A0A077ZBN9_TRITR Loading...

Trypsin domain containing protein

AlphaFold DB , UniProt , Accession A0A077ZBN9, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 143 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
1M59.7Low84.5Confident188 Ų18895.1 Ų95.193%0.92647%0.469SS*.  0116.40-176.4173.217200107.2F43 Y50M1-F43 HydrophobicContact CE-CB 4.37Å; M1-Y50 HydrophobicContact CE-CE1 4.35Å
2T77.3Confident84.7Confident90 Ų9088.3 Ų88.355%0.55244%0.437SS*.  trans-72.7132.2-179.2-50.20000109.3L4T2-L4 HydrophobicContact CG2-CD2 3.92Å
3R83.9Confident83.6Confident209 Ų20993.6 Ų93.679%0.78946%0.46SS*.  trans-90.1124.5177.5-174.5177.3-177.1120.21.1109
4L88.2Confident82.2Confident43 Ų4394.8 Ų94.823%0.22548%0.482CS..  trans-120.3150.6-179.7-51.3177.7000109.6T2 V24 G25 Q26 L42 Y71T2-L4 HydrophobicContact CG2-CD2 3.92Å; L4-V24 HydrophobicContact CB-CG1 3.52Å; L4-V24 HydrophobicContact CD1-CG1 3.84Å; L4-V24 HydrophobicContact CG-CG1 4.22Å; L4-G25 WeakPolarHBondContact CA-O 3.23Å; L4-Q26 HydrophobicContact CD2-CG 3.47Å; L4-Q26 VanDerWaalsContact CD2-CG 3.47Å; L4-L42 HydrophobicContact CB-CD1 4.24Å; L4-L42 HydrophobicContact CD1-CD1 3.89Å; L4-Y71 HydrophobicContact CD1-CE2 4.47Å; L4-Y71 WeakPolarHBondContact CD1-OH 3.29Å
5D90.5Very high80.5Confident48 Ų48100.7 Ų100.726%0.25750%0.504SS..EExtended strand (participates in β ladder)trans-110.1136.8175.4-72-18000109.9L7 V24 G25 H27D5-L7 HydrophobicContact CB-CD2 4.38Å; D5-L7 PolarHBondContact O-N 2.72Å; D5-V24 CarbonylContact O-C 3.59Å; D5-V24 VanDerWaalsContact O-CA 3.32Å; D5-V24 WeakPolarHBondContact O-CA 2.84Å; D5-G25 PolarHBondContact N-O 2.95Å; D5-G25 PolarHBondContact O-N 3.16Å; D5-H27 WeakPolarHBondContact OD2-CB 3.37Å; D5-H27 IonicContact OD2-CE1 3.61Å; D5-H27 IonicContact OD2-CG 3.69Å; D5-H27 IonicContact OD2-ND1 2.72Å; D5-H27 PolarHBondContact OD2-ND1 3.43Å
6I91.8Very high79.2Confident91 Ų9196.3 Ų96.347%0.46748%0.484SS..EExtended strand (participates in β ladder)trans-77.1120.8168.9-60.2175.1000107.3L22 L42 L53I6-L22 HydrophobicContact CG2-CD2 4.3Å; I6-L42 HydrophobicContact CG1-CD2 4.36Å; I6-L53 HydrophobicContact CD1-CD1 3.84Å
7L90.7Very high78.8Confident49 Ų4998.1 Ų98.126%0.25749%0.49SS..EExtended strand (participates in β ladder)trans-94.6166.4178.1-53.6-177.1000110.4D5 F11 C23 P68D5-L7 HydrophobicContact CB-CD2 4.38Å; D5-L7 PolarHBondContact O-N 2.72Å; L7-F11 HydrophobicContact CB-CB 4.09Å; L7-F11 HydrophobicContact CB-CD2 3.83Å; L7-F11 HydrophobicContact CB-CG 4.11Å; L7-F11 HydrophobicContact CD1-CB 3.87Å; L7-F11 HydrophobicContact CD1-CD1 4.44Å; L7-F11 HydrophobicContact CD1-CG 4.04Å; L7-C23 HydrophobicContact CB-CB 4.19Å; L7-C23 PolarHBondContact N-O 3.46Å; L7-P68 HydrophobicContact CD1-CB 4.12Å; L7-P68 HydrophobicContact CD1-CG 3.89Å
8G89.3Confident78.7Confident26 Ų26100.6 Ų100.627%0.26850%0.503SS..PPolyproline II helixtrans-64154.8166.400000111.7E10 F11 C23G8-E10 WeakPolarHBondContact CA-OE2 3.41Å; G8-E10 PolarHBondContact O-N 3.36Å; G8-F11 WeakPolarHBondContact O-CD2 3.37Å; G8-F11 PolarHBondContact O-N 3.08Å; G8-F11 VanDerWaalsContact O-N 3.15Å; G8-C23 WeakPolarHBondContact O-CB 3.19Å
9D85.9Confident79.2Confident55 Ų5597.1 Ų97.129%0.29450%0.496SS..G310 helixtrans-63.1-22.9-178.7-70.2-17.3000111.7F11 C12D9-F11 PolarHBondContact O-N 3.4Å; D9-C12 PolarHBondContact O-N 2.96Å; D9-C12 VanDerWaalsContact O-N 3.11Å
10E85.4Confident79.8Confident126 Ų12697.6 Ų97.659%0.58949%0.491SS*.G310 helixtrans-61.5-22.1175.468.1-83.7-166.400113.9G8 C12 E13G8-E10 WeakPolarHBondContact CA-OE2 3.41Å; G8-E10 PolarHBondContact O-N 3.36Å; E10-C12 VanDerWaalsContact C-N 3.26Å; E10-C12 PolarHBondContact O-N 2.79Å; E10-E13 WeakPolarHBondContact O-CG 3.41Å
11F87.1Confident80.5Confident121 Ų12194.4 Ų94.453%0.53147%0.474SS..G310 helixtrans-80.3-9.4177.9-68-86.3000112.9L7 G8 D9 P68L7-F11 HydrophobicContact CB-CB 4.09Å; L7-F11 HydrophobicContact CB-CD2 3.83Å; L7-F11 HydrophobicContact CB-CG 4.11Å; L7-F11 HydrophobicContact CD1-CB 3.87Å; L7-F11 HydrophobicContact CD1-CD1 4.44Å; L7-F11 HydrophobicContact CD1-CG 4.04Å; G8-F11 WeakPolarHBondContact O-CD2 3.37Å; G8-F11 PolarHBondContact O-N 3.08Å; G8-F11 VanDerWaalsContact O-N 3.15Å; D9-F11 PolarHBondContact O-N 3.4Å; F11-P68 HydrophobicContact CB-CG 4.33Å
12C86.2Confident82.1Confident14 Ų1485.9 Ų85.910%0.09543%0.433CS..G310 helixtrans-120.929.6-175.2-76.40000113.4D9 E10 V16 C23 I70D9-C12 PolarHBondContact O-N 2.96Å; D9-C12 VanDerWaalsContact O-N 3.11Å; E10-C12 VanDerWaalsContact C-N 3.26Å; E10-C12 PolarHBondContact O-N 2.79Å; C12-V16 HydrophobicContact CB-CG2 4.01Å; C12-V16 WeakPolarHBondContact O-CG2 3.47Å; C12-C23 HydrophobicContact CB-CB 3.74Å; C12-C23 WeakPolarHBondContact CB-SG 3.49Å; C12-C23 WeakPolarHBondContact SG-CA 3.3Å; C12-C23 WeakPolarHBondContact SG-CB 3.38Å; C12-C23 CovalentContact SG-SG 2.03Å; C12-C23 PolarHBondContact SG-SG 3.32Å; C12-I70 HydrophobicContact CB-CD1 4.46Å; C12-I70 HydrophobicContact CB-CG1 4.19Å
13E70.5Confident82.8Confident157 Ų15781.7 Ų81.773%0.73441%0.407SS*.THydrogen-bonded Turntrans-36.6153.5-169.6-75.2-167.1160.600120.2E10 F15E10-E13 WeakPolarHBondContact O-CG 3.41Å; E13-F15 PolarHBondContact O-N 3.43Å
14S63.8Low83.2Confident110 Ų11071.9 Ų71.977%0.76937%0.37SS*.THydrogen-bonded Turntrans51.7-12.9169.683.20000122.7
15F57.5Low83.2Confident184 Ų18470.1 Ų70.181%0.80736%0.362SS*.SBendtrans-107.813.4173.2-76.7-80.3000114.2E13E13-F15 PolarHBondContact O-N 3.43Å
16V60.3Low82.6Confident30 Ų3069.2 Ų69.218%0.18236%0.357CS..  trans-106.2122.9-165.5174.20000111.4C12 I18 Q21 I70C12-V16 HydrophobicContact CB-CG2 4.01Å; C12-V16 WeakPolarHBondContact O-CG2 3.47Å; V16-I18 VanDerWaalsContact C-N 3.31Å; V16-I18 PolarHBondContact O-N 3.21Å; V16-Q21 HydrophobicContact CG1-CB 3.98Å; V16-Q21 VanDerWaalsContact CG1-OE1 3.28Å; V16-I70 HydrophobicContact CG2-CD1 3.82Å; V16-I70 HydrophobicContact CG2-CG1 4.42Å
17H72.5Confident81.1Confident127 Ų12770 Ų7059%0.58836%0.358SS*.  trans-69.694164.7-72.8-62.3000108G19 R20H17-G19 PolarHBondContact O-N 3.47Å; H17-R20 HydrophobicContact CB-CB 3.87Å; H17-R20 HydrophobicContact CB-CG 4.25Å; H17-R20 PolarHBondContact O-N 3.37Å
18I76.5Confident79.5Confident142 Ų14277.6 Ų77.673%0.72839%0.385SS*.THydrogen-bonded Turntrans-46.7127176.5-60173.3000108.9V16 R20V16-I18 VanDerWaalsContact C-N 3.31Å; V16-I18 PolarHBondContact O-N 3.21Å; I18-R20 VanDerWaalsContact C-N 3.34Å; I18-R20 PolarHBondContact O-N 2.99Å
19G87.3Confident78.2Confident35 Ų3578.7 Ų78.736%0.36139%0.388SS..THydrogen-bonded Turntrans83.8-12-178.300000116.4H17 R73 A76H17-G19 PolarHBondContact O-N 3.47Å; G19-R73 WeakPolarHBondContact O-CD 3.29Å; G19-A76 VanDerWaalsContact O-CB 3.26Å; G19-A76 WeakPolarHBondContact O-CB 3.32Å
20R92.1Very high77.3Confident107 Ų10783.7 Ų83.740%0.40441%0.41SS..THydrogen-bonded Turntrans-104-4.3175.2-62179.364.883.7-10.8113.7H17 I18 R73 A76 Y77H17-R20 HydrophobicContact CB-CB 3.87Å; H17-R20 HydrophobicContact CB-CG 4.25Å; H17-R20 PolarHBondContact O-N 3.37Å; I18-R20 VanDerWaalsContact C-N 3.34Å; I18-R20 PolarHBondContact O-N 2.99Å; R20-R73 WeakPolarHBondContact O-CB 3.39Å; R20-R73 PolarHBondContact O-N 2.84Å; R20-A76 HydrophobicContact CB-CB 4.37Å; R20-A76 HydrophobicContact CG-CB 4.29Å; R20-Y77 HydrophobicContact CB-CE2 4.39Å; R20-Y77 PolarHBondContact NE-OH 2.96Å; R20-Y77 VanDerWaalsContact NH2-CZ 3.33Å; R20-Y77 PolarHBondContact NH2-OH 3.37Å
21Q93.1Very high76.7Confident30 Ų3084.9 Ų84.914%0.1441%0.41CS..EExtended strand (participates in β ladder)trans-132.8165.4-176.7-78.3164.4-33.100110.9V16 I70 Y71 R73V16-Q21 HydrophobicContact CG1-CB 3.98Å; V16-Q21 VanDerWaalsContact CG1-OE1 3.28Å; Q21-I70 HydrophobicContact CB-CG2 3.85Å; Q21-I70 HydrophobicContact CG-CG2 3.68Å; Q21-Y71 CarbonylContact C-O 3.56Å; Q21-Y71 WeakPolarHBondContact CA-O 3.4Å; Q21-R73 PolarHBondContact O-NE 3.02Å; Q21-R73 PolarHBondContact O-NH2 3.21Å
22L93.7Very high76.3Confident10 Ų1079.8 Ų79.85%0.05239%0.388CS..EExtended strand (participates in β ladder)trans-125.5127.6172.5-66.4168.5000107.6I6 V24 L42 L53 I70 Y71 R73I6-L22 HydrophobicContact CG2-CD2 4.3Å; L22-V24 HydrophobicContact CB-CG2 4.14Å; L22-L42 HydrophobicContact CD1-CD2 4.2Å; L22-L53 HydrophobicContact CD1-CB 4.17Å; L22-L53 WeakPolarHBondContact CD1-O 3.49Å; L22-I70 WeakPolarHBondContact O-CA 3.36Å; L22-Y71 PolarHBondContact N-O 3.11Å; L22-Y71 PolarHBondContact O-N 3.29Å; L22-R73 HydrophobicContact CD1-CB 4.46Å; L22-R73 HydrophobicContact CD1-CG 4.37Å; L22-R73 HydrophobicContact CD2-CG 4.17Å; L22-R73 HydrophobicContact CG-CB 3.96Å; L22-R73 HydrophobicContact CG-CG 4.04Å
23C92.1Very high76.4Confident2 Ų279.5 Ų79.51%0.01439%0.386CS..EExtended strand (participates in β ladder)trans-81126.5167.2-164.10000108.8L7 G8 C12L7-C23 HydrophobicContact CB-CB 4.19Å; L7-C23 PolarHBondContact N-O 3.46Å; G8-C23 WeakPolarHBondContact O-CB 3.19Å; C12-C23 HydrophobicContact CB-CB 3.74Å; C12-C23 WeakPolarHBondContact CB-SG 3.49Å; C12-C23 WeakPolarHBondContact SG-CA 3.3Å; C12-C23 WeakPolarHBondContact SG-CB 3.38Å; C12-C23 CovalentContact SG-SG 2.03Å; C12-C23 PolarHBondContact SG-SG 3.32Å
24V92Very high77.1Confident2 Ų273.6 Ų73.61%0.01236%0.362CS..EExtended strand (participates in β ladder)trans-133.8121.4-174.1-178.80000109.5L4 D5 L22 L42 P68 S69 Y71L4-V24 HydrophobicContact CB-CG1 3.52Å; L4-V24 HydrophobicContact CD1-CG1 3.84Å; L4-V24 HydrophobicContact CG-CG1 4.22Å; D5-V24 CarbonylContact O-C 3.59Å; D5-V24 VanDerWaalsContact O-CA 3.32Å; D5-V24 WeakPolarHBondContact O-CA 2.84Å; L22-V24 HydrophobicContact CB-CG2 4.14Å; V24-L42 HydrophobicContact CG1-CD1 4.23Å; V24-L42 HydrophobicContact CG2-CD2 3.74Å; V24-P68 CarbonylContact O-C 3.44Å; V24-P68 WeakPolarHBondContact O-CA 3.42Å; V24-S69 PolarHBondContact N-O 3.37Å; V24-S69 PolarHBondContact O-N 2.91Å; V24-Y71 HydrophobicContact CB-CD2 3.65Å; V24-Y71 HydrophobicContact CB-CE2 3.72Å; V24-Y71 HydrophobicContact CG1-CD2 4.28Å; V24-Y71 HydrophobicContact CG1-CE2 3.91Å; V24-Y71 HydrophobicContact CG2-CD2 3.43Å; V24-Y71 VanDerWaalsContact CG2-CD2 3.43Å; V24-Y71 HydrophobicContact CG2-CE2 3.95Å; V24-Y71 HydrophobicContact CG2-CG 4.11Å
25G89.4Confident78.2Confident6 Ų678 Ų786%0.06236%0.363CS..EExtended strand (participates in β ladder)trans-118.8177.9177.700000112L4 D5L4-G25 WeakPolarHBondContact CA-O 3.23Å; D5-G25 PolarHBondContact N-O 2.95Å; D5-G25 PolarHBondContact O-N 3.16Å
26Q77.5Confident79.7Confident29 Ų2972.9 Ų72.914%0.13636%0.362CS..  trans-109.3146.9172.7-61-150.213.200111.3L4 S29 Y31L4-Q26 HydrophobicContact CD2-CG 3.47Å; L4-Q26 VanDerWaalsContact CD2-CG 3.47Å; Q26-S29 PolarHBondContact OE1-OG 2.89Å; Q26-Y31 PolarHBondContact NE2-O 3.42Å; Q26-Y31 PolarHBondContact OE1-O 3.29Å
27H60.4Low81Confident108 Ų10874.4 Ų74.450%0.537%0.369SS..SBendtrans-88.6-38.4-179-157107.3000113.5D5D5-H27 WeakPolarHBondContact OD2-CB 3.37Å; D5-H27 IonicContact OD2-CE1 3.61Å; D5-H27 IonicContact OD2-CG 3.69Å; D5-H27 IonicContact OD2-ND1 2.72Å; D5-H27 PolarHBondContact OD2-ND1 3.43Å
28Y57.1Low82Confident209 Ų20972.5 Ų72.582%0.8237%0.37SS*.SBendtrans-138.52.6-162.5-68.7-69.2000115.6
29S62.4Low82.9Confident49 Ų4968.2 Ų68.234%0.34336%0.361SS..  trans-117.7139.9-166.8146.90000112.6Q26 Y31Q26-S29 PolarHBondContact OE1-OG 2.89Å; S29-Y31 PolarHBondContact O-N 3.41Å; S29-Y31 WeakPolarHBondContact OG-CA 3.44Å; S29-Y31 PolarHBondContact OG-N 2.87Å; S29-Y31 PolarHBondContact OG-O 3.21Å
30E67.3Low83.1Confident160 Ų16068.3 Ų68.375%0.74836%0.356SS*.SBendtrans-71-10.3170.8-63.4-178176.900112.6T64E30-T64 VanDerWaalsContact O-CA 3.31Å; E30-T64 WeakPolarHBondContact O-CA 3.47Å
31Y72.9Confident83.2Confident151 Ų15166.4 Ų66.459%0.59236%0.357SS*.  trans-101.1139.2179.4-58.1-72.9000110.4Q26 S29 C63 T64Q26-Y31 PolarHBondContact NE2-O 3.42Å; Q26-Y31 PolarHBondContact OE1-O 3.29Å; S29-Y31 PolarHBondContact O-N 3.41Å; S29-Y31 WeakPolarHBondContact OG-CA 3.44Å; S29-Y31 PolarHBondContact OG-N 2.87Å; S29-Y31 PolarHBondContact OG-O 3.21Å; Y31-C63 CarbonylContact C-O 3.58Å; Y31-C63 WeakPolarHBondContact CA-O 2.98Å; Y31-T64 HydrophobicContact CD1-CG2 4.43Å
32N78Confident83.3Confident13 Ų1365.7 Ų65.77%0.0736%0.355CS..  trans-122.3-174.8176.3-149.7-36.5000109.5P60 C63 E65 I67 S69N32-P60 HydrophobicContact CB-CG 3.67Å; N32-P60 VanDerWaalsContact CG-CG 3.45Å; N32-C63 PolarHBondContact N-O 3.5Å; N32-E65 VanDerWaalsContact CB-O 3.26Å; N32-E65 WeakPolarHBondContact CB-O 3.5Å; N32-E65 PolarHBondContact ND2-O 3.13Å; N32-I67 PolarHBondContact ND2-N 3.27Å; N32-I67 PolarHBondContact ND2-O 2.93Å; N32-S69 PolarHBondContact OD1-OG 3.39Å
33T87.1Confident83.4Confident8 Ų869.8 Ų69.85%0.04937%0.372CS..  trans-58.4149.2169.158.80000110.5L56 P60 S69T33-L56 HydrophobicContact CG2-CD1 3.94Å; T33-L56 HydrophobicContact CG2-CD2 3.59Å; T33-L56 HydrophobicContact CG2-CG 4.44Å; T33-P60 WeakPolarHBondContact OG1-CD 3.34Å; T33-S69 VanDerWaalsContact CG2-OG 3.31Å; T33-S69 WeakPolarHBondContact CG2-OG 3.37Å; T33-S69 PolarHBondContact OG1-OG 3.29Å
34C86.8Confident83.5Confident34 Ų3472.2 Ų72.223%0.2339%0.388CS..BIsolated β-bridgetrans-118166.2-176.3-680000112.3G36 D37 C63C34-G36 PolarHBondContact O-N 3.46Å; C34-D37 PolarHBondContact N-OD2 2.96Å; C34-D37 WeakPolarHBondContact O-CB 3.41Å; C34-D37 PolarHBondContact O-N 3.4Å; C34-D37 VanDerWaalsContact O-N 3.09Å; C34-C63 HydrophobicContact CB-CB 4.2Å; C34-C63 WeakPolarHBondContact CB-SG 3.42Å; C34-C63 VanDerWaalsContact SG-CA 3.55Å; C34-C63 WeakPolarHBondContact SG-CB 3.46Å; C34-C63 CovalentContact SG-SG 2.01Å; C34-C63 PolarHBondContact SG-SG 3.08Å
35Y87.1Confident83.6Confident203 Ų20378.5 Ų78.580%0.79642%0.415SS*.THydrogen-bonded Turntrans-53129.7156.4-69.6-53.1000110.7G61Y35-G61 WeakPolarHBondContact CD2-O 3.16Å; Y35-G61 VanDerWaalsContact CE2-O 3.28Å; Y35-G61 WeakPolarHBondContact CE2-O 3.2Å; Y35-G61 VanDerWaalsContact CZ-CA 3.46Å; Y35-G61 PolarHBondContact N-O 3.15Å
36G88Confident83.8Confident75 Ų7581.8 Ų81.877%0.77343%0.431SS*.THydrogen-bonded Turntrans98.7-15.4-177.100000114.2C34 S38C34-G36 PolarHBondContact O-N 3.46Å; G36-S38 VanDerWaalsContact C-N 3.29Å; G36-S38 PolarHBondContact O-N 3.42Å
37D88.9Confident84.7Confident63 Ų6388.1 Ų88.134%0.33747%0.466SS..  trans-79.9-11.4176.5-68.5-21.4000112.7C34 G39 S40 L56C34-D37 PolarHBondContact N-OD2 2.96Å; C34-D37 WeakPolarHBondContact O-CB 3.41Å; C34-D37 PolarHBondContact O-N 3.4Å; C34-D37 VanDerWaalsContact O-N 3.09Å; D37-G39 PolarHBondContact O-N 3.16Å; D37-S40 WeakPolarHBondContact O-CB 3.39Å; D37-S40 PolarHBondContact O-N 2.89Å; D37-S40 PolarHBondContact O-OG 3.21Å; D37-L56 HydrophobicContact CB-CD2 3.44Å; D37-L56 VanDerWaalsContact CB-CD2 3.44Å; D37-L56 WeakPolarHBondContact O-CD2 3.37Å
38S92.5Very high86.4Confident87 Ų8785.7 Ų85.761%0.60847%0.47SS*.THydrogen-bonded Turntrans-54.3131.9179.4-62.20000111.2G36 S40G36-S38 VanDerWaalsContact C-N 3.29Å; G36-S38 PolarHBondContact O-N 3.42Å; S38-S40 VanDerWaalsContact C-N 3.32Å
39G94.5Very high88.3Confident51 Ų5185 Ų8553%0.52647%0.466SS..THydrogen-bonded Turntrans87.5-6.7-173.600000114.5D37 L56D37-G39 PolarHBondContact O-N 3.16Å; G39-L56 PolarHBondContact N-O 2.93Å
40S92.6Very high89.8Confident38 Ų3890 Ų9027%0.26648%0.478SS..PPolyproline II helixtrans-68.2144176640000112.1D37 S38 V55 L56D37-S40 WeakPolarHBondContact O-CB 3.39Å; D37-S40 PolarHBondContact O-N 2.89Å; D37-S40 PolarHBondContact O-OG 3.21Å; S38-S40 VanDerWaalsContact C-N 3.32Å; S40-V55 WeakPolarHBondContact O-CA 3.5Å; S40-L56 PolarHBondContact O-N 2.89Å
41P94.9Very high91.2Very high67 Ų6785.2 Ų85.244%0.43546%0.46SS..EExtended strand (participates in β ladder)trans-79.9141.4-179.431.4-36.1000112.8F43 G54P41-F43 HydrophobicContact CB-CD2 4.2Å; P41-F43 HydrophobicContact CB-CE1 4.27Å; P41-F43 HydrophobicContact CB-CE2 3.62Å; P41-F43 HydrophobicContact CB-CZ 3.64Å; P41-F43 HydrophobicContact CG-CD2 4.09Å; P41-F43 HydrophobicContact CG-CE2 3.25Å; P41-F43 HydrophobicContact CG-CZ 3.57Å; P41-G54 WeakPolarHBondContact CA-O 2.98Å
42L94.3Very high92.3Very high15 Ų1579.9 Ų79.98%0.07945%0.447CS..EExtended strand (participates in β ladder)trans-93117.4162.4179.371.7000109.4L4 I6 L22 V24 A52 L53 G54 Y71L4-L42 HydrophobicContact CB-CD1 4.24Å; L4-L42 HydrophobicContact CD1-CD1 3.89Å; I6-L42 HydrophobicContact CG1-CD2 4.36Å; L22-L42 HydrophobicContact CD1-CD2 4.2Å; V24-L42 HydrophobicContact CG1-CD1 4.23Å; V24-L42 HydrophobicContact CG2-CD2 3.74Å; L42-A52 CarbonylContact O-C 3.5Å; L42-A52 WeakPolarHBondContact O-CA 3.48Å; L42-L53 HydrophobicContact CD2-CB 4.43Å; L42-L53 PolarHBondContact O-N 3.29Å; L42-G54 PolarHBondContact N-O 3.13Å; L42-Y71 HydrophobicContact CB-CD1 3.58Å; L42-Y71 HydrophobicContact CB-CE1 3.64Å; L42-Y71 HydrophobicContact CB-CG 4.34Å; L42-Y71 HydrophobicContact CD2-CD1 4.49Å; L42-Y71 HydrophobicContact CD2-CG 4.46Å
43F95.2Very high93.2Very high96 Ų9681.4 Ų81.442%0.42146%0.455SS..EExtended strand (participates in β ladder)trans-104.8141.6177.1-65.6-72.5000112.5M1 P41 Y50 V51 A52M1-F43 HydrophobicContact CE-CB 4.37Å; P41-F43 HydrophobicContact CB-CD2 4.2Å; P41-F43 HydrophobicContact CB-CE1 4.27Å; P41-F43 HydrophobicContact CB-CE2 3.62Å; P41-F43 HydrophobicContact CB-CZ 3.64Å; P41-F43 HydrophobicContact CG-CD2 4.09Å; P41-F43 HydrophobicContact CG-CE2 3.25Å; P41-F43 HydrophobicContact CG-CZ 3.57Å; F43-Y50 HydrophobicContact CB-CD1 4.18Å; F43-V51 WeakPolarHBondContact CA-O 3.22Å; F43-A52 HydrophobicContact CD1-CB 4.03Å; F43-A52 HydrophobicContact CE1-CB 3.81Å
44C94Very high93.6Very high52 Ų5281 Ų8135%0.35145%0.453SS..EExtended strand (participates in β ladder)trans-122.1147.8166.5-171.70000110.2I46 Y50 V51 L53C44-I46 HydrophobicContact CB-CG1 4.45Å; C44-Y50 CarbonylContact O-C 3.53Å; C44-Y50 WeakPolarHBondContact O-CA 3.26Å; C44-V51 PolarHBondContact N-O 3.47Å; C44-V51 PolarHBondContact O-N 3.19Å; C44-L53 HydrophobicContact CB-CD1 3.36Å; C44-L53 HydrophobicContact CB-CG 3.9Å
45K94.1Very high94.1Very high134 Ų13481.9 Ų81.958%0.58346%0.456SS*.EExtended strand (participates in β ladder)trans-90.9106.6173.8-168.6175.3-178.1178.90109.4R49 Y50K45-R49 CarbonylContact C-O 3.55Å; K45-R49 VanDerWaalsContact CA-O 3.29Å; K45-R49 WeakPolarHBondContact CA-O 3.33Å; K45-Y50 HydrophobicContact CB-CD1 4.41Å; K45-Y50 HydrophobicContact CB-CE1 4.28Å
46I94.7Very high94.4Very high76 Ų7672.5 Ų72.539%0.3942%0.42SS..EExtended strand (participates in β ladder)trans-115127.2177.4-55.2175.2000107.4C44 G48 R49 V51 L53C44-I46 HydrophobicContact CB-CG1 4.45Å; I46-G48 PolarHBondContact O-N 2.89Å; I46-G48 VanDerWaalsContact O-N 3.08Å; I46-R49 PolarHBondContact N-O 3.36Å; I46-R49 PolarHBondContact O-N 3.01Å; I46-R49 VanDerWaalsContact O-O 3.12Å; I46-V51 HydrophobicContact CB-CG2 4.22Å; I46-V51 HydrophobicContact CD1-CB 4.23Å; I46-V51 HydrophobicContact CD1-CG2 4.25Å; I46-V51 HydrophobicContact CG1-CG2 4.45Å; I46-L53 HydrophobicContact CD1-CD2 4.32Å
47D96.3Very high94.6Very high161 Ų16172.3 Ų72.386%0.86141%0.407SS*.THydrogen-bonded Turntrans4940.7178.1-55.6-33.4000114.2R49D47-R49 VanDerWaalsContact C-N 3.31Å; D47-R49 PolarHBondContact O-N 3.47Å
48G96.3Very high94.7Very high57 Ų5774.2 Ų74.259%0.58842%0.417SS*.THydrogen-bonded Turntrans82-2.4179.500000115.5I46I46-G48 PolarHBondContact O-N 2.89Å; I46-G48 VanDerWaalsContact O-N 3.08Å
49R96.1Very high94.5Very high196 Ų19671.5 Ų71.574%0.7440%0.403SS*.EExtended strand (participates in β ladder)trans-116.6145.4-176.6-59.6-177.8-178.6-158.1-0.5112K45 I46 D47K45-R49 CarbonylContact C-O 3.55Å; K45-R49 VanDerWaalsContact CA-O 3.29Å; K45-R49 WeakPolarHBondContact CA-O 3.33Å; I46-R49 PolarHBondContact N-O 3.36Å; I46-R49 PolarHBondContact O-N 3.01Å; I46-R49 VanDerWaalsContact O-O 3.12Å; D47-R49 VanDerWaalsContact C-N 3.31Å; D47-R49 PolarHBondContact O-N 3.47Å
50Y95Very high93.9Very high153 Ų15369.5 Ų69.560%0.638%0.38SS*.EExtended strand (participates in β ladder)trans-80.3123.9171.5-71.6-76.3000110.2M1 F43 C44 K45M1-Y50 HydrophobicContact CE-CE1 4.35Å; F43-Y50 HydrophobicContact CB-CD1 4.18Å; C44-Y50 CarbonylContact O-C 3.53Å; C44-Y50 WeakPolarHBondContact O-CA 3.26Å; K45-Y50 HydrophobicContact CB-CD1 4.41Å; K45-Y50 HydrophobicContact CB-CE1 4.28Å
51V96.2Very high93.2Very high59 Ų5968.4 Ų68.436%0.35838%0.375SS..EExtended strand (participates in β ladder)trans-117.4128.9178.7-177.90000108.1F43 C44 I46 L53F43-V51 WeakPolarHBondContact CA-O 3.22Å; C44-V51 PolarHBondContact N-O 3.47Å; C44-V51 PolarHBondContact O-N 3.19Å; I46-V51 HydrophobicContact CB-CG2 4.22Å; I46-V51 HydrophobicContact CD1-CB 4.23Å; I46-V51 HydrophobicContact CD1-CG2 4.25Å; I46-V51 HydrophobicContact CG1-CG2 4.45Å; V51-L53 HydrophobicContact CG1-CD2 4.11Å; V51-L53 PolarHBondContact O-N 2.85Å
52A96Very high92.7Very high40 Ų4068.8 Ų68.833%0.33137%0.373SS..EExtended strand (participates in β ladder)trans-72.6120.1171.700000108.8L42 F43 L74L42-A52 CarbonylContact O-C 3.5Å; L42-A52 WeakPolarHBondContact O-CA 3.48Å; F43-A52 HydrophobicContact CD1-CB 4.03Å; F43-A52 HydrophobicContact CE1-CB 3.81Å; A52-L74 HydrophobicContact CB-CD1 3.62Å; A52-L74 WeakPolarHBondContact O-CD1 3.39Å
53L96.4Very high92.2Very high45 Ų4569.9 Ų69.924%0.23638%0.381CS..EExtended strand (participates in β ladder)trans-101.2-28.7179.2-63.9-172.8000112.7I6 L22 L42 C44 I46 V51 L74I6-L53 HydrophobicContact CD1-CD1 3.84Å; L22-L53 HydrophobicContact CD1-CB 4.17Å; L22-L53 WeakPolarHBondContact CD1-O 3.49Å; L42-L53 HydrophobicContact CD2-CB 4.43Å; L42-L53 PolarHBondContact O-N 3.29Å; C44-L53 HydrophobicContact CB-CD1 3.36Å; C44-L53 HydrophobicContact CB-CG 3.9Å; I46-L53 HydrophobicContact CD1-CD2 4.32Å; V51-L53 HydrophobicContact CG1-CD2 4.11Å; V51-L53 PolarHBondContact O-N 2.85Å; L53-L74 WeakPolarHBondContact O-CB 3.49Å; L53-L74 PolarHBondContact O-N 2.74Å
54G96.5Very high91.6Very high0 Ų069.2 Ų69.20%039%0.386CS..EExtended strand (participates in β ladder)trans-157.4172.1-179.200000114.6P41 L42 A72P41-G54 WeakPolarHBondContact CA-O 2.98Å; L42-G54 PolarHBondContact N-O 3.13Å; G54-A72 CarbonylContact C-O 3.58Å; G54-A72 WeakPolarHBondContact CA-O 3.24Å
55V96.7Very high91Very high51 Ų5170.6 Ų70.631%0.30939%0.387SS..EExtended strand (participates in β ladder)trans-125.2127.3177.5-179.70000108.6S40 S57 Y71 A72 L74S40-V55 WeakPolarHBondContact O-CA 3.5Å; V55-S57 PolarHBondContact O-N 2.84Å; V55-Y71 CarbonylContact O-C 3.48Å; V55-Y71 VanDerWaalsContact O-CA 3.22Å; V55-Y71 WeakPolarHBondContact O-CA 3.5Å; V55-A72 PolarHBondContact N-O 2.96Å; V55-A72 VanDerWaalsContact N-O 3.14Å; V55-A72 PolarHBondContact O-N 3.23Å; V55-L74 HydrophobicContact CG2-CD1 4.49Å; V55-L74 HydrophobicContact CG2-CD2 3.94Å; V55-L74 HydrophobicContact CG2-CG 4.32Å
56L93.5Very high90.4Very high7 Ų770.7 Ų70.74%0.03739%0.394CS..EExtended strand (participates in β ladder)trans-61123.5-176.9179.760.9000109.8T33 D37 G39 S40 L58 Y71T33-L56 HydrophobicContact CG2-CD1 3.94Å; T33-L56 HydrophobicContact CG2-CD2 3.59Å; T33-L56 HydrophobicContact CG2-CG 4.44Å; D37-L56 HydrophobicContact CB-CD2 3.44Å; D37-L56 VanDerWaalsContact CB-CD2 3.44Å; D37-L56 WeakPolarHBondContact O-CD2 3.37Å; G39-L56 PolarHBondContact N-O 2.93Å; S40-L56 PolarHBondContact O-N 2.89Å; L56-L58 WeakPolarHBondContact CD1-O 3.49Å; L56-Y71 VanDerWaalsContact CA-CD1 3.47Å; L56-Y71 HydrophobicContact CB-CD1 4.04Å; L56-Y71 HydrophobicContact CB-CE1 3.57Å; L56-Y71 HydrophobicContact CD1-CD2 4.05Å; L56-Y71 HydrophobicContact CD1-CE1 4.27Å; L56-Y71 HydrophobicContact CD1-CE2 3.64Å; L56-Y71 HydrophobicContact CG-CE1 4.48Å
57S92.8Very high90Very high71 Ų7171.3 Ų71.350%0.49740%0.397SS..EExtended strand (participates in β ladder)trans-116.8-37.4-176.6-172.70000112.7V55 I70V55-S57 PolarHBondContact O-N 2.84Å; S57-I70 WeakPolarHBondContact CB-O 3.48Å; S57-I70 PolarHBondContact N-O 3.14Å
58L90.4Very high89.6Confident103 Ų10365.3 Ų65.354%0.53937%0.367SS..EExtended strand (participates in β ladder)trans-149.5146.2-179.9179.764.5000109.1L56 S69 I70L56-L58 WeakPolarHBondContact CD1-O 3.49Å; L58-S69 CarbonylContact O-C 3.59Å; L58-S69 WeakPolarHBondContact O-CA 3.39Å; L58-S69 WeakPolarHBondContact O-CB 3.37Å; L58-I70 HydrophobicContact CB-CB 4.2Å; L58-I70 HydrophobicContact CD2-CD1 3.95Å; L58-I70 PolarHBondContact N-O 2.83Å; L58-I70 PolarHBondContact O-N 2.94Å
59G87.3Confident89.3Confident30 Ų3062.7 Ų62.731%0.30934%0.339SS..  trans-175.2179.8177.400000110.2
60P81.9Confident89.2Confident8 Ų854.1 Ų54.15%0.05231%0.308CS..  trans-60150.2175.422.8-33.2000112.3N32 T33 E65N32-P60 HydrophobicContact CB-CG 3.67Å; N32-P60 VanDerWaalsContact CG-CG 3.45Å; T33-P60 WeakPolarHBondContact OG1-CD 3.34Å; P60-E65 HydrophobicContact CB-CB 3.57Å; P60-E65 HydrophobicContact CG-CB 4.37Å
61G79.1Confident89.1Confident15 Ų1547.2 Ų47.216%0.15528%0.281CS..SBendtrans-85.5-30.8179.900000114.2Y35Y35-G61 WeakPolarHBondContact CD2-O 3.16Å; Y35-G61 VanDerWaalsContact CE2-O 3.28Å; Y35-G61 WeakPolarHBondContact CE2-O 3.2Å; Y35-G61 VanDerWaalsContact CZ-CA 3.46Å; Y35-G61 PolarHBondContact N-O 3.15Å
62N84.2Confident89.1Confident76 Ų7645.5 Ų45.541%0.40627%0.273SS..BIsolated β-bridgetrans-96.810.6-165.874.1-3.3000115.1T64 E65N62-T64 PolarHBondContact O-N 3.4Å; N62-T64 PolarHBondContact O-OG1 3.25Å; N62-T64 PolarHBondContact OD1-N 2.92Å; N62-E65 VanDerWaalsContact CG-OE1 3.23Å; N62-E65 WeakPolarHBondContact ND2-CG 3.22Å; N62-E65 PolarHBondContact ND2-OE1 2.83Å; N62-E65 VanDerWaalsContact OD1-CB 3.31Å; N62-E65 WeakPolarHBondContact OD1-CB 3.41Å; N62-E65 VanDerWaalsContact OD1-CG 3.32Å; N62-E65 WeakPolarHBondContact OD1-CG 3.47Å; N62-E65 PolarHBondContact OD1-N 2.83Å
63C84.6Confident89.1Confident37 Ų3747 Ų4725%0.2527%0.27CS..SBendtrans63.2-4.7-179.2-52.30000116.4Y31 N32 C34Y31-C63 CarbonylContact C-O 3.58Å; Y31-C63 WeakPolarHBondContact CA-O 2.98Å; N32-C63 PolarHBondContact N-O 3.5Å; C34-C63 HydrophobicContact CB-CB 4.2Å; C34-C63 WeakPolarHBondContact CB-SG 3.42Å; C34-C63 VanDerWaalsContact SG-CA 3.55Å; C34-C63 WeakPolarHBondContact SG-CB 3.46Å; C34-C63 CovalentContact SG-SG 2.01Å; C34-C63 PolarHBondContact SG-SG 3.08Å
64T82.6Confident89.1Confident83 Ų8347 Ų4751%0.50927%0.27SS..  trans-131.2-10.1-171.957.20000113.5E30 Y31 N62 N66E30-T64 VanDerWaalsContact O-CA 3.31Å; E30-T64 WeakPolarHBondContact O-CA 3.47Å; Y31-T64 HydrophobicContact CD1-CG2 4.43Å; N62-T64 PolarHBondContact O-N 3.4Å; N62-T64 PolarHBondContact O-OG1 3.25Å; N62-T64 PolarHBondContact OD1-N 2.92Å; T64-N66 PolarHBondContact O-N 3.38Å
65E80.9Confident89Confident81 Ų8151.7 Ų51.738%0.37930%0.303SS..  trans-63.6124.9169.9-88.8163.4-137.200110.5N32 P60 N62 I67N32-E65 VanDerWaalsContact CB-O 3.26Å; N32-E65 WeakPolarHBondContact CB-O 3.5Å; N32-E65 PolarHBondContact ND2-O 3.13Å; P60-E65 HydrophobicContact CB-CB 3.57Å; P60-E65 HydrophobicContact CG-CB 4.37Å; N62-E65 VanDerWaalsContact CG-OE1 3.23Å; N62-E65 WeakPolarHBondContact ND2-CG 3.22Å; N62-E65 PolarHBondContact ND2-OE1 2.83Å; N62-E65 VanDerWaalsContact OD1-CB 3.31Å; N62-E65 WeakPolarHBondContact OD1-CB 3.41Å; N62-E65 VanDerWaalsContact OD1-CG 3.32Å; N62-E65 WeakPolarHBondContact OD1-CG 3.47Å; N62-E65 PolarHBondContact OD1-N 2.83Å; E65-I67 HydrophobicContact CB-CD1 4.26Å; E65-I67 HydrophobicContact CB-CG1 4.27Å; E65-I67 HydrophobicContact CG-CD1 4.45Å; E65-I67 PolarHBondContact O-N 3.07Å; E65-I67 WeakPolarHBondContact OE2-CD1 3.32Å
66N81.4Confident89Confident136 Ų13650.9 Ų50.973%0.72730%0.301SS*.  trans-81.759.9176-169.824.3000111.4T64T64-N66 PolarHBondContact O-N 3.38Å
67I85Confident89.2Confident89 Ų8953.4 Ų53.446%0.45631%0.311SS..  trans-112.9134.9176.8-59.4175.1000108.4N32 E65N32-I67 PolarHBondContact ND2-N 3.27Å; N32-I67 PolarHBondContact ND2-O 2.93Å; E65-I67 HydrophobicContact CB-CD1 4.26Å; E65-I67 HydrophobicContact CB-CG1 4.27Å; E65-I67 HydrophobicContact CG-CD1 4.45Å; E65-I67 PolarHBondContact O-N 3.07Å; E65-I67 WeakPolarHBondContact OE2-CD1 3.32Å
68P89.4Confident89.3Confident35 Ų3551.2 Ų51.223%0.22730%0.3CS..PPolyproline II helixtrans-57145.3174.3-26.536.4000113L7 F11 V24L7-P68 HydrophobicContact CD1-CB 4.12Å; L7-P68 HydrophobicContact CD1-CG 3.89Å; F11-P68 HydrophobicContact CB-CG 4.33Å; V24-P68 CarbonylContact O-C 3.44Å; V24-P68 WeakPolarHBondContact O-CA 3.42Å
69S90.2Very high89.7Confident1 Ų152.5 Ų52.51%0.00731%0.307CS..EExtended strand (participates in β ladder)trans-99.1144.5174.4-55.10000110.3V24 N32 T33 L58V24-S69 PolarHBondContact N-O 3.37Å; V24-S69 PolarHBondContact O-N 2.91Å; N32-S69 PolarHBondContact OD1-OG 3.39Å; T33-S69 VanDerWaalsContact CG2-OG 3.31Å; T33-S69 WeakPolarHBondContact CG2-OG 3.37Å; T33-S69 PolarHBondContact OG1-OG 3.29Å; L58-S69 CarbonylContact O-C 3.59Å; L58-S69 WeakPolarHBondContact O-CA 3.39Å; L58-S69 WeakPolarHBondContact O-CB 3.37Å
70I92.7Very high90.2Very high17 Ų1759 Ų599%0.08732%0.322CS..EExtended strand (participates in β ladder)trans-101121.8178.4-62.5163.2000109C12 V16 Q21 L22 S57 L58C12-I70 HydrophobicContact CB-CD1 4.46Å; C12-I70 HydrophobicContact CB-CG1 4.19Å; V16-I70 HydrophobicContact CG2-CD1 3.82Å; V16-I70 HydrophobicContact CG2-CG1 4.42Å; Q21-I70 HydrophobicContact CB-CG2 3.85Å; Q21-I70 HydrophobicContact CG-CG2 3.68Å; L22-I70 WeakPolarHBondContact O-CA 3.36Å; S57-I70 WeakPolarHBondContact CB-O 3.48Å; S57-I70 PolarHBondContact N-O 3.14Å; L58-I70 HydrophobicContact CB-CB 4.2Å; L58-I70 HydrophobicContact CD2-CD1 3.95Å; L58-I70 PolarHBondContact N-O 2.83Å; L58-I70 PolarHBondContact O-N 2.94Å
71Y94.3Very high90.9Very high7 Ų761.1 Ų61.13%0.02733%0.332CS..EExtended strand (participates in β ladder)trans-103.8141.1172.5-73.5-109.2000109.7L4 Q21 L22 V24 L42 V55 L56 R73L4-Y71 HydrophobicContact CD1-CE2 4.47Å; L4-Y71 WeakPolarHBondContact CD1-OH 3.29Å; Q21-Y71 CarbonylContact C-O 3.56Å; Q21-Y71 WeakPolarHBondContact CA-O 3.4Å; L22-Y71 PolarHBondContact N-O 3.11Å; L22-Y71 PolarHBondContact O-N 3.29Å; V24-Y71 HydrophobicContact CB-CD2 3.65Å; V24-Y71 HydrophobicContact CB-CE2 3.72Å; V24-Y71 HydrophobicContact CG1-CD2 4.28Å; V24-Y71 HydrophobicContact CG1-CE2 3.91Å; V24-Y71 HydrophobicContact CG2-CD2 3.43Å; V24-Y71 VanDerWaalsContact CG2-CD2 3.43Å; V24-Y71 HydrophobicContact CG2-CE2 3.95Å; V24-Y71 HydrophobicContact CG2-CG 4.11Å; L42-Y71 HydrophobicContact CB-CD1 3.58Å; L42-Y71 HydrophobicContact CB-CE1 3.64Å; L42-Y71 HydrophobicContact CB-CG 4.34Å; L42-Y71 HydrophobicContact CD2-CD1 4.49Å; L42-Y71 HydrophobicContact CD2-CG 4.46Å; V55-Y71 CarbonylContact O-C 3.48Å; V55-Y71 VanDerWaalsContact O-CA 3.22Å; V55-Y71 WeakPolarHBondContact O-CA 3.5Å; L56-Y71 VanDerWaalsContact CA-CD1 3.47Å; L56-Y71 HydrophobicContact CB-CD1 4.04Å; L56-Y71 HydrophobicContact CB-CE1 3.57Å; L56-Y71 HydrophobicContact CD1-CD2 4.05Å; L56-Y71 HydrophobicContact CD1-CE1 4.27Å; L56-Y71 HydrophobicContact CD1-CE2 3.64Å; L56-Y71 HydrophobicContact CG-CE1 4.48Å; Y71-R73 PolarHBondContact O-N 2.81Å
72A95.2Very high91.8Very high23 Ų2365.5 Ų65.519%0.1935%0.353CS..EExtended strand (participates in β ladder)trans-64.8127.6165.400000108.8G54 V55 L74 Y77G54-A72 CarbonylContact C-O 3.58Å; G54-A72 WeakPolarHBondContact CA-O 3.24Å; V55-A72 PolarHBondContact N-O 2.96Å; V55-A72 VanDerWaalsContact N-O 3.14Å; V55-A72 PolarHBondContact O-N 3.23Å; A72-L74 PolarHBondContact O-N 2.82Å; A72-Y77 HydrophobicContact CB-CE2 4.39Å
73R95.3Very high92.5Very high71 Ų7167.1 Ų67.127%0.26836%0.361SS..EExtended strand (participates in β ladder)trans-78.9105.8-178.1-177.4-175.3-67.4-129.61.2109.9G19 R20 Q21 L22 Y71 S75 A76 Y77G19-R73 WeakPolarHBondContact O-CD 3.29Å; R20-R73 WeakPolarHBondContact O-CB 3.39Å; R20-R73 PolarHBondContact O-N 2.84Å; Q21-R73 PolarHBondContact O-NE 3.02Å; Q21-R73 PolarHBondContact O-NH2 3.21Å; L22-R73 HydrophobicContact CD1-CB 4.46Å; L22-R73 HydrophobicContact CD1-CG 4.37Å; L22-R73 HydrophobicContact CD2-CG 4.17Å; L22-R73 HydrophobicContact CG-CB 3.96Å; L22-R73 HydrophobicContact CG-CG 4.04Å; Y71-R73 PolarHBondContact O-N 2.81Å; R73-S75 VanDerWaalsContact C-N 3.26Å; R73-S75 WeakPolarHBondContact CD-OG 3.46Å; R73-S75 WeakPolarHBondContact CG-OG 3.3Å; R73-S75 PolarHBondContact O-N 3.33Å; R73-S75 VanDerWaalsContact O-N 3.16Å; R73-A76 HydrophobicContact CB-CB 4.25Å; R73-A76 HydrophobicContact CG-CB 4.42Å; R73-A76 WeakPolarHBondContact O-CB 3.5Å; R73-A76 PolarHBondContact O-N 3.43Å; R73-Y77 VanDerWaalsContact O-CD2 3.22Å; R73-Y77 WeakPolarHBondContact O-CD2 3.39Å
74L96.8Very high93.1Very high47 Ų4767.2 Ų67.225%0.24636%0.362CS..G310 helixtrans-56.8-37.2-173.9-76.9171.8000113.5A52 L53 V55 A72 A76 Y77 G78 I81A52-L74 HydrophobicContact CB-CD1 3.62Å; A52-L74 WeakPolarHBondContact O-CD1 3.39Å; L53-L74 WeakPolarHBondContact O-CB 3.49Å; L53-L74 PolarHBondContact O-N 2.74Å; V55-L74 HydrophobicContact CG2-CD1 4.49Å; V55-L74 HydrophobicContact CG2-CD2 3.94Å; V55-L74 HydrophobicContact CG2-CG 4.32Å; A72-L74 PolarHBondContact O-N 2.82Å; L74-A76 PolarHBondContact O-N 3.41Å; L74-Y77 PolarHBondContact O-N 3.27Å; L74-G78 PolarHBondContact O-N 3.41Å; L74-I81 HydrophobicContact CD2-CD1 3.89Å
75S95.8Very high93.7Very high97 Ų9769 Ų6968%0.67837%0.366SS*.G310 helixtrans-62.4-24177.757.40000113.9R73 Y77R73-S75 VanDerWaalsContact C-N 3.26Å; R73-S75 WeakPolarHBondContact CD-OG 3.46Å; R73-S75 WeakPolarHBondContact CG-OG 3.3Å; R73-S75 PolarHBondContact O-N 3.33Å; R73-S75 VanDerWaalsContact O-N 3.16Å; S75-Y77 PolarHBondContact O-N 3.05Å
76A96Very high94.4Very high34 Ų3468.4 Ų68.428%0.28136%0.363SS..G310 helixtrans-78-8.117600000113.8G19 R20 R73 L74G19-A76 VanDerWaalsContact O-CB 3.26Å; G19-A76 WeakPolarHBondContact O-CB 3.32Å; R20-A76 HydrophobicContact CB-CB 4.37Å; R20-A76 HydrophobicContact CG-CB 4.29Å; R73-A76 HydrophobicContact CB-CB 4.25Å; R73-A76 HydrophobicContact CG-CB 4.42Å; R73-A76 WeakPolarHBondContact O-CB 3.5Å; R73-A76 PolarHBondContact O-N 3.43Å; L74-A76 PolarHBondContact O-N 3.41Å
77Y96.7Very high95.1Very high61 Ų6167.4 Ų67.424%0.23935%0.354CS..G310 helixtrans-119.614.6-179.2-60.7-98.9000112.2R20 A72 R73 L74 S75 D79 W80 I81R20-Y77 HydrophobicContact CB-CE2 4.39Å; R20-Y77 PolarHBondContact NE-OH 2.96Å; R20-Y77 VanDerWaalsContact NH2-CZ 3.33Å; R20-Y77 PolarHBondContact NH2-OH 3.37Å; A72-Y77 HydrophobicContact CB-CE2 4.39Å; R73-Y77 VanDerWaalsContact O-CD2 3.22Å; R73-Y77 WeakPolarHBondContact O-CD2 3.39Å; L74-Y77 PolarHBondContact O-N 3.27Å; S75-Y77 PolarHBondContact O-N 3.05Å; Y77-D79 VanDerWaalsContact C-N 3.34Å; Y77-D79 PolarHBondContact O-N 3.32Å; Y77-W80 PolarHBondContact O-N 2.8Å; Y77-W80 VanDerWaalsContact O-N 3.15Å; Y77-I81 VanDerWaalsContact O-CG1 3.3Å; Y77-I81 WeakPolarHBondContact O-CG1 3.03Å; Y77-I81 PolarHBondContact O-N 3.22Å
78G96.2Very high95.5Very high25 Ų2569 Ų6926%0.25836%0.363SS..Hα-helixtrans-53.7-45.8-175.400000113.6L74 W80 I81 N82L74-G78 PolarHBondContact O-N 3.41Å; G78-W80 PolarHBondContact O-N 2.82Å; G78-I81 PolarHBondContact O-N 2.94Å; G78-N82 WeakPolarHBondContact O-CB 3.45Å; G78-N82 VanDerWaalsContact O-CG 3.22Å; G78-N82 PolarHBondContact O-N 2.86Å; G78-N82 PolarHBondContact O-ND2 2.9Å
79D97.8Very high95.7Very high130 Ų13075.1 Ų75.170%0.69538%0.382SS*.Hα-helixtrans-62.6-45.2178.9-64.2-20.2000112.1Y77 N82 N83Y77-D79 VanDerWaalsContact C-N 3.34Å; Y77-D79 PolarHBondContact O-N 3.32Å; D79-N82 PolarHBondContact O-N 3.36Å; D79-N83 WeakPolarHBondContact O-CB 3.09Å; D79-N83 PolarHBondContact O-N 3.25Å; D79-N83 PolarHBondContact O-ND2 3.41Å
80W97.8Very high95.8Very high167 Ų16780.7 Ų80.763%0.63341%0.406SS*.Hα-helixtrans-63-46.6177.3169.873.4000111.1Y77 G78 N82 N83 S84Y77-W80 PolarHBondContact O-N 2.8Å; Y77-W80 VanDerWaalsContact O-N 3.15Å; G78-W80 PolarHBondContact O-N 2.82Å; W80-N82 PolarHBondContact O-N 2.89Å; W80-N83 PolarHBondContact O-N 2.83Å; W80-S84 PolarHBondContact NE1-OG 2.93Å; W80-S84 WeakPolarHBondContact O-CB 3.45Å; W80-S84 PolarHBondContact O-N 3.45Å; W80-S84 PolarHBondContact O-OG 2.85Å; W80-S84 VanDerWaalsContact O-OG 3.13Å
81I97.4Very high95.6Very high51 Ų5182.5 Ų82.526%0.26242%0.423SS..Hα-helixtrans-58.5-50.5178.1-67.2167.2000110L74 Y77 G78 N83 S84 M85L74-I81 HydrophobicContact CD2-CD1 3.89Å; Y77-I81 VanDerWaalsContact O-CG1 3.3Å; Y77-I81 WeakPolarHBondContact O-CG1 3.03Å; Y77-I81 PolarHBondContact O-N 3.22Å; G78-I81 PolarHBondContact O-N 2.94Å; I81-N83 PolarHBondContact O-N 2.83Å; I81-S84 PolarHBondContact O-N 2.82Å; I81-M85 HydrophobicContact CG2-CG 4.24Å; I81-M85 WeakPolarHBondContact O-CB 3.43Å; I81-M85 WeakPolarHBondContact O-CG 3.42Å; I81-M85 PolarHBondContact O-N 3.2Å
82N97.5Very high95.3Very high108 Ų10886.9 Ų86.958%0.57845%0.453SS*.Hα-helixtrans-62.6-42.9-178.1-71.8-26.8000112G78 D79 W80 M85 E86G78-N82 WeakPolarHBondContact O-CB 3.45Å; G78-N82 VanDerWaalsContact O-CG 3.22Å; G78-N82 PolarHBondContact O-N 2.86Å; G78-N82 PolarHBondContact O-ND2 2.9Å; D79-N82 PolarHBondContact O-N 3.36Å; W80-N82 PolarHBondContact O-N 2.89Å; N82-M85 PolarHBondContact O-N 2.86Å; N82-E86 PolarHBondContact O-N 3.42Å
83N97.9Very high94.5Very high109 Ų10994.7 Ų94.758%0.58348%0.479SS*.Hα-helixtrans-64-46.5176.2-70.3-20.6000111.2D79 W80 I81 M85 E86 E87D79-N83 WeakPolarHBondContact O-CB 3.09Å; D79-N83 PolarHBondContact O-N 3.25Å; D79-N83 PolarHBondContact O-ND2 3.41Å; W80-N83 PolarHBondContact O-N 2.83Å; I81-N83 PolarHBondContact O-N 2.83Å; N83-M85 VanDerWaalsContact C-N 3.31Å; N83-M85 PolarHBondContact O-N 2.97Å; N83-E86 PolarHBondContact O-N 3.12Å; N83-E87 WeakPolarHBondContact O-CG 3.35Å; N83-E87 PolarHBondContact O-N 2.88Å
84S97.1Very high93.5Very high39 Ų3996.1 Ų96.127%0.27349%0.488SS..Hα-helixtrans-60.6-39.8176.1-67.70000112.3W80 I81 E87 L88W80-S84 PolarHBondContact NE1-OG 2.93Å; W80-S84 WeakPolarHBondContact O-CB 3.45Å; W80-S84 PolarHBondContact O-N 3.45Å; W80-S84 PolarHBondContact O-OG 2.85Å; W80-S84 VanDerWaalsContact O-OG 3.13Å; I81-S84 PolarHBondContact O-N 2.82Å; S84-E87 PolarHBondContact O-N 3.08Å; S84-L88 WeakPolarHBondContact O-CB 3.31Å; S84-L88 VanDerWaalsContact O-CG 3.23Å; S84-L88 WeakPolarHBondContact O-CG 3.49Å; S84-L88 PolarHBondContact O-N 3.38Å
85M96.4Very high92.1Very high120 Ų12098.1 Ų98.159%0.59150%0.502SS*.Hα-helixtrans-64.7-39.6176.2-71.7-61.3-63.700112.1I81 N82 N83 L88 R89I81-M85 HydrophobicContact CG2-CG 4.24Å; I81-M85 WeakPolarHBondContact O-CB 3.43Å; I81-M85 WeakPolarHBondContact O-CG 3.42Å; I81-M85 PolarHBondContact O-N 3.2Å; N82-M85 PolarHBondContact O-N 2.86Å; N83-M85 VanDerWaalsContact C-N 3.31Å; N83-M85 PolarHBondContact O-N 2.97Å; M85-L88 PolarHBondContact O-N 2.91Å; M85-R89 WeakPolarHBondContact O-CB 3.37Å; M85-R89 PolarHBondContact O-N 3.23Å
86E96.3Very high90.7Very high69 Ų69102.1 Ų102.132%0.32251%0.511SS..Hα-helixtrans-68.4-38.7177178.360.2-172.900112.3N82 N83 R89 K90N82-E86 PolarHBondContact O-N 3.42Å; N83-E86 PolarHBondContact O-N 3.12Å; E86-R89 WeakPolarHBondContact O-CB 3.07Å; E86-R89 PolarHBondContact O-N 2.93Å; E86-R89 IonicContact OE1-CZ 2.79Å; E86-R89 IonicContact OE1-NE 4Å; E86-R89 IonicContact OE1-NH2 3.61Å; E86-R89 PolarHBondContact OE1-NH2 2.88Å; E86-R89 IonicContact OE2-CZ 2.83Å; E86-R89 IonicContact OE2-NE 2.72Å; E86-R89 PolarHBondContact OE2-NE 2.99Å; E86-R89 IonicContact OE2-NH2 3.47Å; E86-R89 PolarHBondContact OE2-NH2 3.47Å; E86-K90 WeakPolarHBondContact O-CG 3.44Å; E86-K90 PolarHBondContact O-N 3.46Å; E86-K90 WeakPolarHBondContact OE1-CE 3.49Å; E86-K90 IonicContact OE1-NZ 3.36Å; E86-K90 PolarHBondContact OE1-NZ 3.24Å; E86-K90 VanDerWaalsContact OE1-NZ 3.16Å
87E95.6Very high89.2Confident115 Ų115107.2 Ų107.254%0.53753%0.528SS..Hα-helixtrans-66.7-43.8173.9-67.5-52.2114.800111.4N83 S84 R89 K90 A91N83-E87 WeakPolarHBondContact O-CG 3.35Å; N83-E87 PolarHBondContact O-N 2.88Å; S84-E87 PolarHBondContact O-N 3.08Å; E87-R89 VanDerWaalsContact C-N 3.25Å; E87-R89 PolarHBondContact O-N 3.29Å; E87-K90 PolarHBondContact O-N 3.41Å; E87-K90 VanDerWaalsContact O-N 3.11Å; E87-K90 IonicContact OE1-NZ 3.16Å; E87-A91 PolarHBondContact O-N 2.7Å
88L93.3Very high87.3Confident122 Ų122109 Ų10964%0.63955%0.546SS*.Hα-helixtrans-61.2-34174.8-74.1172.8000112.4S84 M85 K90 A91S84-L88 WeakPolarHBondContact O-CB 3.31Å; S84-L88 VanDerWaalsContact O-CG 3.23Å; S84-L88 WeakPolarHBondContact O-CG 3.49Å; S84-L88 PolarHBondContact O-N 3.38Å; M85-L88 PolarHBondContact O-N 2.91Å; L88-K90 VanDerWaalsContact C-N 3.3Å; L88-K90 PolarHBondContact O-N 3.06Å; L88-A91 PolarHBondContact O-N 3.21Å
89R92.9Very high85.6Confident165 Ų165115.8 Ų115.862%0.62357%0.571SS**Hα-helixtrans-66.1-32.1176.1-169.3-17166.173.3-1.8112.7M85 E86 E87M85-R89 WeakPolarHBondContact O-CB 3.37Å; M85-R89 PolarHBondContact O-N 3.23Å; E86-R89 WeakPolarHBondContact O-CB 3.07Å; E86-R89 PolarHBondContact O-N 2.93Å; E86-R89 IonicContact OE1-CZ 2.79Å; E86-R89 IonicContact OE1-NE 4Å; E86-R89 IonicContact OE1-NH2 3.61Å; E86-R89 PolarHBondContact OE1-NH2 2.88Å; E86-R89 IonicContact OE2-CZ 2.83Å; E86-R89 IonicContact OE2-NE 2.72Å; E86-R89 PolarHBondContact OE2-NE 2.99Å; E86-R89 IonicContact OE2-NH2 3.47Å; E86-R89 PolarHBondContact OE2-NH2 3.47Å; E87-R89 VanDerWaalsContact C-N 3.25Å; E87-R89 PolarHBondContact O-N 3.29Å
90K93.2Very high83.9Confident117 Ų117118.8 Ų118.851%0.50958%0.58SS.*Hα-helixtrans-90.8-15.9179-64.5172.6-166.1152.90113.2E86 E87 L88E86-K90 WeakPolarHBondContact O-CG 3.44Å; E86-K90 PolarHBondContact O-N 3.46Å; E86-K90 WeakPolarHBondContact OE1-CE 3.49Å; E86-K90 IonicContact OE1-NZ 3.36Å; E86-K90 PolarHBondContact OE1-NZ 3.24Å; E86-K90 VanDerWaalsContact OE1-NZ 3.16Å; E87-K90 PolarHBondContact O-N 3.41Å; E87-K90 VanDerWaalsContact O-N 3.11Å; E87-K90 IonicContact OE1-NZ 3.16Å; L88-K90 VanDerWaalsContact C-N 3.3Å; L88-K90 PolarHBondContact O-N 3.06Å
91A88.6Confident82.1Confident55 Ų55116.2 Ų116.246%0.45558%0.575SS.*SBendtrans-58.5131.8-17700000110.3E87 L88 Y93E87-A91 PolarHBondContact O-N 2.7Å; L88-A91 PolarHBondContact O-N 3.21Å; A91-Y93 PolarHBondContact O-N 3.37Å
92P87.5Confident80.5Confident100 Ų100118 Ų11865%0.64959%0.592SS**PPolyproline II helixtrans-62.2135.9174.925.3-31.5000109.3Q94P92-Q94 PolarHBondContact O-N 3.5Å; P92-Q94 PolarHBondContact O-NE2 3.02Å
93Y79.4Confident79.3Confident187 Ų187114.1 Ų114.173%0.73358%0.578SS**PPolyproline II helixtrans-59.1126.3176.8-170.8-84.6000109.4A91 T95A91-Y93 PolarHBondContact O-N 3.37Å; Y93-T95 HydrophobicContact CD1-CG2 3.32Å; Y93-T95 WeakPolarHBondContact CD1-OG1 3.33Å; Y93-T95 HydrophobicContact CE1-CG2 3.08Å; Y93-T95 PolarHBondContact O-N 3.17Å; Y93-T95 VanDerWaalsContact O-N 3.08Å
94Q73.8Confident77.9Confident101 Ų101112.4 Ų112.447%0.47257%0.568SS.*  trans-8433.3-173.5-61.7-64.7-64.800112.8P92 E96 H97 T98P92-Q94 PolarHBondContact O-N 3.5Å; P92-Q94 PolarHBondContact O-NE2 3.02Å; Q94-E96 PolarHBondContact O-N 3.23Å; Q94-E96 VanDerWaalsContact O-N 3.13Å; Q94-H97 HydrophobicContact CB-CB 4.33Å; Q94-H97 CarbonylContact O-C 3.45Å; Q94-H97 PolarHBondContact O-N 3.15Å; Q94-H97 PolarHBondContact OE1-CD2 3.46Å; Q94-H97 VanDerWaalsContact OE1-CD2 3.23Å; Q94-T98 PolarHBondContact O-N 2.03Å
95T66.5Low76.8Confident88 Ų88118.1 Ų118.154%0.5459%0.585SS.*THydrogen-bonded Turntrans-52.1-38-179.621.10000111.6Y93 H97 T98Y93-T95 HydrophobicContact CD1-CG2 3.32Å; Y93-T95 WeakPolarHBondContact CD1-OG1 3.33Å; Y93-T95 HydrophobicContact CE1-CG2 3.08Å; Y93-T95 PolarHBondContact O-N 3.17Å; Y93-T95 VanDerWaalsContact O-N 3.08Å; T95-H97 VanDerWaalsContact C-N 3.33Å; T95-T98 PolarHBondContact O-OG1 3.11Å
96E67.2Low75.2Confident182 Ų182114.7 Ų114.785%0.8557%0.568SS**THydrogen-bonded Turntrans-83.7-13-175.3-61.9-174.3-178.700112.5Q94Q94-E96 PolarHBondContact O-N 3.23Å; Q94-E96 VanDerWaalsContact O-N 3.13Å
97H63.7Low73.5Confident141 Ų141115.4 Ų115.465%0.65358%0.579SS**THydrogen-bonded Turntrans-109.1-1.5178.5-69.6-65.2000113.7Q94 T95 Q99Q94-H97 HydrophobicContact CB-CB 4.33Å; Q94-H97 CarbonylContact O-C 3.45Å; Q94-H97 PolarHBondContact O-N 3.15Å; Q94-H97 PolarHBondContact OE1-CD2 3.46Å; Q94-H97 VanDerWaalsContact OE1-CD2 3.23Å; T95-H97 VanDerWaalsContact C-N 3.33Å; H97-Q99 VanDerWaalsContact C-N 3.28Å; H97-Q99 PolarHBondContact O-N 3.19Å
98T57.8Low71.8Confident99 Ų99115.4 Ų115.461%0.60758%0.577SS**  trans-63.697.3164.531.70000107.8Q94 T95 E100Q94-T98 PolarHBondContact O-N 2.03Å; T95-T98 PolarHBondContact O-OG1 3.11Å; T98-E100 PolarHBondContact O-N 2.73Å
99Q60.7Low70.1Confident167 Ų167119 Ų11978%0.7858%0.582SS**  trans-50.8125.9156.2-68.5-178.7-10.600106.1H97 E101H97-Q99 VanDerWaalsContact C-N 3.28Å; H97-Q99 PolarHBondContact O-N 3.19Å; Q99-E101 PolarHBondContact O-N 3.03Å
100E61.1Low68.4Low193 Ų193116.1 Ų116.190%0.90258%0.583SS**SBendtrans-36125.6172.5-158.8171.3-155.100109.1T98 S102T98-E100 PolarHBondContact O-N 2.73Å; E100-S102 PolarHBondContact O-N 2.89Å
101E61Low66.3Low112 Ų112121 Ų12152%0.52360%0.598SS.*  trans-34108.2-165-68.2-171.2169.100112Q99 G103 S128Q99-E101 PolarHBondContact O-N 3.03Å; E101-G103 PolarHBondContact O-N 2.93Å; E101-G103 VanDerWaalsContact O-N 3.12Å; E101-S128 WeakPolarHBondContact OE2-CB 3.5Å; E101-S128 PolarHBondContact OE2-OG 2.74Å
102S64Low64.5Low88 Ų88124.7 Ų124.762%0.61561%0.608SS**PPolyproline II helixtrans-63.7122.5178.320000107.7E100 I104E100-S102 PolarHBondContact O-N 2.89Å; S102-I104 PolarHBondContact O-N 3.36Å
103G70.6Confident62.7Low27 Ų27126.1 Ų126.128%0.27862%0.617SS.*EExtended strand (participates in β ladder)trans-57.6128.7171.200000109.6E101 T125E101-G103 PolarHBondContact O-N 2.93Å; E101-G103 VanDerWaalsContact O-N 3.12Å; G103-T125 CarbonylContact C-O 3.37Å; G103-T125 WeakPolarHBondContact CA-O 3.16Å
104I69.3Low61.5Low73 Ų73121.3 Ų121.337%0.37462%0.624SS.*EExtended strand (participates in β ladder)trans-82123.7170-60.1179.9000107.2S102 I106 T125 L130S102-I104 PolarHBondContact O-N 3.36Å; I104-I106 HydrophobicContact CG2-CG1 4.44Å; I104-I106 PolarHBondContact O-N 2.78Å; I104-T125 PolarHBondContact N-O 2.92Å; I104-T125 PolarHBondContact O-N 3.28Å; I104-T125 VanDerWaalsContact O-N 3.13Å; I104-L130 HydrophobicContact CB-CD2 4.17Å; I104-L130 HydrophobicContact CD1-CD2 3.75Å; I104-L130 HydrophobicContact CG2-CD2 3.76Å
105Y73.3Confident60.4Low160 Ų160123.3 Ų123.363%0.62764%0.636SS**EExtended strand (participates in β ladder)trans-67.4105.2168.4-87.6-86.6000109P107 L124Y105-P107 WeakPolarHBondContact O-CD 3.26Å; Y105-L124 HydrophobicContact CD1-CD1 3.86Å; Y105-L124 HydrophobicContact CD2-CD1 3.69Å; Y105-L124 HydrophobicContact CE1-CD1 3.47Å; Y105-L124 VanDerWaalsContact CE1-CD1 3.47Å; Y105-L124 HydrophobicContact CE2-CD1 3.29Å; Y105-L124 HydrophobicContact CG-CD1 3.97Å
106I64.4Low59.5Low48 Ų48127.8 Ų127.825%0.24666%0.655CS.*EExtended strand (participates in β ladder)trans-94.7116169.2-53.8169000106.9I104 K108 T125 L130I104-I106 HydrophobicContact CG2-CG1 4.44Å; I104-I106 PolarHBondContact O-N 2.78Å; I106-K108 PolarHBondContact O-N 2.77Å; I106-T125 HydrophobicContact CD1-CG2 4Å; I106-L130 HydrophobicContact CD1-CB 4.16Å; I106-L130 HydrophobicContact CD1-CD1 3.62Å; I106-L130 HydrophobicContact CD1-CD2 4.29Å; I106-L130 HydrophobicContact CD1-CG 4.21Å; I106-L130 HydrophobicContact CG1-CD1 4.22Å; I106-L130 HydrophobicContact CG1-CD2 4.2Å
107P60.2Low58.9Low83 Ų83126.8 Ų126.854%0.53964%0.644SS.*  trans-62.4113.6165.225.8-29.6000107.1Y105 R109Y105-P107 WeakPolarHBondContact O-CD 3.26Å; P107-R109 PolarHBondContact O-N 3.48Å
108K60.2Low58Low116 Ų116124.9 Ų124.950%0.50465%0.646SS.*SBendtrans-55.5-19.1-178.7-89.1-174.1165.5167.60113.6I106 E123I106-K108 PolarHBondContact O-N 2.77Å; K108-E123 HydrophobicContact CD-CB 3.96Å; K108-E123 VanDerWaalsContact CE-CB 3.45Å; K108-E123 WeakPolarHBondContact CE-OE2 2.95Å; K108-E123 HydrophobicContact CG-CB 4.19Å; K108-E123 IonicContact NZ-OE1 3.5Å; K108-E123 PolarHBondContact NZ-OE1 3.34Å; K108-E123 IonicContact NZ-OE2 2.78Å; K108-E123 PolarHBondContact NZ-OE2 3.09Å
109R57.1Low57.3Low196 Ų196124.3 Ų124.374%0.7466%0.66SS**  trans-151.2122.4179.7-63.4-174.3178.5166-2.1112.2P107P107-R109 PolarHBondContact O-N 3.48Å
110T56.6Low56.6Low106 Ų106120.1 Ų120.165%0.6566%0.662SS**  trans-76.6145.5163.233.90000110.3M112T110-M112 PolarHBondContact O-N 2.67Å
111R49.3Very low56.2Low218 Ų218120 Ų12082%0.82366%0.661SS**  trans-65.4101175.1-175-178.3-176.5-1800.4109.8W117R111-W117 HydrophobicContact CB-CH2 4.3Å; R111-W117 HydrophobicContact CB-CZ2 4.31Å; R111-W117 HydrophobicContact CG-CH2 4.35Å; R111-W117 HydrophobicContact CG-CZ2 3.87Å
112M50.5Low56Low134 Ų134121.8 Ų121.866%0.6667%0.67SS**  trans-84.7125.1164.7-66.4-151.1-179.300109.3T110 G114T110-M112 PolarHBondContact O-N 2.67Å; M112-G114 PolarHBondContact O-N 2.79Å
113P50.6Low56.2Low129 Ų129122 Ų12284%0.83866%0.661SS**THydrogen-bonded Turntrans-56.8133.7176.3-23.833.6000111.8
114G53.3Low56.1Low86 Ų86125.2 Ų125.289%0.88767%0.671SS**THydrogen-bonded Turntrans102-2.1167.900000118.2M112M112-G114 PolarHBondContact O-N 2.79Å
115M50.5Low56.1Low144 Ų144123 Ų12371%0.70966%0.661SS**PPolyproline II helixtrans-100.8135.8178.2-142.2159.576.200111.8W117M115-W117 PolarHBondContact O-NE1 2.82Å
116L47.4Very low56.1Low182 Ų182120.7 Ų120.795%0.95366%0.656SS**PPolyproline II helixtrans-80.9132.8177.5-91.5118.9000111.4
117W55Low56.3Low161 Ų161118.9 Ų118.961%0.6165%0.649SS**PPolyproline II helixtrans-102.1146.8-156.5-6779.3000115.1R111 M115R111-W117 HydrophobicContact CB-CH2 4.3Å; R111-W117 HydrophobicContact CB-CZ2 4.31Å; R111-W117 HydrophobicContact CG-CH2 4.35Å; R111-W117 HydrophobicContact CG-CZ2 3.87Å; M115-W117 PolarHBondContact O-NE1 2.82Å
118S45.4Very low56.9Low101 Ų101117 Ų11771%0.70664%0.638SS**  trans-129.9128.815353.60000108.9
119G42.5Very low57.4Low86 Ų86113.9 Ų113.989%0.88763%0.631SS**  trans-67148.1-169.800000114.3
120G47Very low58.1Low80 Ų80106.2 Ų106.283%0.82560%0.604SS**  trans-148.2152.6174.400000111.9
121Q51.7Low58.9Low189 Ų189106.2 Ų106.288%0.88360%0.599SS**  trans-82.8154.8-176.1-72173-39.600113.3
122Q57.7Low60Low151 Ų15197.5 Ų97.571%0.70657%0.574SS**  trans-66.2151.1178.2-64.6170.7-11.900111.9
123E68.6Low61Low92 Ų9296.3 Ų96.343%0.4357%0.57SS.*EExtended strand (participates in β ladder)trans-124.1133.5174.6-172.6169.8-100.500110.8K108K108-E123 HydrophobicContact CD-CB 3.96Å; K108-E123 VanDerWaalsContact CE-CB 3.45Å; K108-E123 WeakPolarHBondContact CE-OE2 2.95Å; K108-E123 HydrophobicContact CG-CB 4.19Å; K108-E123 IonicContact NZ-OE1 3.5Å; K108-E123 PolarHBondContact NZ-OE1 3.34Å; K108-E123 IonicContact NZ-OE2 2.78Å; K108-E123 PolarHBondContact NZ-OE2 3.09Å
124L66.9Low61.9Low95 Ų9596.8 Ų96.850%0.49756%0.564SS.*EExtended strand (participates in β ladder)trans-78.8130.8169.9-135.791.9000108.3Y105Y105-L124 HydrophobicContact CD1-CD1 3.86Å; Y105-L124 HydrophobicContact CD2-CD1 3.69Å; Y105-L124 HydrophobicContact CE1-CD1 3.47Å; Y105-L124 VanDerWaalsContact CE1-CD1 3.47Å; Y105-L124 HydrophobicContact CE2-CD1 3.29Å; Y105-L124 HydrophobicContact CG-CD1 3.97Å
125T69.3Low63Low27 Ų2796.3 Ų96.317%0.16655%0.547CS..EExtended strand (participates in β ladder)trans-125.4141.2173.3-59.40000109.1G103 I104 I106 G127G103-T125 CarbonylContact C-O 3.37Å; G103-T125 WeakPolarHBondContact CA-O 3.16Å; I104-T125 PolarHBondContact N-O 2.92Å; I104-T125 PolarHBondContact O-N 3.28Å; I104-T125 VanDerWaalsContact O-N 3.13Å; I106-T125 HydrophobicContact CD1-CG2 4Å; T125-G127 PolarHBondContact O-N 2.69Å
126E73.8Confident63.9Low110 Ų11092.6 Ų92.651%0.51455%0.546SS..EExtended strand (participates in β ladder)trans-56139.1172.2-74.3177.3170.800110.7S128 S129 L130E126-S128 PolarHBondContact O-N 2.88Å; E126-S129 WeakPolarHBondContact O-CB 2.86Å; E126-S129 PolarHBondContact O-N 3.13Å; E126-S129 VanDerWaalsContact O-N 3.08Å; E126-L130 PolarHBondContact O-N 2.95Å
127G69Low64.9Low10 Ų1092.3 Ų92.310%0.10353%0.534CS..Hα-helixtrans-59.1-37.2178.900000112.6T125 S129 L130 I131T125-G127 PolarHBondContact O-N 2.69Å; G127-S129 PolarHBondContact O-N 2.99Å; G127-L130 PolarHBondContact O-N 3.42Å; G127-I131 VanDerWaalsContact O-CG1 3.29Å; G127-I131 WeakPolarHBondContact O-CG1 3.41Å; G127-I131 PolarHBondContact O-N 2.71Å
128S72Confident65.7Low45 Ų4591.7 Ų91.732%0.31554%0.537SS..Hα-helixtrans-58.6-44.5173.658.70000112.2E101 E126 I131 A132E101-S128 WeakPolarHBondContact OE2-CB 3.5Å; E101-S128 PolarHBondContact OE2-OG 2.74Å; E126-S128 PolarHBondContact O-N 2.88Å; S128-I131 PolarHBondContact O-N 3.28Å; S128-A132 WeakPolarHBondContact O-CB 2.73Å; S128-A132 PolarHBondContact O-N 2.94Å
129S70.9Confident66.6Low50 Ų5096.3 Ų96.335%0.3554%0.544SS..Hα-helixtrans-64.6-39.8175.7-72.40000112.4E126 G127 L133E126-S129 WeakPolarHBondContact O-CB 2.86Å; E126-S129 PolarHBondContact O-N 3.13Å; E126-S129 VanDerWaalsContact O-N 3.08Å; G127-S129 PolarHBondContact O-N 2.99Å; S129-L133 VanDerWaalsContact O-CG 3.3Å; S129-L133 WeakPolarHBondContact O-CG 3.31Å; S129-L133 PolarHBondContact O-N 2.01Å
130L72.1Confident67.6Low34 Ų34102.4 Ų102.418%0.17854%0.541CS..Hα-helixtrans-64.1-47.2173.8175.560.4000111.6I104 I106 E126 G127 A132 L133 L134I104-L130 HydrophobicContact CB-CD2 4.17Å; I104-L130 HydrophobicContact CD1-CD2 3.75Å; I104-L130 HydrophobicContact CG2-CD2 3.76Å; I106-L130 HydrophobicContact CD1-CB 4.16Å; I106-L130 HydrophobicContact CD1-CD1 3.62Å; I106-L130 HydrophobicContact CD1-CD2 4.29Å; I106-L130 HydrophobicContact CD1-CG 4.21Å; I106-L130 HydrophobicContact CG1-CD1 4.22Å; I106-L130 HydrophobicContact CG1-CD2 4.2Å; E126-L130 PolarHBondContact O-N 2.95Å; G127-L130 PolarHBondContact O-N 3.42Å; L130-A132 VanDerWaalsContact C-N 3.3Å; L130-A132 PolarHBondContact O-N 2.75Å; L130-L133 PolarHBondContact O-N 3.37Å; L130-L134 HydrophobicContact CD1-CD1 3.93Å; L130-L134 HydrophobicContact CD1-CG 3.9Å; L130-L134 HydrophobicContact CG-CD1 3.95Å; L130-L134 HydrophobicContact CG-CG 4.33Å; L130-L134 WeakPolarHBondContact O-CB 3.28Å; L130-L134 WeakPolarHBondContact O-CG 3.45Å; L130-L134 PolarHBondContact O-N 2.75Å
131I72.9Confident68.1Low106 Ų106110.1 Ų110.154%0.54455%0.545SS..Hα-helixtrans-60-43.4178.6-68.7164.6000110.3G127 S128 L134 S135G127-I131 VanDerWaalsContact O-CG1 3.29Å; G127-I131 WeakPolarHBondContact O-CG1 3.41Å; G127-I131 PolarHBondContact O-N 2.71Å; S128-I131 PolarHBondContact O-N 3.28Å; I131-L134 PolarHBondContact O-N 3.47Å; I131-S135 VanDerWaalsContact O-CB 3.24Å; I131-S135 WeakPolarHBondContact O-CB 3.32Å; I131-S135 PolarHBondContact O-N 3.39Å; I131-S135 PolarHBondContact O-OG 2.78Å
132A72.2Confident68.7Low35 Ų35107.3 Ų107.329%0.28954%0.541SS..Hα-helixtrans-59-49.2175.600000111.2S128 L130 L134 S135 G136 Y137S128-A132 WeakPolarHBondContact O-CB 2.73Å; S128-A132 PolarHBondContact O-N 2.94Å; L130-A132 VanDerWaalsContact C-N 3.3Å; L130-A132 PolarHBondContact O-N 2.75Å; A132-L134 PolarHBondContact O-N 3Å; A132-S135 CarbonylContact O-C 3.47Å; A132-S135 PolarHBondContact O-N 3.06Å; A132-G136 PolarHBondContact O-N 2.89Å; A132-Y137 WeakPolarHBondContact O-CA 3.31Å; A132-Y137 WeakPolarHBondContact O-CB 2.94Å; A132-Y137 PolarHBondContact O-N 3.48Å
133L71.4Confident69.2Low110 Ų110108.4 Ų108.458%0.57658%0.576SS**Hα-helixtrans-59.9-46.8177.3-73.9169.7000112.4S129 L130 S135 G136S129-L133 VanDerWaalsContact O-CG 3.3Å; S129-L133 WeakPolarHBondContact O-CG 3.31Å; S129-L133 PolarHBondContact O-N 2.01Å; L130-L133 PolarHBondContact O-N 3.37Å; L133-S135 PolarHBondContact O-N 2.72Å; L133-G136 PolarHBondContact O-N 2.85Å
134L70.5Confident69.2Low138 Ų138109.3 Ų109.372%0.72358%0.583SS**Hα-helixtrans-63.9-30.8176.9-71176000112.4L130 I131 A132 G136L130-L134 HydrophobicContact CD1-CD1 3.93Å; L130-L134 HydrophobicContact CD1-CG 3.9Å; L130-L134 HydrophobicContact CG-CD1 3.95Å; L130-L134 HydrophobicContact CG-CG 4.33Å; L130-L134 WeakPolarHBondContact O-CB 3.28Å; L130-L134 WeakPolarHBondContact O-CG 3.45Å; L130-L134 PolarHBondContact O-N 2.75Å; I131-L134 PolarHBondContact O-N 3.47Å; A132-L134 PolarHBondContact O-N 3Å; L134-G136 PolarHBondContact O-N 3.07Å
135S75.6Confident69.3Low76 Ų76110 Ų11053%0.53159%0.588SS.*THydrogen-bonded Turntrans-82.43.9175.8-54.50000113.2I131 A132 L133I131-S135 VanDerWaalsContact O-CB 3.24Å; I131-S135 WeakPolarHBondContact O-CB 3.32Å; I131-S135 PolarHBondContact O-N 3.39Å; I131-S135 PolarHBondContact O-OG 2.78Å; A132-S135 CarbonylContact O-C 3.47Å; A132-S135 PolarHBondContact O-N 3.06Å; L133-S135 PolarHBondContact O-N 2.72Å
136G69.2Low69.3Low66 Ų66114.6 Ų114.668%0.6861%0.611SS**THydrogen-bonded Turntrans79.610.8-18000000115A132 L133 L134 H138A132-G136 PolarHBondContact O-N 2.89Å; L133-G136 PolarHBondContact O-N 2.85Å; L134-G136 PolarHBondContact O-N 3.07Å; G136-H138 PolarHBondContact O-N 2.98Å
137Y70.1Confident69.1Low177 Ų177114.9 Ų114.969%0.69462%0.617SS**  trans-82.5109.3172.7-76.1-96.1000110.2A132A132-Y137 WeakPolarHBondContact O-CA 3.31Å; A132-Y137 WeakPolarHBondContact O-CB 2.94Å; A132-Y137 PolarHBondContact O-N 3.48Å
138H70.2Confident69.1Low148 Ų148121.4 Ų121.469%0.68565%0.649SS**PPolyproline II helixtrans-91140.7165.864.62.1000110.8G136 R140G136-H138 PolarHBondContact O-N 2.98Å; H138-R140 PolarHBondContact O-N 2.91Å
139K66.1Low68.9Low197 Ų197126.5 Ų126.586%0.85767%0.671SS**PPolyproline II helixtrans-66.8120165.5-169173.7-177.1174.70107.6R141K139-R141 PolarHBondContact O-N 3Å
140R62.8Low68.7Low214 Ų214132 Ų13281%0.80869%0.694SS**PPolyproline II helixtrans-57.6131.5170-93.5-176.3175.6178.7-0.6108H138 T142H138-R140 PolarHBondContact O-N 2.91Å; R140-T142 PolarHBondContact O-N 3.43Å
141R57.8Low68.5Low243 Ų243139.5 Ų139.592%0.91773%0.734SS**  trans-59.3114.2167.1-75.7-172.9174.8-175.5-1.7107.2K139 A143K139-R141 PolarHBondContact O-N 3Å; R141-A143 PolarHBondContact O-N 2.86Å
142T64.5Low68.1Low130 Ų130142.3 Ų142.380%0.79875%0.75SS**  trans-64.9126.1159.746.50000106.4R140R140-T142 PolarHBondContact O-N 3.43Å
143A66.7Low67.7Low174 Ų174152.1 Ų152.1100%1.43879%0.791SS**  trans-58.70179.300000111.7R141R141-A143 PolarHBondContact O-N 2.86Å

Retrieved 143 of 143 residues in 98.2 ms (Link to these results)