å; I38-Q42 PolarHBondContact O-N 3.17Å; I38-M49 HydrophobicContact CG2-SD 4.13Å
39R96.8Very high95.9Very high159 Ų15961.5 Ų61.560%0.630%0.298SS*.Hα-helixtrans-62.9-37177.4-66.6-53.4-165.7173.83112.8V35 A36 G37 K43V35-R39 HydrophobicContact CG1-CG 4.48Å; V35-R39 PolarHBondContact O-N 3.21Å; V35-R39 VanDerWaalsContact O-N 3.11Å; A36-R39 PolarHBondContact O-N 3.09Å; G37-R39 VanDerWaalsContact C-N 3.3Å; G37-R39 PolarHBondContact O-N 2.88Å; R39-K43 WeakPolarHBondContact O-CB 3.48Å; R39-K43 PolarHBondContact O-N 3.03Å; R39-K43 VanDerWaalsContact O-N 3.1Å
40L97.6Very high96Very high26 Ų2657.5 Ų57.514%0.13628%0.281CS..Hα-helixtrans-64.7-48175.5-169.6160.5000110.8A19 I20 A23 A36 G37 I38 Q42 K43 Y44 Y45A19-L40 HydrophobicContact CB-CB 4.18Å; A19-L40 HydrophobicContact CB-CD1 3.76Å; I20-L40 HydrophobicContact CB-CD1 4.38Å; I20-L40 HydrophobicContact CG1-CD1 3.73Å; A23-L40 HydrophobicContact CB-CB 4.47Å; A23-L40 HydrophobicContact CB-CD1 4.36Å; A23-L40 HydrophobicContact CB-CD2 3.79Å; A23-L40 HydrophobicContact CB-CG 4.43Å; A36-L40 PolarHBondContact O-N 2.95Å; A36-L40 VanDerWaalsContact O-N 3.08Å; G37-L40 WeakPolarHBondContact O-CB 3.13Å; G37-L40 PolarHBondContact O-N 2.57Å; G37-L40 VanDerWaalsContact O-N 3.1Å; I38-L40 VanDerWaalsContact C-N 3.32Å; I38-L40 PolarHBondContact O-N 2.98Å; L40-Q42 VanDerWaalsContact C-N 3.33Å; L40-Q42 PolarHBondContact O-N 3.16Å; L40-K43 PolarHBondContact O-N 2.92Å; L40-K43 VanDerWaalsContact O-N 3.15Å; L40-Y44 HydrophobicContact CD2-CD2 4.01Å; L40-Y44 HydrophobicContact CG-CD2 3.84Å; L40-Y44 HydrophobicContact CG-CE2 4.31Å; L40-Y44 WeakPolarHBondContact O-CD2 3.49Å; L40-Y44 PolarHBondContact O-N 3.42Å; L40-Y45 HydrophobicContact CD2-CD2 3.91Å; L40-Y45 HydrophobicContact CD2-CE2 3.68Å
41C98.2Very high96.1Very high0 Ų052.4 Ų52.40%026%0.262CS..Hα-helixtrans-61.8-38.7177.9-66.40000112.8G37 I38 K43 Y45 S46 C47 A50 L281G37-C41 PolarHBondContact O-N 2.99Å; G37-C41 PolarHBondContact O-SG 3.25Å; G37-C41 VanDerWaalsContact O-SG 3.38Å; I38-C41 PolarHBondContact O-N 2.92Å; C41-K43 VanDerWaalsContact C-N 3.34Å; C41-Y45 CarbonylContact O-C 3.58Å; C41-Y45 VanDerWaalsContact O-C 3.31Å; C41-Y45 WeakPolarHBondContact O-CA 3.42Å; C41-Y45 PolarHBondContact O-N 3.11Å; C41-S46 PolarHBondContact O-N 2.79Å; C41-C47 HydrophobicContact CB-CB 4.29Å; C41-C47 PolarHBondContact O-N 3.28Å; C41-A50 HydrophobicContact CB-CB 3.58Å; C41-L281 HydrophobicContact CB-CD2 4.08Å
42Q97.4Very high96.1Very high61 Ų6158.4 Ų58.429%0.28528%0.284SS..Hα-helixtrans-59.7-45.1172.6-76.4174.9-16.500111.7I38 L40 C47 P48I38-Q42 WeakPolarHBondContact O-CG 3.42Å; I38-Q42 PolarHBondContact O-N 3.17Å; L40-Q42 VanDerWaalsContact C-N 3.33Å; L40-Q42 PolarHBondContact O-N 3.16Å; Q42-C47 VanDerWaalsContact CA-O 3.3Å; Q42-C47 WeakPolarHBondContact CA-O 3.46Å; Q42-C47 WeakPolarHBondContact CG-O 3.45Å; Q42-C47 PolarHBondContact N-O 3.21Å; Q42-P48 PolarHBondContact NE2-O 3.15Å
43K97.4Very high96.2Very high151 Ų15161.5 Ų61.566%0.65731%0.306SS*.Hα-helixtrans-77.2-39.9-173.2-175.9173.3179-174.10113.8R39 L40 C41R39-K43 WeakPolarHBondContact O-CB 3.48Å; R39-K43 PolarHBondContact O-N 3.03Å; R39-K43 VanDerWaalsContact O-N 3.1Å; L40-K43 PolarHBondContact O-N 2.92Å; L40-K43 VanDerWaalsContact O-N 3.15Å; C41-K43 VanDerWaalsContact C-N 3.34Å
44Y97.9Very high96.3Very high134 Ų13462.2 Ų62.253%0.52531%0.312SS..Hα-helixtrans-115.6-9.8-168.2-60.4-71.4000114.7L40L40-Y44 HydrophobicContact CD2-CD2 4.01Å; L40-Y44 HydrophobicContact CG-CD2 3.84Å; L40-Y44 HydrophobicContact CG-CE2 4.31Å; L40-Y44 WeakPolarHBondContact O-CD2 3.49Å; L40-Y44 PolarHBondContact O-N 3.42Å
45Y98.2Very high96.5Very high91 Ų9164.5 Ų64.536%0.35733%0.326SS..SBendtrans-134.622.2-174.7-63.7-71.8000112.8L40 C41 C47 Y279 S280 L281 I284L40-Y45 HydrophobicContact CD2-CD2 3.91Å; L40-Y45 HydrophobicContact CD2-CE2 3.68Å; C41-Y45 CarbonylContact O-C 3.58Å; C41-Y45 VanDerWaalsContact O-C 3.31Å; C41-Y45 WeakPolarHBondContact O-CA 3.42Å; C41-Y45 PolarHBondContact O-N 3.11Å; Y45-C47 PolarHBondContact O-N 3.18Å; Y45-Y279 WeakPolarHBondContact CD1-O 3.16Å; Y45-S280 CarbonylContact O-C 3.31Å; Y45-S280 WeakPolarHBondContact O-CA 3.42Å; Y45-L281 PolarHBondContact O-N 2.95Å; Y45-I284 HydrophobicContact CD1-CD1 3.49Å; Y45-I284 VanDerWaalsContact CD1-CD1 3.49Å; Y45-I284 HydrophobicContact CE1-CD1 3.59Å; Y45-I284 HydrophobicContact CG-CD1 4.39Å
46S96.9Very high96.7Very high89 Ų8962.8 Ų62.862%0.62232%0.322SS*.  trans47.837.6173.4-58.50000114.6C41C41-S46 PolarHBondContact O-N 2.79Å
47C97.3Very high96.8Very high5 Ų562.1 Ų62.13%0.03432%0.317CS..  trans-114.8103.5-177.2-172.30000110.9C41 Q42 Y45 M49 L281C41-C47 HydrophobicContact CB-CB 4.29Å; C41-C47 PolarHBondContact O-N 3.28Å; Q42-C47 VanDerWaalsContact CA-O 3.3Å; Q42-C47 WeakPolarHBondContact CA-O 3.46Å; Q42-C47 WeakPolarHBondContact CG-O 3.45Å; Q42-C47 PolarHBondContact N-O 3.21Å; Y45-C47 PolarHBondContact O-N 3.18Å; C47-M49 VanDerWaalsContact C-N 3.26Å; C47-M49 PolarHBondContact O-N 3.31Å; C47-L281 HydrophobicContact CB-CB 3.74Å; C47-L281 HydrophobicContact CB-CD2 4.06Å
48P96.2Very high96.9Very high104 Ų10465.2 Ų65.268%0.67533%0.331SS*.SBendtrans-59-33.7-178-26.835000114.1Q42Q42-P48 PolarHBondContact NE2-O 3.15Å
49M97.3Very high96.9Very high93 Ų9367.4 Ų67.446%0.45834%0.341SS..  trans-145.399.1177.2-168.758.865.100110.9I38 C47 G51 Y52I38-M49 HydrophobicContact CG2-SD 4.13Å; C47-M49 VanDerWaalsContact C-N 3.26Å; C47-M49 PolarHBondContact O-N 3.31Å; M49-G51 VanDerWaalsContact SD-O 3.38Å; M49-Y52 HydrophobicContact CG-CD1 4.41Å; M49-Y52 HydrophobicContact CG-CE1 3.84Å
50A97.1Very high96.9Very high0 Ų062.7 Ų62.70%033%0.332CS..  trans-81.8-29.5-176.200000113.3L26 C41 L281 R285L26-A50 HydrophobicContact CD1-CB 3.81Å; C41-A50 HydrophobicContact CB-CB 3.58Å; A50-L281 HydrophobicContact CB-CD2 3.55Å; A50-R285 PolarHBondContact O-NH2 3.39Å
51G96.5Very high96.9Very high1 Ų164.3 Ų64.31%0.0134%0.343CS..  trans-150.1167.8-175.200000113R30 M49R30-G51 CarbonylContact O-C 3.58Å; R30-G51 VanDerWaalsContact O-CA 3.27Å; R30-G51 WeakPolarHBondContact O-CA 3.31Å; M49-G51 VanDerWaalsContact SD-O 3.38Å
52Y96.5Very high96.9Very high130 Ų13064.3 Ų64.351%0.5134%0.343SS..BIsolated β-bridgetrans-133.5157.2-175.7-54.1-87.5000109.9R30 G31 T32 M49R30-Y52 HydrophobicContact CB-CD2 4.28Å; R30-Y52 PolarHBondContact O-N 3.26Å; G31-Y52 WeakPolarHBondContact CA-O 3.43Å; T32-Y52 PolarHBondContact N-O 2.88Å; M49-Y52 HydrophobicContact CG-CD1 4.41Å; M49-Y52 HydrophobicContact CG-CE1 3.84Å
53S95.7Very high96.9Very high69 Ų6964 Ų6448%0.48335%0.346SS..  trans-138.5177.7170-174.10000109.6T32 D33T32-S53 WeakPolarHBondContact O-CB 3.46Å; D33-S53 VanDerWaalsContact OD1-CB 3.27Å; D33-S53 WeakPolarHBondContact OD1-CB 3.25Å; D33-S53 PolarHBondContact OD1-OG 2.78Å
54V94.9Very high96.9Very high65 Ų6560.9 Ų60.939%0.39434%0.343SS..  trans-128.7155177.9-600000108.9A56 T85V54-A56 PolarHBondContact O-N 3.43Å; V54-T85 HydrophobicContact CB-CG2 4.45Å; V54-T85 HydrophobicContact CG1-CG2 4.2Å; V54-T85 HydrophobicContact CG2-CG2 4.32Å
55P96.9Very high97Very high48 Ų4859.2 Ų59.231%0.31234%0.335SS..  trans-50.1130.1167.6-27.635.6000111.4Y81 V86 S87P55-Y81 HydrophobicContact CB-CD1 3.58Å; P55-Y81 HydrophobicContact CB-CD2 3.91Å; P55-Y81 HydrophobicContact CB-CE1 3.56Å; P55-Y81 HydrophobicContact CB-CE2 3.91Å; P55-Y81 HydrophobicContact CB-CG 3.74Å; P55-Y81 HydrophobicContact CG-CD1 3.39Å; P55-Y81 HydrophobicContact CG-CE1 3.49Å; P55-Y81 VanDerWaalsContact CG-CE1 3.49Å; P55-Y81 HydrophobicContact CG-CG 3.99Å; P55-V86 HydrophobicContact CB-CG2 4.28Å; P55-V86 WeakPolarHBondContact O-CA 3.36Å; P55-S87 PolarHBondContact O-N 3.34Å
56A96.5Very high96.8Very high54 Ų5460.3 Ų60.345%0.44635%0.348SS..BIsolated β-bridgetrans-142.6139.6-178.900000110.7V54 S87V54-A56 PolarHBondContact O-N 3.43Å; A56-S87 CarbonylContact C-O 3.59Å; A56-S87 VanDerWaalsContact CA-O 3.24Å; A56-S87 WeakPolarHBondContact CA-O 3.34Å
57A96.8Very high96.8Very high5 Ų562.4 Ų62.44%0.04135%0.345CS..  trans-82.1149.5170.700000111.7T61 I62 I77 S87 V88 V89 R123A57-T61 WeakPolarHBondContact CB-OG1 3.47Å; A57-I62 HydrophobicContact CB-CD1 3.87Å; A57-I62 HydrophobicContact CB-CG1 4.42Å; A57-I77 HydrophobicContact CB-CD1 3.69Å; A57-S87 PolarHBondContact N-O 3.4Å; A57-V88 HydrophobicContact CB-CG1 4.4Å; A57-V89 HydrophobicContact CB-CG1 4.33Å; A57-R123 PolarHBondContact O-NH1 2.88Å
58E95.8Very high96.8Very high65 Ų6569.4 Ų69.430%0.30438%0.382SS..  trans-114.4164.3161.960.2166.4-145.500109.4R10 S60 T61R10-E58 IonicContact CZ-OE2 3.81Å; R10-E58 IonicContact NH1-OE2 2.72Å; R10-E58 IonicContact NH2-OE2 2.72Å; R10-E58 PolarHBondContact NH2-OE2 2.92Å; E58-S60 WeakPolarHBondContact CG-OG 3.17Å; E58-S60 PolarHBondContact O-N 3.32Å; E58-S60 VanDerWaalsContact O-N 3.1Å; E58-S60 PolarHBondContact OE1-OG 2.9Å; E58-T61 HydrophobicContact CG-CG2 4.2Å; E58-T61 PolarHBondContact N-OG1 3.49Å; E58-T61 PolarHBondContact O-N 3.22Å; E58-T61 PolarHBondContact O-OG1 3.19Å
59H96.6Very high96.9Very high66 Ų6668.6 Ų68.631%0.30637%0.369SS..Hα-helixtrans-52.7-38.9-175.5-64.493.9000112.5T61 I62 T63 V89 D91 D125H59-T61 VanDerWaalsContact C-N 3.25Å; H59-T61 PolarHBondContact O-N 3.26Å; H59-I62 PolarHBondContact O-N 3.42Å; H59-T63 WeakPolarHBondContact O-CG2 3.24Å; H59-T63 PolarHBondContact O-N 3.4Å; H59-T63 PolarHBondContact O-OG1 2.89Å; H59-V89 VanDerWaalsContact NE2-CG2 3.34Å; H59-V89 WeakPolarHBondContact NE2-CG2 3.31Å; H59-D91 IonicContact CD2-OD1 3.58Å; H59-D91 IonicContact CE1-OD1 2.85Å; H59-D91 IonicContact NE2-OD1 3.64Å; H59-D91 PolarHBondContact NE2-OD1 3.45Å; H59-D125 IonicContact CE1-OD2 2.87Å; H59-D125 PolarHBondContact CE1-OD2 2.84Å
60S97.1Very high97Very high59 Ų5964.5 Ų64.541%0.41335%0.349SS..Hα-helixtrans-55.5-39.2179.4750000113.2E58 I62 S64E58-S60 WeakPolarHBondContact CG-OG 3.17Å; E58-S60 PolarHBondContact O-N 3.32Å; E58-S60 VanDerWaalsContact O-N 3.1Å; E58-S60 PolarHBondContact OE1-OG 2.9Å; S60-I62 VanDerWaalsContact C-N 3.29Å; S60-I62 PolarHBondContact O-N 3.25Å; S60-S64 VanDerWaalsContact O-CB 3.25Å; S60-S64 WeakPolarHBondContact O-CB 3.32Å; S60-S64 PolarHBondContact O-N 2.97Å; S60-S64 VanDerWaalsContact O-N 3.09Å; S60-S64 PolarHBondContact O-OG 2.89Å
61T97.8Very high97.1Very high60 Ų6064.9 Ų64.937%0.36835%0.352SS..Hα-helixtrans-74.5-19.2-179.661.60000113.4A57 E58 H59A57-T61 WeakPolarHBondContact CB-OG1 3.47Å; E58-T61 HydrophobicContact CG-CG2 4.2Å; E58-T61 PolarHBondContact N-OG1 3.49Å; E58-T61 PolarHBondContact O-N 3.22Å; E58-T61 PolarHBondContact O-OG1 3.19Å; H59-T61 VanDerWaalsContact C-N 3.25Å; H59-T61 PolarHBondContact O-N 3.26Å
62I98.1Very high97.2Very high0 Ų067.8 Ų67.80%037%0.368CS..Hα-helixtrans-89.8-54.2174.3-52.3-49000109.3A57 H59 S60 S64 W65 E70 A73 Y74 I77 V88 V89 S92A57-I62 HydrophobicContact CB-CD1 3.87Å; A57-I62 HydrophobicContact CB-CG1 4.42Å; H59-I62 PolarHBondContact O-N 3.42Å; S60-I62 VanDerWaalsContact C-N 3.29Å; S60-I62 PolarHBondContact O-N 3.25Å; I62-S64 PolarHBondContact O-N 3.47Å; I62-W65 PolarHBondContact O-N 3.2Å; I62-W65 VanDerWaalsContact O-N 3.17Å; I62-E70 HydrophobicContact CG2-CG 3.96Å; I62-A73 HydrophobicContact CD1-CB 4.38Å; I62-A73 HydrophobicContact CG2-CB 4.32Å; I62-Y74 HydrophobicContact CD1-CD1 3.85Å; I62-Y74 HydrophobicContact CD1-CE1 3.85Å; I62-Y74 HydrophobicContact CG1-CE1 4.14Å; I62-Y74 HydrophobicContact CG2-CD1 4.35Å; I62-Y74 HydrophobicContact CG2-CE1 3.65Å; I62-I77 HydrophobicContact CD1-CD1 3.44Å; I62-I77 VanDerWaalsContact CD1-CD1 3.44Å; I62-V88 HydrophobicContact CD1-CG1 4.24Å; I62-V89 HydrophobicContact CG1-CG1 3.82Å; I62-S92 WeakPolarHBondContact CG2-OG 3.47Å
63T97.8Very high97.3Very high56 Ų5661.6 Ų61.634%0.34434%0.344SS..Hα-helixtrans-69.7-16.6-172.961.40000113.3H59 W65 D66H59-T63 WeakPolarHBondContact O-CG2 3.24Å; H59-T63 PolarHBondContact O-N 3.4Å; H59-T63 PolarHBondContact O-OG1 2.89Å; T63-W65 PolarHBondContact O-N 3.18Å; T63-D66 PolarHBondContact O-N 3.3Å
64S98Very high97.4Very high85 Ų8558.3 Ų58.359%0.59432%0.321SS*.THydrogen-bonded Turntrans-66.6-10.7173.565.20000114S60 I62S60-S64 VanDerWaalsContact O-CB 3.25Å; S60-S64 WeakPolarHBondContact O-CB 3.32Å; S60-S64 PolarHBondContact O-N 2.97Å; S60-S64 VanDerWaalsContact O-N 3.09Å; S60-S64 PolarHBondContact O-OG 2.89Å; I62-S64 PolarHBondContact O-N 3.47Å
65W98.1Very high97.6Very high98 Ų9858.7 Ų58.737%0.37132%0.315SS..THydrogen-bonded Turntrans-93.4-4.8175.9-70.672.9000112.9I62 T63 H69 D72 A73 N76I62-W65 PolarHBondContact O-N 3.2Å; I62-W65 VanDerWaalsContact O-N 3.17Å; T63-W65 PolarHBondContact O-N 3.18Å; W65-H69 HydrophobicContact CB-CB 4.01Å; W65-H69 VanDerWaalsContact O-CB 3.26Å; W65-H69 WeakPolarHBondContact O-CB 3.47Å; W65-H69 PolarHBondContact O-CD2 2.87Å; W65-D72 HydrophobicContact CE3-CB 3.86Å; W65-D72 HydrophobicContact CZ3-CB 3.93Å; W65-A73 HydrophobicContact CB-CB 4.04Å; W65-A73 HydrophobicContact CD2-CB 4.15Å; W65-A73 HydrophobicContact CG-CB 3.66Å; W65-N76 HydrophobicContact CH2-CB 4.06Å; W65-N76 HydrophobicContact CZ2-CB 3.85Å
66D95.6Very high97.6Very high115 Ų11558.8 Ų58.862%0.61531%0.313SS*.  trans69.2161.2-165.9-56.1-49.6000114.1T63 D68 H69T63-D66 PolarHBondContact O-N 3.3Å; D66-D68 VanDerWaalsContact C-N 3.32Å; D66-D68 PolarHBondContact O-N 3.19Å; D66-H69 PolarHBondContact O-N 2.9Å; D66-H69 VanDerWaalsContact O-N 3.17Å
67K97.2Very high97.7Very high133 Ų13357 Ų5758%0.57830%0.296SS*.G310 helixtrans-60.1-39.6-172.7-178.3173.9179.5179.60113.3H69 E70 Y93K67-H69 PolarHBondContact O-N 2.78Å; K67-E70 PolarHBondContact O-N 3.3Å; K67-Y93 VanDerWaalsContact CA-CZ 3.43Å; K67-Y93 WeakPolarHBondContact CA-OH 3.25Å; K67-Y93 HydrophobicContact CB-CD1 4.13Å; K67-Y93 HydrophobicContact CB-CD2 4.38Å; K67-Y93 HydrophobicContact CB-CE1 3.7Å; K67-Y93 HydrophobicContact CB-CE2 4.01Å; K67-Y93 HydrophobicContact CB-CG 4.44Å; K67-Y93 HydrophobicContact CD-CD1 3.81Å; K67-Y93 HydrophobicContact CD-CE1 4.19Å; K67-Y93 HydrophobicContact CD-CG 4.06Å; K67-Y93 HydrophobicContact CG-CD1 3.77Å; K67-Y93 HydrophobicContact CG-CD2 3.89Å; K67-Y93 HydrophobicContact CG-CE1 3.89Å; K67-Y93 HydrophobicContact CG-CE2 4.03Å; K67-Y93 HydrophobicContact CG-CG 3.76Å; K67-Y93 PolarHBondContact N-OH 2.84Å
68D97.4Very high97.7Very high151 Ų15157.2 Ų57.281%0.80730%0.296SS*.G310 helixtrans-71.5-14.2-176.3-63.5-24.2000112.6D66D66-D68 VanDerWaalsContact C-N 3.32Å; D66-D68 PolarHBondContact O-N 3.19Å
69H98Very high97.7Very high87 Ų8759.5 Ų59.540%0.40331%0.307SS..G310 helixtrans-114.721.9-179-61.5-72.8000113.1W65 D66 K67 A71 D72 A73W65-H69 HydrophobicContact CB-CB 4.01Å; W65-H69 VanDerWaalsContact O-CB 3.26Å; W65-H69 WeakPolarHBondContact O-CB 3.47Å; W65-H69 PolarHBondContact O-CD2 2.87Å; D66-H69 PolarHBondContact O-N 2.9Å; D66-H69 VanDerWaalsContact O-N 3.17Å; K67-H69 PolarHBondContact O-N 2.78Å; H69-A71 PolarHBondContact O-N 2.83Å; H69-D72 HydrophobicContact CB-CB 4.18Å; H69-D72 IonicContact CE1-OD2 3.96Å; H69-D72 IonicContact CG-OD2 3.99Å; H69-D72 IonicContact ND1-OD2 3.92Å; H69-D72 PolarHBondContact ND1-OD2 3.02Å; H69-D72 WeakPolarHBondContact O-CB 3.29Å; H69-D72 PolarHBondContact O-N 2.71Å; H69-A73 PolarHBondContact O-N 2.91Å
70E98.4Very high97.7Very high7 Ų762.3 Ų62.33%0.03332%0.32CS..Hα-helixtrans-56.2-39.5176.5-179169.3-138.400112.1I62 K67 D72 A73 Y74 Y93 S98 I102I62-E70 HydrophobicContact CG2-CG 3.96Å; K67-E70 PolarHBondContact O-N 3.3Å; E70-D72 VanDerWaalsContact C-N 3.31Å; E70-D72 PolarHBondContact O-N 2.92Å; E70-A73 WeakPolarHBondContact O-CB 3.42Å; E70-A73 PolarHBondContact O-N 2.84Å; E70-Y74 HydrophobicContact CG-CD1 4.42Å; E70-Y74 HydrophobicContact CG-CE1 3.7Å; E70-Y74 HydrophobicContact CG-CE2 3.98Å; E70-Y74 VanDerWaalsContact CG-CZ 3.42Å; E70-Y74 WeakPolarHBondContact CG-OH 3.33Å; E70-Y74 WeakPolarHBondContact O-CD1 3.48Å; E70-Y74 PolarHBondContact O-N 2.93Å; E70-Y74 VanDerWaalsContact O-N 3.08Å; E70-Y74 PolarHBondContact OE1-OH 2.93Å; E70-Y93 HydrophobicContact CB-CD2 4.34Å; E70-Y93 HydrophobicContact CB-CE2 4.21Å; E70-Y93 HydrophobicContact CG-CD2 4.38Å; E70-Y93 HydrophobicContact CG-CE2 4.45Å; E70-Y93 WeakPolarHBondContact OE2-CD2 3.24Å; E70-S98 PolarHBondContact OE2-OG 2.96Å; E70-I102 HydrophobicContact CB-CD1 4.28Å; E70-I102 HydrophobicContact CG-CD1 4.02Å
71A98.5Very high97.6Very high8 Ų864.8 Ų64.87%0.06632%0.321CS..Hα-helixtrans-65.1-34.1175.800000112.8H69 R75 I102 E106H69-A71 PolarHBondContact O-N 2.83Å; A71-R75 WeakPolarHBondContact O-CB 3.44Å; A71-R75 PolarHBondContact O-N 3.26Å; A71-I102 HydrophobicContact CB-CD1 4.18Å; A71-I102 HydrophobicContact CB-CG1 4.24Å; A71-I102 HydrophobicContact CB-CG2 3.77Å; A71-E106 WeakPolarHBondContact CB-OE2 3.48Å
72D98.6Very high97.4Very high62 Ų6265.4 Ų65.433%0.33233%0.326SS..Hα-helixtrans-71.1-39176.9-62.6-38.3000111W65 H69 E70 Y74 R75 N76W65-D72 HydrophobicContact CE3-CB 3.86Å; W65-D72 HydrophobicContact CZ3-CB 3.93Å; H69-D72 HydrophobicContact CB-CB 4.18Å; H69-D72 IonicContact CE1-OD2 3.96Å; H69-D72 IonicContact CG-OD2 3.99Å; H69-D72 IonicContact ND1-OD2 3.92Å; H69-D72 PolarHBondContact ND1-OD2 3.02Å; H69-D72 WeakPolarHBondContact O-CB 3.29Å; H69-D72 PolarHBondContact O-N 2.71Å; E70-D72 VanDerWaalsContact C-N 3.31Å; E70-D72 PolarHBondContact O-N 2.92Å; D72-Y74 PolarHBondContact O-N 2.7Å; D72-R75 PolarHBondContact O-N 3.25Å; D72-N76 WeakPolarHBondContact O-CB 3.32Å; D72-N76 PolarHBondContact O-N 3.19Å
73A98.6Very high97.3Very high1 Ų170.2 Ų70.21%0.00836%0.355CS..Hα-helixtrans-59.4-47.6173.100000111.4I62 W65 H69 E70 N76 I77I62-A73 HydrophobicContact CD1-CB 4.38Å; I62-A73 HydrophobicContact CG2-CB 4.32Å; W65-A73 HydrophobicContact CB-CB 4.04Å; W65-A73 HydrophobicContact CD2-CB 4.15Å; W65-A73 HydrophobicContact CG-CB 3.66Å; H69-A73 PolarHBondContact O-N 2.91Å; E70-A73 WeakPolarHBondContact O-CB 3.42Å; E70-A73 PolarHBondContact O-N 2.84Å; A73-N76 PolarHBondContact O-N 2.97Å; A73-I77 WeakPolarHBondContact O-CD1 3.26Å; A73-I77 WeakPolarHBondContact O-CG1 3.43Å; A73-I77 PolarHBondContact O-N 3.44Å; A73-I77 VanDerWaalsContact O-N 3.08Å
74Y98.6Very high97.2Very high0 Ų069.2 Ų69.20%036%0.356CS..Hα-helixtrans-62.5-44.8176.9-66-0.3000111.5I62 E70 D72 N76 I77 L78 V88 S90 S98 I102 W103 L107I62-Y74 HydrophobicContact CD1-CD1 3.85Å; I62-Y74 HydrophobicContact CD1-CE1 3.85Å; I62-Y74 HydrophobicContact CG1-CE1 4.14Å; I62-Y74 HydrophobicContact CG2-CD1 4.35Å; I62-Y74 HydrophobicContact CG2-CE1 3.65Å; E70-Y74 HydrophobicContact CG-CD1 4.42Å; E70-Y74 HydrophobicContact CG-CE1 3.7Å; E70-Y74 HydrophobicContact CG-CE2 3.98Å; E70-Y74 VanDerWaalsContact CG-CZ 3.42Å; E70-Y74 WeakPolarHBondContact CG-OH 3.33Å; E70-Y74 WeakPolarHBondContact O-CD1 3.48Å; E70-Y74 PolarHBondContact O-N 2.93Å; E70-Y74 VanDerWaalsContact O-N 3.08Å; E70-Y74 PolarHBondContact OE1-OH 2.93Å; D72-Y74 PolarHBondContact O-N 2.7Å; Y74-N76 PolarHBondContact O-N 3.09Å; Y74-I77 PolarHBondContact O-N 3.08Å; Y74-L78 WeakPolarHBondContact O-CG 3.33Å; Y74-L78 PolarHBondContact O-N 2.89Å; Y74-L78 VanDerWaalsContact O-N 3.09Å; Y74-V88 HydrophobicContact CD1-CG1 3.62Å; Y74-V88 HydrophobicContact CE1-CG1 3.89Å; Y74-V88 HydrophobicContact CG-CG1 4.15Å; Y74-S90 VanDerWaalsContact OH-CA 3.3Å; Y74-S90 WeakPolarHBondContact OH-CA 3.39Å; Y74-S98 PolarHBondContact OH-OG 2.78Å; Y74-I102 HydrophobicContact CD2-CB 4.43Å; Y74-I102 HydrophobicContact CD2-CD1 4.41Å; Y74-I102 HydrophobicContact CD2-CG2 3.64Å; Y74-I102 HydrophobicContact CE2-CB 4.49Å; Y74-I102 HydrophobicContact CE2-CD1 4.03Å; Y74-I102 HydrophobicContact CE2-CG2 4.16Å; Y74-W103 HydrophobicContact CD1-CZ2 4.34Å; Y74-W103 HydrophobicContact CD2-CD2 4.36Å; Y74-W103 AromaticContact CD2-CE2 3.54Å; Y74-W103 AromaticContact CD2-CH2 3.99Å; Y74-W103 HydrophobicContact CD2-CH2 3.99Å; Y74-W103 AromaticContact CD2-CZ2 3.31Å; Y74-W103 HydrophobicContact CD2-CZ2 3.31Å; Y74-W103 AromaticContact CD2-NE1 3.82Å; Y74-W103 AromaticContact CE2-CE2 3.79Å; Y74-W103 AromaticContact CE2-CZ2 3.84Å; Y74-W103 HydrophobicContact CE2-CZ2 3.84Å; Y74-W103 AromaticContact CE2-NE1 3.56Å; Y74-W103 HydrophobicContact CG-CH2 4.03Å; Y74-W103 AromaticContact CG-CZ2 3.62Å; Y74-W103 HydrophobicContact CG-CZ2 3.62Å; Y74-L107 VanDerWaalsContact CB-CD1 3.4Å; Y74-L107 HydrophobicContact CD2-CD1 4.35Å; Y74-L107 HydrophobicContact CG-CD1 4.43Å
75R98.4Very high97.1Very high72 Ų7268 Ų6827%0.27235%0.345SS..Hα-helixtrans-56.8-50.5175.8-178.7-176-54.9-71.6-2.5111.3A71 D72 I77 L78 E79 L107 L110A71-R75 WeakPolarHBondContact O-CB 3.44Å; A71-R75 PolarHBondContact O-N 3.26Å; D72-R75 PolarHBondContact O-N 3.25Å; R75-I77 VanDerWaalsContact C-N 3.28Å; R75-I77 PolarHBondContact O-N 3.38Å; R75-L78 PolarHBondContact O-N 2.72Å; R75-L78 VanDerWaalsContact O-N 3.08Å; R75-E79 HydrophobicContact CG-CG 4.44Å; R75-E79 WeakPolarHBondContact CG-OE1 3.39Å; R75-E79 WeakPolarHBondContact O-CG 3.38Å; R75-E79 PolarHBondContact O-N 2.86Å; R75-L107 HydrophobicContact CB-CD2 3.94Å; R75-L107 HydrophobicContact CG-CD2 4.41Å; R75-L107 VanDerWaalsContact CZ-CD2 3.4Å; R75-L107 VanDerWaalsContact NH2-CD2 3.28Å; R75-L110 HydrophobicContact CG-CD2 3.95Å
76N98.4Very high97.1Very high50 Ų5063.3 Ų63.327%0.26733%0.328SS..Hα-helixtrans-56.7-43.2179173.566.1000111.2W65 D72 A73 Y74 L78 E79 Q80W65-N76 HydrophobicContact CH2-CB 4.06Å; W65-N76 HydrophobicContact CZ2-CB 3.85Å; D72-N76 WeakPolarHBondContact O-CB 3.32Å; D72-N76 PolarHBondContact O-N 3.19Å; A73-N76 PolarHBondContact O-N 2.97Å; Y74-N76 PolarHBondContact O-N 3.09Å; N76-L78 PolarHBondContact O-N 3.48Å; N76-E79 PolarHBondContact O-N 3.17Å; N76-Q80 VanDerWaalsContact O-CG 3.3Å; N76-Q80 WeakPolarHBondContact O-CG 2.99Å; N76-Q80 PolarHBondContact O-N 3.38Å
77I97.8Very high97.2Very high17 Ų1758.3 Ų58.39%0.08730%0.301CS..Hα-helixtrans-60.5-44.9176.2-68.5158.5000111.6A57 I62 A73 Y74 R75 E79 Q80 Y81 V86 V88A57-I77 HydrophobicContact CB-CD1 3.69Å; I62-I77 HydrophobicContact CD1-CD1 3.44Å; I62-I77 VanDerWaalsContact CD1-CD1 3.44Å; A73-I77 WeakPolarHBondContact O-CD1 3.26Å; A73-I77 WeakPolarHBondContact O-CG1 3.43Å; A73-I77 PolarHBondContact O-N 3.44Å; A73-I77 VanDerWaalsContact O-N 3.08Å; Y74-I77 PolarHBondContact O-N 3.08Å; R75-I77 VanDerWaalsContact C-N 3.28Å; R75-I77 PolarHBondContact O-N 3.38Å; I77-E79 VanDerWaalsContact C-N 3.26Å; I77-E79 PolarHBondContact O-N 3.16Å; I77-Q80 PolarHBondContact O-N 3.33Å; I77-Y81 HydrophobicContact CG2-CD2 4.23Å; I77-Y81 WeakPolarHBondContact O-CD2 3.43Å; I77-Y81 PolarHBondContact O-N 3.32Å; I77-V86 HydrophobicContact CG2-CG2 3.54Å; I77-V88 HydrophobicContact CD1-CG1 4.19Å; I77-V88 HydrophobicContact CG2-CG2 4Å
78L96.7Very high97.2Very high9 Ų952 Ų525%0.04727%0.274CS..Hα-helixtrans-63.8-33.5177.8-62.3-176.3000112.5Y74 R75 N76 Y81 P82 V86 W103 L110 V120Y74-L78 WeakPolarHBondContact O-CG 3.33Å; Y74-L78 PolarHBondContact O-N 2.89Å; Y74-L78 VanDerWaalsContact O-N 3.09Å; R75-L78 PolarHBondContact O-N 2.72Å; R75-L78 VanDerWaalsContact O-N 3.08Å; N76-L78 PolarHBondContact O-N 3.48Å; L78-Y81 CarbonylContact O-C 3.52Å; L78-Y81 VanDerWaalsContact O-C 3.3Å; L78-P82 WeakPolarHBondContact O-CA 3.34Å; L78-V86 HydrophobicContact CD2-CG1 3.89Å; L78-W103 HydrophobicContact CD1-CZ3 4.03Å; L78-W103 HydrophobicContact CD2-CZ3 4.43Å; L78-W103 HydrophobicContact CG-CZ3 4.49Å; L78-L110 HydrophobicContact CB-CD2 4.35Å; L78-L110 HydrophobicContact CD1-CB 3.72Å; L78-L110 HydrophobicContact CD1-CD2 4.09Å; L78-V120 HydrophobicContact CD2-CG2 3.6Å
79E95.9Very high97.3Very high113 Ų11344.8 Ų44.853%0.52824%0.235SC..Hα-helixtrans-76.4-35.2178.9-71.6174.1177.200112.7R75 N76 I77R75-E79 HydrophobicContact CG-CG 4.44Å; R75-E79 WeakPolarHBondContact CG-OE1 3.39Å; R75-E79 WeakPolarHBondContact O-CG 3.38Å; R75-E79 PolarHBondContact O-N 2.86Å; N76-E79 PolarHBondContact O-N 3.17Å; I77-E79 VanDerWaalsContact C-N 3.26Å; I77-E79 PolarHBondContact O-N 3.16Å
80Q96.9Very high97.3Very high126 Ų12640.6 Ų40.659%0.58922%0.216SC*.Hα-helixtrans-71.7-30.4173.5-66.4-56.8-44.400112.5N76 I77 P82N76-Q80 VanDerWaalsContact O-CG 3.3Å; N76-Q80 WeakPolarHBondContact O-CG 2.99Å; N76-Q80 PolarHBondContact O-N 3.38Å; I77-Q80 PolarHBondContact O-N 3.33Å; Q80-P82 VanDerWaalsContact O-CD 3.31Å; Q80-P82 WeakPolarHBondContact O-CD 3.42Å
81Y95.6Very high97.2Very high111 Ų11141 Ų4144%0.43522%0.218SC..SBendtrans-120.466.4178.8-57.4-74.3000111.3P55 I77 L78 V83 V86 R114P55-Y81 HydrophobicContact CB-CD1 3.58Å; P55-Y81 HydrophobicContact CB-CD2 3.91Å; P55-Y81 HydrophobicContact CB-CE1 3.56Å; P55-Y81 HydrophobicContact CB-CE2 3.91Å; P55-Y81 HydrophobicContact CB-CG 3.74Å; P55-Y81 HydrophobicContact CG-CD1 3.39Å; P55-Y81 HydrophobicContact CG-CE1 3.49Å; P55-Y81 VanDerWaalsContact CG-CE1 3.49Å; P55-Y81 HydrophobicContact CG-CG 3.99Å; I77-Y81 HydrophobicContact CG2-CD2 4.23Å; I77-Y81 WeakPolarHBondContact O-CD2 3.43Å; I77-Y81 PolarHBondContact O-N 3.32Å; L78-Y81 CarbonylContact O-C 3.52Å; L78-Y81 VanDerWaalsContact O-C 3.3Å; Y81-V83 PolarHBondContact O-N 2.97Å; Y81-V86 HydrophobicContact CD2-CG2 4.29Å; Y81-R114 PolarHBondContact O-NH1 3.49Å; Y81-R114 PolarHBondContact O-NH2 3.4Å
82P93.2Very high97.2Very high72 Ų7241.7 Ų41.747%0.46822%0.223SC..  trans-67.3-26.2-17227.9-35.4000112.6L78 Q80 R114 H117L78-P82 WeakPolarHBondContact O-CA 3.34Å; Q80-P82 VanDerWaalsContact O-CD 3.31Å; Q80-P82 WeakPolarHBondContact O-CD 3.42Å; P82-R114 PolarHBondContact O-NH1 2.86Å; P82-H117 PolarHBondContact O-CD2 3.33Å; P82-H117 VanDerWaalsContact O-CD2 3.28Å
83V95.1Very high97.2Very high101 Ų10142.6 Ų42.661%0.61222%0.222SC*.SBendtrans-118.5159.7179.8-59.70000111.4Y81 H117Y81-V83 PolarHBondContact O-N 2.97Å; V83-H117 CarbonylContact C-O 3.6Å; V83-H117 WeakPolarHBondContact CA-O 3.37Å; V83-H117 HydrophobicContact CG1-CB 4.31Å
84G95.2Very high97.1Very high36 Ų3646.4 Ų46.437%0.37124%0.242SC..EExtended strand (participates in β ladder)trans80.6-167.3179.400000113.6R114 H117 G118 C119G84-R114 PolarHBondContact O-NH2 2.86Å; G84-H117 PolarHBondContact N-O 3.46Å; G84-G118 CarbonylContact O-C 3.55Å; G84-G118 WeakPolarHBondContact O-CA 3.38Å; G84-C119 PolarHBondContact O-N 2.9Å
85T96.8Very high97.1Very high58 Ų5847 Ų4736%0.35625%0.246SC..EExtended strand (participates in β ladder)trans-90.9138.3177.7-59.80000109.7V54 C119 V121V54-T85 HydrophobicContact CB-CG2 4.45Å; V54-T85 HydrophobicContact CG1-CG2 4.2Å; V54-T85 HydrophobicContact CG2-CG2 4.32Å; T85-C119 CarbonylContact C-O 3.59Å; T85-C119 WeakPolarHBondContact CA-O 3.49Å; T85-C119 HydrophobicContact CG2-CB 4.35Å; T85-V121 HydrophobicContact CG2-CG2 3.47Å; T85-V121 VanDerWaalsContact CG2-CG2 3.47Å
86V97.6Very high97.1Very high1 Ų147.7 Ų47.71%0.00625%0.249CC..EExtended strand (participates in β ladder)trans-133.8131.317362.70000110.1P55 I77 L78 Y81 V88 C119 V120 V121P55-V86 HydrophobicContact CB-CG2 4.28Å; P55-V86 WeakPolarHBondContact O-CA 3.36Å; I77-V86 HydrophobicContact CG2-CG2 3.54Å; L78-V86 HydrophobicContact CD2-CG1 3.89Å; Y81-V86 HydrophobicContact CD2-CG2 4.29Å; V86-V88 HydrophobicContact CG2-CG2 4.37Å; V86-C119 PolarHBondContact N-O 3.22Å; V86-V120 HydrophobicContact CG1-CG2 4.44Å; V86-V121 PolarHBondContact O-N 3.15Å
87S98Very high97.1Very high9 Ų948.2 Ų48.26%0.06325%0.252CS..EExtended strand (participates in β ladder)trans-99.6130.2176.4-174.40000110.6P55 A56 A57 V121P55-S87 PolarHBondContact O-N 3.34Å; A56-S87 CarbonylContact C-O 3.59Å; A56-S87 VanDerWaalsContact CA-O 3.24Å; A56-S87 WeakPolarHBondContact CA-O 3.34Å; A57-S87 PolarHBondContact N-O 3.4Å; S87-V121 CarbonylContact C-O 3.56Å; S87-V121 VanDerWaalsContact CA-O 3.32Å; S87-V121 WeakPolarHBondContact CA-O 3.44Å
88V98.3Very high97.1Very high0 Ų047.4 Ų47.40%025%0.247CC..EExtended strand (participates in β ladder)trans-124.1116.2-180-169.60000109.9A57 I62 Y74 I77 V86 S90 W103 V121 R123A57-V88 HydrophobicContact CB-CG1 4.4Å; I62-V88 HydrophobicContact CD1-CG1 4.24Å; Y74-V88 HydrophobicContact CD1-CG1 3.62Å; Y74-V88 HydrophobicContact CE1-CG1 3.89Å; Y74-V88 HydrophobicContact CG-CG1 4.15Å; I77-V88 HydrophobicContact CD1-CG1 4.19Å; I77-V88 HydrophobicContact CG2-CG2 4Å; V86-V88 HydrophobicContact CG2-CG2 4.37Å; V88-S90 PolarHBondContact O-N 3.34Å; V88-S90 PolarHBondContact O-OG 3.41Å; V88-W103 HydrophobicContact CB-CH2 4.08Å; V88-W103 HydrophobicContact CB-CZ2 3.74Å; V88-W103 HydrophobicContact CG1-CH2 4.2Å; V88-W103 HydrophobicContact CG1-CZ2 3.72Å; V88-W103 HydrophobicContact CG2-CH2 3.98Å; V88-W103 HydrophobicContact CG2-CZ2 4.18Å; V88-V121 PolarHBondContact N-O 2.96Å; V88-R123 PolarHBondContact O-N 3.18Å
89V97.9Very high97.2Very high0 Ų047 Ų470%025%0.245CC..EExtended strand (participates in β ladder)trans-63.7122.8171.365.50000108.9A57 H59 I62 D91 R123 D125A57-V89 HydrophobicContact CB-CG1 4.33Å; H59-V89 VanDerWaalsContact NE2-CG2 3.34Å; H59-V89 WeakPolarHBondContact NE2-CG2 3.31Å; I62-V89 HydrophobicContact CG1-CG1 3.82Å; V89-D91 WeakPolarHBondContact CG2-OD1 3.48Å; V89-R123 WeakPolarHBondContact CA-O 3.39Å; V89-D125 HydrophobicContact CG2-CB 3.98Å
90S98.3Very high97.3Very high0 Ų045 Ų450%024%0.236CC..  trans-118.911.3-165-61.40000113.9Y74 V88 L95 S98 W103 R123Y74-S90 VanDerWaalsContact OH-CA 3.3Å; Y74-S90 WeakPolarHBondContact OH-CA 3.39Å; V88-S90 PolarHBondContact O-N 3.34Å; V88-S90 PolarHBondContact O-OG 3.41Å; S90-L95 WeakPolarHBondContact O-CA 3.33Å; S90-S98 WeakPolarHBondContact O-CB 3.3Å; S90-S98 PolarHBondContact O-OG 2.86Å; S90-W103 PolarHBondContact OG-NE1 2.81Å; S90-R123 PolarHBondContact N-O 2.86Å
91D97.6Very high97.4Very high15 Ų1543.9 Ų43.98%0.0823%0.226CC..  trans-119.427.5-175.871.8-24.5000113H59 V89 Y93 L95 D125 S126H59-D91 IonicContact CD2-OD1 3.58Å; H59-D91 IonicContact CE1-OD1 2.85Å; H59-D91 IonicContact NE2-OD1 3.64Å; H59-D91 PolarHBondContact NE2-OD1 3.45Å; V89-D91 WeakPolarHBondContact CG2-OD1 3.48Å; D91-Y93 PolarHBondContact O-N 3.21Å; D91-L95 HydrophobicContact CB-CB 3.83Å; D91-L95 HydrophobicContact CB-CD1 4.23Å; D91-L95 HydrophobicContact CB-CG 4.44Å; D91-D125 VanDerWaalsContact OD2-CA 3.22Å; D91-D125 WeakPolarHBondContact OD2-CA 3.37Å; D91-D125 PolarHBondContact OD2-N 3.35Å; D91-S126 VanDerWaalsContact OD2-CB 3.31Å; D91-S126 WeakPolarHBondContact OD2-CB 3.36Å; D91-S126 PolarHBondContact OD2-N 2.68Å; D91-S126 PolarHBondContact OD2-OG 3.26Å
92S97.6Very high97.5Very high23 Ų2338.6 Ų38.616%0.16121%0.205CC..SBendtrans-61.8-30178.3-56.90000112.5I62I62-S92 WeakPolarHBondContact CG2-OG 3.47Å
93Y97.8Very high97.8Very high81 Ų8135.1 Ų35.132%0.31818%0.183SC..SBendtrans-132.2-62.9177.4-50.4-73.5000112.7K67 E70 D91K67-Y93 VanDerWaalsContact CA-CZ 3.43Å; K67-Y93 WeakPolarHBondContact CA-OH 3.25Å; K67-Y93 HydrophobicContact CB-CD1 4.13Å; K67-Y93 HydrophobicContact CB-CD2 4.38Å; K67-Y93 HydrophobicContact CB-CE1 3.7Å; K67-Y93 HydrophobicContact CB-CE2 4.01Å; K67-Y93 HydrophobicContact CB-CG 4.44Å; K67-Y93 HydrophobicContact CD-CD1 3.81Å; K67-Y93 HydrophobicContact CD-CE1 4.19Å; K67-Y93 HydrophobicContact CD-CG 4.06Å; K67-Y93 HydrophobicContact CG-CD1 3.77Å; K67-Y93 HydrophobicContact CG-CD2 3.89Å; K67-Y93 HydrophobicContact CG-CE1 3.89Å; K67-Y93 HydrophobicContact CG-CE2 4.03Å; K67-Y93 HydrophobicContact CG-CG 3.76Å; K67-Y93 PolarHBondContact N-OH 2.84Å; E70-Y93 HydrophobicContact CB-CD2 4.34Å; E70-Y93 HydrophobicContact CB-CE2 4.21Å; E70-Y93 HydrophobicContact CG-CD2 4.38Å; E70-Y93 HydrophobicContact CG-CE2 4.45Å; E70-Y93 WeakPolarHBondContact OE2-CD2 3.24Å; D91-Y93 PolarHBondContact O-N 3.21Å
94D98Very high97.9Very high80 Ų8030.6 Ų30.643%0.42816%0.157SC..  trans-141.5107.9176.5-175-29000109.4Y96 D97 S98D94-Y96 VanDerWaalsContact C-N 3.28Å; D94-Y96 PolarHBondContact O-N 2.9Å; D94-Y96 PolarHBondContact OD1-N 3.36Å; D94-D97 HydrophobicContact CB-CB 3.93Å; D94-D97 PolarHBondContact OD1-N 3.2Å; D94-S98 WeakPolarHBondContact O-CB 3.49Å; D94-S98 PolarHBondContact O-N 2.94Å; D94-S98 PolarHBondContact O-OG 2.95Å
95L98.2Very high98.1Very high13 Ų1330.9 Ų30.97%0.06816%0.159CC..Hα-helixtrans-58.8-39.7-179.6175.462.8000112.9S90 D91 V99 P124 V132 V136S90-L95 WeakPolarHBondContact O-CA 3.33Å; D91-L95 HydrophobicContact CB-CB 3.83Å; D91-L95 HydrophobicContact CB-CD1 4.23Å; D91-L95 HydrophobicContact CB-CG 4.44Å; L95-V99 HydrophobicContact CD1-CG2 4.14Å; L95-V99 WeakPolarHBondContact O-CB 3.44Å; L95-V99 VanDerWaalsContact O-CG2 3.22Å; L95-V99 WeakPolarHBondContact O-CG2 3.22Å; L95-V99 PolarHBondContact O-N 3.31Å; L95-P124 HydrophobicContact CD1-CB 4.26Å; L95-P124 HydrophobicContact CD2-CB 3.66Å; L95-V132 HydrophobicContact CD2-CG1 3.46Å; L95-V132 VanDerWaalsContact CD2-CG1 3.46Å; L95-V136 HydrophobicContact CD1-CG2 4.23Å; L95-V136 HydrophobicContact CD2-CG2 3.71Å; L95-V136 HydrophobicContact CG-CG2 4.05Å
96Y98.5Very high98.1Very high87 Ų8732.5 Ų32.534%0.34116%0.163SC..Hα-helixtrans-76.3-40-173.6-55.3-47.1000110.7D94 V99 E100 K135 L139D94-Y96 VanDerWaalsContact C-N 3.28Å; D94-Y96 PolarHBondContact O-N 2.9Å; D94-Y96 PolarHBondContact OD1-N 3.36Å; Y96-V99 PolarHBondContact O-N 2.95Å; Y96-E100 PolarHBondContact O-N 2.71Å; Y96-K135 HydrophobicContact CD1-CG 3.96Å; Y96-K135 HydrophobicContact CE1-CB 4.01Å; Y96-K135 HydrophobicContact CE1-CG 3.42Å; Y96-K135 VanDerWaalsContact CE1-CG 3.42Å; Y96-L139 HydrophobicContact CD1-CD1 3.58Å; Y96-L139 HydrophobicContact CG-CD1 4.11Å
97D98.1Very high98.2Very high61 Ų6132.4 Ų32.433%0.32616%0.163SC..Hα-helixtrans-61.6-45.8170.3-177.663.3000111.3D94 V99 E100 R101D94-D97 HydrophobicContact CB-CB 3.93Å; D94-D97 PolarHBondContact OD1-N 3.2Å; D97-V99 VanDerWaalsContact C-N 3.28Å; D97-V99 PolarHBondContact O-N 2.86Å; D97-E100 PolarHBondContact O-N 2.9Å; D97-R101 WeakPolarHBondContact O-CA 3.49Å; D97-R101 VanDerWaalsContact O-CB 3.26Å; D97-R101 WeakPolarHBondContact O-CB 3.32Å; D97-R101 PolarHBondContact O-N 3.1Å; D97-R101 IonicContact OD1-NE 2.87Å; D97-R101 PolarHBondContact OD1-NE 3.05Å; D97-R101 IonicContact OD2-CZ 2.76Å; D97-R101 VanDerWaalsContact OD2-CZ 3.24Å; D97-R101 IonicContact OD2-NE 3.03Å; D97-R101 PolarHBondContact OD2-NE 3.37Å; D97-R101 IonicContact OD2-NH2 3.81Å; D97-R101 PolarHBondContact OD2-NH2 2.96Å
98S98.3Very high98.1Very high0 Ų035.4 Ų35.40%018%0.175CC..Iπ-helixtrans-57-41.9175.2-78.50000112.3E70 Y74 S90 D94 I102 W103E70-S98 PolarHBondContact OE2-OG 2.96Å; Y74-S98 PolarHBondContact OH-OG 2.78Å; S90-S98 WeakPolarHBondContact O-CB 3.3Å; S90-S98 PolarHBondContact O-OG 2.86Å; D94-S98 WeakPolarHBondContact O-CB 3.49Å; D94-S98 PolarHBondContact O-N 2.94Å; D94-S98 PolarHBondContact O-OG 2.95Å; S98-I102 WeakPolarHBondContact O-CB 3.35Å; S98-I102 PolarHBondContact O-N 2.96Å; S98-W103 PolarHBondContact O-N 2.89Å
99V98.6Very high98Very high0 Ų041.4 Ų41.40%020%0.202CC..Iπ-helixtrans-70-45.8177.9170.80000112.4L95 Y96 D97 G104 I122 V136 L139 L140L95-V99 HydrophobicContact CD1-CG2 4.14Å; L95-V99 WeakPolarHBondContact O-CB 3.44Å; L95-V99 VanDerWaalsContact O-CG2 3.22Å; L95-V99 WeakPolarHBondContact O-CG2 3.22Å; L95-V99 PolarHBondContact O-N 3.31Å; Y96-V99 PolarHBondContact O-N 2.95Å; D97-V99 VanDerWaalsContact C-N 3.28Å; D97-V99 PolarHBondContact O-N 2.86Å; V99-G104 WeakPolarHBondContact O-CA 3.34Å; V99-G104 PolarHBondContact O-N 3.25Å; V99-I122 HydrophobicContact CG2-CG2 4.25Å; V99-V136 HydrophobicContact CG2-CG1 4.23Å; V99-V136 HydrophobicContact CG2-CG2 4.5Å; V99-L139 HydrophobicContact CB-CD1 4.46Å; V99-L139 HydrophobicContact CG1-CB 3.54Å; V99-L139 HydrophobicContact CG1-CD1 4.29Å; V99-L140 HydrophobicContact CG1-CD2 3.63Å; V99-L140 HydrophobicContact CG1-CG 3.89Å
100E98.3Very high97.9Very high72 Ų7243.2 Ų43.234%0.33621%0.212SC..Iπ-helixtrans-78.7-47.3-175.5-68.8-168.6104.900112.5Y96 D97 G104 L139 K142 H143Y96-E100 PolarHBondContact O-N 2.71Å; D97-E100 PolarHBondContact O-N 2.9Å; E100-G104 CarbonylContact O-C 3.56Å; E100-G104 VanDerWaalsContact O-CA 3.31Å; E100-G104 WeakPolarHBondContact O-CA 3.29Å; E100-L139 VanDerWaalsContact CD-CD2 3.44Å; E100-L139 HydrophobicContact CG-CB 4.27Å; E100-L139 HydrophobicContact CG-CD1 4.15Å; E100-L139 HydrophobicContact CG-CD2 3.83Å; E100-L139 HydrophobicContact CG-CG 4.29Å; E100-L139 WeakPolarHBondContact OE1-CD2 3.4Å; E100-K142 IonicContact OE1-NZ 2.84Å; E100-K142 PolarHBondContact OE1-NZ 3.48Å; E100-H143 PolarHBondContact O-CE1 3.07Å; E100-H143 VanDerWaalsContact O-CE1 3.3Å
101R98.3Very high97.9Very high101 Ų10143.2 Ų43.238%0.38121%0.212SC..Iπ-helixtrans-86.2-52.1-174.4-177.5179.458.684.2-3.1112.7D97 G105 E106D97-R101 WeakPolarHBondContact O-CA 3.49Å; D97-R101 VanDerWaalsContact O-CB 3.26Å; D97-R101 WeakPolarHBondContact O-CB 3.32Å; D97-R101 PolarHBondContact O-N 3.1Å; D97-R101 IonicContact OD1-NE 2.87Å; D97-R101 PolarHBondContact OD1-NE 3.05Å; D97-R101 IonicContact OD2-CZ 2.76Å; D97-R101 VanDerWaalsContact OD2-CZ 3.24Å; D97-R101 IonicContact OD2-NE 3.03Å; D97-R101 PolarHBondContact OD2-NE 3.37Å; D97-R101 IonicContact OD2-NH2 3.81Å; D97-R101 PolarHBondContact OD2-NH2 2.96Å; R101-G105 CarbonylContact O-C 3.54Å; R101-G105 WeakPolarHBondContact O-CA 3.46Å; R101-G105 PolarHBondContact O-N 2.93Å; R101-G105 VanDerWaalsContact O-N 3.09Å; R101-E106 IonicContact CZ-OE1 3.65Å; R101-E106 IonicContact NH1-OE1 3.96Å; R101-E106 PolarHBondContact NH1-OE1 2.61Å; R101-E106 PolarHBondContact O-N 2.97Å
102I98.6Very high97.8Very high0 Ų046.8 Ų46.80%023%0.228CC..Iπ-helixtrans-81.3-63-172.5-52.7176.6000110.3E70 A71 Y74 S98 G105 E106 L107E70-I102 HydrophobicContact CB-CD1 4.28Å; E70-I102 HydrophobicContact CG-CD1 4.02Å; A71-I102 HydrophobicContact CB-CD1 4.18Å; A71-I102 HydrophobicContact CB-CG1 4.24Å; A71-I102 HydrophobicContact CB-CG2 3.77Å; Y74-I102 HydrophobicContact CD2-CB 4.43Å; Y74-I102 HydrophobicContact CD2-CD1 4.41Å; Y74-I102 HydrophobicContact CD2-CG2 3.64Å; Y74-I102 HydrophobicContact CE2-CB 4.49Å; Y74-I102 HydrophobicContact CE2-CD1 4.03Å; Y74-I102 HydrophobicContact CE2-CG2 4.16Å; S98-I102 WeakPolarHBondContact O-CB 3.35Å; S98-I102 PolarHBondContact O-N 2.96Å; I102-G105 CarbonylContact O-C 3.5Å; I102-E106 PolarHBondContact O-N 2.95Å; I102-L107 HydrophobicContact CG2-CD1 3.72Å; I102-L107 HydrophobicContact CG2-CG 3.82Å; I102-L107 PolarHBondContact O-N 3.34Å
103W98.5Very high97.6Very high0 Ų052.5 Ų52.50%025%0.25CC..Iπ-helixtrans-68.6-41.4179.4-64.3119000111.6Y74 L78 V88 S90 S98 G105 L107 K108 V111 V120 I122 Y144Y74-W103 HydrophobicContact CD1-CZ2 4.34Å; Y74-W103 HydrophobicContact CD2-CD2 4.36Å; Y74-W103 AromaticContact CD2-CE2 3.54Å; Y74-W103 AromaticContact CD2-CH2 3.99Å; Y74-W103 HydrophobicContact CD2-CH2 3.99Å; Y74-W103 AromaticContact CD2-CZ2 3.31Å; Y74-W103 HydrophobicContact CD2-CZ2 3.31Å; Y74-W103 AromaticContact CD2-NE1 3.82Å; Y74-W103 AromaticContact CE2-CE2 3.79Å; Y74-W103 AromaticContact CE2-CZ2 3.84Å; Y74-W103 HydrophobicContact CE2-CZ2 3.84Å; Y74-W103 AromaticContact CE2-NE1 3.56Å; Y74-W103 HydrophobicContact CG-CH2 4.03Å; Y74-W103 AromaticContact CG-CZ2 3.62Å; Y74-W103 HydrophobicContact CG-CZ2 3.62Å; L78-W103 HydrophobicContact CD1-CZ3 4.03Å; L78-W103 HydrophobicContact CD2-CZ3 4.43Å; L78-W103 HydrophobicContact CG-CZ3 4.49Å; V88-W103 HydrophobicContact CB-CH2 4.08Å; V88-W103 HydrophobicContact CB-CZ2 3.74Å; V88-W103 HydrophobicContact CG1-CH2 4.2Å; V88-W103 HydrophobicContact CG1-CZ2 3.72Å; V88-W103 HydrophobicContact CG2-CH2 3.98Å; V88-W103 HydrophobicContact CG2-CZ2 4.18Å; S90-W103 PolarHBondContact OG-NE1 2.81Å; S98-W103 PolarHBondContact O-N 2.89Å; W103-G105 VanDerWaalsContact C-N 3.35Å; W103-L107 HydrophobicContact CE3-CB 4.36Å; W103-L107 HydrophobicContact CE3-CD1 4.47Å; W103-L107 HydrophobicContact CH2-CD1 4.49Å; W103-L107 HydrophobicContact CZ3-CD1 4.15Å; W103-K108 WeakPolarHBondContact O-CA 3.22Å; W103-V111 HydrophobicContact CE3-CG2 3.69Å; W103-V111 HydrophobicContact CZ3-CG2 3.94Å; W103-V120 HydrophobicContact CE3-CG1 4.43Å; W103-V120 HydrophobicContact CH2-CG1 4.04Å; W103-V120 HydrophobicContact CZ3-CG1 3.9Å; W103-I122 HydrophobicContact CB-CD1 3.98Å; W103-I122 HydrophobicContact CD2-CD1 4.18Å; W103-I122 HydrophobicContact CD2-CG1 4.34Å; W103-I122 HydrophobicContact CG-CD1 3.68Å; W103-I122 HydrophobicContact CG-CG1 4.28Å; W103-Y144 PolarHBondContact O-OH 3.33Å
104G98.1Very high97.4Very high5 Ų548.9 Ų48.95%0.05224%0.236CC..Iπ-helixtrans-79.5-12.2-179.700000115.2V99 E100 H143V99-G104 WeakPolarHBondContact O-CA 3.34Å; V99-G104 PolarHBondContact O-N 3.25Å; E100-G104 CarbonylContact O-C 3.56Å; E100-G104 VanDerWaalsContact O-CA 3.31Å; E100-G104 WeakPolarHBondContact O-CA 3.29Å; G104-H143 VanDerWaalsContact CA-CG 3.47Å; G104-H143 PolarHBondContact O-ND1 2.76Å
105G98.2Very high97.2Very high42 Ų4246.6 Ų46.643%0.43323%0.228SC..Iπ-helixtrans-130.3-89-177.200000112.5R101 I102 W103 L107 K108R101-G105 CarbonylContact O-C 3.54Å; R101-G105 WeakPolarHBondContact O-CA 3.46Å; R101-G105 PolarHBondContact O-N 2.93Å; R101-G105 VanDerWaalsContact O-N 3.09Å; I102-G105 CarbonylContact O-C 3.5Å; W103-G105 VanDerWaalsContact C-N 3.35Å; G105-L107 VanDerWaalsContact C-N 3.32Å; G105-L107 PolarHBondContact O-N 3.31Å; G105-K108 VanDerWaalsContact O-CB 3.25Å; G105-K108 WeakPolarHBondContact O-CB 3.33Å; G105-K108 PolarHBondContact O-N 3.32Å; G105-K108 VanDerWaalsContact O-N 3.12Å
106E98.1Very high96.7Very high92 Ų9253.5 Ų53.543%0.4327%0.265SS..Iπ-helixtrans-55.3-39.3-167.1-65176.8-136.400114.6A71 R101 I102A71-E106 WeakPolarHBondContact CB-OE2 3.48Å; R101-E106 IonicContact CZ-OE1 3.65Å; R101-E106 IonicContact NH1-OE1 3.96Å; R101-E106 PolarHBondContact NH1-OE1 2.61Å; R101-E106 PolarHBondContact O-N 2.97Å; I102-E106 PolarHBondContact O-N 2.95Å
107L98.1Very high96.4Very high0 Ų053.6 Ų53.60%027%0.268CS..THydrogen-bonded Turntrans-1051.9-178.1-57.7-171.9000113.6Y74 R75 I102 W103 G105 Q109 L110 V111Y74-L107 VanDerWaalsContact CB-CD1 3.4Å; Y74-L107 HydrophobicContact CD2-CD1 4.35Å; Y74-L107 HydrophobicContact CG-CD1 4.43Å; R75-L107 HydrophobicContact CB-CD2 3.94Å; R75-L107 HydrophobicContact CG-CD2 4.41Å; R75-L107 VanDerWaalsContact CZ-CD2 3.4Å; R75-L107 VanDerWaalsContact NH2-CD2 3.28Å; I102-L107 HydrophobicContact CG2-CD1 3.72Å; I102-L107 HydrophobicContact CG2-CG 3.82Å; I102-L107 PolarHBondContact O-N 3.34Å; W103-L107 HydrophobicContact CE3-CB 4.36Å; W103-L107 HydrophobicContact CE3-CD1 4.47Å; W103-L107 HydrophobicContact CH2-CD1 4.49Å; W103-L107 HydrophobicContact CZ3-CD1 4.15Å; G105-L107 VanDerWaalsContact C-N 3.32Å; G105-L107 PolarHBondContact O-N 3.31Å; L107-Q109 PolarHBondContact O-N 3.23Å; L107-Q109 VanDerWaalsContact O-N 3.11Å; L107-L110 WeakPolarHBondContact O-CA 3.16Å; L107-L110 WeakPolarHBondContact O-CB 3.32Å; L107-L110 PolarHBondContact O-N 3.49Å; L107-V111 PolarHBondContact O-N 3.08Å
108K97.6Very high96.2Very high72 Ų7251.5 Ų51.531%0.31326%0.262SS..Hα-helixtrans-52.2-40.8-176.3-177-179.5-176170.80113.1W103 G105 V111 H112 H143 Y144W103-K108 WeakPolarHBondContact O-CA 3.22Å; G105-K108 VanDerWaalsContact O-CB 3.25Å; G105-K108 WeakPolarHBondContact O-CB 3.33Å; G105-K108 PolarHBondContact O-N 3.32Å; G105-K108 VanDerWaalsContact O-N 3.12Å; K108-V111 PolarHBondContact O-N 3.44Å; K108-H112 WeakPolarHBondContact O-CB 3.3Å; K108-H112 PolarHBondContact O-N 3Å; K108-H143 WeakPolarHBondContact CE-O 3.46Å; K108-H143 PolarHBondContact NZ-O 2.79Å; K108-Y144 HydrophobicContact CG-CE1 4.1Å
109Q96Very high96.1Very high125 Ų12552.1 Ų52.158%0.58427%0.266SS*.Hα-helixtrans-69.8-36178.7-68.9-61.3-21.400112.7L107 V111 H112 K113L107-Q109 PolarHBondContact O-N 3.23Å; L107-Q109 VanDerWaalsContact O-N 3.11Å; Q109-V111 VanDerWaalsContact C-N 3.35Å; Q109-H112 PolarHBondContact O-N 2.94Å; Q109-K113 VanDerWaalsContact O-CG 3.3Å; Q109-K113 WeakPolarHBondContact O-CG 3.36Å; Q109-K113 PolarHBondContact O-N 3.33Å
110L95.5Very high96.1Very high38 Ų3852.1 Ų52.120%0.19927%0.266CS..Hα-helixtrans-67-39.5174.5-87.772.2000110.9R75 L78 L107 K113R75-L110 HydrophobicContact CG-CD2 3.95Å; L78-L110 HydrophobicContact CB-CD2 4.35Å; L78-L110 HydrophobicContact CD1-CB 3.72Å; L78-L110 HydrophobicContact CD1-CD2 4.09Å; L107-L110 WeakPolarHBondContact O-CA 3.16Å; L107-L110 WeakPolarHBondContact O-CB 3.32Å; L107-L110 PolarHBondContact O-N 3.49Å; L110-K113 PolarHBondContact O-N 2.99Å
111V97.1Very high96.1Very high0 Ų049.4 Ų49.40%025%0.254CS..Hα-helixtrans-62.5-48.2174.1177.20000110.6W103 L107 K108 Q109 K113 R114 V120 Y144 Y159 L160W103-V111 HydrophobicContact CE3-CG2 3.69Å; W103-V111 HydrophobicContact CZ3-CG2 3.94Å; L107-V111 PolarHBondContact O-N 3.08Å; K108-V111 PolarHBondContact O-N 3.44Å; Q109-V111 VanDerWaalsContact C-N 3.35Å; V111-K113 VanDerWaalsContact C-N 3.32Å; V111-K113 PolarHBondContact O-N 3.17Å; V111-R114 WeakPolarHBondContact O-CB 3.42Å; V111-R114 PolarHBondContact O-N 3.41Å; V111-R114 VanDerWaalsContact O-N 3.16Å; V111-V120 HydrophobicContact CG1-CB 4.49Å; V111-V120 HydrophobicContact CG1-CG2 4.26Å; V111-V120 HydrophobicContact CG2-CG2 4.11Å; V111-Y144 HydrophobicContact CB-CE1 4.22Å; V111-Y144 WeakPolarHBondContact CB-OH 3.17Å; V111-Y144 HydrophobicContact CG1-CE1 3.78Å; V111-Y159 HydrophobicContact CG1-CD2 3.83Å; V111-Y159 HydrophobicContact CG1-CE2 4.11Å; V111-Y159 WeakPolarHBondContact O-CD2 3.45Å; V111-L160 HydrophobicContact CG1-CB 4.49Å; V111-L160 HydrophobicContact CG1-CD1 4.27Å
112H95.4Very high96.1Very high91 Ų9144.6 Ų44.642%0.42124%0.236SC..Hα-helixtrans-61.5-38.2179.9-179.562.1000113K108 Q109 R114 A115 Y159K108-H112 WeakPolarHBondContact O-CB 3.3Å; K108-H112 PolarHBondContact O-N 3Å; Q109-H112 PolarHBondContact O-N 2.94Å; H112-R114 PolarHBondContact O-N 3.26Å; H112-A115 WeakPolarHBondContact O-CB 3.44Å; H112-A115 PolarHBondContact O-N 2.87Å; H112-A115 VanDerWaalsContact O-N 3.08Å; H112-Y159 HydrophobicContact CB-CE2 4.49Å; H112-Y159 AromaticContact ND1-CE1 3.87Å; H112-Y159 AromaticContact ND1-CZ 3.51Å; H112-Y159 PolarHBondContact ND1-OH 3.07Å
113K93.8Very high96.1Very high142 Ų14245.1 Ų45.162%0.61724%0.238SC*.Hα-helixtrans-53.9-28.5177.3-80.9174.7-178.4-176.60112.5Q109 L110 V111 A115 H117Q109-K113 VanDerWaalsContact O-CG 3.3Å; Q109-K113 WeakPolarHBondContact O-CG 3.36Å; Q109-K113 PolarHBondContact O-N 3.33Å; L110-K113 PolarHBondContact O-N 2.99Å; V111-K113 VanDerWaalsContact C-N 3.32Å; V111-K113 PolarHBondContact O-N 3.17Å; K113-A115 PolarHBondContact O-N 3.37Å; K113-H117 PolarHBondContact O-CE1 3.02Å; K113-H117 PolarHBondContact O-NE2 3.04Å
114R94.4Very high96Very high5 Ų545.1 Ų45.12%0.01924%0.238CC..G310 helixtrans-71.4-4.2-179.1-56.8-177.581.184.2-4.3115.4Y81 P82 G84 V111 H112 D116 H117 G118Y81-R114 PolarHBondContact O-NH1 3.49Å; Y81-R114 PolarHBondContact O-NH2 3.4Å; P82-R114 PolarHBondContact O-NH1 2.86Å; G84-R114 PolarHBondContact O-NH2 2.86Å; V111-R114 WeakPolarHBondContact O-CB 3.42Å; V111-R114 PolarHBondContact O-N 3.41Å; V111-R114 VanDerWaalsContact O-N 3.16Å; H112-R114 PolarHBondContact O-N 3.26Å; R114-D116 PolarHBondContact O-N 2.88Å; R114-H117 PolarHBondContact O-N 3.26Å; R114-G118 PolarHBondContact O-N 3.08Å
115A92.8Very high95.9Very high33 Ų3346.9 Ų46.927%0.27325%0.246SC..G310 helixtrans-43-38.9-172.500000115.6H112 K113 Y159H112-A115 WeakPolarHBondContact O-CB 3.44Å; H112-A115 PolarHBondContact O-N 2.87Å; H112-A115 VanDerWaalsContact O-N 3.08Å; K113-A115 PolarHBondContact O-N 3.37Å; A115-Y159 VanDerWaalsContact CA-CD1 3.49Å; A115-Y159 HydrophobicContact CB-CD1 3.57Å; A115-Y159 HydrophobicContact CB-CE1 3.94Å; A115-Y159 HydrophobicContact CB-CG 4.39Å
116D87.7Confident95.7Very high158 Ų15847.6 Ų47.685%0.84525%0.245SC*.G310 helixtrans-106-3.2-175.6-58-46.8000114.5R114R114-D116 PolarHBondContact O-N 2.88Å
117H92Very high95.6Very high88 Ų8845.7 Ų45.741%0.40725%0.249SC..THydrogen-bonded Turntrans-142.74.6-169.950.6-95000114.9P82 V83 G84 K113 R114P82-H117 PolarHBondContact O-CD2 3.33Å; P82-H117 VanDerWaalsContact O-CD2 3.28Å; V83-H117 CarbonylContact C-O 3.6Å; V83-H117 WeakPolarHBondContact CA-O 3.37Å; V83-H117 HydrophobicContact CG1-CB 4.31Å; G84-H117 PolarHBondContact N-O 3.46Å; K113-H117 PolarHBondContact O-CE1 3.02Å; K113-H117 PolarHBondContact O-NE2 3.04Å; R114-H117 PolarHBondContact O-N 3.26Å
118G94.7Very high95.5Very high18 Ų1849.1 Ų49.119%0.18627%0.268CS..EExtended strand (participates in β ladder)trans179.8-174.9177.100000115.7G84 R114 Y159G84-G118 CarbonylContact O-C 3.55Å; G84-G118 WeakPolarHBondContact O-CA 3.38Å; R114-G118 PolarHBondContact O-N 3.08Å; G118-Y159 WeakPolarHBondContact O-CA 3.26Å
119C97.1Very high95.5Very high13 Ų1346.3 Ų46.39%0.08826%0.257CS..EExtended strand (participates in β ladder)trans-142.6133.1177.2-177.30000109.8G84 T85 V86 Y159G84-C119 PolarHBondContact O-N 2.9Å; T85-C119 CarbonylContact C-O 3.59Å; T85-C119 WeakPolarHBondContact CA-O 3.49Å; T85-C119 HydrophobicContact CG2-CB 4.35Å; V86-C119 PolarHBondContact N-O 3.22Å; C119-Y159 CarbonylContact C-O 3.51Å; C119-Y159 WeakPolarHBondContact CA-O 3.29Å
120V98.1Very high95.5Very high0 Ų042.1 Ų42.10%024%0.238CC..EExtended strand (participates in β ladder)trans-87.2132.9163-176.60000108.1L78 V86 W103 V111 I122 Y159 L160 R161L78-V120 HydrophobicContact CD2-CG2 3.6Å; V86-V120 HydrophobicContact CG1-CG2 4.44Å; W103-V120 HydrophobicContact CE3-CG1 4.43Å; W103-V120 HydrophobicContact CH2-CG1 4.04Å; W103-V120 HydrophobicContact CZ3-CG1 3.9Å; V111-V120 HydrophobicContact CG1-CB 4.49Å; V111-V120 HydrophobicContact CG1-CG2 4.26Å; V111-V120 HydrophobicContact CG2-CG2 4.11Å; V120-I122 HydrophobicContact CG1-CG1 4.49Å; V120-Y159 PolarHBondContact N-O 3.09Å; V120-L160 HydrophobicContact CB-CD1 4.47Å; V120-L160 WeakPolarHBondContact O-CA 3.39Å; V120-R161 PolarHBondContact O-N 3.32Å
121V98.4Very high95.6Very high14 Ų1446.7 Ų46.79%0.08526%0.259CS..EExtended strand (participates in β ladder)trans-113.9109.7174.1-168.10000108.2T85 V86 S87 V88 R161 I163T85-V121 HydrophobicContact CG2-CG2 3.47Å; T85-V121 VanDerWaalsContact CG2-CG2 3.47Å; V86-V121 PolarHBondContact O-N 3.15Å; S87-V121 CarbonylContact C-O 3.56Å; S87-V121 VanDerWaalsContact CA-O 3.32Å; S87-V121 WeakPolarHBondContact CA-O 3.44Å; V88-V121 PolarHBondContact N-O 2.96Å; V121-R161 CarbonylContact C-O 3.4Å; V121-R161 WeakPolarHBondContact CA-O 3.22Å; V121-R161 HydrophobicContact CG1-CB 4.36Å; V121-R161 HydrophobicContact CG2-CB 4.33Å; V121-I163 HydrophobicContact CG1-CB 3.65Å; V121-I163 HydrophobicContact CG1-CG2 3.5Å
122I98.4Very high95.7Very high0 Ų047 Ų470%026%0.261CS..EExtended strand (participates in β ladder)trans-76.7127177.3-67175.4000108.1V99 W103 V120 P124 V136 L140 L160 R161 V162 I163V99-I122 HydrophobicContact CG2-CG2 4.25Å; W103-I122 HydrophobicContact CB-CD1 3.98Å; W103-I122 HydrophobicContact CD2-CD1 4.18Å; W103-I122 HydrophobicContact CD2-CG1 4.34Å; W103-I122 HydrophobicContact CG-CD1 3.68Å; W103-I122 HydrophobicContact CG-CG1 4.28Å; V120-I122 HydrophobicContact CG1-CG1 4.49Å; I122-P124 WeakPolarHBondContact O-CD 3.26Å; I122-V136 HydrophobicContact CG2-CG1 4.31Å; I122-L140 HydrophobicContact CD1-CD1 4.02Å; I122-L140 HydrophobicContact CD1-CD2 3.48Å; I122-L140 VanDerWaalsContact CD1-CD2 3.48Å; I122-L140 HydrophobicContact CD1-CG 4.34Å; I122-L160 HydrophobicContact CD1-CD1 3.86Å; I122-L160 HydrophobicContact CG1-CD1 4.18Å; I122-R161 PolarHBondContact N-O 3.35Å; I122-V162 CarbonylContact O-C 3.56Å; I122-V162 VanDerWaalsContact O-CA 3.29Å; I122-V162 WeakPolarHBondContact O-CA 3.19Å; I122-I163 PolarHBondContact O-N 2.85Å
123R98.2Very high95.8Very high11 Ų1142.7 Ų42.74%0.04224%0.24CC..EExtended strand (participates in β ladder)trans-115.2102.1-177.2-177.8177.4114.6-149.2-2.6111.3A57 V88 V89 S90 D125 I163A57-R123 PolarHBondContact O-NH1 2.88Å; V88-R123 PolarHBondContact O-N 3.18Å; V89-R123 WeakPolarHBondContact CA-O 3.39Å; S90-R123 PolarHBondContact N-O 2.86Å; R123-D125 IonicContact CZ-OD2 3.38Å; R123-D125 IonicContact NE-OD2 3.76Å; R123-D125 IonicContact NH2-OD2 3.87Å; R123-D125 PolarHBondContact NH2-OD2 3.21Å; R123-I163 WeakPolarHBondContact CA-O 3.49Å; R123-I163 HydrophobicContact CB-CG2 3.58Å; R123-I163 HydrophobicContact CG-CG2 3.76Å
124P96.9Very high96Very high0 Ų036.1 Ų36.10%021%0.212CC..  trans-68.6142.8156.328.6-35.7000111.4L95 I122 V132 V162 I163 Q164L95-P124 HydrophobicContact CD1-CB 4.26Å; L95-P124 HydrophobicContact CD2-CB 3.66Å; I122-P124 WeakPolarHBondContact O-CD 3.26Å; P124-V132 HydrophobicContact CB-CG1 3.5Å; P124-V132 HydrophobicContact CG-CG1 4.04Å; P124-V162 HydrophobicContact CG-CG1 4.35Å; P124-I163 WeakPolarHBondContact CD-O 3.36Å; P124-Q164 VanDerWaalsContact CG-OE1 3.27Å
125D95.3Very high96.2Very high42 Ų4240 Ų4023%0.22523%0.229CC..  trans-139.420.1-176.1-14321.1000112.4H59 V89 D91 R123 D166H59-D125 IonicContact CE1-OD2 2.87Å; H59-D125 PolarHBondContact CE1-OD2 2.84Å; V89-D125 HydrophobicContact CG2-CB 3.98Å; D91-D125 VanDerWaalsContact OD2-CA 3.22Å; D91-D125 WeakPolarHBondContact OD2-CA 3.37Å; D91-D125 PolarHBondContact OD2-N 3.35Å; R123-D125 IonicContact CZ-OD2 3.38Å; R123-D125 IonicContact NE-OD2 3.76Å; R123-D125 IonicContact NH2-OD2 3.87Å; R123-D125 PolarHBondContact NH2-OD2 3.21Å; D125-D166 WeakPolarHBondContact O-CB 3Å
126S95.1Very high96.5Very high58 Ų5838.4 Ų38.441%0.40622%0.216SC..SBendtrans-159.5162.7178.961.80000111.9D91D91-S126 VanDerWaalsContact OD2-CB 3.31Å; D91-S126 WeakPolarHBondContact OD2-CB 3.36Å; D91-S126 PolarHBondContact OD2-N 2.68Å; D91-S126 PolarHBondContact OD2-OG 3.26Å
127G95.3Very high97Very high51 Ų5130.9 Ų30.953%0.52618%0.176SC..SBendtrans89.4-175.3179.500000113.9P129G127-P129 WeakPolarHBondContact O-CD 3.28Å
128D96.8Very high97.3Very high72 Ų7230 Ų3039%0.38517%0.172SC..  trans-70119.8174.8177.6-88.9000109.8I130 E131 V132D128-I130 PolarHBondContact O-N 3.06Å; D128-I130 WeakPolarHBondContact OD1-CA 3.4Å; D128-I130 VanDerWaalsContact OD1-CB 3.29Å; D128-I130 WeakPolarHBondContact OD1-CB 3.19Å; D128-I130 PolarHBondContact OD1-N 3.11Å; D128-E131 HydrophobicContact CB-CB 4.22Å; D128-E131 HydrophobicContact CB-CG 4.38Å; D128-E131 PolarHBondContact O-N 2.83Å; D128-E131 PolarHBondContact OD1-N 3.49Å; D128-V132 WeakPolarHBondContact O-CB 3.46Å; D128-V132 WeakPolarHBondContact O-CG2 3.3Å; D128-V132 PolarHBondContact O-N 2.95Å
129P96.2Very high97.5Very high13 Ų1329.2 Ų29.28%0.08416%0.163CC..Hα-helixtrans-67.2-23.9-170.327.6-36.3000112.9G127 T133 Q164 I176G127-P129 WeakPolarHBondContact O-CD 3.28Å; P129-T133 WeakPolarHBondContact O-CB 3.24Å; P129-T133 PolarHBondContact O-N 3.4Å; P129-T133 PolarHBondContact O-OG1 3.37Å; P129-Q164 HydrophobicContact CB-CG 4.02Å; P129-I176 HydrophobicContact CB-CD1 4Å
130I97.3Very high97.6Very high38 Ų3828.6 Ų28.620%0.19516%0.159CC..Hα-helixtrans-76.4-51.2179.2-54.5163000109.5D128 V134 E175 I176 A179D128-I130 PolarHBondContact O-N 3.06Å; D128-I130 WeakPolarHBondContact OD1-CA 3.4Å; D128-I130 VanDerWaalsContact OD1-CB 3.29Å; D128-I130 WeakPolarHBondContact OD1-CB 3.19Å; D128-I130 PolarHBondContact OD1-N 3.11Å; I130-V134 WeakPolarHBondContact O-CG2 3.41Å; I130-V134 PolarHBondContact O-N 3.49Å; I130-E175 HydrophobicContact CD1-CB 3.59Å; I130-E175 HydrophobicContact CD1-CG 4.46Å; I130-E175 HydrophobicContact CG1-CB 4Å; I130-I176 HydrophobicContact CB-CG1 4.49Å; I130-I176 HydrophobicContact CG1-CG1 3.98Å; I130-A179 HydrophobicContact CG2-CB 3.43Å; I130-A179 VanDerWaalsContact CG2-CB 3.43Å
131E97.4Very high97.6Very high134 Ų13430.7 Ų30.763%0.62617%0.174SC*.Hα-helixtrans-65.4-47.8179.1-67-172169.500111.5D128 V134 K135D128-E131 HydrophobicContact CB-CB 4.22Å; D128-E131 HydrophobicContact CB-CG 4.38Å; D128-E131 PolarHBondContact O-N 2.83Å; D128-E131 PolarHBondContact OD1-N 3.49Å; E131-V134 PolarHBondContact O-N 3.13Å; E131-K135 WeakPolarHBondContact O-CB 3.2Å; E131-K135 PolarHBondContact O-N 2.78Å
132V98.1Very high97.5Very high7 Ų736.4 Ų36.44%0.04220%0.198CC..Hα-helixtrans-62.6-48.5-177.4170.20000111.3L95 P124 D128 V134 K135 V136L95-V132 HydrophobicContact CD2-CG1 3.46Å; L95-V132 VanDerWaalsContact CD2-CG1 3.46Å; P124-V132 HydrophobicContact CB-CG1 3.5Å; P124-V132 HydrophobicContact CG-CG1 4.04Å; D128-V132 WeakPolarHBondContact O-CB 3.46Å; D128-V132 WeakPolarHBondContact O-CG2 3.3Å; D128-V132 PolarHBondContact O-N 2.95Å; V132-V134 VanDerWaalsContact C-N 3.32Å; V132-V134 PolarHBondContact O-N 2.95Å; V132-K135 PolarHBondContact O-N 2.9Å; V132-V136 HydrophobicContact CG1-CG2 4.25Å; V132-V136 WeakPolarHBondContact O-CG2 3.33Å; V132-V136 PolarHBondContact O-N 2.89Å
133T98.1Very high97.5Very high0 Ų038.5 Ų38.50%021%0.208CC..Hα-helixtrans-56.8-48.4-179.8-62.90000111P129 L137 Q164 I176 M180 V190P129-T133 WeakPolarHBondContact O-CB 3.24Å; P129-T133 PolarHBondContact O-N 3.4Å; P129-T133 PolarHBondContact O-OG1 3.37Å; T133-L137 HydrophobicContact CG2-CD1 4.39Å; T133-L137 WeakPolarHBondContact O-CG 3.3Å; T133-L137 PolarHBondContact O-N 2.98Å; T133-Q164 PolarHBondContact OG1-OE1 3.5Å; T133-I176 HydrophobicContact CG2-CG2 3.74Å; T133-M180 HydrophobicContact CG2-SD 4.25Å; T133-V190 HydrophobicContact CG2-CG1 4.2Å; T133-V190 HydrophobicContact CG2-CG2 3.88Å
134V98.2Very high97.5Very high4 Ų438.2 Ų38.22%0.02421%0.206CC..Hα-helixtrans-64-46.5179.2164.30000111.2I130 E131 V132 V136 L137 E138 A179I130-V134 WeakPolarHBondContact O-CG2 3.41Å; I130-V134 PolarHBondContact O-N 3.49Å; E131-V134 PolarHBondContact O-N 3.13Å; V132-V134 VanDerWaalsContact C-N 3.32Å; V132-V134 PolarHBondContact O-N 2.95Å; V134-V136 VanDerWaalsContact C-N 3.34Å; V134-V136 PolarHBondContact O-N 3.42Å; V134-L137 WeakPolarHBondContact O-CB 3.29Å; V134-L137 PolarHBondContact O-N 3.25Å; V134-E138 HydrophobicContact CG1-CG 4.38Å; V134-E138 WeakPolarHBondContact O-CG 3.45Å; V134-E138 PolarHBondContact O-N 2.98Å; V134-A179 HydrophobicContact CG2-CB 4.05Å
135K98.4Very high97.5Very high85 Ų8542.4 Ų42.437%0.3723%0.234SC..Hα-helixtrans-62-43.5-176.9-175.463.2175.4-171.50111.2Y96 E131 V132 L137 E138 L139Y96-K135 HydrophobicContact CD1-CG 3.96Å; Y96-K135 HydrophobicContact CE1-CB 4.01Å; Y96-K135 HydrophobicContact CE1-CG 3.42Å; Y96-K135 VanDerWaalsContact CE1-CG 3.42Å; E131-K135 WeakPolarHBondContact O-CB 3.2Å; E131-K135 PolarHBondContact O-N 2.78Å; V132-K135 PolarHBondContact O-N 2.9Å; K135-L137 PolarHBondContact O-N 3.45Å; K135-E138 PolarHBondContact O-N 3.19Å; K135-L139 HydrophobicContact CD-CG 4.49Å; K135-L139 HydrophobicContact CG-CD1 4.3Å; K135-L139 HydrophobicContact CG-CG 4.47Å; K135-L139 VanDerWaalsContact O-CG 3.29Å; K135-L139 WeakPolarHBondContact O-CG 3.2Å; K135-L139 PolarHBondContact O-N 3.33Å
136V98.6Very high97.5Very high0 Ų042.4 Ų42.40%024%0.237CC..Hα-helixtrans-59.2-46.2175.2170.90000110.9L95 V99 I122 V132 V134 E138 L139 L140 V162L95-V136 HydrophobicContact CD1-CG2 4.23Å; L95-V136 HydrophobicContact CD2-CG2 3.71Å; L95-V136 HydrophobicContact CG-CG2 4.05Å; V99-V136 HydrophobicContact CG2-CG1 4.23Å; V99-V136 HydrophobicContact CG2-CG2 4.5Å; I122-V136 HydrophobicContact CG2-CG1 4.31Å; V132-V136 HydrophobicContact CG1-CG2 4.25Å; V132-V136 WeakPolarHBondContact O-CG2 3.33Å; V132-V136 PolarHBondContact O-N 2.89Å; V134-V136 VanDerWaalsContact C-N 3.34Å; V134-V136 PolarHBondContact O-N 3.42Å; V136-E138 VanDerWaalsContact C-N 3.34Å; V136-E138 PolarHBondContact O-N 3.17Å; V136-L139 PolarHBondContact O-N 3.32Å; V136-L140 HydrophobicContact CG1-CD1 3.79Å; V136-L140 HydrophobicContact CG1-CG 4.26Å; V136-L140 WeakPolarHBondContact O-CB 3.22Å; V136-L140 VanDerWaalsContact O-CG 3.25Å; V136-L140 WeakPolarHBondContact O-CG 3.19Å; V136-L140 PolarHBondContact O-N 3.27Å; V136-V162 HydrophobicContact CG1-CG1 4.37Å; V136-V162 HydrophobicContact CG1-CG2 3.83Å
137L98.7Very high97.6Very high0 Ų045.7 Ų45.70%025%0.249CC..Hα-helixtrans-59.6-44.6176.9-67.9171.4000111.9T133 V134 K135 L140 S141 L156 V162 M180 W185 N189 V190T133-L137 HydrophobicContact CG2-CD1 4.39Å; T133-L137 WeakPolarHBondContact O-CG 3.3Å; T133-L137 PolarHBondContact O-N 2.98Å; V134-L137 WeakPolarHBondContact O-CB 3.29Å; V134-L137 PolarHBondContact O-N 3.25Å; K135-L137 PolarHBondContact O-N 3.45Å; L137-L140 PolarHBondContact O-N 3.32Å; L137-S141 PolarHBondContact O-N 3.33Å; L137-S141 PolarHBondContact O-OG 3.37Å; L137-L156 HydrophobicContact CD2-CD1 3.77Å; L137-V162 HydrophobicContact CD2-CG2 3.92Å; L137-M180 HydrophobicContact CD1-CE 4.05Å; L137-M180 HydrophobicContact CD1-CG 4.18Å; L137-M180 HydrophobicContact CD1-SD 4.49Å; L137-W185 HydrophobicContact CB-CD2 3.93Å; L137-W185 HydrophobicContact CB-CE3 4.26Å; L137-W185 HydrophobicContact CB-CG 4.48Å; L137-W185 HydrophobicContact CB-CH2 3.95Å; L137-W185 HydrophobicContact CB-CZ2 3.68Å; L137-W185 HydrophobicContact CB-CZ3 4.26Å; L137-W185 HydrophobicContact CD1-CB 4.19Å; L137-W185 HydrophobicContact CD1-CD2 4.06Å; L137-W185 HydrophobicContact CD1-CE3 4.44Å; L137-W185 HydrophobicContact CD1-CG 3.95Å; L137-W185 WeakPolarHBondContact O-CH2 3.39Å; L137-W185 VanDerWaalsContact O-CZ2 3.24Å; L137-W185 WeakPolarHBondContact O-CZ2 3.06Å; L137-N189 HydrophobicContact CD2-CB 3.79Å; L137-V190 HydrophobicContact CD1-CG2 3.99Å; L137-V190 HydrophobicContact CD2-CG2 4.27Å
138E98.4Very high97.7Very high69 Ų6948 Ų4832%0.32225%0.253SS..Hα-helixtrans-60.7-46.4176.9-72.5175.8175.100112.2V134 K135 V136 S141 K142 R183 W185V134-E138 HydrophobicContact CG1-CG 4.38Å; V134-E138 WeakPolarHBondContact O-CG 3.45Å; V134-E138 PolarHBondContact O-N 2.98Å; K135-E138 PolarHBondContact O-N 3.19Å; V136-E138 VanDerWaalsContact C-N 3.34Å; V136-E138 PolarHBondContact O-N 3.17Å; E138-S141 PolarHBondContact O-N 2.87Å; E138-S141 PolarHBondContact O-OG 3.03Å; E138-K142 PolarHBondContact O-N 3.18Å; E138-R183 IonicContact OE1-NE 2.71Å; E138-W185 HydrophobicContact CG-CZ2 4.46Å
139L98.5Very high97.7Very high2 Ų246.4 Ų46.41%0.0124%0.244CC..Hα-helixtrans-62-47.8176.7-67.3179.8000111Y96 V99 E100 K135 V136 S141 K142 H143Y96-L139 HydrophobicContact CD1-CD1 3.58Å; Y96-L139 HydrophobicContact CG-CD1 4.11Å; V99-L139 HydrophobicContact CB-CD1 4.46Å; V99-L139 HydrophobicContact CG1-CB 3.54Å; V99-L139 HydrophobicContact CG1-CD1 4.29Å; E100-L139 VanDerWaalsContact CD-CD2 3.44Å; E100-L139 HydrophobicContact CG-CB 4.27Å; E100-L139 HydrophobicContact CG-CD1 4.15Å; E100-L139 HydrophobicContact CG-CD2 3.83Å; E100-L139 HydrophobicContact CG-CG 4.29Å; E100-L139 WeakPolarHBondContact OE1-CD2 3.4Å; K135-L139 HydrophobicContact CD-CG 4.49Å; K135-L139 HydrophobicContact CG-CD1 4.3Å; K135-L139 HydrophobicContact CG-CG 4.47Å; K135-L139 VanDerWaalsContact O-CG 3.29Å; K135-L139 WeakPolarHBondContact O-CG 3.2Å; K135-L139 PolarHBondContact O-N 3.33Å; V136-L139 PolarHBondContact O-N 3.32Å; L139-S141 VanDerWaalsContact C-N 3.27Å; L139-S141 PolarHBondContact O-N 2.76Å; L139-K142 HydrophobicContact CD2-CD 4.39Å; L139-K142 VanDerWaalsContact CD2-NZ 3.31Å; L139-K142 WeakPolarHBondContact O-CB 3.39Å; L139-K142 PolarHBondContact O-N 3.32Å; L139-H143 PolarHBondContact O-CD2 3.19Å; L139-H143 VanDerWaalsContact O-CD2 3.3Å
140L98.6Very high97.8Very high0 Ų052 Ų520%028%0.283CS..Hα-helixtrans-58.6-37.4177.8-67.8172.2000112.5V99 I122 V136 L137 K142 H143 Y144 L156 L160 V162V99-L140 HydrophobicContact CG1-CD2 3.63Å; V99-L140 HydrophobicContact CG1-CG 3.89Å; I122-L140 HydrophobicContact CD1-CD1 4.02Å; I122-L140 HydrophobicContact CD1-CD2 3.48Å; I122-L140 VanDerWaalsContact CD1-CD2 3.48Å; I122-L140 HydrophobicContact CD1-CG 4.34Å; V136-L140 HydrophobicContact CG1-CD1 3.79Å; V136-L140 HydrophobicContact CG1-CG 4.26Å; V136-L140 WeakPolarHBondContact O-CB 3.22Å; V136-L140 VanDerWaalsContact O-CG 3.25Å; V136-L140 WeakPolarHBondContact O-CG 3.19Å; V136-L140 PolarHBondContact O-N 3.27Å; L137-L140 PolarHBondContact O-N 3.32Å; L140-K142 PolarHBondContact O-N 2.96Å; L140-H143 PolarHBondContact O-N 2.92Å; L140-Y144 HydrophobicContact CD2-CD2 4.25Å; L140-Y144 HydrophobicContact CD2-CE2 4.16Å; L140-Y144 WeakPolarHBondContact O-CD2 3.11Å; L140-Y144 PolarHBondContact O-N 2.86Å; L140-L156 HydrophobicContact CB-CD2 3.92Å; L140-L156 HydrophobicContact CD1-CD1 4.04Å; L140-L160 HydrophobicContact CD1-CD2 4.42Å; L140-L160 HydrophobicContact CD2-CD2 4.15Å; L140-V162 HydrophobicContact CD1-CG2 3.76Å
141S97.9Very high97.9Very high45 Ų4558.1 Ų58.132%0.31531%0.309SS..Hα-helixtrans-64.3-21.1176.253.80000115.1L137 E138 L139 H143 C146L137-S141 PolarHBondContact O-N 3.33Å; L137-S141 PolarHBondContact O-OG 3.37Å; E138-S141 PolarHBondContact O-N 2.87Å; E138-S141 PolarHBondContact O-OG 3.03Å; L139-S141 VanDerWaalsContact C-N 3.27Å; L139-S141 PolarHBondContact O-N 2.76Å; S141-H143 VanDerWaalsContact C-N 3.28Å; S141-C146 VanDerWaalsContact CB-SG 3.56Å
142K98.1Very high97.9Very high133 Ų13354.3 Ų54.358%0.57831%0.305SS*.Hα-helixtrans-70.5-29.4174.2-57.5179.5-170.5171.80111.7E100 E138 L139 L140E100-K142 IonicContact OE1-NZ 2.84Å; E100-K142 PolarHBondContact OE1-NZ 3.48Å; E138-K142 PolarHBondContact O-N 3.18Å; L139-K142 HydrophobicContact CD2-CD 4.39Å; L139-K142 VanDerWaalsContact CD2-NZ 3.31Å; L139-K142 WeakPolarHBondContact O-CB 3.39Å; L139-K142 PolarHBondContact O-N 3.32Å; L140-K142 PolarHBondContact O-N 2.96Å
143H97.8Very high97.9Very high45 Ų4557.1 Ų57.121%0.20832%0.315CS..Hα-helixtrans-104.1-27.6-173.6-60.5-87.3000112.9E100 G104 K108 L139 L140 S141E100-H143 PolarHBondContact O-CE1 3.07Å; E100-H143 VanDerWaalsContact O-CE1 3.3Å; G104-H143 VanDerWaalsContact CA-CG 3.47Å; G104-H143 PolarHBondContact O-ND1 2.76Å; K108-H143 WeakPolarHBondContact CE-O 3.46Å; K108-H143 PolarHBondContact NZ-O 2.79Å; L139-H143 PolarHBondContact O-CD2 3.19Å; L139-H143 VanDerWaalsContact O-CD2 3.3Å; L140-H143 PolarHBondContact O-N 2.92Å; S141-H143 VanDerWaalsContact C-N 3.28Å
144Y97.9Very high97.9Very high5 Ų560.1 Ų60.12%0.0233%0.328CS..SBendtrans-117.9138.8-173.3-68.3-87000112.2W103 K108 V111 L140 C146 P157 Y159 L160W103-Y144 PolarHBondContact O-OH 3.33Å; K108-Y144 HydrophobicContact CG-CE1 4.1Å; V111-Y144 HydrophobicContact CB-CE1 4.22Å; V111-Y144 WeakPolarHBondContact CB-OH 3.17Å; V111-Y144 HydrophobicContact CG1-CE1 3.78Å; L140-Y144 HydrophobicContact CD2-CD2 4.25Å; L140-Y144 HydrophobicContact CD2-CE2 4.16Å; L140-Y144 WeakPolarHBondContact O-CD2 3.11Å; L140-Y144 PolarHBondContact O-N 2.86Å; Y144-C146 PolarHBondContact O-N 2.89Å; Y144-C146 VanDerWaalsContact O-N 3.14Å; Y144-P157 HydrophobicContact CD1-CG 4.42Å; Y144-Y159 HydrophobicContact CD1-CE2 4.08Å; Y144-Y159 HydrophobicContact CE1-CE2 4.18Å; Y144-L160 HydrophobicContact CD1-CD2 3.82Å; Y144-L160 HydrophobicContact CD2-CD2 3.47Å; Y144-L160 VanDerWaalsContact CD2-CD2 3.47Å; Y144-L160 HydrophobicContact CE1-CD2 4.02Å; Y144-L160 HydrophobicContact CE2-CD2 3.72Å; Y144-L160 HydrophobicContact CG-CD2 3.51Å
145P95.9Very high98Very high88 Ų8860.6 Ų60.657%0.57133%0.331SS*.PPolyproline II helixtrans-66.4116.6-179.827.7-33.1000110.1P157P145-P157 HydrophobicContact CG-CG 4.25Å; P145-P157 WeakPolarHBondContact O-CD 3.34Å; P145-P157 VanDerWaalsContact O-CG 3.32Å; P145-P157 WeakPolarHBondContact O-CG 3.36Å
146C96.4Very high98Very high42 Ų4256.7 Ų56.728%0.28431%0.314SS..PPolyproline II helixtrans-92.2140.1174.6-66.20000110.5S141 Y144 V155S141-C146 VanDerWaalsContact CB-SG 3.56Å; Y144-C146 PolarHBondContact O-N 2.89Å; Y144-C146 VanDerWaalsContact O-N 3.14Å; C146-V155 CarbonylContact C-O 3.59Å; C146-V155 WeakPolarHBondContact CA-O 3.49Å
147L96.5Very high97.9Very high127 Ų12757.2 Ų57.267%0.66532%0.318SS*.EExtended strand (participates in β ladder)trans-96.1163.4168.7-60.8176.2000109.8K154 V155L147-K154 CarbonylContact O-C 3.51Å; L147-K154 WeakPolarHBondContact O-CA 3.38Å; L147-V155 PolarHBondContact N-O 2.83Å; L147-V155 PolarHBondContact O-N 2.65Å
148V97.9Very high97.8Very high100 Ų10061.1 Ų61.161%0.60635%0.345SS*.EExtended strand (participates in β ladder)trans-110.9122.2167.8-178.80000107.6G152 Y153V148-G152 VanDerWaalsContact CG1-C 3.45Å; V148-Y153 WeakPolarHBondContact CA-O 3.27Å
149N97.7Very high97.7Very high37 Ų3758.6 Ų58.620%0.19833%0.333CS..  trans-74.5175.2-179.869.416.2000111.9K151 G152 Y153 V155 S186 E188N149-K151 PolarHBondContact O-N 3.46Å; N149-K151 WeakPolarHBondContact OD1-CA 3.24Å; N149-K151 PolarHBondContact OD1-N 3.32Å; N149-G152 PolarHBondContact O-N 3.33Å; N149-G152 PolarHBondContact OD1-N 3.4Å; N149-Y153 PolarHBondContact N-O 3.03Å; N149-Y153 PolarHBondContact OD1-N 3.18Å; N149-Y153 PolarHBondContact OD1-O 2.98Å; N149-V155 HydrophobicContact CB-CG2 3.89Å; N149-S186 PolarHBondContact ND2-OG 3.27Å; N149-E188 PolarHBondContact ND2-OE2 3.07Å
150S98Very high97.7Very high130 Ų13058.5 Ų58.591%0.90933%0.332SS*.THydrogen-bonded Turntrans-61.5-9.9-179.758.30000115
151K97.9Very high97.7Very high168 Ų16860.8 Ų60.873%0.7334%0.341SS*.THydrogen-bonded Turntrans-100.72.6176-64.3-175.4178.4-179.50113.3N149 Y153N149-K151 PolarHBondContact O-N 3.46Å; N149-K151 WeakPolarHBondContact OD1-CA 3.24Å; N149-K151 PolarHBondContact OD1-N 3.32Å; K151-Y153 HydrophobicContact CB-CD2 3.72Å; K151-Y153 HydrophobicContact CB-CE2 4Å; K151-Y153 VanDerWaalsContact O-CD2 3.23Å; K151-Y153 WeakPolarHBondContact O-CD2 3.39Å; K151-Y153 VanDerWaalsContact O-CE2 3.26Å; K151-Y153 WeakPolarHBondContact O-CE2 3.4Å
152G98Very high97.7Very high53 Ų5358.7 Ų58.755%0.54633%0.326SS..SBendtrans84.215.8179.100000115V148 N149V148-G152 VanDerWaalsContact CG1-C 3.45Å; N149-G152 PolarHBondContact O-N 3.33Å; N149-G152 PolarHBondContact OD1-N 3.4Å
153Y98.7Very high97.7Very high66 Ų6653 Ų5326%0.25930%0.301SS..  trans-107.2143.3-178.7-64.1-91.9000112.3V148 N149 K151 K181 G184 W185V148-Y153 WeakPolarHBondContact CA-O 3.27Å; N149-Y153 PolarHBondContact N-O 3.03Å; N149-Y153 PolarHBondContact OD1-N 3.18Å; N149-Y153 PolarHBondContact OD1-O 2.98Å; K151-Y153 HydrophobicContact CB-CD2 3.72Å; K151-Y153 HydrophobicContact CB-CE2 4Å; K151-Y153 VanDerWaalsContact O-CD2 3.23Å; K151-Y153 WeakPolarHBondContact O-CD2 3.39Å; K151-Y153 VanDerWaalsContact O-CE2 3.26Å; K151-Y153 WeakPolarHBondContact O-CE2 3.4Å; Y153-K181 HydrophobicContact CE1-CB 4.5Å; Y153-K181 HydrophobicContact CE1-CG 3.85Å; Y153-G184 WeakPolarHBondContact CA-O 3.46Å; Y153-W185 WeakPolarHBondContact CD1-O 3.46Å
154K98.7Very high97.6Very high63 Ų6350.8 Ų50.827%0.27429%0.292SS..EExtended strand (participates in β ladder)trans-65.7135176.4-68.2173.9-72.7177.40111.5L147 R183 G184 W185 S186 N189L147-K154 CarbonylContact O-C 3.51Å; L147-K154 WeakPolarHBondContact O-CA 3.38Å; K154-R183 VanDerWaalsContact CE-O 3.31Å; K154-R183 WeakPolarHBondContact CE-O 3.31Å; K154-R183 PolarHBondContact NZ-O 2.91Å; K154-G184 WeakPolarHBondContact CB-O 3.42Å; K154-G184 WeakPolarHBondContact CE-O 3.21Å; K154-G184 PolarHBondContact N-O 3.26Å; K154-W185 HydrophobicContact CB-CD2 4.17Å; K154-W185 HydrophobicContact CB-CE3 3.52Å; K154-W185 HydrophobicContact CB-CH2 4.45Å; K154-W185 HydrophobicContact CB-CZ3 3.7Å; K154-W185 HydrophobicContact CD-CE3 4.49Å; K154-W185 HydrophobicContact CD-CH2 4.4Å; K154-W185 HydrophobicContact CD-CZ2 4.34Å; K154-W185 HydrophobicContact CD-CZ3 4.44Å; K154-S186 WeakPolarHBondContact O-CB 3.47Å; K154-S186 PolarHBondContact O-N 3.2Å; K154-N189 PolarHBondContact O-ND2 2.97Å
155V98.6Very high97.2Very high14 Ų1451.2 Ų51.29%0.08530%0.297CS..EExtended strand (participates in β ladder)trans-130.5126.5177.9-171.60000109C146 L147 N149 N189C146-V155 CarbonylContact C-O 3.59Å; C146-V155 WeakPolarHBondContact CA-O 3.49Å; L147-V155 PolarHBondContact N-O 2.83Å; L147-V155 PolarHBondContact O-N 2.65Å; N149-V155 HydrophobicContact CB-CG2 3.89Å; V155-N189 WeakPolarHBondContact CA-OD1 3.35Å
156L98.4Very high97Very high3 Ų350 Ų502%0.01629%0.286CS..  trans-63.4156.6171.6-71172.5000110.4L137 L140 L160 R161 W185 N189L137-L156 HydrophobicContact CD2-CD1 3.77Å; L140-L156 HydrophobicContact CB-CD2 3.92Å; L140-L156 HydrophobicContact CD1-CD1 4.04Å; L156-L160 WeakPolarHBondContact CB-O 3.27Å; L156-L160 HydrophobicContact CD1-CG 4.46Å; L156-L160 HydrophobicContact CD2-CD2 4.48Å; L156-R161 PolarHBondContact O-NH1 3.15Å; L156-W185 HydrophobicContact CG-CZ3 4.47Å; L156-N189 WeakPolarHBondContact CB-OD1 3.44Å; L156-N189 HydrophobicContact CD1-CB 4.41Å; L156-N189 PolarHBondContact N-OD1 3.35Å
157P97.6Very high96.7Very high12 Ų1249.7 Ų49.78%0.07829%0.29CS..  trans-51.4148.2174.4-17.123.9000111.8Y144 P145 Y159 L160 R161Y144-P157 HydrophobicContact CD1-CG 4.42Å; P145-P157 HydrophobicContact CG-CG 4.25Å; P145-P157 WeakPolarHBondContact O-CD 3.34Å; P145-P157 VanDerWaalsContact O-CG 3.32Å; P145-P157 WeakPolarHBondContact O-CG 3.36Å; P157-Y159 HydrophobicContact CB-CD1 3.75Å; P157-Y159 HydrophobicContact CB-CD2 4.12Å; P157-Y159 HydrophobicContact CB-CE1 3.31Å; P157-Y159 HydrophobicContact CB-CE2 3.68Å; P157-Y159 HydrophobicContact CB-CG 4.18Å; P157-Y159 HydrophobicContact CG-CE1 4.26Å; P157-Y159 HydrophobicContact CG-CE2 4.02Å; P157-Y159 PolarHBondContact O-N 2.98Å; P157-L160 PolarHBondContact O-N 3.04Å; P157-R161 PolarHBondContact O-NH1 3.01Å
158S96.3Very high96.4Very high81 Ų8144 Ų4457%0.56626%0.261SS*.THydrogen-bonded Turntrans-52.4-26.7-175.850.70000114.7
159Y97.1Very high96.1Very high17 Ų1740.5 Ų40.57%0.06724%0.241CC..THydrogen-bonded Turntrans-89.66.4-178.252.9-97.1000115V111 H112 A115 G118 C119 V120 Y144 P157V111-Y159 HydrophobicContact CG1-CD2 3.83Å; V111-Y159 HydrophobicContact CG1-CE2 4.11Å; V111-Y159 WeakPolarHBondContact O-CD2 3.45Å; H112-Y159 HydrophobicContact CB-CE2 4.49Å; H112-Y159 AromaticContact ND1-CE1 3.87Å; H112-Y159 AromaticContact ND1-CZ 3.51Å; H112-Y159 PolarHBondContact ND1-OH 3.07Å; A115-Y159 VanDerWaalsContact CA-CD1 3.49Å; A115-Y159 HydrophobicContact CB-CD1 3.57Å; A115-Y159 HydrophobicContact CB-CE1 3.94Å; A115-Y159 HydrophobicContact CB-CG 4.39Å; G118-Y159 WeakPolarHBondContact O-CA 3.26Å; C119-Y159 CarbonylContact C-O 3.51Å; C119-Y159 WeakPolarHBondContact CA-O 3.29Å; V120-Y159 PolarHBondContact N-O 3.09Å; Y144-Y159 HydrophobicContact CD1-CE2 4.08Å; Y144-Y159 HydrophobicContact CE1-CE2 4.18Å; P157-Y159 HydrophobicContact CB-CD1 3.75Å; P157-Y159 HydrophobicContact CB-CD2 4.12Å; P157-Y159 HydrophobicContact CB-CE1 3.31Å; P157-Y159 HydrophobicContact CB-CE2 3.68Å; P157-Y159 HydrophobicContact CB-CG 4.18Å; P157-Y159 HydrophobicContact CG-CE1 4.26Å; P157-Y159 HydrophobicContact CG-CE2 4.02Å; P157-Y159 PolarHBondContact O-N 2.98Å
160L98.3Very high95.6Very high0 Ų046.5 Ų46.50%026%0.262CS..EExtended strand (participates in β ladder)trans-141123.1-177.4-179.163.4000111.8V111 V120 I122 L140 Y144 L156 P157V111-L160 HydrophobicContact CG1-CB 4.49Å; V111-L160 HydrophobicContact CG1-CD1 4.27Å; V120-L160 HydrophobicContact CB-CD1 4.47Å; V120-L160 WeakPolarHBondContact O-CA 3.39Å; I122-L160 HydrophobicContact CD1-CD1 3.86Å; I122-L160 HydrophobicContact CG1-CD1 4.18Å; L140-L160 HydrophobicContact CD1-CD2 4.42Å; L140-L160 HydrophobicContact CD2-CD2 4.15Å; Y144-L160 HydrophobicContact CD1-CD2 3.82Å; Y144-L160 HydrophobicContact CD2-CD2 3.47Å; Y144-L160 VanDerWaalsContact CD2-CD2 3.47Å; Y144-L160 HydrophobicContact CE1-CD2 4.02Å; Y144-L160 HydrophobicContact CE2-CD2 3.72Å; Y144-L160 HydrophobicContact CG-CD2 3.51Å; L156-L160 WeakPolarHBondContact CB-O 3.27Å; L156-L160 HydrophobicContact CD1-CG 4.46Å; L156-L160 HydrophobicContact CD2-CD2 4.48Å; P157-L160 PolarHBondContact O-N 3.04Å
161R98.3Very high95.3Very high48 Ų4844.8 Ų44.818%0.18124%0.242CC..EExtended strand (participates in β ladder)trans-138.4174.2178-67.1-66.1-179.5-92.14.5111.1V120 V121 I122 L156 P157 E188 N189V120-R161 PolarHBondContact O-N 3.32Å; V121-R161 CarbonylContact C-O 3.4Å; V121-R161 WeakPolarHBondContact CA-O 3.22Å; V121-R161 HydrophobicContact CG1-CB 4.36Å; V121-R161 HydrophobicContact CG2-CB 4.33Å; I122-R161 PolarHBondContact N-O 3.35Å; L156-R161 PolarHBondContact O-NH1 3.15Å; P157-R161 PolarHBondContact O-NH1 3.01Å; R161-E188 VanDerWaalsContact CD-O 3.24Å; R161-E188 WeakPolarHBondContact CD-O 3.31Å; R161-E188 PolarHBondContact NE-O 3.27Å; R161-N189 WeakPolarHBondContact CD-O 3.31Å
162V98.4Very high95.1Very high0 Ų038.2 Ų38.20%022%0.216CC..EExtended strand (participates in β ladder)trans-122.3144.8175.2178.90000109.4I122 P124 V136 L137 L140 N189 V190 S191I122-V162 CarbonylContact O-C 3.56Å; I122-V162 VanDerWaalsContact O-CA 3.29Å; I122-V162 WeakPolarHBondContact O-CA 3.19Å; P124-V162 HydrophobicContact CG-CG1 4.35Å; V136-V162 HydrophobicContact CG1-CG1 4.37Å; V136-V162 HydrophobicContact CG1-CG2 3.83Å; L137-V162 HydrophobicContact CD2-CG2 3.92Å; L140-V162 HydrophobicContact CD1-CG2 3.76Å; V162-N189 PolarHBondContact N-O 3.31Å; V162-V190 HydrophobicContact CB-CG2 4.31Å; V162-V190 WeakPolarHBondContact O-CA 3.39Å; V162-S191 PolarHBondContact O-N 2.93Å
163I97.6Very high95Very high13 Ų1337.8 Ų37.87%0.06720%0.201CC..EExtended strand (participates in β ladder)trans-125.4118.7166.3-175.2172.6000109.8S5 V121 I122 R123 P124 S191S5-I163 WeakPolarHBondContact OG-CD1 3.37Å; V121-I163 HydrophobicContact CG1-CB 3.65Å; V121-I163 HydrophobicContact CG1-CG2 3.5Å; I122-I163 PolarHBondContact O-N 2.85Å; R123-I163 WeakPolarHBondContact CA-O 3.49Å; R123-I163 HydrophobicContact CB-CG2 3.58Å; R123-I163 HydrophobicContact CG-CG2 3.76Å; P124-I163 WeakPolarHBondContact CD-O 3.36Å; I163-S191 WeakPolarHBondContact CA-O 3.46Å
164Q96.1Very high94.9Very high0 Ų040.1 Ų40.10%021%0.209CC..EExtended strand (participates in β ladder)trans-86113.6171.4-179.762.343.600107.9P124 P129 T133 D166 V168 I176 S191 F192 G193P124-Q164 VanDerWaalsContact CG-OE1 3.27Å; P129-Q164 HydrophobicContact CB-CG 4.02Å; T133-Q164 PolarHBondContact OG1-OE1 3.5Å; Q164-D166 PolarHBondContact NE2-O 3.32Å; Q164-V168 HydrophobicContact CB-CG2 4.44Å; Q164-V168 HydrophobicContact CG-CG2 3.88Å; Q164-V168 VanDerWaalsContact O-CG2 3.3Å; Q164-V168 WeakPolarHBondContact O-CG2 3.44Å; Q164-I176 HydrophobicContact CG-CD1 4.25Å; Q164-S191 PolarHBondContact N-O 3.49Å; Q164-S191 VanDerWaalsContact N-O 3.11Å; Q164-F192 HydrophobicContact CB-CD1 4.2Å; Q164-F192 HydrophobicContact CB-CE1 4.42Å; Q164-G193 PolarHBondContact O-N 3.38Å
165G89.4Confident94.8Very high13 Ų1342 Ų4213%0.13422%0.219CC..  trans-103.5-26.4-178.700000114.4G193G165-G193 CarbonylContact C-O 3.58Å; G165-G193 WeakPolarHBondContact CA-O 3.14Å; G165-G193 VanDerWaalsContact O-O 3.07Å
166D91.1Very high94.8Very high62 Ų6241.3 Ų41.333%0.33222%0.215SC..SBendtrans-93.6147.9-178.3-177.747.5000112.4D125 Q164 V168D125-D166 WeakPolarHBondContact O-CB 3Å; Q164-D166 PolarHBondContact NE2-O 3.32Å; D166-V168 WeakPolarHBondContact O-CG2 3.43Å; D166-V168 PolarHBondContact O-N 2.88Å; D166-V168 VanDerWaalsContact O-N 3.07Å
167G89.5Confident94.8Very high37 Ų3743.4 Ų43.438%0.38123%0.226SC..SBendtrans64.412.4175.900000115.7T172G167-T172 PolarHBondContact O-OG1 3.28Å
168V91.4Very high94.8Very high7 Ų748.6 Ų48.64%0.04225%0.247CC..  trans-82.1127.4-174.3-176.30000112.1Q164 D166 M173 F192 G193 A194 A197Q164-V168 HydrophobicContact CB-CG2 4.44Å; Q164-V168 HydrophobicContact CG-CG2 3.88Å; Q164-V168 VanDerWaalsContact O-CG2 3.3Å; Q164-V168 WeakPolarHBondContact O-CG2 3.44Å; D166-V168 WeakPolarHBondContact O-CG2 3.43Å; D166-V168 PolarHBondContact O-N 2.88Å; D166-V168 VanDerWaalsContact O-N 3.07Å; V168-M173 HydrophobicContact CG1-CE 4.45Å; V168-M173 HydrophobicContact CG1-CG 3.51Å; V168-M173 HydrophobicContact CG1-SD 3.9Å; V168-F192 HydrophobicContact CG1-CB 4.07Å; V168-F192 HydrophobicContact CG1-CD1 4.31Å; V168-F192 HydrophobicContact CG1-CG 4.5Å; V168-F192 HydrophobicContact CG2-CD1 4.39Å; V168-G193 VanDerWaalsContact CB-O 3.29Å; V168-G193 WeakPolarHBondContact CB-O 3.36Å; V168-G193 VanDerWaalsContact CG2-O 3.26Å; V168-G193 WeakPolarHBondContact CG2-O 3.44Å; V168-A194 HydrophobicContact CB-CB 4.27Å; V168-A194 HydrophobicContact CG1-CB 3.99Å; V168-A197 WeakPolarHBondContact O-CB 3.39Å
169S90.4Very high94.9Very high27 Ų2745.1 Ų45.119%0.18922%0.223CC..  trans-146.8175.3176.270.70000109.9D171 T172 M173S169-D171 VanDerWaalsContact C-N 3.25Å; S169-D171 PolarHBondContact O-N 3.46Å; S169-T172 PolarHBondContact N-OG1 3.07Å; S169-T172 PolarHBondContact O-OG1 2.74Å; S169-T172 PolarHBondContact OG-N 3.08Å; S169-T172 PolarHBondContact OG-OG1 2.73Å; S169-M173 WeakPolarHBondContact O-CB 3.46Å; S169-M173 VanDerWaalsContact O-CE 3.31Å; S169-M173 WeakPolarHBondContact O-CE 3.26Å; S169-M173 VanDerWaalsContact O-CG 3.27Å; S169-M173 WeakPolarHBondContact O-CG 3.27Å; S169-M173 PolarHBondContact O-N 2.93Å
170Y88.7Confident95Very high163 Ų16344.4 Ų44.464%0.63922%0.22SC*.Hα-helixtrans-57.1-39.5176.9-177.7-129000112.9R174Y170-R174 VanDerWaalsContact CE1-CZ 3.49Å; Y170-R174 VanDerWaalsContact CE1-NH1 3.31Å; Y170-R174 VanDerWaalsContact CE2-NH1 3.33Å; Y170-R174 PolarHBondContact OH-NH1 3.2Å
171D91.5Very high95Very high94 Ų9450.3 Ų50.350%0.50325%0.246SC..Hα-helixtrans-79.7-46.6-178.9-61.8-48.4000111.6S169 M173 R174 E175S169-D171 VanDerWaalsContact C-N 3.25Å; S169-D171 PolarHBondContact O-N 3.46Å; D171-M173 VanDerWaalsContact C-N 3.31Å; D171-M173 PolarHBondContact O-N 3.38Å; D171-R174 WeakPolarHBondContact O-CB 3.48Å; D171-R174 PolarHBondContact O-N 2.51Å; D171-R174 IonicContact OD1-CZ 2.72Å; D171-R174 IonicContact OD1-NH2 3.48Å; D171-R174 PolarHBondContact OD1-NH2 3.02Å; D171-E175 PolarHBondContact O-N 2.8Å; D171-E175 VanDerWaalsContact O-N 3.15Å
172T94.1Very high95Very high29 Ų2953 Ų5318%0.17826%0.264CS..Hα-helixtrans-64.8-33.1179.655.90000112.4G167 S169 R174 E175 I176G167-T172 PolarHBondContact O-OG1 3.28Å; S169-T172 PolarHBondContact N-OG1 3.07Å; S169-T172 PolarHBondContact O-OG1 2.74Å; S169-T172 PolarHBondContact OG-N 3.08Å; S169-T172 PolarHBondContact OG-OG1 2.73Å; T172-R174 VanDerWaalsContact C-N 3.31Å; T172-R174 PolarHBondContact O-N 2.86Å; T172-E175 PolarHBondContact O-N 3Å; T172-I176 WeakPolarHBondContact O-CD1 3.29Å; T172-I176 WeakPolarHBondContact O-CG1 3.31Å; T172-I176 PolarHBondContact O-N 2.68Å
173M94.8Very high95Very high45 Ų4558.5 Ų58.522%0.22229%0.285CS..Hα-helixtrans-58.7-40.6171.6-78.9-173.5-72.700112.5V168 S169 D171 L177 F192V168-M173 HydrophobicContact CG1-CE 4.45Å; V168-M173 HydrophobicContact CG1-CG 3.51Å; V168-M173 HydrophobicContact CG1-SD 3.9Å; S169-M173 WeakPolarHBondContact O-CB 3.46Å; S169-M173 VanDerWaalsContact O-CE 3.31Å; S169-M173 WeakPolarHBondContact O-CE 3.26Å; S169-M173 VanDerWaalsContact O-CG 3.27Å; S169-M173 WeakPolarHBondContact O-CG 3.27Å; S169-M173 PolarHBondContact O-N 2.93Å; D171-M173 VanDerWaalsContact C-N 3.31Å; D171-M173 PolarHBondContact O-N 3.38Å; M173-L177 WeakPolarHBondContact O-CB 3.27Å; M173-L177 VanDerWaalsContact O-CG 3.24Å; M173-L177 WeakPolarHBondContact O-CG 3.41Å; M173-L177 PolarHBondContact O-N 3.16Å; M173-F192 HydrophobicContact CG-CB 4.42Å; M173-F192 HydrophobicContact CG-CD1 4.03Å; M173-F192 HydrophobicContact CG-CD2 4.24Å; M173-F192 HydrophobicContact CG-CE1 4.38Å; M173-F192 HydrophobicContact CG-CG 3.96Å; M173-F192 HydrophobicContact SD-CB 4.03Å; M173-F192 HydrophobicContact SD-CD2 4.16Å; M173-F192 HydrophobicContact SD-CG 4.04Å
174R96Very high95Very high114 Ų11459 Ų5943%0.4329%0.293SS..Hα-helixtrans-65.2-42.3176.4-86-170.3-81-99-3.1111.9Y170 D171 T172 L177 K178Y170-R174 VanDerWaalsContact CE1-CZ 3.49Å; Y170-R174 VanDerWaalsContact CE1-NH1 3.31Å; Y170-R174 VanDerWaalsContact CE2-NH1 3.33Å; Y170-R174 PolarHBondContact OH-NH1 3.2Å; D171-R174 WeakPolarHBondContact O-CB 3.48Å; D171-R174 PolarHBondContact O-N 2.51Å; D171-R174 IonicContact OD1-CZ 2.72Å; D171-R174 IonicContact OD1-NH2 3.48Å; D171-R174 PolarHBondContact OD1-NH2 3.02Å; T172-R174 VanDerWaalsContact C-N 3.31Å; T172-R174 PolarHBondContact O-N 2.86Å; R174-L177 PolarHBondContact O-N 3.3Å; R174-K178 VanDerWaalsContact O-CB 3.28Å; R174-K178 WeakPolarHBondContact O-CB 3.45Å; R174-K178 PolarHBondContact O-N 3.1Å
175E97.7Very high95.1Very high103 Ų10359.1 Ų59.148%0.48129%0.293SS..Hα-helixtrans-66.6-42.5-179.1-65.917814800111.4I130 D171 T172 K178 A179I130-E175 HydrophobicContact CD1-CB 3.59Å; I130-E175 HydrophobicContact CD1-CG 4.46Å; I130-E175 HydrophobicContact CG1-CB 4Å; D171-E175 PolarHBondContact O-N 2.8Å; D171-E175 VanDerWaalsContact O-N 3.15Å; T172-E175 PolarHBondContact O-N 3Å; E175-K178 PolarHBondContact O-N 2.67Å; E175-A179 WeakPolarHBondContact O-CB 3.41Å; E175-A179 PolarHBondContact O-N 3.49Å
176I97.9Very high95.6Very high0 Ų059 Ų590%029%0.291CS..Hα-helixtrans-60.2-51.2173.9-64159.9000110.5P129 I130 T133 Q164 T172 K178 A179 M180 F192P129-I176 HydrophobicContact CB-CD1 4Å; I130-I176 HydrophobicContact CB-CG1 4.49Å; I130-I176 HydrophobicContact CG1-CG1 3.98Å; T133-I176 HydrophobicContact CG2-CG2 3.74Å; Q164-I176 HydrophobicContact CG-CD1 4.25Å; T172-I176 WeakPolarHBondContact O-CD1 3.29Å; T172-I176 WeakPolarHBondContact O-CG1 3.31Å; T172-I176 PolarHBondContact O-N 2.68Å; I176-K178 VanDerWaalsContact C-N 3.28Å; I176-K178 PolarHBondContact O-N 3.22Å; I176-A179 PolarHBondContact O-N 3.25Å; I176-A179 VanDerWaalsContact O-N 3.17Å; I176-M180 HydrophobicContact CG2-CG 4.36Å; I176-M180 HydrophobicContact CG2-SD 3.96Å; I176-M180 WeakPolarHBondContact O-CB 3.46Å; I176-M180 VanDerWaalsContact O-CG 3.3Å; I176-M180 WeakPolarHBondContact O-CG 3.25Å; I176-M180 PolarHBondContact O-N 2.76Å; I176-F192 HydrophobicContact CB-CE1 4.18Å; I176-F192 HydrophobicContact CB-CZ 4.34Å; I176-F192 HydrophobicContact CD1-CD1 4.44Å; I176-F192 HydrophobicContact CD1-CE1 3.78Å; I176-F192 HydrophobicContact CG2-CE1 3.84Å; I176-F192 HydrophobicContact CG2-CZ 3.96Å
177L98.3Very high95.9Very high47 Ų4758 Ų5825%0.24629%0.291CS..Hα-helixtrans-62.2-36.3180-72.2171000112.2M2 M173 R174 M180 K181 A187 F192M2-L177 HydrophobicContact CE-CD1 3.73Å; M2-L177 HydrophobicContact CE-CD2 3.91Å; M2-L177 HydrophobicContact CE-CG 4.5Å; M173-L177 WeakPolarHBondContact O-CB 3.27Å; M173-L177 VanDerWaalsContact O-CG 3.24Å; M173-L177 WeakPolarHBondContact O-CG 3.41Å; M173-L177 PolarHBondContact O-N 3.16Å; R174-L177 PolarHBondContact O-N 3.3Å; L177-M180 HydrophobicContact CD2-SD 4.34Å; L177-K181 WeakPolarHBondContact O-CB 3.3Å; L177-K181 PolarHBondContact O-N 3.09Å; L177-A187 HydrophobicContact CD2-CB 3.93Å; L177-F192 HydrophobicContact CD1-CE2 4.38Å; L177-F192 HydrophobicContact CD2-CE2 4.03Å; L177-F192 HydrophobicContact CD2-CZ 4.1Å; L177-F192 HydrophobicContact CG-CE2 4.13Å; L177-F192 HydrophobicContact CG-CZ 4.07Å
178K98.4Very high96.3Very high120 Ų12061.4 Ų61.452%0.52230%0.297SS..Hα-helixtrans-64.3-49.3172.9174.7168.5169.341.80111.2R174 E175 I176 M180 K181 D182R174-K178 VanDerWaalsContact O-CB 3.28Å; R174-K178 WeakPolarHBondContact O-CB 3.45Å; R174-K178 PolarHBondContact O-N 3.1Å; E175-K178 PolarHBondContact O-N 2.67Å; I176-K178 VanDerWaalsContact C-N 3.28Å; I176-K178 PolarHBondContact O-N 3.22Å; K178-M180 VanDerWaalsContact C-N 3.3Å; K178-M180 PolarHBondContact O-N 3.48Å; K178-K181 WeakPolarHBondContact O-CB 3.38Å; K178-K181 PolarHBondContact O-N 2.58Å; K178-K181 VanDerWaalsContact O-N 3.16Å; K178-D182 IonicContact NZ-OD1 3.78Å; K178-D182 PolarHBondContact NZ-OD1 3.31Å; K178-D182 IonicContact NZ-OD2 3.19Å; K178-D182 PolarHBondContact NZ-OD2 3.09Å; K178-D182 WeakPolarHBondContact O-CB 3.17Å; K178-D182 VanDerWaalsContact O-CG 3.22Å; K178-D182 PolarHBondContact O-N 3.32Å
179A98.4Very high96.6Very high9 Ų961.1 Ų61.17%0.07430%0.295CS..Hα-helixtrans-61.9-37179.400000112.7I130 V134 E175 I176 R183I130-A179 HydrophobicContact CG2-CB 3.43Å; I130-A179 VanDerWaalsContact CG2-CB 3.43Å; V134-A179 HydrophobicContact CG2-CB 4.05Å; E175-A179 WeakPolarHBondContact O-CB 3.41Å; E175-A179 PolarHBondContact O-N 3.49Å; I176-A179 PolarHBondContact O-N 3.25Å; I176-A179 VanDerWaalsContact O-N 3.17Å; A179-R183 PolarHBondContact O-N 3.48Å
180M98.6Very high97Very high1 Ų160.1 Ų60.11%0.00529%0.288CS..Hα-helixtrans-62.9-50.6171.5-73.3173.665.300111.2T133 L137 I176 L177 K178 D182 R183 G184 W185 S186 V190T133-M180 HydrophobicContact CG2-SD 4.25Å; L137-M180 HydrophobicContact CD1-CE 4.05Å; L137-M180 HydrophobicContact CD1-CG 4.18Å; L137-M180 HydrophobicContact CD1-SD 4.49Å; I176-M180 HydrophobicContact CG2-CG 4.36Å; I176-M180 HydrophobicContact CG2-SD 3.96Å; I176-M180 WeakPolarHBondContact O-CB 3.46Å; I176-M180 VanDerWaalsContact O-CG 3.3Å; I176-M180 WeakPolarHBondContact O-CG 3.25Å; I176-M180 PolarHBondContact O-N 2.76Å; L177-M180 HydrophobicContact CD2-SD 4.34Å; K178-M180 VanDerWaalsContact C-N 3.3Å; K178-M180 PolarHBondContact O-N 3.48Å; M180-D182 VanDerWaalsContact C-N 3.35Å; M180-D182 PolarHBondContact O-N 2.85Å; M180-R183 CarbonylContact O-C 3.54Å; M180-R183 PolarHBondContact O-N 3.07Å; M180-R183 VanDerWaalsContact O-N 3.15Å; M180-G184 PolarHBondContact O-N 3.14Å; M180-W185 HydrophobicContact CB-CB 3.99Å; M180-W185 HydrophobicContact CE-CB 4.37Å; M180-W185 HydrophobicContact CG-CB 4.46Å; M180-W185 WeakPolarHBondContact O-CB 3.34Å; M180-W185 PolarHBondContact O-N 3.03Å; M180-S186 WeakPolarHBondContact CE-O 3.33Å; M180-V190 HydrophobicContact CE-CB 3.88Å; M180-V190 HydrophobicContact CE-CG2 3.43Å; M180-V190 VanDerWaalsContact CE-CG2 3.43Å; M180-V190 HydrophobicContact SD-CB 4.04Å; M180-V190 HydrophobicContact SD-CG2 3.72Å
181K98.5Very high97.3Very high124 Ų12453.7 Ų53.754%0.53927%0.267SS..Hα-helixtrans-57.7-47.5179.3-177.1-174176-176.20111.4Y153 L177 K178 R183 G184Y153-K181 HydrophobicContact CE1-CB 4.5Å; Y153-K181 HydrophobicContact CE1-CG 3.85Å; L177-K181 WeakPolarHBondContact O-CB 3.3Å; L177-K181 PolarHBondContact O-N 3.09Å; K178-K181 WeakPolarHBondContact O-CB 3.38Å; K178-K181 PolarHBondContact O-N 2.58Å; K178-K181 VanDerWaalsContact O-N 3.16Å; K181-R183 PolarHBondContact O-N 3.37Å; K181-G184 PolarHBondContact O-N 3.16Å
182D98.4Very high97.5Very high104 Ų10449.5 Ų49.556%0.55624%0.244SC*.Hα-helixtrans-63.3-24.5-178.5-66.6-14.5000112.1K178 M180K178-D182 IonicContact NZ-OD1 3.78Å; K178-D182 PolarHBondContact NZ-OD1 3.31Å; K178-D182 IonicContact NZ-OD2 3.19Å; K178-D182 PolarHBondContact NZ-OD2 3.09Å; K178-D182 WeakPolarHBondContact O-CB 3.17Å; K178-D182 VanDerWaalsContact O-CG 3.22Å; K178-D182 PolarHBondContact O-N 3.32Å; M180-D182 VanDerWaalsContact C-N 3.35Å; M180-D182 PolarHBondContact O-N 2.85Å
183R98.2Very high97.4Very high116 Ų11648.1 Ų48.144%0.43824%0.236SC..THydrogen-bonded Turntrans-100.513.2176-67.8178.1177.1100.5-13114.3E138 K154 A179 M180 K181 W185E138-R183 IonicContact OE1-NE 2.71Å; K154-R183 VanDerWaalsContact CE-O 3.31Å; K154-R183 WeakPolarHBondContact CE-O 3.31Å; K154-R183 PolarHBondContact NZ-O 2.91Å; A179-R183 PolarHBondContact O-N 3.48Å; M180-R183 CarbonylContact O-C 3.54Å; M180-R183 PolarHBondContact O-N 3.07Å; M180-R183 VanDerWaalsContact O-N 3.15Å; K181-R183 PolarHBondContact O-N 3.37Å; R183-W185 PolarHBondContact O-N 3.1Å
184G98.3Very high97.1Very high23 Ų2346.4 Ų46.424%0.23723%0.229CC..THydrogen-bonded Turntrans71.426.3175.400000114.4Y153 K154 M180 K181Y153-G184 WeakPolarHBondContact CA-O 3.46Å; K154-G184 WeakPolarHBondContact CB-O 3.42Å; K154-G184 WeakPolarHBondContact CE-O 3.21Å; K154-G184 PolarHBondContact N-O 3.26Å; M180-G184 PolarHBondContact O-N 3.14Å; K181-G184 PolarHBondContact O-N 3.16Å
185W98.6Very high96.5Very high3 Ų341.5 Ų41.51%0.01121%0.214CC..BIsolated β-bridgetrans-95.4137.2176.5-71.7110.4000112.3L137 E138 Y153 K154 L156 M180 R183L137-W185 HydrophobicContact CB-CD2 3.93Å; L137-W185 HydrophobicContact CB-CE3 4.26Å; L137-W185 HydrophobicContact CB-CG 4.48Å; L137-W185 HydrophobicContact CB-CH2 3.95Å; L137-W185 HydrophobicContact CB-CZ2 3.68Å; L137-W185 HydrophobicContact CB-CZ3 4.26Å; L137-W185 HydrophobicContact CD1-CB 4.19Å; L137-W185 HydrophobicContact CD1-CD2 4.06Å; L137-W185 HydrophobicContact CD1-CE3 4.44Å; L137-W185 HydrophobicContact CD1-CG 3.95Å; L137-W185 WeakPolarHBondContact O-CH2 3.39Å; L137-W185 VanDerWaalsContact O-CZ2 3.24Å; L137-W185 WeakPolarHBondContact O-CZ2 3.06Å; E138-W185 HydrophobicContact CG-CZ2 4.46Å; Y153-W185 WeakPolarHBondContact CD1-O 3.46Å; K154-W185 HydrophobicContact CB-CD2 4.17Å; K154-W185 HydrophobicContact CB-CE3 3.52Å; K154-W185 HydrophobicContact CB-CH2 4.45Å; K154-W185 HydrophobicContact CB-CZ3 3.7Å; K154-W185 HydrophobicContact CD-CE3 4.49Å; K154-W185 HydrophobicContact CD-CH2 4.4Å; K154-W185 HydrophobicContact CD-CZ2 4.34Å; K154-W185 HydrophobicContact CD-CZ3 4.44Å; L156-W185 HydrophobicContact CG-CZ3 4.47Å; M180-W185 HydrophobicContact CB-CB 3.99Å; M180-W185 HydrophobicContact CE-CB 4.37Å; M180-W185 HydrophobicContact CG-CB 4.46Å; M180-W185 WeakPolarHBondContact O-CB 3.34Å; M180-W185 PolarHBondContact O-N 3.03Å; R183-W185 PolarHBondContact O-N 3.1Å
186S98.6Very high95.4Very high11 Ų1137.4 Ų37.48%0.07720%0.2CC..  trans-75.6142.4173.9-174.20000110.7N149 K154 M180 E188 N189N149-S186 PolarHBondContact ND2-OG 3.27Å; K154-S186 WeakPolarHBondContact O-CB 3.47Å; K154-S186 PolarHBondContact O-N 3.2Å; M180-S186 WeakPolarHBondContact CE-O 3.33Å; S186-E188 PolarHBondContact O-N 3.45Å; S186-E188 WeakPolarHBondContact OG-CB 3.15Å; S186-E188 WeakPolarHBondContact OG-CG 3.12Å; S186-E188 PolarHBondContact OG-N 2.86Å; S186-E188 PolarHBondContact OG-OE2 3.42Å; S186-N189 PolarHBondContact O-N 3.46Å; S186-N189 PolarHBondContact O-ND2 2.56Å
187A97.9Very high94.4Very high42 Ų4238.6 Ų38.635%0.34721%0.209SC..G310 helixtrans-63.3-15.1169.800000112.7M2 L177 N189 V190M2-A187 HydrophobicContact CE-CB 4.23Å; L177-A187 HydrophobicContact CD2-CB 3.93Å; A187-N189 PolarHBondContact O-N 2.97Å; A187-V190 PolarHBondContact O-N 3.29Å
188E97.5Very high93.4Very high108 Ų10839.4 Ų39.451%0.50521%0.214SC..G310 helixtrans-61.5-20.1174.3-67.3168.688.100113.7N149 R161 S186N149-E188 PolarHBondContact ND2-OE2 3.07Å; R161-E188 VanDerWaalsContact CD-O 3.24Å; R161-E188 WeakPolarHBondContact CD-O 3.31Å; R161-E188 PolarHBondContact NE-O 3.27Å; S186-E188 PolarHBondContact O-N 3.45Å; S186-E188 WeakPolarHBondContact OG-CB 3.15Å; S186-E188 WeakPolarHBondContact OG-CG 3.12Å; S186-E188 PolarHBondContact OG-N 2.86Å; S186-E188 PolarHBondContact OG-OE2 3.42Å
189N98.4Very high92.2Very high1 Ų135.2 Ų35.21%0.00520%0.197CC..G310 helixtrans-80.7-22.8-176.4-63.1-55000113.6L137 K154 V155 L156 R161 V162 S186 A187L137-N189 HydrophobicContact CD2-CB 3.79Å; K154-N189 PolarHBondContact O-ND2 2.97Å; V155-N189 WeakPolarHBondContact CA-OD1 3.35Å; L156-N189 WeakPolarHBondContact CB-OD1 3.44Å; L156-N189 HydrophobicContact CD1-CB 4.41Å; L156-N189 PolarHBondContact N-OD1 3.35Å; R161-N189 WeakPolarHBondContact CD-O 3.31Å; V162-N189 PolarHBondContact N-O 3.31Å; S186-N189 PolarHBondContact O-N 3.46Å; S186-N189 PolarHBondContact O-ND2 2.56Å; A187-N189 PolarHBondContact O-N 2.97Å
190V97.9Very high91.1Very high5 Ų538.6 Ų38.63%0.0321%0.211CC..EExtended strand (participates in β ladder)trans-126128.2-165.4-1790000111.1T133 L137 V162 M180 A187 F192T133-V190 HydrophobicContact CG2-CG1 4.2Å; T133-V190 HydrophobicContact CG2-CG2 3.88Å; L137-V190 HydrophobicContact CD1-CG2 3.99Å; L137-V190 HydrophobicContact CD2-CG2 4.27Å; V162-V190 HydrophobicContact CB-CG2 4.31Å; V162-V190 WeakPolarHBondContact O-CA 3.39Å; M180-V190 HydrophobicContact CE-CB 3.88Å; M180-V190 HydrophobicContact CE-CG2 3.43Å; M180-V190 VanDerWaalsContact CE-CG2 3.43Å; M180-V190 HydrophobicContact SD-CB 4.04Å; M180-V190 HydrophobicContact SD-CG2 3.72Å; A187-V190 PolarHBondContact O-N 3.29Å; V190-F192 HydrophobicContact CG1-CD1 4.4Å; V190-F192 HydrophobicContact CG1-CE1 3.88Å; V190-F192 HydrophobicContact CG1-CE2 4.36Å; V190-F192 HydrophobicContact CG1-CZ 3.86Å
191S96.4Very high90.2Very high29 Ų2948.2 Ų48.220%0.20325%0.247CC..EExtended strand (participates in β ladder)trans-103.6161.3164.8-71.70000109.5L3 V162 I163 Q164L3-S191 WeakPolarHBondContact O-CB 3.26Å; L3-S191 PolarHBondContact O-OG 2.87Å; V162-S191 PolarHBondContact O-N 2.93Å; I163-S191 WeakPolarHBondContact CA-O 3.46Å; Q164-S191 PolarHBondContact N-O 3.49Å; Q164-S191 VanDerWaalsContact N-O 3.11Å
192F95.3Very high89.4Confident5 Ų546.4 Ų46.42%0.02225%0.247CC..EExtended strand (participates in β ladder)trans-122.1126.4-179.4-64.7-73.8000111S4 S5 Q164 V168 M173 I176 L177 V190S4-F192 CarbonylContact C-O 3.48Å; S4-F192 WeakPolarHBondContact CA-O 3.27Å; S5-F192 PolarHBondContact N-O 2.9Å; Q164-F192 HydrophobicContact CB-CD1 4.2Å; Q164-F192 HydrophobicContact CB-CE1 4.42Å; V168-F192 HydrophobicContact CG1-CB 4.07Å; V168-F192 HydrophobicContact CG1-CD1 4.31Å; V168-F192 HydrophobicContact CG1-CG 4.5Å; V168-F192 HydrophobicContact CG2-CD1 4.39Å; M173-F192 HydrophobicContact CG-CB 4.42Å; M173-F192 HydrophobicContact CG-CD1 4.03Å; M173-F192 HydrophobicContact CG-CD2 4.24Å; M173-F192 HydrophobicContact CG-CE1 4.38Å; M173-F192 HydrophobicContact CG-CG 3.96Å; M173-F192 HydrophobicContact SD-CB 4.03Å; M173-F192 HydrophobicContact SD-CD2 4.16Å; M173-F192 HydrophobicContact SD-CG 4.04Å; I176-F192 HydrophobicContact CB-CE1 4.18Å; I176-F192 HydrophobicContact CB-CZ 4.34Å; I176-F192 HydrophobicContact CD1-CD1 4.44Å; I176-F192 HydrophobicContact CD1-CE1 3.78Å; I176-F192 HydrophobicContact CG2-CE1 3.84Å; I176-F192 HydrophobicContact CG2-CZ 3.96Å; L177-F192 HydrophobicContact CD1-CE2 4.38Å; L177-F192 HydrophobicContact CD2-CE2 4.03Å; L177-F192 HydrophobicContact CD2-CZ 4.1Å; L177-F192 HydrophobicContact CG-CE2 4.13Å; L177-F192 HydrophobicContact CG-CZ 4.07Å; V190-F192 HydrophobicContact CG1-CD1 4.4Å; V190-F192 HydrophobicContact CG1-CE1 3.88Å; V190-F192 HydrophobicContact CG1-CE2 4.36Å; V190-F192 HydrophobicContact CG1-CZ 3.86Å
193G91.1Very high88.8Confident0 Ų047.6 Ų47.60%025%0.248CC..EExtended strand (participates in β ladder)trans-95.6123.9168.100000109.6S5 Q164 G165 V168S5-G193 VanDerWaalsContact O-CA 3.29Å; S5-G193 WeakPolarHBondContact O-CA 3.25Å; Q164-G193 PolarHBondContact O-N 3.38Å; G165-G193 CarbonylContact C-O 3.58Å; G165-G193 WeakPolarHBondContact CA-O 3.14Å; G165-G193 VanDerWaalsContact O-O 3.07Å; V168-G193 VanDerWaalsContact CB-O 3.29Å; V168-G193 WeakPolarHBondContact CB-O 3.36Å; V168-G193 VanDerWaalsContact CG2-O 3.26Å; V168-G193 WeakPolarHBondContact CG2-O 3.44Å
194A88.1Confident88.5Confident9 Ų948.8 Ų48.87%0.07425%0.253CS..EExtended strand (participates in β ladder)trans-128132.1177.100000110.6S5 F6 L7 V168 L198S5-A194 PolarHBondContact O-N 3.01Å; F6-A194 WeakPolarHBondContact CD2-O 3.32Å; F6-A194 WeakPolarHBondContact CE2-O 3.4Å; L7-A194 PolarHBondContact N-O 3.06Å; L7-A194 VanDerWaalsContact N-O 3.15Å; V168-A194 HydrophobicContact CB-CB 4.27Å; V168-A194 HydrophobicContact CG1-CB 3.99Å; A194-L198 HydrophobicContact CB-CB 4.01Å; A194-L198 HydrophobicContact CB-CD2 4.49Å
195G83.8Confident88.2Confident12 Ų1251.8 Ų51.812%0.12426%0.263CS..  trans-107-115.1177.100000112.2L7 A197 L198L7-G195 WeakPolarHBondContact O-CA 3.36Å; G195-A197 VanDerWaalsContact C-N 3.25Å; G195-A197 PolarHBondContact O-N 3.05Å; G195-A197 VanDerWaalsContact O-N 3.14Å; G195-L198 PolarHBondContact O-N 3.32Å; G195-L198 VanDerWaalsContact O-N 3.07Å
196G75.8Confident87.7Confident17 Ų1755.2 Ų55.218%0.17529%0.285CS..Hα-helixtrans-56.9-31.4-173.500000115.2L198 Q200 R201G196-L198 VanDerWaalsContact C-N 3.29Å; G196-L198 PolarHBondContact O-N 3.35Å; G196-Q200 WeakPolarHBondContact O-CA 3.44Å; G196-Q200 VanDerWaalsContact O-CB 3.24Å; G196-Q200 WeakPolarHBondContact O-CB 3.42Å; G196-Q200 PolarHBondContact O-N 3.38Å; G196-R201 PolarHBondContact O-N 3.37Å
197A76.1Confident87.4Confident25 Ų2561.6 Ų61.621%0.20732%0.317CS..Hα-helixtrans-63.3-34.4178.100000113.1V168 G195V168-A197 WeakPolarHBondContact O-CB 3.39Å; G195-A197 VanDerWaalsContact C-N 3.25Å; G195-A197 PolarHBondContact O-N 3.05Å; G195-A197 VanDerWaalsContact O-N 3.14Å
198L76.5Confident87.1Confident64 Ų6466 Ų6634%0.33533%0.329SS..Hα-helixtrans-74.7-42-178.4-171.369.8000112F6 A194 G195 G196F6-L198 HydrophobicContact CD2-CD2 3.62Å; F6-L198 HydrophobicContact CE2-CB 4.24Å; F6-L198 HydrophobicContact CE2-CD2 4.08Å; A194-L198 HydrophobicContact CB-CB 4.01Å; A194-L198 HydrophobicContact CB-CD2 4.49Å; G195-L198 PolarHBondContact O-N 3.32Å; G195-L198 VanDerWaalsContact O-N 3.07Å; G196-L198 VanDerWaalsContact C-N 3.29Å; G196-L198 PolarHBondContact O-N 3.35Å
199L73.9Confident87Confident32 Ų3264.2 Ų64.217%0.16833%0.327CS..Hα-helixtrans-115.2-8.3-167-61.1-177.1000115F6 F12 G21F6-L199 HydrophobicContact CD1-CD1 4.19Å; F6-L199 HydrophobicContact CD2-CD1 3.75Å; F6-L199 HydrophobicContact CD2-CG 4.25Å; F6-L199 HydrophobicContact CE1-CD1 3.72Å; F6-L199 HydrophobicContact CE2-CB 4.31Å; F6-L199 HydrophobicContact CE2-CD1 3.21Å; F6-L199 HydrophobicContact CE2-CG 3.55Å; F6-L199 HydrophobicContact CG-CD1 4.24Å; F6-L199 HydrophobicContact CZ-CB 4.38Å; F6-L199 HydrophobicContact CZ-CD1 3.23Å; F6-L199 HydrophobicContact CZ-CG 3.92Å; F12-L199 HydrophobicContact CE1-CB 3.88Å; F12-L199 HydrophobicContact CE2-CB 4.42Å; F12-L199 HydrophobicContact CE2-CD1 4.05Å; F12-L199 HydrophobicContact CZ-CB 3.44Å; F12-L199 VanDerWaalsContact CZ-CB 3.44Å; F12-L199 HydrophobicContact CZ-CD1 3.45Å; F12-L199 VanDerWaalsContact CZ-CD1 3.45Å; F12-L199 HydrophobicContact CZ-CG 4.05Å; G21-L199 WeakPolarHBondContact O-CD2 3.3Å
200Q76.1Confident86.7Confident79 Ų7967.5 Ų67.537%0.36935%0.354SS..THydrogen-bonded Turntrans-121.6-22.9-179.3-56.4-152.5-3600115.6H11 F12 G196 V202H11-Q200 PolarHBondContact O-NE2 3.3Å; H11-Q200 PolarHBondContact O-OE1 2.92Å; H11-Q200 VanDerWaalsContact O-OE1 3.08Å; F12-Q200 VanDerWaalsContact CA-NE2 3.29Å; G196-Q200 WeakPolarHBondContact O-CA 3.44Å; G196-Q200 VanDerWaalsContact O-CB 3.24Å; G196-Q200 WeakPolarHBondContact O-CB 3.42Å; G196-Q200 PolarHBondContact O-N 3.38Å; Q200-V202 PolarHBondContact O-N 3.42Å
201R78.3Confident86.7Confident203 Ų20376.5 Ų76.577%0.76639%0.393SS*.SBendtrans-82.531.3175.9-65.3-171.6-179.6-1770.5112.3G196G196-R201 PolarHBondContact O-N 3.37Å
202V82Confident86.6Confident87 Ų8780.2 Ų80.253%0.52741%0.406SS..  trans-126.6137.6174.1-66.10000109Q200Q200-V202 PolarHBondContact O-N 3.42Å
203H86.3Confident86.7Confident129 Ų12983.5 Ų83.560%0.59743%0.429SS*.  trans-128.4167.6173.555.467.2000111.2D205 T206H203-D205 PolarHBondContact ND1-N 3.42Å; H203-D205 PolarHBondContact O-N 3.11Å; H203-D205 VanDerWaalsContact O-N 3.07Å; H203-T206 PolarHBondContact N-OG1 3.3Å; H203-T206 PolarHBondContact ND1-N 2.92Å; H203-T206 PolarHBondContact ND1-OG1 2.93Å; H203-T206 VanDerWaalsContact O-CB 3.23Å; H203-T206 WeakPolarHBondContact O-CB 3.24Å; H203-T206 PolarHBondContact O-N 3.1Å; H203-T206 PolarHBondContact O-OG1 3.01Å
204R91.8Very high87Confident140 Ų14084.7 Ų84.753%0.52844%0.437SS..G310 helixtrans-47.8-41.6-179-175.2-167.966.685.56.3113.1T206 K208 C209R204-T206 VanDerWaalsContact C-N 3.3Å; R204-T206 PolarHBondContact O-N 3.35Å; R204-K208 PolarHBondContact O-N 2.78Å; R204-C209 WeakPolarHBondContact CD-O 3.45Å; R204-C209 HydrophobicContact CG-CB 4.03Å; R204-C209 WeakPolarHBondContact CG-O 3.38Å; R204-C209 PolarHBondContact NH1-O 3.22Å; R204-C209 PolarHBondContact O-N 3.47Å
205D91.1Very high87.5Confident86 Ų8685.9 Ų85.946%0.4645%0.447SS..G310 helixtrans-75.3-12.4-177.3-66.8-62.5000114.8H203 L207 K208H203-D205 PolarHBondContact ND1-N 3.42Å; H203-D205 PolarHBondContact O-N 3.11Å; H203-D205 VanDerWaalsContact O-N 3.07Å; D205-L207 PolarHBondContact O-N 2.94Å; D205-K208 PolarHBondContact O-N 3.26Å
206T89.8Confident88.1Confident75 Ų7587.9 Ų87.946%0.4646%0.456SS..G310 helixtrans-55.3-41.5177.4-44.80000111.3H203 R204H203-T206 PolarHBondContact N-OG1 3.3Å; H203-T206 PolarHBondContact ND1-N 2.92Å; H203-T206 PolarHBondContact ND1-OG1 2.93Å; H203-T206 VanDerWaalsContact O-CB 3.23Å; H203-T206 WeakPolarHBondContact O-CB 3.24Å; H203-T206 PolarHBondContact O-N 3.1Å; H203-T206 PolarHBondContact O-OG1 3.01Å; R204-T206 VanDerWaalsContact C-N 3.3Å; R204-T206 PolarHBondContact O-N 3.35Å
207L91.1Very high89.1Confident146 Ų14693.1 Ų93.176%0.76448%0.479SS*.G310 helixtrans-111.313.9175-59.2-179.9000112.2D205 C209D205-L207 PolarHBondContact O-N 2.94Å; L207-C209 PolarHBondContact O-N 2.81Å; L207-C209 VanDerWaalsContact O-N 3.17Å
208K91.8Very high90.1Very high135 Ų13594.7 Ų94.759%0.58749%0.486SS*.THydrogen-bonded Turntrans51.235.7-176.1-56.9-177.7-179.1-178.90113.3R204 D205 A210 E234R204-K208 PolarHBondContact O-N 2.78Å; D205-K208 PolarHBondContact O-N 3.26Å; K208-A210 PolarHBondContact O-N 3.46Å; K208-E234 IonicContact NZ-OE2 3.24Å; K208-E234 PolarHBondContact NZ-OE2 3.04Å
209C94.5Very high91Very high69 Ų6999.1 Ų99.147%0.46651%0.51SS..  trans-59.7122.3-178.8-66.80000111.1R204 L207R204-C209 WeakPolarHBondContact CD-O 3.45Å; R204-C209 HydrophobicContact CG-CB 4.03Å; R204-C209 WeakPolarHBondContact CG-O 3.38Å; R204-C209 PolarHBondContact NH1-O 3.22Å; R204-C209 PolarHBondContact O-N 3.47Å; L207-C209 PolarHBondContact O-N 2.81Å; L207-C209 VanDerWaalsContact O-N 3.17Å
210A94.1Very high92.1Very high70 Ų70101 Ų10158%0.57954%0.538SS*.  trans-146.8143.3-173.300000112.9K208K208-A210 PolarHBondContact O-N 3.46Å
211F96.1Very high93Very high194 Ų194105 Ų10585%0.85155%0.554SS**  trans-107.1135.2168.8-168.4-94.1000110
212K95.6Very high93.7Very high108 Ų108101.3 Ų101.347%0.4755%0.547SS..  trans-147.7140.9-178.3-61.8-69167.3-840110K227K212-K227 HydrophobicContact CD-CD 4.26Å
213C97.4Very high94.3Very high73 Ų73104.4 Ų104.449%0.49355%0.549SS..  trans-71.5133.3167.2-1750000109.3A215 V225C213-A215 PolarHBondContact SG-O 2.85Å; C213-V225 HydrophobicContact CB-CG2 4.18Å; C213-V225 WeakPolarHBondContact SG-CG2 3.37Å
214S97.7Very high94.8Very high26 Ų26101 Ų10118%0.18254%0.54CS..  trans-118.6-18.9177.7650000113.9V225 G240S214-V225 VanDerWaalsContact C-CG2 3.44Å; S214-V225 CarbonylContact C-O 3.49Å; S214-V225 VanDerWaalsContact CA-O 3.32Å; S214-V225 WeakPolarHBondContact CA-O 3.37Å; S214-V225 PolarHBondContact O-N 3.43Å; S214-V225 VanDerWaalsContact O-O 3.12Å; S214-G240 VanDerWaalsContact CB-O 3.23Å; S214-G240 WeakPolarHBondContact CB-O 3.07Å; S214-G240 VanDerWaalsContact O-CA 3.24Å; S214-G240 WeakPolarHBondContact O-CA 3.23Å; S214-G240 PolarHBondContact O-N 3.45Å; S214-G240 PolarHBondContact OG-O 2.67Å
215A97Very high95Very high33 Ų3396.4 Ų96.427%0.27353%0.527SS..EExtended strand (participates in β ladder)trans-147.7146.9178.400000111.6C213 M222 R223C213-A215 PolarHBondContact SG-O 2.85Å; A215-M222 HydrophobicContact CB-CG 4.43Å; A215-M222 HydrophobicContact CB-SD 4.44Å; A215-R223 WeakPolarHBondContact CA-O 3.34Å
216V97.5Very high95.2Very high54 Ų5497.6 Ų97.633%0.32753%0.526SS..EExtended strand (participates in β ladder)trans-137.4157.5171.9-63.20000109.8V218 M222 R223 V225V216-V218 HydrophobicContact CG2-CG2 3.98Å; V216-M222 CarbonylContact O-C 3.56Å; V216-M222 WeakPolarHBondContact O-CA 3.2Å; V216-R223 HydrophobicContact CG2-CB 4.09Å; V216-R223 PolarHBondContact N-O 2.99Å; V216-R223 PolarHBondContact O-N 3.23Å; V216-V225 HydrophobicContact CG1-CG1 4.43Å; V216-V225 HydrophobicContact CG1-CG2 4.28Å; V216-V225 HydrophobicContact CG2-CG1 3.83Å
217I96.3Very high95.4Very high128 Ų12898 Ų9866%0.65652%0.521SS*.EExtended strand (participates in β ladder)trans-105.6121.5170.4-61.3175.1000107.7K221I217-K221 WeakPolarHBondContact CA-O 3.25Å
218V96.6Very high95.6Very high57 Ų5796.2 Ų96.235%0.34551%0.509SS..EExtended strand (participates in β ladder)trans-126.4124.7176.2-1780000107.1V216 G220 K221V216-V218 HydrophobicContact CG2-CG2 3.98Å; V218-G220 VanDerWaalsContact C-N 3.25Å; V218-G220 PolarHBondContact O-N 3.28Å; V218-K221 PolarHBondContact N-O 3.49Å; V218-K221 PolarHBondContact O-N 3.29Å
219D96.4Very high95.6Very high157 Ų15791.3 Ų91.384%0.8449%0.491SS*.THydrogen-bonded Turntrans5243.3-176.7-50.5-37000113K221D219-K221 PolarHBondContact O-N 2.85Å; D219-K221 VanDerWaalsContact O-N 3.12Å
220G95.9Very high95.5Very high73 Ų7394.8 Ų94.875%0.75351%0.51SS*.THydrogen-bonded Turntrans71.4-0.7-177.900000115V218V218-G220 VanDerWaalsContact C-N 3.25Å; V218-G220 PolarHBondContact O-N 3.28Å
221K95.2Very high95.5Very high161 Ų16198.1 Ų98.170%0.752%0.523SS*.EExtended strand (participates in β ladder)trans-105.2128.4-179.7-64.8-179.2-177.5176.70111.2I217 V218 D219 R223I217-K221 WeakPolarHBondContact CA-O 3.25Å; V218-K221 PolarHBondContact N-O 3.49Å; V218-K221 PolarHBondContact O-N 3.29Å; D219-K221 PolarHBondContact O-N 2.85Å; D219-K221 VanDerWaalsContact O-N 3.12Å; K221-R223 PolarHBondContact O-N 3.05Å
222M93.5Very high95.1Very high126 Ų12691 Ų9162%0.62149%0.494SS*.EExtended strand (participates in β ladder)trans-70.6125.4173179.7160.333.400110.4A215 V216 K241A215-M222 HydrophobicContact CB-CG 4.43Å; A215-M222 HydrophobicContact CB-SD 4.44Å; V216-M222 CarbonylContact O-C 3.56Å; V216-M222 WeakPolarHBondContact O-CA 3.2Å; M222-K241 HydrophobicContact SD-CB 4.49Å
223R94.5Very high94.8Very high152 Ų15293.6 Ų93.657%0.57451%0.505SS*.EExtended strand (participates in β ladder)trans-116.8128.7177.6-175.5-177.3-64.5-1631.8109.2A215 V216 K221A215-R223 WeakPolarHBondContact CA-O 3.34Å; V216-R223 HydrophobicContact CG2-CB 4.09Å; V216-R223 PolarHBondContact N-O 2.99Å; V216-R223 PolarHBondContact O-N 3.23Å; K221-R223 PolarHBondContact O-N 3.05Å
224S95.9Very high94.4Very high58 Ų5897.4 Ų97.441%0.40652%0.516SS..EExtended strand (participates in β ladder)trans-71.1131.8170-67.60000109.9G240S224-G240 VanDerWaalsContact OG-CA 3.31Å; S224-G240 WeakPolarHBondContact OG-CA 3.36Å; S224-G240 PolarHBondContact OG-N 3.17Å
225V96.1Very high94Very high43 Ų43102 Ų10226%0.26153%0.532SS..  trans-121.9144.6174.5-66.70000109.4C213 S214 V216C213-V225 HydrophobicContact CB-CG2 4.18Å; C213-V225 WeakPolarHBondContact SG-CG2 3.37Å; S214-V225 VanDerWaalsContact C-CG2 3.44Å; S214-V225 CarbonylContact C-O 3.49Å; S214-V225 VanDerWaalsContact CA-O 3.32Å; S214-V225 WeakPolarHBondContact CA-O 3.37Å; S214-V225 PolarHBondContact O-N 3.43Å; S214-V225 VanDerWaalsContact O-O 3.12Å; V216-V225 HydrophobicContact CG1-CG1 4.43Å; V216-V225 HydrophobicContact CG1-CG2 4.28Å; V216-V225 HydrophobicContact CG2-CG1 3.83Å
226Y96Very high93.8Very high111 Ų111103 Ų10344%0.43554%0.535SS..  trans-162.8163.1179.662.6-82.6000110.6E228 S237 K239Y226-E228 HydrophobicContact CD2-CB 4.16Å; Y226-E228 HydrophobicContact CE2-CB 4.03Å; Y226-S237 VanDerWaalsContact CA-OG 3.29Å; Y226-S237 WeakPolarHBondContact CA-OG 3.35Å; Y226-S237 WeakPolarHBondContact CB-OG 3.38Å; Y226-K239 HydrophobicContact CD1-CB 4.43Å; Y226-K239 HydrophobicContact CD1-CD 3.51Å; Y226-K239 HydrophobicContact CD1-CG 3.61Å; Y226-K239 HydrophobicContact CD2-CD 4.34Å; Y226-K239 VanDerWaalsContact CD2-CE 3.5Å; Y226-K239 HydrophobicContact CD2-CG 4.46Å; Y226-K239 HydrophobicContact CE1-CD 3.6Å; Y226-K239 VanDerWaalsContact CE1-CE 3.48Å; Y226-K239 HydrophobicContact CE1-CG 4.24Å; Y226-K239 HydrophobicContact CE2-CD 4.43Å; Y226-K239 VanDerWaalsContact CE2-CE 3.42Å; Y226-K239 HydrophobicContact CG-CD 3.91Å; Y226-K239 HydrophobicContact CG-CG 3.74Å; Y226-K239 VanDerWaalsContact CZ-CE 3.41Å; Y226-K239 PolarHBondContact OH-NZ 2.84Å; Y226-K239 VanDerWaalsContact OH-NZ 3.16Å
227K94.4Very high93.7Very high85 Ų85101.3 Ų101.337%0.3753%0.526SS..  trans-109.1145.4166.159.9172-72175.30109.9K212 K235 T236 S237K212-K227 HydrophobicContact CD-CD 4.26Å; K227-K235 WeakPolarHBondContact CE-O 3.5Å; K227-T236 WeakPolarHBondContact O-CA 3.42Å; K227-S237 PolarHBondContact N-OG 3.48Å; K227-S237 PolarHBondContact O-N 3.01Å
228E94.5Very high93.7Very high107 Ų10799.7 Ų99.750%0.551%0.514SS..  trans-144.878.4174.8-176.2168.4-160.100107.9Y226 V230 T236Y226-E228 HydrophobicContact CD2-CB 4.16Å; Y226-E228 HydrophobicContact CE2-CB 4.03Å; E228-V230 PolarHBondContact O-N 2.9Å; E228-T236 HydrophobicContact CB-CG2 4.23Å; E228-T236 HydrophobicContact CG-CG2 4.12Å
229P92.4Very high93.7Very high33 Ų33100.4 Ų100.421%0.21451%0.512CS..  trans-64.4128.6-176.9-19.833.5000111T231 D232 K235P229-T231 PolarHBondContact O-N 3.01Å; P229-D232 CarbonylContact O-C 3.37Å; P229-D232 PolarHBondContact O-N 2.96Å; P229-D232 VanDerWaalsContact O-N 3.15Å; P229-K235 HydrophobicContact CG-CB 4Å
230V93.4Very high93.6Very high142 Ų14293 Ų9386%0.86147%0.473SS*.THydrogen-bonded Turntrans-59.1-33.9178.4178.90000111.7E228E228-V230 PolarHBondContact O-N 2.9Å
231T92.4Very high93.6Very high139 Ų13996 Ų9685%0.85347%0.465SS*.THydrogen-bonded Turntrans-83.5-9.5-177.752.50000114.4P229P229-T231 PolarHBondContact O-N 3.01Å
232D87.8Confident93.7Very high44 Ų4491 Ų9124%0.23545%0.446CS..  trans-157.987.7-176-172.6-12.4000110.6P229 E234 K235P229-D232 CarbonylContact O-C 3.37Å; P229-D232 PolarHBondContact O-N 2.96Å; P229-D232 VanDerWaalsContact O-N 3.15Å; D232-E234 PolarHBondContact O-N 2.97Å; D232-E234 WeakPolarHBondContact OD1-CB 3.47Å; D232-E234 PolarHBondContact OD1-N 3.25Å; D232-K235 HydrophobicContact CB-CB 4.49Å; D232-K235 HydrophobicContact CB-CD 4.34Å; D232-K235 HydrophobicContact CB-CG 4.46Å; D232-K235 PolarHBondContact O-N 3.15Å; D232-K235 VanDerWaalsContact O-N 3.12Å; D232-K235 PolarHBondContact OD1-N 3.43Å; D232-K235 WeakPolarHBondContact OD2-CD 3.39Å; D232-K235 WeakPolarHBondContact OD2-CE 3.4Å; D232-K235 WeakPolarHBondContact OD2-CG 3.25Å; D232-K235 IonicContact OD2-NZ 2.9Å; D232-K235 PolarHBondContact OD2-NZ 3.08Å
233K90.3Very high93.9Very high164 Ų16485.3 Ų85.371%0.71342%0.419SS*.G310 helixtrans-65.3-22.9179.8-69.4-169.2178.7-177.10113K235 T236K233-K235 PolarHBondContact O-N 3.36Å; K233-T236 WeakPolarHBondContact O-CB 3.45Å; K233-T236 PolarHBondContact O-N 3.1Å; K233-T236 VanDerWaalsContact O-N 3.15Å; K233-T236 PolarHBondContact O-OG1 2.72Å
234E88.5Confident94.1Very high153 Ų15380.3 Ų80.372%0.71540%0.403SS*.G310 helixtrans-65.9-23175.5-61.3-159.3148.900112K208 D232 T236K208-E234 IonicContact NZ-OE2 3.24Å; K208-E234 PolarHBondContact NZ-OE2 3.04Å; D232-E234 PolarHBondContact O-N 2.97Å; D232-E234 WeakPolarHBondContact OD1-CB 3.47Å; D232-E234 PolarHBondContact OD1-N 3.25Å; E234-T236 PolarHBondContact O-N 2.92Å
235K89Confident94.2Very high121 Ų12178.2 Ų78.253%0.52639%0.387SS..G310 helixtrans-84.512.2175.9-72.6-176.5179.9124.80114.1K227 P229 D232 K233 S237K227-K235 WeakPolarHBondContact CE-O 3.5Å; P229-K235 HydrophobicContact CG-CB 4Å; D232-K235 HydrophobicContact CB-CB 4.49Å; D232-K235 HydrophobicContact CB-CD 4.34Å; D232-K235 HydrophobicContact CB-CG 4.46Å; D232-K235 PolarHBondContact O-N 3.15Å; D232-K235 VanDerWaalsContact O-N 3.12Å; D232-K235 PolarHBondContact OD1-N 3.43Å; D232-K235 WeakPolarHBondContact OD2-CD 3.39Å; D232-K235 WeakPolarHBondContact OD2-CE 3.4Å; D232-K235 WeakPolarHBondContact OD2-CG 3.25Å; D232-K235 IonicContact OD2-NZ 2.9Å; D232-K235 PolarHBondContact OD2-NZ 3.08Å; K233-K235 PolarHBondContact O-N 3.36Å; K235-S237 PolarHBondContact O-N 3.24Å
236T93.1Very high94.2Very high55 Ų5580 Ų8034%0.33740%0.398SS..PPolyproline II helixtrans-66.9122.5174.1-56.10000110.4K227 E228 K233 E234K227-T236 WeakPolarHBondContact O-CA 3.42Å; E228-T236 HydrophobicContact CB-CG2 4.23Å; E228-T236 HydrophobicContact CG-CG2 4.12Å; K233-T236 WeakPolarHBondContact O-CB 3.45Å; K233-T236 PolarHBondContact O-N 3.1Å; K233-T236 VanDerWaalsContact O-N 3.15Å; K233-T236 PolarHBondContact O-OG1 2.72Å; E234-T236 PolarHBondContact O-N 2.92Å
237S94.9Very high94.2Very high18 Ų1877.5 Ų77.513%0.12639%0.394CS..PPolyproline II helixtrans-91.5154.2179.868.90000112.4Y226 K227 K235Y226-S237 VanDerWaalsContact CA-OG 3.29Å; Y226-S237 WeakPolarHBondContact CA-OG 3.35Å; Y226-S237 WeakPolarHBondContact CB-OG 3.38Å; K227-S237 PolarHBondContact N-OG 3.48Å; K227-S237 PolarHBondContact O-N 3.01Å; K235-S237 PolarHBondContact O-N 3.24Å
238K96.4Very high94.2Very high95 Ų9581.2 Ų81.241%0.41342%0.418SS..PPolyproline II helixtrans-66.3155.8174.7-62.5-173.7-172.7-60.60111.6L242 T253 Q255K238-L242 HydrophobicContact CB-CD1 4.13Å; K238-L242 HydrophobicContact CB-CD2 3.93Å; K238-L242 HydrophobicContact CD-CD1 4.35Å; K238-T253 HydrophobicContact CD-CG2 3.62Å; K238-Q255 HydrophobicContact CB-CG 4.19Å; K238-Q255 HydrophobicContact CD-CG 4.39Å; K238-Q255 HydrophobicContact CG-CG 4.46Å
239K96.2Very high94.2Very high71 Ų7179.3 Ų79.331%0.30943%0.427SS..  trans-114.1136.7-171.3-50.4-173.5-176.6-174.70111.6Y226 Q255 G256Y226-K239 HydrophobicContact CD1-CB 4.43Å; Y226-K239 HydrophobicContact CD1-CD 3.51Å; Y226-K239 HydrophobicContact CD1-CG 3.61Å; Y226-K239 HydrophobicContact CD2-CD 4.34Å; Y226-K239 VanDerWaalsContact CD2-CE 3.5Å; Y226-K239 HydrophobicContact CD2-CG 4.46Å; Y226-K239 HydrophobicContact CE1-CD 3.6Å; Y226-K239 VanDerWaalsContact CE1-CE 3.48Å; Y226-K239 HydrophobicContact CE1-CG 4.24Å; Y226-K239 HydrophobicContact CE2-CD 4.43Å; Y226-K239 VanDerWaalsContact CE2-CE 3.42Å; Y226-K239 HydrophobicContact CG-CD 3.91Å; Y226-K239 HydrophobicContact CG-CG 3.74Å; Y226-K239 VanDerWaalsContact CZ-CE 3.41Å; Y226-K239 PolarHBondContact OH-NZ 2.84Å; Y226-K239 VanDerWaalsContact OH-NZ 3.16Å; K239-Q255 WeakPolarHBondContact O-CB 3.4Å; K239-G256 PolarHBondContact O-N 3.08Å
240G96.2Very high94.4Very high1 Ų183.7 Ų83.71%0.0145%0.448CS..SBendtrans76.1-165.3170.700000114.9S214 S224S214-G240 VanDerWaalsContact CB-O 3.23Å; S214-G240 WeakPolarHBondContact CB-O 3.07Å; S214-G240 VanDerWaalsContact O-CA 3.24Å; S214-G240 WeakPolarHBondContact O-CA 3.23Å; S214-G240 PolarHBondContact O-N 3.45Å; S214-G240 PolarHBondContact OG-O 2.67Å; S224-G240 VanDerWaalsContact OG-CA 3.31Å; S224-G240 WeakPolarHBondContact OG-CA 3.36Å; S224-G240 PolarHBondContact OG-N 3.17Å
241K95.7Very high94.5Very high136 Ų13685.6 Ų85.659%0.59144%0.441SS*.SBendtrans-66.3133172.8-170.5175.3-178.5-179.20109.5M222 Q255 G256 G257M222-K241 HydrophobicContact SD-CB 4.49Å; K241-Q255 CarbonylContact O-C 3.54Å; K241-G256 PolarHBondContact O-N 2.63Å; K241-G256 VanDerWaalsContact O-N 3.16Å; K241-G257 PolarHBondContact O-N 3.04Å
242L97.2Very high94.8Very high56 Ų5684.3 Ų84.329%0.29342%0.423SS..  trans-110.8152.6-174.5-52.6-177.5000110.7K238 T253 M254 Q255K238-L242 HydrophobicContact CB-CD1 4.13Å; K238-L242 HydrophobicContact CB-CD2 3.93Å; K238-L242 HydrophobicContact CD-CD1 4.35Å; L242-T253 HydrophobicContact CB-CG2 4.29Å; L242-M254 WeakPolarHBondContact CA-O 3.33Å; L242-Q255 HydrophobicContact CD2-CB 4.28Å; L242-Q255 HydrophobicContact CD2-CG 3.86Å
243S97.7Very high95.2Very high8 Ų884.7 Ų84.76%0.05643%0.427CS..EExtended strand (participates in β ladder)trans-147.6153.1168.844.70000110H245 T253 M254 G259 D264S243-H245 WeakPolarHBondContact CB-NE2 3.47Å; S243-H245 PolarHBondContact OG-NE2 3.26Å; S243-T253 CarbonylContact O-C 3.56Å; S243-T253 WeakPolarHBondContact O-CA 3.44Å; S243-M254 PolarHBondContact N-O 3Å; S243-M254 PolarHBondContact O-N 3.03Å; S243-G259 WeakPolarHBondContact OG-CA 3.46Å; S243-D264 WeakPolarHBondContact CA-OD1 3.39Å; S243-D264 WeakPolarHBondContact CB-OD1 3.36Å; S243-D264 WeakPolarHBondContact CB-OD2 3.29Å
244L98.4Very high95.5Very high46 Ų4679 Ų7924%0.24140%0.404CS..EExtended strand (participates in β ladder)trans-109.7129.1-179.2-176.565.8000109.9Y251 D264 L265 L266L244-Y251 HydrophobicContact CD1-CD1 4.4Å; L244-Y251 HydrophobicContact CD2-CD1 4.31Å; L244-Y251 HydrophobicContact CG-CD1 4.35Å; L244-D264 PolarHBondContact N-OD1 3.38Å; L244-L265 HydrophobicContact CB-CB 4.4Å; L244-L265 HydrophobicContact CD2-CB 4.43Å; L244-L265 HydrophobicContact CD2-CD1 4.4Å; L244-L265 HydrophobicContact CG-CB 4.45Å; L244-L265 HydrophobicContact CG-CD1 4.23Å; L244-L265 WeakPolarHBondContact O-CG 3.35Å; L244-L265 PolarHBondContact O-N 3.3Å; L244-L266 HydrophobicContact CB-CD1 4.47Å; L244-L266 HydrophobicContact CB-CD2 4.13Å; L244-L266 HydrophobicContact CB-CG 3.91Å; L244-L266 HydrophobicContact CD2-CD2 4.35Å
245H97.9Very high95.9Very high15 Ų1575.2 Ų75.27%0.06939%0.386CS..EExtended strand (participates in β ladder)trans-131.9156-173.7-66.1-106.4000110.7S243 V247 Y251 K252 M254 D260S243-H245 WeakPolarHBondContact CB-NE2 3.47Å; S243-H245 PolarHBondContact OG-NE2 3.26Å; H245-V247 HydrophobicContact CB-CG2 4.23Å; H245-Y251 CarbonylContact O-C 3.3Å; H245-Y251 WeakPolarHBondContact O-CA 3.49Å; H245-K252 PolarHBondContact N-O 2.84Å; H245-K252 PolarHBondContact O-N 2.98Å; H245-M254 WeakPolarHBondContact CD2-CG 3.43Å; H245-D260 PolarHBondContact CE1-N 3.47Å; H245-D260 PolarHBondContact CE1-O 2.92Å
246V96.7Very high96.2Very high80 Ų8071.6 Ų71.649%0.48538%0.383SS..EExtended strand (participates in β ladder)trans-97.4119162.2-174.80000108.5L250 Y251 L265V246-L250 WeakPolarHBondContact CA-O 3.36Å; V246-Y251 HydrophobicContact CG2-CD1 4.28Å; V246-Y251 HydrophobicContact CG2-CE1 4.09Å; V246-L265 HydrophobicContact CG2-CD1 3.76Å
247V94.8Very high96.2Very high59 Ų5971.1 Ų71.136%0.35839%0.389SS..EExtended strand (participates in β ladder)trans-123.2117.6176.6-1770000107.8H245 G249 L250 K252H245-V247 HydrophobicContact CB-CG2 4.23Å; V247-G249 VanDerWaalsContact C-N 3.27Å; V247-G249 PolarHBondContact O-N 3Å; V247-L250 PolarHBondContact N-O 3.42Å; V247-L250 PolarHBondContact O-N 3.07Å; V247-L250 VanDerWaalsContact O-N 3.09Å; V247-K252 HydrophobicContact CB-CD 4.47Å; V247-K252 HydrophobicContact CG2-CB 4.21Å; V247-K252 HydrophobicContact CG2-CD 4.17Å
248N94.8Very high96.2Very high163 Ų16377 Ų7787%0.87242%0.418SS*.THydrogen-bonded Turntrans53.242.3-176.9-55-25.5000113L250N248-L250 VanDerWaalsContact C-N 3.26Å; N248-L250 PolarHBondContact O-N 3.07Å
249G94.9Very high96Very high66 Ų6673 Ų7368%0.6840%0.404SS*.THydrogen-bonded Turntrans76.92.6-179.900000115.5V247V247-G249 VanDerWaalsContact C-N 3.27Å; V247-G249 PolarHBondContact O-N 3Å
250L96Very high96Very high126 Ų12673.1 Ų73.166%0.6641%0.408SS*.EExtended strand (participates in β ladder)trans-116.3143.4-179.8-64.2174.5000111.9V246 V247 N248 K252V246-L250 WeakPolarHBondContact CA-O 3.36Å; V247-L250 PolarHBondContact N-O 3.42Å; V247-L250 PolarHBondContact O-N 3.07Å; V247-L250 VanDerWaalsContact O-N 3.09Å; N248-L250 VanDerWaalsContact C-N 3.26Å; N248-L250 PolarHBondContact O-N 3.07Å; L250-K252 PolarHBondContact O-N 3.14Å
251Y96.4Very high95.8Very high181 Ų18178.3 Ų78.371%0.7144%0.442SS*.EExtended strand (participates in β ladder)trans-69.5129.2173.5-69.5-75.4000111.4L244 H245 V246 L265L244-Y251 HydrophobicContact CD1-CD1 4.4Å; L244-Y251 HydrophobicContact CD2-CD1 4.31Å; L244-Y251 HydrophobicContact CG-CD1 4.35Å; H245-Y251 CarbonylContact O-C 3.3Å; H245-Y251 WeakPolarHBondContact O-CA 3.49Å; V246-Y251 HydrophobicContact CG2-CD1 4.28Å; V246-Y251 HydrophobicContact CG2-CE1 4.09Å; Y251-L265 HydrophobicContact CD1-CD1 3.94Å; Y251-L265 HydrophobicContact CE1-CD1 3.63Å
252K97.3Very high95.7Very high112 Ų11281.1 Ų81.149%0.48745%0.454SS..EExtended strand (participates in β ladder)trans-135.1126.1178.3-171.4175.9-178.51790110.8H245 V247 L250 M254H245-K252 PolarHBondContact N-O 2.84Å; H245-K252 PolarHBondContact O-N 2.98Å; V247-K252 HydrophobicContact CB-CD 4.47Å; V247-K252 HydrophobicContact CG2-CB 4.21Å; V247-K252 HydrophobicContact CG2-CD 4.17Å; L250-K252 PolarHBondContact O-N 3.14Å; K252-M254 HydrophobicContact CD-SD 4.05Å; K252-M254 HydrophobicContact CG-SD 4.21Å
253T97.4Very high95.6Very high52 Ų5281.4 Ų81.432%0.31946%0.461SS..EExtended strand (participates in β ladder)trans-84.3117.1170.1-48.80000110.3K238 L242 S243K238-T253 HydrophobicContact CD-CG2 3.62Å; L242-T253 HydrophobicContact CB-CG2 4.29Å; S243-T253 CarbonylContact O-C 3.56Å; S243-T253 WeakPolarHBondContact O-CA 3.44Å
254M97Very high95.6Very high45 Ų4583.1 Ų83.122%0.22247%0.469CS..EExtended strand (participates in β ladder)trans-82.3145.3171.7-57.2-59.4-77.100109.7L242 S243 H245 K252 L258L242-M254 WeakPolarHBondContact CA-O 3.33Å; S243-M254 PolarHBondContact N-O 3Å; S243-M254 PolarHBondContact O-N 3.03Å; H245-M254 WeakPolarHBondContact CD2-CG 3.43Å; K252-M254 HydrophobicContact CD-SD 4.05Å; K252-M254 HydrophobicContact CG-SD 4.21Å; M254-L258 HydrophobicContact CE-CB 4.47Å
255Q96.6Very high95.6Very high73 Ų7384.8 Ų84.834%0.34148%0.478SS..  trans-121.9162.4-174-66.9-173.56700110.9K238 K239 K241 L242 G257 L258K238-Q255 HydrophobicContact CB-CG 4.19Å; K238-Q255 HydrophobicContact CD-CG 4.39Å; K238-Q255 HydrophobicContact CG-CG 4.46Å; K239-Q255 WeakPolarHBondContact O-CB 3.4Å; K241-Q255 CarbonylContact O-C 3.54Å; L242-Q255 HydrophobicContact CD2-CB 4.28Å; L242-Q255 HydrophobicContact CD2-CG 3.86Å; Q255-G257 PolarHBondContact O-N 3.17Å; Q255-G257 VanDerWaalsContact O-N 3.16Å; Q255-L258 WeakPolarHBondContact O-CB 3.43Å; Q255-L258 VanDerWaalsContact O-CG 3.29Å; Q255-L258 WeakPolarHBondContact O-CG 3.29Å; Q255-L258 PolarHBondContact O-N 3.5Å; Q255-L258 VanDerWaalsContact O-N 3.15Å
256G94.3Very high95.5Very high46 Ų4688.9 Ų88.947%0.47450%0.5SS..THydrogen-bonded Turntrans63.719.217400000115.3K239 K241 L258K239-G256 PolarHBondContact O-N 3.08Å; K241-G256 PolarHBondContact O-N 2.63Å; K241-G256 VanDerWaalsContact O-N 3.16Å; G256-L258 VanDerWaalsContact C-N 3.3Å
257G93.2Very high95.5Very high44 Ų4488.4 Ų88.445%0.45450%0.497SS..THydrogen-bonded Turntrans74.815.2-175.900000114.8K241 Q255 G259K241-G257 PolarHBondContact O-N 3.04Å; Q255-G257 PolarHBondContact O-N 3.17Å; Q255-G257 VanDerWaalsContact O-N 3.16Å; G257-G259 VanDerWaalsContact C-N 3.32Å; G257-G259 PolarHBondContact O-N 3.22Å
258L94.3Very high95.6Very high142 Ų14289.9 Ų89.974%0.74351%0.506SS*.  trans-77.8-11.7-178-64.9173.2000114.6M254 Q255 G256M254-L258 HydrophobicContact CE-CB 4.47Å; Q255-L258 WeakPolarHBondContact O-CB 3.43Å; Q255-L258 VanDerWaalsContact O-CG 3.29Å; Q255-L258 WeakPolarHBondContact O-CG 3.29Å; Q255-L258 PolarHBondContact O-N 3.5Å; Q255-L258 VanDerWaalsContact O-N 3.15Å; G256-L258 VanDerWaalsContact C-N 3.3Å
259G94.2Very high95.8Very high11 Ų1185 Ų8511%0.11348%0.482CS..SBendtrans-82.3144.4179.300000112S243 G257 P261S243-G259 WeakPolarHBondContact OG-CA 3.46Å; G257-G259 VanDerWaalsContact C-N 3.32Å; G257-G259 PolarHBondContact O-N 3.22Å; G259-P261 WeakPolarHBondContact O-CD 3.36Å
260D94.4Very high95.9Very high74 Ų7487.9 Ų87.940%0.39648%0.476SS..  trans-66.8119173.8170.524.5000111H245 K262 S263 D264H245-D260 PolarHBondContact CE1-N 3.47Å; H245-D260 PolarHBondContact CE1-O 2.92Å; D260-K262 PolarHBondContact O-N 3.09Å; D260-K262 VanDerWaalsContact O-N 3.14Å; D260-K262 PolarHBondContact OD1-N 3.48Å; D260-S263 PolarHBondContact O-N 3.24Å; D260-S263 PolarHBondContact OD2-OG 3.03Å; D260-D264 PolarHBondContact O-N 2.81Å
261P92.3Very high96Very high109 Ų10986.9 Ų86.971%0.70847%0.468SS*.G310 helixtrans-57.4-27.8178.2-25.135.1000114.3G259 S263G259-P261 WeakPolarHBondContact O-CD 3.36Å; P261-S263 VanDerWaalsContact C-N 3.27Å; P261-S263 PolarHBondContact O-N 3.34Å
262K93.7Very high96.1Very high195 Ų19585.1 Ų85.185%0.84847%0.471SS*.G310 helixtrans-74.9-19.6179.4-63.2-178.3179.1-179.40113.2D260D260-K262 PolarHBondContact O-N 3.09Å; D260-K262 VanDerWaalsContact O-N 3.14Å; D260-K262 PolarHBondContact OD1-N 3.48Å
263S95.1Very high96.1Very high63 Ų6382.4 Ų82.444%0.44148%0.475SS..G310 helixtrans-105.20.7-178.7-57.30000112.5D260 P261 L265D260-S263 PolarHBondContact O-N 3.24Å; D260-S263 PolarHBondContact OD2-OG 3.03Å; P261-S263 VanDerWaalsContact C-N 3.27Å; P261-S263 PolarHBondContact O-N 3.34Å; S263-L265 PolarHBondContact O-N 3.15Å
264D97.8Very high96.2Very high43 Ų4386.1 Ų86.123%0.2349%0.488CS..  trans-70124.9178-165.60.9000110.6S243 L244 D260 L266S243-D264 WeakPolarHBondContact CA-OD1 3.39Å; S243-D264 WeakPolarHBondContact CB-OD1 3.36Å; S243-D264 WeakPolarHBondContact CB-OD2 3.29Å; L244-D264 PolarHBondContact N-OD1 3.38Å; D260-D264 PolarHBondContact O-N 2.81Å; D264-L266 VanDerWaalsContact C-N 3.3Å; D264-L266 WeakPolarHBondContact OD1-CB 3.19Å; D264-L266 PolarHBondContact OD1-N 3.2Å
265L97.5Very high96.2Very high81 Ų8189.1 Ų89.142%0.42451%0.505SS..  trans-78.9-18176.4-56.6179.2000112.2L244 V246 Y251 S263 V267L244-L265 HydrophobicContact CB-CB 4.4Å; L244-L265 HydrophobicContact CD2-CB 4.43Å; L244-L265 HydrophobicContact CD2-CD1 4.4Å; L244-L265 HydrophobicContact CG-CB 4.45Å; L244-L265 HydrophobicContact CG-CD1 4.23Å; L244-L265 WeakPolarHBondContact O-CG 3.35Å; L244-L265 PolarHBondContact O-N 3.3Å; V246-L265 HydrophobicContact CG2-CD1 3.76Å; Y251-L265 HydrophobicContact CD1-CD1 3.94Å; Y251-L265 HydrophobicContact CE1-CD1 3.63Å; S263-L265 PolarHBondContact O-N 3.15Å; L265-V267 PolarHBondContact O-N 3.16Å
266L97.5Very high96.3Very high102 Ų10290.2 Ų90.253%0.53451%0.512SS..  trans-72.8128.3174.3-58.2-177.7000109.3L244 D264L244-L266 HydrophobicContact CB-CD1 4.47Å; L244-L266 HydrophobicContact CB-CD2 4.13Å; L244-L266 HydrophobicContact CB-CG 3.91Å; L244-L266 HydrophobicContact CD2-CD2 4.35Å; D264-L266 VanDerWaalsContact C-N 3.3Å; D264-L266 WeakPolarHBondContact OD1-CB 3.19Å; D264-L266 PolarHBondContact OD1-N 3.2Å
267V96.2Very high96.4Very high70 Ų7092.1 Ų92.142%0.42451%0.508SS..  trans-117.2145.6178.3-61.70000110.1L265 V269 K277 Y279L265-V267 PolarHBondContact O-N 3.16Å; V267-V269 HydrophobicContact CG2-CG1 4.14Å; V267-V269 PolarHBondContact O-N 2.91Å; V267-K277 HydrophobicContact CG2-CD 3.98Å; V267-Y279 WeakPolarHBondContact CG2-OH 3.33Å
268T97.2Very high96.6Very high89 Ų8996.7 Ų96.755%0.54652%0.517SS..  trans-65.6116.4172.2-51.20000109E271 L276T268-E271 HydrophobicContact CG2-CB 4.21Å; T268-L276 HydrophobicContact CG2-CD1 3.78Å
269V97.8Very high96.7Very high62 Ų6293.9 Ų93.938%0.37650%0.498SS..  trans-102.7-22.5176.5-630000112.5V267 L275 L276 K277 Y279V267-V269 HydrophobicContact CG2-CG1 4.14Å; V267-V269 PolarHBondContact O-N 2.91Å; V269-L275 WeakPolarHBondContact O-CD1 3.17Å; V269-L276 PolarHBondContact O-N 2.78Å; V269-K277 HydrophobicContact CG1-CB 4.4Å; V269-Y279 HydrophobicContact CG1-CE2 4.26Å
270F98.4Very high96.9Very high125 Ų12594.7 Ų94.755%0.54850%0.501SS..EExtended strand (participates in β ladder)trans-144.9134.6-178.6179.3-90.1000109.9G273 H274F270-G273 VanDerWaalsContact CE2-C 3.43Å; F270-H274 VanDerWaalsContact CA-O 3.29Å; F270-H274 WeakPolarHBondContact CA-O 3.32Å; F270-H274 WeakPolarHBondContact CD2-O 3.33Å
271E98.2Very high97.1Very high105 Ų10591.3 Ų91.349%0.49148%0.483SS..EExtended strand (participates in β ladder)trans-148.2131.4176.7-170.2168.9-122.300109.7T268 G273 H274 L276T268-E271 HydrophobicContact CG2-CB 4.21Å; E271-G273 VanDerWaalsContact C-N 3.29Å; E271-G273 PolarHBondContact O-N 3.16Å; E271-G273 VanDerWaalsContact O-N 3.12Å; E271-H274 PolarHBondContact N-O 3.28Å; E271-H274 PolarHBondContact O-N 2.99Å; E271-L276 HydrophobicContact CB-CD1 3.67Å; E271-L276 HydrophobicContact CB-CG 4.18Å
272N97.8Very high97.3Very high144 Ų14490.5 Ų90.577%0.7747%0.473SS*.THydrogen-bonded Turntrans49.641172.5-59.6-33.2000115.5H274N272-H274 PolarHBondContact O-CD2 3.24Å; N272-H274 VanDerWaalsContact O-CD2 3.32Å
273G98Very high97.5Very high56 Ų5684.4 Ų84.458%0.57745%0.45SS*.THydrogen-bonded Turntrans92.7-7.7178.800000114.6F270 E271F270-G273 VanDerWaalsContact CE2-C 3.43Å; E271-G273 VanDerWaalsContact C-N 3.29Å; E271-G273 PolarHBondContact O-N 3.16Å; E271-G273 VanDerWaalsContact O-N 3.12Å
274H98.2Very high97.6Very high129 Ų12983.5 Ų83.560%0.59744%0.439SS*.EExtended strand (participates in β ladder)trans-113.1135.4-174.4-60.4-75.4000111.8F270 E271 N272 L276F270-H274 VanDerWaalsContact CA-O 3.29Å; F270-H274 WeakPolarHBondContact CA-O 3.32Å; F270-H274 WeakPolarHBondContact CD2-O 3.33Å; E271-H274 PolarHBondContact N-O 3.28Å; E271-H274 PolarHBondContact O-N 2.99Å; N272-H274 PolarHBondContact O-CD2 3.24Å; N272-H274 VanDerWaalsContact O-CD2 3.32Å; H274-L276 HydrophobicContact CB-CD2 4.38Å
275L97.5Very high97.6Very high108 Ų10882.7 Ų82.757%0.56543%0.433SS*.EExtended strand (participates in β ladder)trans-77119.2168.6-16968.9000108.2V269 E278V269-L275 WeakPolarHBondContact O-CD1 3.17Å; L275-E278 HydrophobicContact CD2-CG 3.46Å; L275-E278 VanDerWaalsContact CD2-CG 3.46Å; L275-E278 HydrophobicContact CG-CG 4.15Å
276L98.2Very high97.5Very high96 Ų9684.9 Ų84.950%0.50344%0.443SS..  trans-96.5-21.4-176.5-59.9-170.8000113.1T268 V269 E271 H274T268-L276 HydrophobicContact CG2-CD1 3.78Å; V269-L276 PolarHBondContact O-N 2.78Å; E271-L276 HydrophobicContact CB-CD1 3.67Å; E271-L276 HydrophobicContact CB-CG 4.18Å; H274-L276 HydrophobicContact CB-CD2 4.38Å
277K97.1Very high97.4Very high87 Ų8785.7 Ų85.738%0.37845%0.447SS..  trans-145.7128.8-178-168.6170.9-175.6-171.10110.8V267 V269 Y279V267-K277 HydrophobicContact CG2-CD 3.98Å; V269-K277 HydrophobicContact CG1-CB 4.4Å; K277-Y279 HydrophobicContact CD-CE1 4.34Å; K277-Y279 HydrophobicContact CD-CE2 4.21Å; K277-Y279 WeakPolarHBondContact CD-OH 3.39Å; K277-Y279 VanDerWaalsContact CE-CZ 3.47Å; K277-Y279 WeakPolarHBondContact CE-OH 3.29Å; K277-Y279 HydrophobicContact CG-CE2 4.17Å; K277-Y279 PolarHBondContact NZ-OH 3.05Å
278E96.5Very high97.4Very high139 Ų13984 Ų8465%0.6544%0.441SS*.  trans-110154.7173.9-68.8-176.897.300109.9L275L275-E278 HydrophobicContact CD2-CG 3.46Å; L275-E278 VanDerWaalsContact CD2-CG 3.46Å; L275-E278 HydrophobicContact CG-CG 4.15Å
279Y97.4Very high97.1Very high84 Ų8485 Ų8533%0.32945%0.447SS..  trans-128.4132.8174.9-65.7-81.9000108.1Y45 V267 V269 K277Y45-Y279 WeakPolarHBondContact CD1-O 3.16Å; V267-Y279 WeakPolarHBondContact CG2-OH 3.33Å; V269-Y279 HydrophobicContact CG1-CE2 4.26Å; K277-Y279 HydrophobicContact CD-CE1 4.34Å; K277-Y279 HydrophobicContact CD-CE2 4.21Å; K277-Y279 WeakPolarHBondContact CD-OH 3.39Å; K277-Y279 VanDerWaalsContact CE-CZ 3.47Å; K277-Y279 WeakPolarHBondContact CE-OH 3.29Å; K277-Y279 HydrophobicContact CG-CE2 4.17Å; K277-Y279 PolarHBondContact NZ-OH 3.05Å
280S98Very high96Very high28 Ų2891.8 Ų91.820%0.19649%0.488CS..  trans-76.3159.6172.771.80000110.7Y45 D282 D283 I284Y45-S280 CarbonylContact O-C 3.31Å; Y45-S280 WeakPolarHBondContact O-CA 3.42Å; S280-D282 PolarHBondContact O-N 3.3Å; S280-D282 PolarHBondContact OG-N 3.12Å; S280-D283 WeakPolarHBondContact CB-OD2 3.31Å; S280-D283 PolarHBondContact N-OD2 3.16Å; S280-D283 VanDerWaalsContact N-OD2 3.16Å; S280-D283 PolarHBondContact O-N 2.94Å; S280-D283 PolarHBondContact OG-N 3.32Å; S280-D283 VanDerWaalsContact OG-N 3.07Å; S280-D283 PolarHBondContact OG-OD2 2.72Å; S280-I284 VanDerWaalsContact O-CG1 3.31Å; S280-I284 WeakPolarHBondContact O-CG1 3.24Å; S280-I284 PolarHBondContact O-N 3.15Å; S280-I284 VanDerWaalsContact O-N 3.08Å
281L98.2Very high95.9Very high3 Ų390.2 Ų90.22%0.01649%0.486CS..Hα-helixtrans-61-31.2172.8-175.161.8000111.4V27 C41 Y45 C47 A50 I284 R285V27-L281 HydrophobicContact CG2-CD1 4.3Å; C41-L281 HydrophobicContact CB-CD2 4.08Å; Y45-L281 PolarHBondContact O-N 2.95Å; C47-L281 HydrophobicContact CB-CB 3.74Å; C47-L281 HydrophobicContact CB-CD2 4.06Å; A50-L281 HydrophobicContact CB-CD2 3.55Å; L281-I284 PolarHBondContact O-N 3.27Å; L281-R285 HydrophobicContact CG-CG 4.45Å; L281-R285 WeakPolarHBondContact O-CB 3.32Å; L281-R285 VanDerWaalsContact O-CG 3.27Å; L281-R285 WeakPolarHBondContact O-CG 3.23Å; L281-R285 PolarHBondContact O-N 3.12Å
282D97.2Very high95.8Very high91 Ų9189.4 Ų89.449%0.48749%0.485SS..Hα-helixtrans-69.8-40.3178.8-69.3-27000111.5S280 I284 R285 M286S280-D282 PolarHBondContact O-N 3.3Å; S280-D282 PolarHBondContact OG-N 3.12Å; D282-I284 VanDerWaalsContact C-N 3.32Å; D282-I284 PolarHBondContact O-N 3.47Å; D282-R285 PolarHBondContact O-N 2.72Å; D282-R285 IonicContact OD1-NH1 2.71Å; D282-M286 WeakPolarHBondContact O-CB 3.37Å; D282-M286 PolarHBondContact O-N 2.71Å
283D96.8Very high95.7Very high67 Ų6786.3 Ų86.336%0.35847%0.469SS..Hα-helixtrans-61.5-42.9171.8-60.9-47.1000111.2S280 R285 M286 N287S280-D283 WeakPolarHBondContact CB-OD2 3.31Å; S280-D283 PolarHBondContact N-OD2 3.16Å; S280-D283 VanDerWaalsContact N-OD2 3.16Å; S280-D283 PolarHBondContact O-N 2.94Å; S280-D283 PolarHBondContact OG-N 3.32Å; S280-D283 VanDerWaalsContact OG-N 3.07Å; S280-D283 PolarHBondContact OG-OD2 2.72Å; D283-R285 PolarHBondContact O-N 3.15Å; D283-M286 PolarHBondContact O-N 3.42Å; D283-N287 WeakPolarHBondContact O-CB 3.47Å; D283-N287 PolarHBondContact O-N 3.22Å; D283-N287 PolarHBondContact O-ND2 2.78Å; D283-N287 VanDerWaalsContact O-ND2 3.16Å
284I98Very high95.5Very high44 Ų4488.1 Ų88.123%0.22646%0.463CS..Hα-helixtrans-62.5-43.9178.4-67.4165.2000110.6V27 Y45 S280 L281 D282 N287 A288V27-I284 HydrophobicContact CG1-CG2 4Å; V27-I284 HydrophobicContact CG2-CG2 3.95Å; Y45-I284 HydrophobicContact CD1-CD1 3.49Å; Y45-I284 VanDerWaalsContact CD1-CD1 3.49Å; Y45-I284 HydrophobicContact CE1-CD1 3.59Å; Y45-I284 HydrophobicContact CG-CD1 4.39Å; S280-I284 VanDerWaalsContact O-CG1 3.31Å; S280-I284 WeakPolarHBondContact O-CG1 3.24Å; S280-I284 PolarHBondContact O-N 3.15Å; S280-I284 VanDerWaalsContact O-N 3.08Å; L281-I284 PolarHBondContact O-N 3.27Å; D282-I284 VanDerWaalsContact C-N 3.32Å; D282-I284 PolarHBondContact O-N 3.47Å; I284-N287 PolarHBondContact O-N 3.36Å; I284-A288 WeakPolarHBondContact O-CB 3.39Å; I284-A288 PolarHBondContact O-N 3.42Å
285R97.4Very high95.4Very high27 Ų2785.6 Ų85.610%0.10246%0.455CS..Hα-helixtrans-62.8-43.2176.2-79.1169166.8168.5-3.3112.3L26 V27 A50 L281 D282 D283 N287 A288 T289L26-R285 VanDerWaalsContact O-CZ 3.26Å; L26-R285 PolarHBondContact O-NE 2.98Å; L26-R285 PolarHBondContact O-NH2 2.98Å; V27-R285 WeakPolarHBondContact O-CG 3.15Å; A50-R285 PolarHBondContact O-NH2 3.39Å; L281-R285 HydrophobicContact CG-CG 4.45Å; L281-R285 WeakPolarHBondContact O-CB 3.32Å; L281-R285 VanDerWaalsContact O-CG 3.27Å; L281-R285 WeakPolarHBondContact O-CG 3.23Å; L281-R285 PolarHBondContact O-N 3.12Å; D282-R285 PolarHBondContact O-N 2.72Å; D282-R285 IonicContact OD1-NH1 2.71Å; D283-R285 PolarHBondContact O-N 3.15Å; R285-N287 VanDerWaalsContact C-N 3.31Å; R285-N287 PolarHBondContact O-N 3Å; R285-A288 PolarHBondContact O-N 3.44Å; R285-T289 PolarHBondContact O-N 2.94Å; R285-T289 PolarHBondContact O-OG1 2.94Å
286M97Very high95.2Very high126 Ų12684.1 Ų84.162%0.62145%0.447SS*.Hα-helixtrans-59.5-44.8175.8-176.6175.463.300110.8D282 D283 A288 T289D282-M286 WeakPolarHBondContact O-CB 3.37Å; D282-M286 PolarHBondContact O-N 2.71Å; D283-M286 PolarHBondContact O-N 3.42Å; M286-A288 VanDerWaalsContact C-N 3.3Å; M286-A288 PolarHBondContact O-N 2.77Å; M286-T289 WeakPolarHBondContact O-CB 3.43Å; M286-T289 PolarHBondContact O-N 2.93Å; M286-T289 PolarHBondContact O-OG1 3.12Å
287N95.5Very high95Very high119 Ų11983.2 Ų83.264%0.63644%0.443SS*.Hα-helixtrans-68.7-26.2177.9-67.1-27000113.8D283 I284 R285D283-N287 WeakPolarHBondContact O-CB 3.47Å; D283-N287 PolarHBondContact O-N 3.22Å; D283-N287 PolarHBondContact O-ND2 2.78Å; D283-N287 VanDerWaalsContact O-ND2 3.16Å; I284-N287 PolarHBondContact O-N 3.36Å; R285-N287 VanDerWaalsContact C-N 3.31Å; R285-N287 PolarHBondContact O-N 3Å
288A95.9Very high94.9Very high36 Ų3682.9 Ų82.930%0.29845%0.448SS..THydrogen-bonded Turntrans-88.4-2.2179.100000113.7V27 I284 R285 M286 V290V27-A288 HydrophobicContact CG1-CB 3.62Å; I284-A288 WeakPolarHBondContact O-CB 3.39Å; I284-A288 PolarHBondContact O-N 3.42Å; R285-A288 PolarHBondContact O-N 3.44Å; M286-A288 VanDerWaalsContact C-N 3.3Å; M286-A288 PolarHBondContact O-N 2.77Å; A288-V290 PolarHBondContact O-N 3.28Å
289T90.7Very high94.7Very high109 Ų10978.3 Ų78.367%0.66943%0.432SS*.  trans-68.4127.9179.4-58.90000109.7R285 M286R285-T289 PolarHBondContact O-N 2.94Å; R285-T289 PolarHBondContact O-OG1 2.94Å; M286-T289 WeakPolarHBondContact O-CB 3.43Å; M286-T289 PolarHBondContact O-N 2.93Å; M286-T289 PolarHBondContact O-OG1 3.12Å
290V74.9Confident94.5Very high205 Ų20577.7 Ų77.7100%1.24244%0.441SS*.  trans-94.60178.2-173.10000110.4A288A288-V290 PolarHBondContact O-N 3.28Å

Retrieved 290 of 290 residues in 77.7 ms (Link to these results)

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