A0A096MDZ7_POEFO Loading...

Phosphatidylinositol transfer protein alpha isoform

Catalyzes the transfer of phosphatidylinositol (PI) and phosphatidylcholine (PC) between membranes. Shows a preference for PI and PC containing shorter saturated or monosaturated acyl chains at the sn-1 and sn-2 positions. Preference order for PC is C16:1 > C16:0 > C18:1 > C18:0 > C20:4 and for PI is C16:1 > C16:0 > C18:1 > C18:0 > C20:4 > C20:3.

AlphaFold DB , UniProt , Accession A0A096MDZ7, Species POEFO (Poecilia formosa, Amazon molly), Gene n/a, Length 169 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
1M74.2Confident94.1Very high124 Ų12491.7 Ų91.761%0.61145%0.449SS*.  0-2.40-69.2-173.2-79.900114.3D3 N4 F5 F98M1-D3 PolarHBondContact O-N 2.89Å; M1-N4 WeakPolarHBondContact O-CA 3.37Å; M1-N4 VanDerWaalsContact O-CB 3.28Å; M1-N4 WeakPolarHBondContact O-CB 3.43Å; M1-N4 PolarHBondContact O-N 3.14Å; M1-F5 HydrophobicContact CB-CB 3.53Å; M1-F5 HydrophobicContact CE-CB 3.86Å; M1-F5 HydrophobicContact CE-CD1 3.73Å; M1-F5 HydrophobicContact CE-CD2 4.11Å; M1-F5 HydrophobicContact CE-CE1 4.24Å; M1-F5 HydrophobicContact CE-CG 3.62Å; M1-F5 HydrophobicContact CG-CB 4.3Å; M1-F5 HydrophobicContact SD-CB 3.86Å; M1-F5 HydrophobicContact SD-CG 4.22Å; M1-F98 HydrophobicContact CE-CE2 4.46Å; M1-F98 HydrophobicContact SD-CD2 4.23Å; M1-F98 HydrophobicContact SD-CE2 3.58Å; M1-F98 VanDerWaalsContact SD-CE2 3.58Å
2K89.7Confident94.4Very high195 Ų19594.3 Ų94.385%0.84845%0.45SS*.G310 helixtrans43.7-133.8178.7-60.6-173.1178.6-176.90110.7N4K2-N4 PolarHBondContact O-N 3.4Å
3D92Very high94.7Very high128 Ų12896.1 Ų96.168%0.68446%0.458SS*.G310 helixtrans-77.21.1-178.9-47.8-51.9000114.2M1 F5 K97M1-D3 PolarHBondContact O-N 2.89Å; D3-F5 VanDerWaalsContact C-N 3.32Å; D3-K97 VanDerWaalsContact O-CE 3.24Å; D3-K97 WeakPolarHBondContact O-CE 3.47Å; D3-K97 PolarHBondContact O-NZ 3.41Å
4N93.8Very high95Very high75 Ų7592.6 Ų92.640%0.40144%0.44SS..G310 helixtrans-85.3-4.7178.2-63.8-26.1000112.8M1 K2 F98 K99M1-N4 WeakPolarHBondContact O-CA 3.37Å; M1-N4 VanDerWaalsContact O-CB 3.28Å; M1-N4 WeakPolarHBondContact O-CB 3.43Å; M1-N4 PolarHBondContact O-N 3.14Å; K2-N4 PolarHBondContact O-N 3.4Å; N4-F98 CarbonylContact O-C 3.5Å; N4-F98 WeakPolarHBondContact O-CA 3.23Å; N4-K99 HydrophobicContact CB-CB 3.99Å; N4-K99 PolarHBondContact O-N 2.89Å
5F96.5Very high95.1Very high77 Ų7794.2 Ų94.234%0.33846%0.461SS..EExtended strand (participates in β ladder)trans-136.3130.9175.8176.5-115000111.3M1 D3 I7 K97 F98 I111M1-F5 HydrophobicContact CB-CB 3.53Å; M1-F5 HydrophobicContact CE-CB 3.86Å; M1-F5 HydrophobicContact CE-CD1 3.73Å; M1-F5 HydrophobicContact CE-CD2 4.11Å; M1-F5 HydrophobicContact CE-CE1 4.24Å; M1-F5 HydrophobicContact CE-CG 3.62Å; M1-F5 HydrophobicContact CG-CB 4.3Å; M1-F5 HydrophobicContact SD-CB 3.86Å; M1-F5 HydrophobicContact SD-CG 4.22Å; D3-F5 VanDerWaalsContact C-N 3.32Å; F5-I7 HydrophobicContact CE2-CD1 4.01Å; F5-I7 HydrophobicContact CE2-CG1 3.9Å; F5-I7 HydrophobicContact CZ-CD1 3.59Å; F5-I7 HydrophobicContact CZ-CG1 3.73Å; F5-K97 CarbonylContact C-O 3.57Å; F5-K97 VanDerWaalsContact CA-O 3.26Å; F5-K97 WeakPolarHBondContact CA-O 3.2Å; F5-F98 AromaticContact CD2-CD2 3.85Å; F5-F98 HydrophobicContact CD2-CD2 3.85Å; F5-I111 HydrophobicContact CE2-CD1 3.86Å
6L97.1Very high95.1Very high75 Ų7589.9 Ų89.939%0.39344%0.441SS..EExtended strand (participates in β ladder)trans-147.4134.8172.3178.867.8000109.2K8 V96 K97L6-K8 HydrophobicContact CD1-CB 4.28Å; L6-K8 HydrophobicContact CD2-CB 4.25Å; L6-K8 HydrophobicContact CG-CB 4.17Å; L6-V96 CarbonylContact O-C 3.53Å; L6-V96 WeakPolarHBondContact O-CA 3.5Å; L6-K97 HydrophobicContact CB-CB 3.91Å; L6-K97 PolarHBondContact N-O 3.47Å; L6-K97 PolarHBondContact O-N 3.15Å
7I97.6Very high95.1Very high62 Ų6287.8 Ų87.832%0.31843%0.431SS..EExtended strand (participates in β ladder)trans-121.9117.2157.4-58.1175.6000105.3F5 I9 T95 I111F5-I7 HydrophobicContact CE2-CD1 4.01Å; F5-I7 HydrophobicContact CE2-CG1 3.9Å; F5-I7 HydrophobicContact CZ-CD1 3.59Å; F5-I7 HydrophobicContact CZ-CG1 3.73Å; I7-I9 HydrophobicContact CG2-CD1 4.49Å; I7-I9 HydrophobicContact CG2-CG1 4.34Å; I7-T95 WeakPolarHBondContact CA-O 3.4Å; I7-I111 HydrophobicContact CD1-CD1 4.24Å; I7-I111 HydrophobicContact CD1-CG1 4.49Å; I7-I111 HydrophobicContact CD1-CG2 3.57Å; I7-I111 HydrophobicContact CG1-CG2 3.99Å
8K98.1Very high95.1Very high82 Ų8283.3 Ų83.336%0.35741%0.41SS..EExtended strand (participates in β ladder)trans-121.6125.3177.3-177.8179.365.4146.90108.5L6 E10 V94 T95L6-K8 HydrophobicContact CD1-CB 4.28Å; L6-K8 HydrophobicContact CD2-CB 4.25Å; L6-K8 HydrophobicContact CG-CB 4.17Å; K8-E10 HydrophobicContact CD-CG 4.22Å; K8-E10 VanDerWaalsContact CE-CD 3.49Å; K8-E10 WeakPolarHBondContact CE-OE2 3.4Å; K8-E10 HydrophobicContact CG-CG 4.17Å; K8-E10 IonicContact NZ-OE1 2.79Å; K8-E10 PolarHBondContact NZ-OE1 3.41Å; K8-E10 IonicContact NZ-OE2 3.79Å; K8-E10 PolarHBondContact NZ-OE2 2.93Å; K8-V94 WeakPolarHBondContact O-CA 3.37Å; K8-T95 PolarHBondContact N-O 3.25Å; K8-T95 PolarHBondContact O-N 2.86Å
9I98.6Very high95.1Very high71 Ų7189.8 Ų89.836%0.36443%0.43SS..EExtended strand (participates in β ladder)trans-118.4106.2178-56.8164.5000107.7I7 K92 L93 V94 F119I7-I9 HydrophobicContact CG2-CD1 4.49Å; I7-I9 HydrophobicContact CG2-CG1 4.34Å; I9-K92 HydrophobicContact CG2-CB 4.42Å; I9-L93 WeakPolarHBondContact CA-O 3.12Å; I9-V94 HydrophobicContact CG1-CG1 4.37Å; I9-V94 HydrophobicContact CG1-CG2 4.38Å; I9-F119 HydrophobicContact CD1-CE1 4.46Å; I9-F119 HydrophobicContact CD1-CZ 4.03Å; I9-F119 HydrophobicContact CG1-CZ 4.5Å; I9-F119 HydrophobicContact CG2-CZ 4.09Å
10E98.4Very high95.1Very high74 Ų7489.8 Ų89.835%0.34643%0.429SS..EExtended strand (participates in β ladder)trans-100125.7174.4-72.6158.513900107.9K8 H24 L93K8-E10 HydrophobicContact CD-CG 4.22Å; K8-E10 VanDerWaalsContact CE-CD 3.49Å; K8-E10 WeakPolarHBondContact CE-OE2 3.4Å; K8-E10 HydrophobicContact CG-CG 4.17Å; K8-E10 IonicContact NZ-OE1 2.79Å; K8-E10 PolarHBondContact NZ-OE1 3.41Å; K8-E10 IonicContact NZ-OE2 3.79Å; K8-E10 PolarHBondContact NZ-OE2 2.93Å; E10-H24 PolarHBondContact O-CE1 3.05Å; E10-L93 HydrophobicContact CB-CB 4.44Å; E10-L93 PolarHBondContact N-O 3.01Å; E10-L93 PolarHBondContact O-N 3.46Å
11T98.7Very high95.2Very high46 Ų4693.4 Ų93.428%0.28245%0.445SS..EExtended strand (participates in β ladder)trans-123.7127.1-175.7-55.90000111.8H13 A90 Y91 K92T11-H13 WeakPolarHBondContact CG2-CE1 3.46Å; T11-A90 HydrophobicContact CG2-CB 4.28Å; T11-Y91 WeakPolarHBondContact CA-O 3.31Å; T11-K92 HydrophobicContact CG2-CG 3.88Å; T11-K92 PolarHBondContact OG1-NZ 2.9Å
12W98.6Very high96.3Very high122 Ų12289.4 Ų89.446%0.46243%0.427SS..EExtended strand (participates in β ladder)trans-101.5127.6161-84.4105.4000110.4K14 V23 H24 A90 Y91W12-K14 HydrophobicContact CB-CG 4.41Å; W12-K14 HydrophobicContact CE3-CD 4.25Å; W12-V23 HydrophobicContact CB-CG1 4.12Å; W12-V23 HydrophobicContact CB-CG2 4.26Å; W12-V23 HydrophobicContact CG-CG1 4.39Å; W12-V23 HydrophobicContact CG-CG2 4.23Å; W12-H24 AromaticContact CD1-CE1 3.51Å; W12-H24 AromaticContact CD1-ND1 3.46Å; W12-H24 AromaticContact NE1-ND1 3.98Å; W12-A90 CarbonylContact O-C 3.59Å; W12-A90 WeakPolarHBondContact O-CA 3.4Å; W12-Y91 PolarHBondContact N-O 3.47Å; W12-Y91 VanDerWaalsContact N-O 3.13Å; W12-Y91 PolarHBondContact O-N 3.37Å
13H98.4Very high96.8Very high118 Ų11881.5 Ų81.555%0.54639%0.394SS..EExtended strand (participates in β ladder)trans-99.5115.2168.8-60.796.1000107.7T11 M88T11-H13 WeakPolarHBondContact CG2-CE1 3.46Å; H13-M88 HydrophobicContact CB-CE 3.57Å
14K98.1Very high97.1Very high47 Ų4777.6 Ų77.620%0.20437%0.372CS..EExtended strand (participates in β ladder)trans-121.4144.7-177.5-59.1-64.4-167.8-178.40111.2W12 D16 V23 M88 C89 Y91W12-K14 HydrophobicContact CB-CG 4.41Å; W12-K14 HydrophobicContact CE3-CD 4.25Å; K14-D16 PolarHBondContact O-N 2.64Å; K14-V23 HydrophobicContact CD-CG2 4.46Å; K14-V23 VanDerWaalsContact CE-CG2 3.4Å; K14-V23 HydrophobicContact CG-CG2 4.24Å; K14-M88 CarbonylContact O-C 3.22Å; K14-M88 VanDerWaalsContact O-CA 3.26Å; K14-M88 WeakPolarHBondContact O-CA 3.36Å; K14-M88 WeakPolarHBondContact O-CB 3.35Å; K14-C89 PolarHBondContact N-O 3.45Å; K14-C89 PolarHBondContact O-N 3.11Å; K14-Y91 HydrophobicContact CB-CD2 4.43Å; K14-Y91 HydrophobicContact CB-CE2 3.97Å; K14-Y91 HydrophobicContact CG-CD2 4.13Å; K14-Y91 HydrophobicContact CG-CE2 3.99Å
15P96.4Very high97.2Very high117 Ų11777.1 Ų77.176%0.7639%0.385SS*.SBendtrans-8060.9176.935.4-36.4000110.9
16D95.1Very high97.3Very high26 Ų2675.6 Ų75.614%0.13938%0.38CS..SBendtrans-139.9-171.5178.173.218.9000111.7K14 G18 Q20 M88 C89 Y91K14-D16 PolarHBondContact O-N 2.64Å; D16-G18 PolarHBondContact OD1-N 2.91Å; D16-Q20 WeakPolarHBondContact OD2-CG 3.15Å; D16-Q20 PolarHBondContact OD2-NE2 3.12Å; D16-M88 CarbonylContact O-C 3.48Å; D16-M88 VanDerWaalsContact O-C 3.22Å; D16-M88 WeakPolarHBondContact O-CA 3.46Å; D16-C89 PolarHBondContact O-N 3Å; D16-C89 VanDerWaalsContact OD1-CB 3.25Å; D16-C89 WeakPolarHBondContact OD1-CB 3.26Å; D16-Y91 WeakPolarHBondContact OD1-CE2 3.37Å; D16-Y91 PolarHBondContact OD1-OH 2.88Å; D16-Y91 PolarHBondContact OD2-OH 2.79Å
17M95.3Very high97.4Very high54 Ų5476 Ų7627%0.26638%0.383SS..SBendtrans-106.627-179.7-66.4-65.3-67.600113.3K76 L79 P80 H87M17-K76 HydrophobicContact CE-CB 4.44Å; M17-K76 VanDerWaalsContact CE-O 3.31Å; M17-K76 WeakPolarHBondContact CE-O 3.35Å; M17-L79 HydrophobicContact CE-CB 4.37Å; M17-L79 HydrophobicContact CE-CD2 4.12Å; M17-L79 HydrophobicContact SD-CD2 4.11Å; M17-P80 HydrophobicContact CE-CG 4.15Å; M17-P80 HydrophobicContact CG-CG 4.22Å; M17-P80 HydrophobicContact SD-CG 4.4Å; M17-H87 HydrophobicContact SD-CB 3.93Å; M17-H87 PolarHBondContact SD-CD2 3.06Å
18G95.7Very high97.4Very high6 Ų676.4 Ų76.46%0.06240%0.395CS..SBendtrans80.227176.600000114.7D16 C89 Y91D16-G18 PolarHBondContact OD1-N 2.91Å; G18-C89 WeakPolarHBondContact CA-SG 3.43Å; G18-Y91 WeakPolarHBondContact CA-OH 3.47Å
19R93.9Very high97.4Very high207 Ų20779.4 Ų79.478%0.78141%0.41SS*.  trans-98.2-8.2-174-61.8-177.1-176.9169.80.6114.5Y91R19-Y91 PolarHBondContact N-OH 3.5Å
20Q96.6Very high97.3Very high90 Ų9079 Ų7942%0.42141%0.411SS..  trans-79.7122179.3-69.3-179.564.300110.1D16 V23 Y91D16-Q20 WeakPolarHBondContact OD2-CG 3.15Å; D16-Q20 PolarHBondContact OD2-NE2 3.12Å; Q20-V23 HydrophobicContact CB-CB 4.5Å; Q20-Y91 HydrophobicContact CB-CE1 4.3Å; Q20-Y91 PolarHBondContact N-OH 2.84Å; Q20-Y91 VanDerWaalsContact O-CE1 3.26Å; Q20-Y91 WeakPolarHBondContact O-CE1 3.36Å
21E97.3Very high97.3Very high165 Ų16578.7 Ų78.777%0.77141%0.407SS*.SBendtrans-81.7145.4170.1-62.4-166.8161.300110.7V23 W31E21-V23 VanDerWaalsContact C-N 3.28Å; E21-V23 PolarHBondContact O-N 3.35Å; E21-V23 VanDerWaalsContact O-N 3.13Å; E21-W31 HydrophobicContact CB-CZ2 4.33Å
22N97.4Very high97.2Very high41 Ų4184.9 Ų84.922%0.21943%0.43CS..SBendtrans46.944.1174.1-16516.6000115H24 G25 L26 W31N22-H24 PolarHBondContact O-N 3.26Å; N22-G25 PolarHBondContact O-N 3.49Å; N22-G25 PolarHBondContact OD1-N 3.13Å; N22-L26 PolarHBondContact ND2-O 3.13Å; N22-L26 WeakPolarHBondContact OD1-CB 3.48Å; N22-L26 PolarHBondContact OD1-N 3.02Å; N22-W31 HydrophobicContact CB-CD2 3.71Å; N22-W31 HydrophobicContact CB-CE3 3.97Å; N22-W31 HydrophobicContact CB-CG 4.15Å; N22-W31 HydrophobicContact CB-CH2 4.35Å; N22-W31 HydrophobicContact CB-CZ2 4.09Å; N22-W31 HydrophobicContact CB-CZ3 4.29Å
23V98.3Very high97.1Very high28 Ų2887.1 Ų87.117%0.1744%0.443CS..THydrogen-bonded Turntrans-59.1-18.7-179.172.10000113.9W12 K14 Q20 E21 G25 Y91W12-V23 HydrophobicContact CB-CG1 4.12Å; W12-V23 HydrophobicContact CB-CG2 4.26Å; W12-V23 HydrophobicContact CG-CG1 4.39Å; W12-V23 HydrophobicContact CG-CG2 4.23Å; K14-V23 HydrophobicContact CD-CG2 4.46Å; K14-V23 VanDerWaalsContact CE-CG2 3.4Å; K14-V23 HydrophobicContact CG-CG2 4.24Å; Q20-V23 HydrophobicContact CB-CB 4.5Å; E21-V23 VanDerWaalsContact C-N 3.28Å; E21-V23 PolarHBondContact O-N 3.35Å; E21-V23 VanDerWaalsContact O-N 3.13Å; V23-G25 VanDerWaalsContact C-N 3.34Å; V23-Y91 HydrophobicContact CG1-CD1 3.93Å; V23-Y91 HydrophobicContact CG1-CD2 4.27Å; V23-Y91 HydrophobicContact CG1-CG 3.68Å
24H98.3Very high97.1Very high47 Ų4783.4 Ų83.422%0.21843%0.429CS..THydrogen-bonded Turntrans-83.9-6.9177-68.3-83.4000113.4E10 W12 N22 L26 Y91 L93E10-H24 PolarHBondContact O-CE1 3.05Å; W12-H24 AromaticContact CD1-CE1 3.51Å; W12-H24 AromaticContact CD1-ND1 3.46Å; W12-H24 AromaticContact NE1-ND1 3.98Å; N22-H24 PolarHBondContact O-N 3.26Å; H24-L26 HydrophobicContact CB-CG 4.37Å; H24-L26 PolarHBondContact O-N 2.68Å; H24-Y91 PolarHBondContact NE2-O 3.46Å; H24-L93 HydrophobicContact CB-CD2 4.06Å
25G97.9Very high97.1Very high65 Ų6588.1 Ų88.167%0.6746%0.456SS*.  trans67.134.5176.600000113.7N22 V23N22-G25 PolarHBondContact O-N 3.49Å; N22-G25 PolarHBondContact OD1-N 3.13Å; V23-G25 VanDerWaalsContact C-N 3.34Å
26L98.1Very high97.1Very high44 Ų4486.6 Ų86.623%0.2344%0.444CS..  trans-65.9151.4174.8-59.6177.9000110.6N22 H24 T30 W31 V34 L93N22-L26 PolarHBondContact ND2-O 3.13Å; N22-L26 WeakPolarHBondContact OD1-CB 3.48Å; N22-L26 PolarHBondContact OD1-N 3.02Å; H24-L26 HydrophobicContact CB-CG 4.37Å; H24-L26 PolarHBondContact O-N 2.68Å; L26-T30 HydrophobicContact CD1-CG2 4.14Å; L26-W31 HydrophobicContact CB-CB 4.42Å; L26-W31 HydrophobicContact CD1-CE3 4.26Å; L26-V34 HydrophobicContact CD1-CG2 3.98Å; L26-L93 HydrophobicContact CD1-CD1 4.23Å; L26-L93 HydrophobicContact CD1-CD2 3.85Å; L26-L93 HydrophobicContact CD2-CD2 4.14Å; L26-L93 HydrophobicContact CG-CD2 4.31Å
27D98.2Very high97.3Very high85 Ų8589.4 Ų89.446%0.45546%0.462SS..  trans-63.5158.8170.870.787.4000111.2E29 T30 W31D27-E29 VanDerWaalsContact C-N 3.27Å; D27-E29 PolarHBondContact O-N 3.06Å; D27-E29 WeakPolarHBondContact OD1-CA 3.25Å; D27-E29 WeakPolarHBondContact OD1-CB 3.49Å; D27-E29 PolarHBondContact OD1-N 3.44Å; D27-T30 PolarHBondContact O-N 3.45Å; D27-T30 PolarHBondContact OD1-N 2.83Å; D27-T30 PolarHBondContact OD1-OG1 3.25Å; D27-T30 VanDerWaalsContact OD2-CB 3.23Å; D27-T30 WeakPolarHBondContact OD2-CB 3.38Å; D27-T30 PolarHBondContact OD2-OG1 3.49Å; D27-W31 WeakPolarHBondContact O-CB 3.24Å; D27-W31 PolarHBondContact O-N 3.25Å
28A98Very high97.4Very high70 Ų7094.4 Ų94.458%0.57948%0.479SS*.Hα-helixtrans-63.9-28.2-173.400000114K32A28-K32 WeakPolarHBondContact O-CD 3.38Å; A28-K32 WeakPolarHBondContact O-CG 3.5Å; A28-K32 PolarHBondContact O-N 2.94Å
29E97.6Very high97.5Very high144 Ų14497 Ų9767%0.67349%0.491SS*.Hα-helixtrans-78-38.9-179.9-62.9-169.4157.500111.6D27D27-E29 VanDerWaalsContact C-N 3.27Å; D27-E29 PolarHBondContact O-N 3.06Å; D27-E29 WeakPolarHBondContact OD1-CA 3.25Å; D27-E29 WeakPolarHBondContact OD1-CB 3.49Å; D27-E29 PolarHBondContact OD1-N 3.44Å
30T97Very high97.7Very high62 Ų6287.9 Ų87.938%0.3846%0.458SS..Hα-helixtrans-67.8-47.6174-58.50000110.6L26 D27 K32 K33L26-T30 HydrophobicContact CD1-CG2 4.14Å; D27-T30 PolarHBondContact O-N 3.45Å; D27-T30 PolarHBondContact OD1-N 2.83Å; D27-T30 PolarHBondContact OD1-OG1 3.25Å; D27-T30 VanDerWaalsContact OD2-CB 3.23Å; D27-T30 WeakPolarHBondContact OD2-CB 3.38Å; D27-T30 PolarHBondContact OD2-OG1 3.49Å; T30-K32 VanDerWaalsContact C-N 3.3Å; T30-K32 PolarHBondContact O-N 2.67Å; T30-K33 WeakPolarHBondContact O-CB 3.45Å; T30-K33 PolarHBondContact O-N 2.8Å
31W98Very high97.8Very high68 Ų6884.7 Ų84.726%0.25844%0.444SS..Hα-helixtrans-58.9-38.1-178.1179.3-116.1000113.1E21 N22 L26 D27 K33 V34 V36E21-W31 HydrophobicContact CB-CZ2 4.33Å; N22-W31 HydrophobicContact CB-CD2 3.71Å; N22-W31 HydrophobicContact CB-CE3 3.97Å; N22-W31 HydrophobicContact CB-CG 4.15Å; N22-W31 HydrophobicContact CB-CH2 4.35Å; N22-W31 HydrophobicContact CB-CZ2 4.09Å; N22-W31 HydrophobicContact CB-CZ3 4.29Å; L26-W31 HydrophobicContact CB-CB 4.42Å; L26-W31 HydrophobicContact CD1-CE3 4.26Å; D27-W31 WeakPolarHBondContact O-CB 3.24Å; D27-W31 PolarHBondContact O-N 3.25Å; W31-K33 PolarHBondContact O-N 3.44Å; W31-V34 HydrophobicContact CE3-CB 3.94Å; W31-V34 HydrophobicContact CE3-CG1 4.2Å; W31-V34 HydrophobicContact CE3-CG2 4.05Å; W31-V34 HydrophobicContact CZ3-CB 4.1Å; W31-V34 HydrophobicContact CZ3-CG1 3.84Å; W31-V34 HydrophobicContact CZ3-CG2 4.48Å; W31-V34 WeakPolarHBondContact O-CB 3.49Å; W31-V34 PolarHBondContact O-N 3.16Å; W31-V36 HydrophobicContact CH2-CG2 3.88Å; W31-V36 HydrophobicContact CZ2-CG2 4.18Å
32K97.6Very high97.9Very high177 Ų17777.4 Ų77.477%0.7741%0.412SS*.THydrogen-bonded Turntrans-58.5-20.6175.8-79.4171.7-174.9178.40114.3A28 T30A28-K32 WeakPolarHBondContact O-CD 3.38Å; A28-K32 WeakPolarHBondContact O-CG 3.5Å; A28-K32 PolarHBondContact O-N 2.94Å; T30-K32 VanDerWaalsContact C-N 3.3Å; T30-K32 PolarHBondContact O-N 2.67Å
33K96.4Very high97.9Very high168 Ų16878 Ų7873%0.7342%0.415SS*.THydrogen-bonded Turntrans-97.6-1.2179.6-58.6171.6-172.2166.90112.5T30 W31T30-K33 WeakPolarHBondContact O-CB 3.45Å; T30-K33 PolarHBondContact O-N 2.8Å; W31-K33 PolarHBondContact O-N 3.44Å
34V97.8Very high97.9Very high41 Ų4181.1 Ų81.125%0.24842%0.423CS..  trans-87.9120.1-179.7178.60000109.2L26 W31 L93L26-V34 HydrophobicContact CD1-CG2 3.98Å; W31-V34 HydrophobicContact CE3-CB 3.94Å; W31-V34 HydrophobicContact CE3-CG1 4.2Å; W31-V34 HydrophobicContact CE3-CG2 4.05Å; W31-V34 HydrophobicContact CZ3-CB 4.1Å; W31-V34 HydrophobicContact CZ3-CG1 3.84Å; W31-V34 HydrophobicContact CZ3-CG2 4.48Å; W31-V34 WeakPolarHBondContact O-CB 3.49Å; W31-V34 PolarHBondContact O-N 3.16Å; V34-L93 HydrophobicContact CG1-CD1 4.23Å; V34-L93 HydrophobicContact CG2-CD1 4.43Å
35D97.2Very high97.8Very high145 Ų14583.5 Ų83.578%0.77545%0.446SS*.  trans-81.2121.7169.7-67.9-38.8000110.3
36V97.9Very high97.8Very high85 Ų8582.9 Ų82.952%0.51543%0.425SS..  trans-87.1115.2175.4-178.70000109.5W31 Y38W31-V36 HydrophobicContact CH2-CG2 3.88Å; W31-V36 HydrophobicContact CZ2-CG2 4.18Å; V36-Y38 HydrophobicContact CG1-CD2 4.37Å; V36-Y38 HydrophobicContact CG1-CE2 3.78Å
37V97.9Very high97.8Very high85 Ų8581 Ų8152%0.51542%0.416SS..  trans-114.6121.9178.9-177.70000109.8K116V37-K116 HydrophobicContact CG1-CD 4.04Å
38Y98.1Very high97.6Very high160 Ų16081.3 Ų81.363%0.62741%0.414SS*.  trans-89.2129.2173.5-67.4-88.3000110.3V36V36-Y38 HydrophobicContact CG1-CD2 4.37Å; V36-Y38 HydrophobicContact CG1-CE2 3.78Å
39I98.5Very high97.5Very high59 Ų5982.8 Ų82.830%0.30342%0.418SS..  trans-100.3123170.4-66.2176000108.1K116 F119 T120I39-K116 HydrophobicContact CD1-CG 4.33Å; I39-K116 HydrophobicContact CG1-CG 4.49Å; I39-F119 HydrophobicContact CD1-CB 3.49Å; I39-F119 VanDerWaalsContact CD1-CB 3.49Å; I39-F119 HydrophobicContact CD1-CD2 4.35Å; I39-F119 HydrophobicContact CD1-CG 4.46Å; I39-T120 HydrophobicContact CG2-CG2 4.42Å
40D98.3Very high97.3Very high16 Ų1681 Ų819%0.08641%0.408CS..  trans-109.5109.8173.5-170.5-20.5000109.7A42 D43 W75 K76D40-A42 PolarHBondContact O-N 2.95Å; D40-A42 PolarHBondContact OD1-N 3.45Å; D40-D43 HydrophobicContact CB-CB 3.75Å; D40-D43 PolarHBondContact O-N 2.82Å; D40-W75 PolarHBondContact OD1-NE1 2.88Å; D40-K76 WeakPolarHBondContact OD2-CE 3.45Å; D40-K76 IonicContact OD2-NZ 2.79Å; D40-K76 PolarHBondContact OD2-NZ 3.37Å
41I98.5Very high97.3Very high24 Ų2479 Ų7912%0.12340%0.395CS..THydrogen-bonded Turntrans-66.5-17.4-176.761.9170000113.3P58 L71 W75 H123 R124 F127I41-P58 HydrophobicContact CB-CG 4.36Å; I41-P58 HydrophobicContact CD1-CG 4.44Å; I41-P58 WeakPolarHBondContact O-CG 3.3Å; I41-L71 HydrophobicContact CD1-CD1 3.72Å; I41-L71 HydrophobicContact CG1-CD1 3.88Å; I41-W75 HydrophobicContact CG1-CH2 4.38Å; I41-W75 HydrophobicContact CG1-CZ2 4.08Å; I41-H123 HydrophobicContact CG2-CB 3.62Å; I41-R124 HydrophobicContact CB-CG 3.91Å; I41-R124 HydrophobicContact CG2-CG 4.29Å; I41-R124 WeakPolarHBondContact O-CG 3.41Å; I41-R124 PolarHBondContact O-NH1 2.94Å; I41-F127 HydrophobicContact CD1-CB 4.08Å; I41-F127 HydrophobicContact CD1-CD2 4.36Å; I41-F127 HydrophobicContact CD1-CG 4.22Å
42A98.4Very high97.3Very high12 Ų1278.2 Ų78.210%0.09939%0.392CS..THydrogen-bonded Turntrans-92-12.3175.400000112.9D40 R44 C59 L71D40-A42 PolarHBondContact O-N 2.95Å; D40-A42 PolarHBondContact OD1-N 3.45Å; A42-R44 PolarHBondContact O-N 2.96Å; A42-C59 VanDerWaalsContact CA-SG 3.55Å; A42-C59 PolarHBondContact O-SG 3.49Å; A42-L71 HydrophobicContact CB-CB 3.79Å; A42-L71 HydrophobicContact CB-CD1 4.42Å
43D98.1Very high97.2Very high54 Ų5473.9 Ų73.929%0.28937%0.374SS..  trans-82104.3-177.8-176.1-3.7000111.1D40 S45 Q46D40-D43 HydrophobicContact CB-CB 3.75Å; D40-D43 PolarHBondContact O-N 2.82Å; D43-S45 VanDerWaalsContact CG-OG 3.22Å; D43-S45 PolarHBondContact O-N 3.06Å; D43-S45 VanDerWaalsContact O-N 3.17Å; D43-S45 WeakPolarHBondContact OD1-CB 3.34Å; D43-S45 PolarHBondContact OD1-N 3.47Å; D43-S45 PolarHBondContact OD1-OG 2.79Å; D43-S45 PolarHBondContact OD2-OG 3.3Å; D43-Q46 HydrophobicContact CB-CG 4.09Å; D43-Q46 PolarHBondContact O-N 3.32Å; D43-Q46 VanDerWaalsContact O-N 3.14Å; D43-Q46 WeakPolarHBondContact OD2-CG 3.2Å; D43-Q46 PolarHBondContact OD2-NE2 2.72Å
44R97Very high97.3Very high92 Ų9269.2 Ų69.235%0.34736%0.36SS..G310 helixtrans-59.7-26.4179.2-179.959.5-172.385.1-6112.8A42 Q46 V47 Y52A42-R44 PolarHBondContact O-N 2.96Å; R44-Q46 PolarHBondContact O-N 3.33Å; R44-V47 PolarHBondContact NH1-O 3.44Å; R44-V47 PolarHBondContact O-N 3.15Å; R44-Y52 VanDerWaalsContact CD-CD2 3.5Å; R44-Y52 VanDerWaalsContact CD-CE2 3.47Å; R44-Y52 VanDerWaalsContact NH2-CG 3.31Å
45S97.3Very high97.3Very high98 Ų9873.2 Ų73.269%0.68538%0.376SS*.G310 helixtrans-71.5-18.5-179.375.10000113.2D43 V47D43-S45 VanDerWaalsContact CG-OG 3.22Å; D43-S45 PolarHBondContact O-N 3.06Å; D43-S45 VanDerWaalsContact O-N 3.17Å; D43-S45 WeakPolarHBondContact OD1-CB 3.34Å; D43-S45 PolarHBondContact OD1-N 3.47Å; D43-S45 PolarHBondContact OD1-OG 2.79Å; D43-S45 PolarHBondContact OD2-OG 3.3Å; S45-V47 VanDerWaalsContact C-N 3.28Å; S45-V47 PolarHBondContact O-N 2.87Å
46Q97.8Very high97.3Very high51 Ų5167.2 Ų67.224%0.23834%0.343CS..G310 helixtrans-85.2-0.6177.6-62.5-177.230.200113.4D43 R44 T120D43-Q46 HydrophobicContact CB-CG 4.09Å; D43-Q46 PolarHBondContact O-N 3.32Å; D43-Q46 VanDerWaalsContact O-N 3.14Å; D43-Q46 WeakPolarHBondContact OD2-CG 3.2Å; D43-Q46 PolarHBondContact OD2-NE2 2.72Å; R44-Q46 PolarHBondContact O-N 3.33Å; Q46-T120 HydrophobicContact CB-CG2 4.34Å
47V97.5Very high97.4Very high6 Ų663.4 Ų63.44%0.03632%0.32CS..SBendtrans-112.3125.1-177.6-174.80000109.5R44 S45 D51 Y52 T120R44-V47 PolarHBondContact NH1-O 3.44Å; R44-V47 PolarHBondContact O-N 3.15Å; S45-V47 VanDerWaalsContact C-N 3.28Å; S45-V47 PolarHBondContact O-N 2.87Å; V47-D51 HydrophobicContact CG1-CB 4.26Å; V47-Y52 HydrophobicContact CG1-CD2 4.47Å; V47-T120 HydrophobicContact CG2-CG2 3.97Å
48E95.1Very high97.4Very high90 Ų9059.4 Ų59.442%0.42130%0.296SS..  trans-63.1140.8176.7-68.8-66.7161.200110.9K50 D51 Y52 L167E48-K50 HydrophobicContact CB-CG 4.41Å; E48-K50 PolarHBondContact O-N 3.12Å; E48-K50 VanDerWaalsContact O-N 3.09Å; E48-D51 HydrophobicContact CB-CB 4.44Å; E48-D51 PolarHBondContact O-N 2.82Å; E48-Y52 PolarHBondContact O-N 3.37Å; E48-L167 HydrophobicContact CG-CD1 3.79Å
49P95.4Very high97.4Very high102 Ų10254 Ų5466%0.66228%0.282SS*.THydrogen-bonded Turntrans-52.1-37.4-178.9-28.935.5000113.9D51 Y52P49-D51 VanDerWaalsContact C-N 3.33Å; P49-D51 PolarHBondContact O-N 3.1Å; P49-Y52 PolarHBondContact O-N 3.09Å
50K93.9Very high97.4Very high107 Ų10757.5 Ų57.547%0.46529%0.294SS..THydrogen-bonded Turntrans-74-19.3-179.572.7179.7-158.6174.20114.7E48 V165 L167E48-K50 HydrophobicContact CB-CG 4.41Å; E48-K50 PolarHBondContact O-N 3.12Å; E48-K50 VanDerWaalsContact O-N 3.09Å; K50-V165 PolarHBondContact NZ-O 2.86Å; K50-L167 HydrophobicContact CD-CD2 3.63Å; K50-L167 HydrophobicContact CD-CG 4.4Å; K50-L167 VanDerWaalsContact CE-CG 3.43Å
51D95.9Very high97.4Very high18 Ų1858.6 Ų58.610%0.09630%0.298CS..THydrogen-bonded Turntrans-94.6-15.4178.1-66.5-20000112.1V47 E48 P49 K53 R117 N121V47-D51 HydrophobicContact CG1-CB 4.26Å; E48-D51 HydrophobicContact CB-CB 4.44Å; E48-D51 PolarHBondContact O-N 2.82Å; P49-D51 VanDerWaalsContact C-N 3.33Å; P49-D51 PolarHBondContact O-N 3.1Å; D51-K53 PolarHBondContact O-N 3.38Å; D51-R117 VanDerWaalsContact CG-NH2 3.33Å; D51-R117 IonicContact OD1-CZ 3.5Å; D51-R117 IonicContact OD1-NE 3.24Å; D51-R117 IonicContact OD1-NH2 2.77Å; D51-R117 PolarHBondContact OD1-NH2 3.04Å; D51-R117 IonicContact OD2-CZ 2.79Å; D51-R117 IonicContact OD2-NE 3.52Å; D51-R117 PolarHBondContact OD2-NE 2.88Å; D51-R117 IonicContact OD2-NH2 2.82Å; D51-R117 PolarHBondContact OD2-NH2 2.83Å; D51-N121 PolarHBondContact OD2-ND2 2.89Å
52Y97.7Very high97.4Very high52 Ų5263.9 Ų63.920%0.20432%0.321CS..  trans-68.8122.6-175-179.7-102.5000111.5R44 V47 E48 P49 P54 D57 K60R44-Y52 VanDerWaalsContact CD-CD2 3.5Å; R44-Y52 VanDerWaalsContact CD-CE2 3.47Å; R44-Y52 VanDerWaalsContact NH2-CG 3.31Å; V47-Y52 HydrophobicContact CG1-CD2 4.47Å; E48-Y52 PolarHBondContact O-N 3.37Å; P49-Y52 PolarHBondContact O-N 3.09Å; Y52-P54 HydrophobicContact CE1-CG 4.02Å; Y52-D57 HydrophobicContact CE2-CB 4.05Å; Y52-D57 VanDerWaalsContact CE2-OD2 3.29Å; Y52-D57 WeakPolarHBondContact CE2-OD2 3.45Å; Y52-D57 PolarHBondContact OH-OD2 3.1Å; Y52-K60 WeakPolarHBondContact OH-CE 3.46Å; Y52-K60 PolarHBondContact OH-NZ 3.09Å
53K97.3Very high97.4Very high87 Ų8763.4 Ų63.438%0.37832%0.317SS..  trans-125.2126170-59.2-169.9-147.8151.60109.8D51 E55 E56 D57D51-K53 PolarHBondContact O-N 3.38Å; K53-E55 HydrophobicContact CB-CG 4.49Å; K53-E55 WeakPolarHBondContact CD-OE1 3.17Å; K53-E55 PolarHBondContact O-N 2.98Å; K53-E56 HydrophobicContact CB-CB 4.19Å; K53-E56 HydrophobicContact CB-CG 4.2Å; K53-E56 HydrophobicContact CD-CG 4.49Å; K53-E56 IonicContact NZ-OE1 2.68Å; K53-E56 PolarHBondContact NZ-OE1 2.51Å; K53-E56 IonicContact NZ-OE2 2.86Å; K53-E56 CarbonylContact O-C 3.53Å; K53-E56 PolarHBondContact O-N 2.93Å; K53-D57 PolarHBondContact O-N 3.15Å
54P97.6Very high97.4Very high70 Ų7065.4 Ų65.446%0.45534%0.34SS..G310 helixtrans-55.5-34.5179.7-26.534.5000114.1Y52 E56 D57Y52-P54 HydrophobicContact CE1-CG 4.02Å; P54-E56 VanDerWaalsContact C-N 3.27Å; P54-E56 PolarHBondContact O-N 3.4Å; P54-D57 VanDerWaalsContact O-CB 3.3Å; P54-D57 WeakPolarHBondContact O-CB 3.48Å; P54-D57 PolarHBondContact O-N 2.87Å
55E97.8Very high97.4Very high124 Ų12466 Ų6658%0.57935%0.345SS*.G310 helixtrans-74-16.2178.768.2-80.8-168.800113.7K53K53-E55 HydrophobicContact CB-CG 4.49Å; K53-E55 WeakPolarHBondContact CD-OE1 3.17Å; K53-E55 PolarHBondContact O-N 2.98Å
56E98.3Very high97.3Very high19 Ų1963.6 Ų63.69%0.08933%0.327CS..G310 helixtrans-107.427.2174.4-58.4172.5-176.400110.3K53 P54 P58 R124 Q125 C128K53-E56 HydrophobicContact CB-CB 4.19Å; K53-E56 HydrophobicContact CB-CG 4.2Å; K53-E56 HydrophobicContact CD-CG 4.49Å; K53-E56 IonicContact NZ-OE1 2.68Å; K53-E56 PolarHBondContact NZ-OE1 2.51Å; K53-E56 IonicContact NZ-OE2 2.86Å; K53-E56 CarbonylContact O-C 3.53Å; K53-E56 PolarHBondContact O-N 2.93Å; P54-E56 VanDerWaalsContact C-N 3.27Å; P54-E56 PolarHBondContact O-N 3.4Å; E56-P58 WeakPolarHBondContact O-CD 3.33Å; E56-R124 PolarHBondContact O-NE 3.45Å; E56-R124 PolarHBondContact O-NH2 2.84Å; E56-Q125 HydrophobicContact CB-CG 4.1Å; E56-Q125 VanDerWaalsContact CD-CG 3.48Å; E56-Q125 VanDerWaalsContact CD-NE2 3.31Å; E56-Q125 HydrophobicContact CG-CG 3.82Å; E56-Q125 PolarHBondContact OE1-NE2 3.16Å; E56-Q125 WeakPolarHBondContact OE2-CG 3.3Å; E56-Q125 PolarHBondContact OE2-NE2 2.68Å; E56-C128 VanDerWaalsContact C-SG 3.51Å
57D98.6Very high97.3Very high6 Ų663.2 Ų63.23%0.03234%0.337CS..  trans-106.1105.5-179.7-163.58000113.4Y52 K53 P54 C59 K60 F61 R124 C128Y52-D57 HydrophobicContact CE2-CB 4.05Å; Y52-D57 VanDerWaalsContact CE2-OD2 3.29Å; Y52-D57 WeakPolarHBondContact CE2-OD2 3.45Å; Y52-D57 PolarHBondContact OH-OD2 3.1Å; K53-D57 PolarHBondContact O-N 3.15Å; P54-D57 VanDerWaalsContact O-CB 3.3Å; P54-D57 WeakPolarHBondContact O-CB 3.48Å; P54-D57 PolarHBondContact O-N 2.87Å; D57-C59 PolarHBondContact O-N 3.3Å; D57-C59 VanDerWaalsContact O-N 3.07Å; D57-C59 PolarHBondContact OD1-N 3.39Å; D57-K60 HydrophobicContact CB-CB 4.27Å; D57-K60 HydrophobicContact CB-CD 4.27Å; D57-K60 HydrophobicContact CB-CG 4.3Å; D57-K60 PolarHBondContact O-N 3.36Å; D57-F61 PolarHBondContact O-N 2.82Å; D57-R124 VanDerWaalsContact CA-NH2 3.29Å; D57-R124 VanDerWaalsContact CG-NH2 3.33Å; D57-R124 IonicContact OD1-CZ 3.98Å; D57-R124 IonicContact OD1-NH1 3.52Å; D57-R124 PolarHBondContact OD1-NH1 3.37Å; D57-R124 IonicContact OD1-NH2 2.62Å; D57-R124 PolarHBondContact OD1-NH2 2.9Å; D57-C128 VanDerWaalsContact C-SG 3.5Å
58P98.6Very high97.2Very high0 Ų066 Ų660%035%0.346CS..THydrogen-bonded Turntrans-58.6-22.7178.8-28.938.6000114.4I41 E56 K60 P70 L71 R124 F127I41-P58 HydrophobicContact CB-CG 4.36Å; I41-P58 HydrophobicContact CD1-CG 4.44Å; I41-P58 WeakPolarHBondContact O-CG 3.3Å; E56-P58 WeakPolarHBondContact O-CD 3.33Å; P58-K60 PolarHBondContact O-N 3.18Å; P58-P70 WeakPolarHBondContact O-CA 3.15Å; P58-L71 HydrophobicContact CB-CB 4.41Å; P58-L71 HydrophobicContact CB-CD1 3.72Å; P58-L71 HydrophobicContact CB-CG 4.08Å; P58-L71 PolarHBondContact O-N 3.35Å; P58-R124 HydrophobicContact CG-CB 4.15Å; P58-R124 HydrophobicContact CG-CG 4.06Å; P58-F127 HydrophobicContact CB-CD1 3.59Å; P58-F127 HydrophobicContact CB-CE1 3.93Å; P58-F127 HydrophobicContact CB-CG 4.39Å; P58-F127 HydrophobicContact CG-CB 4.42Å; P58-F127 HydrophobicContact CG-CD1 3.98Å
59C98.4Very high97.2Very high48 Ų4862.6 Ų62.632%0.32434%0.336SS..THydrogen-bonded Turntrans-74.1-13.7175.1-60.70000113.3A42 D57 P70 L71A42-C59 VanDerWaalsContact CA-SG 3.55Å; A42-C59 PolarHBondContact O-SG 3.49Å; D57-C59 PolarHBondContact O-N 3.3Å; D57-C59 VanDerWaalsContact O-N 3.07Å; D57-C59 PolarHBondContact OD1-N 3.39Å; C59-P70 VanDerWaalsContact O-CB 3.23Å; C59-P70 WeakPolarHBondContact O-CB 3.34Å; C59-L71 PolarHBondContact SG-O 3.08Å
60K98.3Very high97.3Very high131 Ų13161.2 Ų61.257%0.5733%0.327SS*.THydrogen-bonded Turntrans-117.4-21.1179.8-63-178.8176.6174.90112.5Y52 D57 P58Y52-K60 WeakPolarHBondContact OH-CE 3.46Å; Y52-K60 PolarHBondContact OH-NZ 3.09Å; D57-K60 HydrophobicContact CB-CB 4.27Å; D57-K60 HydrophobicContact CB-CD 4.27Å; D57-K60 HydrophobicContact CB-CG 4.3Å; D57-K60 PolarHBondContact O-N 3.36Å; P58-K60 PolarHBondContact O-N 3.18Å
61F98.6Very high97.5Very high39 Ų3957 Ų5717%0.17131%0.309CS..  trans-82.5134.4-179.2177.4-99000112.3D57 P70 F127 C128D57-F61 PolarHBondContact O-N 2.82Å; F61-P70 WeakPolarHBondContact O-CA 3.3Å; F61-F127 AromaticContact CD1-CD1 3.98Å; F61-F127 HydrophobicContact CD1-CD1 3.98Å; F61-F127 AromaticContact CD1-CE1 3.8Å; F61-F127 HydrophobicContact CD1-CE1 3.8Å; F61-F127 HydrophobicContact CE1-CE1 4.5Å; F61-F127 WeakPolarHBondContact CE1-O 3.43Å; F61-C128 HydrophobicContact CB-CB 4.3Å; F61-C128 VanDerWaalsContact CB-SG 3.56Å; F61-C128 HydrophobicContact CD1-CB 4.42Å; F61-C128 HydrophobicContact CD2-CB 4.24Å; F61-C128 WeakPolarHBondContact CE2-O 3.26Å; F61-C128 HydrophobicContact CG-CB 4.06Å; F61-C128 VanDerWaalsContact CZ-O 3.25Å; F61-C128 WeakPolarHBondContact CZ-O 3.38Å
62K98.1Very high97.5Very high136 Ų13657.7 Ų57.759%0.59132%0.321SS*.  trans-128.9123.7166.5-177.5168.6-174.4179.10108.8A64 G67 R68 G69K62-A64 PolarHBondContact O-N 2.97Å; K62-G67 WeakPolarHBondContact CE-O 3.47Å; K62-R68 WeakPolarHBondContact CA-O 3.42Å; K62-G69 WeakPolarHBondContact CG-O 3.34Å
63S98Very high97.4Very high2 Ų261.3 Ų61.31%0.01435%0.351CS..  trans-66.7128.4178.2161.20000110.4K65 T66 G67 R68 D131S63-K65 PolarHBondContact OG-N 3.5Å; S63-T66 WeakPolarHBondContact CB-OG1 3.14Å; S63-T66 WeakPolarHBondContact OG-CB 3.35Å; S63-T66 PolarHBondContact OG-N 3.29Å; S63-T66 PolarHBondContact OG-OG1 2.87Å; S63-G67 VanDerWaalsContact O-CA 3.23Å; S63-G67 WeakPolarHBondContact O-CA 3.38Å; S63-G67 PolarHBondContact O-N 2.85Å; S63-R68 PolarHBondContact N-O 3.16Å; S63-D131 WeakPolarHBondContact CA-OD2 3.23Å; S63-D131 WeakPolarHBondContact CB-OD1 3.41Å; S63-D131 PolarHBondContact OG-OD1 3.18Å
64A98.1Very high97.3Very high95 Ų9560.7 Ų60.779%0.78535%0.352SS*.THydrogen-bonded Turntrans-74-31.5174.700000111.8K62 D131K62-A64 PolarHBondContact O-N 2.97Å; A64-D131 PolarHBondContact N-OD1 2.82Å; A64-D131 PolarHBondContact N-OD2 3.08Å
65K97.5Very high97.3Very high104 Ų10459.6 Ų59.645%0.45234%0.338SS..THydrogen-bonded Turntrans-81.8-32.9-178-63.8-173.7177.1177.20113.5S63 D131 I134 E135S63-K65 PolarHBondContact OG-N 3.5Å; K65-D131 WeakPolarHBondContact CB-OD1 3.21Å; K65-D131 HydrophobicContact CD-CB 4.3Å; K65-D131 WeakPolarHBondContact CD-O 3.45Å; K65-D131 VanDerWaalsContact CE-O 3.25Å; K65-D131 WeakPolarHBondContact CE-O 3.45Å; K65-D131 HydrophobicContact CG-CB 4.32Å; K65-D131 PolarHBondContact N-OD1 3.49Å; K65-D131 VanDerWaalsContact N-OD1 3.09Å; K65-D131 PolarHBondContact NZ-O 3.06Å; K65-I134 HydrophobicContact CB-CG2 4.29Å; K65-I134 HydrophobicContact CD-CG2 3.92Å; K65-E135 HydrophobicContact CD-CG 4.37Å; K65-E135 WeakPolarHBondContact CE-OE2 3.43Å; K65-E135 IonicContact NZ-OE2 2.68Å; K65-E135 PolarHBondContact NZ-OE2 3.22Å
66T95.9Very high97.1Very high49 Ų4958.3 Ų58.330%0.30133%0.331SS..THydrogen-bonded Turntrans-116-14-172.870.90000113.9S63 R68 I130 I134S63-T66 WeakPolarHBondContact CB-OG1 3.14Å; S63-T66 WeakPolarHBondContact OG-CB 3.35Å; S63-T66 PolarHBondContact OG-N 3.29Å; S63-T66 PolarHBondContact OG-OG1 2.87Å; T66-R68 PolarHBondContact O-N 3.29Å; T66-R68 VanDerWaalsContact O-N 3.15Å; T66-R68 WeakPolarHBondContact OG1-CB 3.38Å; T66-R68 WeakPolarHBondContact OG1-CG 3.45Å; T66-R68 PolarHBondContact OG1-N 3.49Å; T66-I130 HydrophobicContact CG2-CG2 3.89Å; T66-I134 HydrophobicContact CG2-CG1 3.98Å; T66-I134 HydrophobicContact CG2-CG2 4.41Å
67G95.9Very high96.9Very high43 Ų4364.7 Ų64.744%0.44336%0.358SS..  trans71.1-2.5-174.100000115K62 S63K62-G67 WeakPolarHBondContact CE-O 3.47Å; S63-G67 VanDerWaalsContact O-CA 3.23Å; S63-G67 WeakPolarHBondContact O-CA 3.38Å; S63-G67 PolarHBondContact O-N 2.85Å
68R96.4Very high96.7Very high63 Ų6368.6 Ų68.624%0.23838%0.376CS..  trans-66.3144.3179.6-63178.3-166.816810.1111.3K62 S63 T66 P86 F127K62-R68 WeakPolarHBondContact CA-O 3.42Å; S63-R68 PolarHBondContact N-O 3.16Å; T66-R68 PolarHBondContact O-N 3.29Å; T66-R68 VanDerWaalsContact O-N 3.15Å; T66-R68 WeakPolarHBondContact OG1-CB 3.38Å; T66-R68 WeakPolarHBondContact OG1-CG 3.45Å; T66-R68 PolarHBondContact OG1-N 3.49Å; R68-P86 VanDerWaalsContact NH2-CD 3.26Å; R68-F127 HydrophobicContact CB-CZ 4.42Å
69G95.8Very high96.5Very high19 Ų1969.3 Ų69.320%0.19638%0.38CS..  trans81.2173.3-174.700000113.3K62K62-G69 WeakPolarHBondContact CG-O 3.34Å
70P97.6Very high96.1Very high74 Ų7469.9 Ų69.948%0.48138%0.383SS..  cis-65.9151.9-7.328.7-33.7000112.5P58 C59 F61 G72P58-P70 WeakPolarHBondContact O-CA 3.15Å; C59-P70 VanDerWaalsContact O-CB 3.23Å; C59-P70 WeakPolarHBondContact O-CB 3.34Å; F61-P70 WeakPolarHBondContact O-CA 3.3Å; P70-G72 PolarHBondContact O-N 3.3Å
71L97.9Very high95.7Very high18 Ų1870.2 Ų70.29%0.09439%0.391CS..  trans-83.4110.7177.1-57.6-174.5000109.7I41 A42 P58 C59 W75 F127I41-L71 HydrophobicContact CD1-CD1 3.72Å; I41-L71 HydrophobicContact CG1-CD1 3.88Å; A42-L71 HydrophobicContact CB-CB 3.79Å; A42-L71 HydrophobicContact CB-CD1 4.42Å; P58-L71 HydrophobicContact CB-CB 4.41Å; P58-L71 HydrophobicContact CB-CD1 3.72Å; P58-L71 HydrophobicContact CB-CG 4.08Å; P58-L71 PolarHBondContact O-N 3.35Å; C59-L71 PolarHBondContact SG-O 3.08Å; L71-W75 HydrophobicContact CB-CB 4.17Å; L71-W75 HydrophobicContact CB-CD2 4.45Å; L71-W75 HydrophobicContact CB-CG 4.05Å; L71-W75 HydrophobicContact CD1-CD2 4.11Å; L71-W75 HydrophobicContact CD1-CE3 4.23Å; L71-W75 HydrophobicContact CD1-CZ3 4.49Å; L71-W75 HydrophobicContact CD2-CB 4.3Å; L71-W75 HydrophobicContact CD2-CD2 4.3Å; L71-W75 HydrophobicContact CD2-CE3 4.1Å; L71-W75 HydrophobicContact CD2-CG 4.42Å; L71-F127 HydrophobicContact CD1-CD1 4.49Å; L71-F127 HydrophobicContact CD1-CE1 4.18Å; L71-F127 HydrophobicContact CD1-CE2 4.26Å; L71-F127 HydrophobicContact CD1-CZ 4.07Å; L71-F127 HydrophobicContact CD2-CE1 4.44Å; L71-F127 HydrophobicContact CD2-CE2 4.23Å; L71-F127 HydrophobicContact CD2-CZ 3.79Å; L71-F127 HydrophobicContact CG-CE1 3.99Å; L71-F127 HydrophobicContact CG-CE2 4.43Å; L71-F127 HydrophobicContact CG-CZ 3.83Å
72G95.7Very high95.2Very high33 Ų3372.8 Ų72.834%0.3440%0.402SS..  trans-80.4173.5173.600000113P70 D74 W75P70-G72 PolarHBondContact O-N 3.3Å; G72-D74 PolarHBondContact O-N 3.45Å; G72-D74 VanDerWaalsContact O-N 3.17Å; G72-W75 VanDerWaalsContact O-CB 3.27Å; G72-W75 WeakPolarHBondContact O-CB 3.42Å; G72-W75 PolarHBondContact O-N 3.17Å
73P94.9Very high94.5Very high128 Ų12876.7 Ų76.783%0.83142%0.419SS*.THydrogen-bonded Turntrans-57.2-32.7-177.9-26.235.2000114.7
74D95.9Very high93.8Very high74 Ų7483 Ų8340%0.39645%0.453SS..THydrogen-bonded Turntrans-96.213.3-179.8-72.4-57.9000113.6G72 K76 K77 E78G72-D74 PolarHBondContact O-N 3.45Å; G72-D74 VanDerWaalsContact O-N 3.17Å; D74-K76 PolarHBondContact O-N 2.96Å; D74-K77 WeakPolarHBondContact O-CA 3.36Å; D74-K77 WeakPolarHBondContact O-CB 3.41Å; D74-K77 PolarHBondContact O-N 2.87Å; D74-K77 WeakPolarHBondContact OD1-CD 3.45Å; D74-K77 WeakPolarHBondContact OD1-CE 3.25Å; D74-K77 IonicContact OD1-NZ 2.98Å; D74-K77 PolarHBondContact OD1-NZ 3.11Å; D74-E78 PolarHBondContact O-N 3.2Å
75W96.4Very high93.4Very high46 Ų4679.7 Ų79.717%0.17442%0.424CS..Hα-helixtrans-52.2-38.6-174.176.6-82.2000113.2D40 I41 L71 G72 K77 E78 L79D40-W75 PolarHBondContact OD1-NE1 2.88Å; I41-W75 HydrophobicContact CG1-CH2 4.38Å; I41-W75 HydrophobicContact CG1-CZ2 4.08Å; L71-W75 HydrophobicContact CB-CB 4.17Å; L71-W75 HydrophobicContact CB-CD2 4.45Å; L71-W75 HydrophobicContact CB-CG 4.05Å; L71-W75 HydrophobicContact CD1-CD2 4.11Å; L71-W75 HydrophobicContact CD1-CE3 4.23Å; L71-W75 HydrophobicContact CD1-CZ3 4.49Å; L71-W75 HydrophobicContact CD2-CB 4.3Å; L71-W75 HydrophobicContact CD2-CD2 4.3Å; L71-W75 HydrophobicContact CD2-CE3 4.1Å; L71-W75 HydrophobicContact CD2-CG 4.42Å; G72-W75 VanDerWaalsContact O-CB 3.27Å; G72-W75 WeakPolarHBondContact O-CB 3.42Å; G72-W75 PolarHBondContact O-N 3.17Å; W75-K77 VanDerWaalsContact C-N 3.34Å; W75-K77 PolarHBondContact O-N 3.35Å; W75-E78 PolarHBondContact O-N 2.99Å; W75-L79 HydrophobicContact CE3-CD2 4.03Å; W75-L79 HydrophobicContact CZ3-CD2 3.7Å; W75-L79 WeakPolarHBondContact O-CB 3.1Å; W75-L79 PolarHBondContact O-N 2.62Å
76K95.1Very high93.2Very high98 Ų9878.8 Ų78.843%0.42643%0.428SS..Hα-helixtrans-65.9-32177.7-65.9-177.4-61.3-160.50113.5M17 D40 D74 P80M17-K76 HydrophobicContact CE-CB 4.44Å; M17-K76 VanDerWaalsContact CE-O 3.31Å; M17-K76 WeakPolarHBondContact CE-O 3.35Å; D40-K76 WeakPolarHBondContact OD2-CE 3.45Å; D40-K76 IonicContact OD2-NZ 2.79Å; D40-K76 PolarHBondContact OD2-NZ 3.37Å; D74-K76 PolarHBondContact O-N 2.96Å; K76-P80 VanDerWaalsContact O-CD 3.31Å; K76-P80 WeakPolarHBondContact O-CD 3.22Å
77K94.3Very high93.2Very high153 Ų15379.7 Ų79.767%0.66543%0.429SS*.Hα-helixtrans-78.9-34.1177.1-62.6178.4-168.5152.70111.2D74 W75D74-K77 WeakPolarHBondContact O-CA 3.36Å; D74-K77 WeakPolarHBondContact O-CB 3.41Å; D74-K77 PolarHBondContact O-N 2.87Å; D74-K77 WeakPolarHBondContact OD1-CD 3.45Å; D74-K77 WeakPolarHBondContact OD1-CE 3.25Å; D74-K77 IonicContact OD1-NZ 2.98Å; D74-K77 PolarHBondContact OD1-NZ 3.11Å; W75-K77 VanDerWaalsContact C-N 3.34Å; W75-K77 PolarHBondContact O-N 3.35Å
78E93.8Very high93.3Very high88 Ų8882.2 Ų82.241%0.41143%0.43SS..Hα-helixtrans-77.2-36.7179.4-65.1176.4-169.200113.2D74 W75 P80 N81 K82D74-E78 PolarHBondContact O-N 3.2Å; W75-E78 PolarHBondContact O-N 2.99Å; E78-P80 VanDerWaalsContact C-CD 3.48Å; E78-N81 PolarHBondContact O-N 2.92Å; E78-K82 IonicContact OE2-NZ 3.61Å; E78-K82 PolarHBondContact OE2-NZ 3.33Å
79L93.3Very high93.4Very high15 Ų1580.7 Ų80.78%0.07943%0.429CS..G310 helixtrans-54.4-43.1-170.6-176.362.6000114.5M17 W75 N81 K82 C85 H87M17-L79 HydrophobicContact CE-CB 4.37Å; M17-L79 HydrophobicContact CE-CD2 4.12Å; M17-L79 HydrophobicContact SD-CD2 4.11Å; W75-L79 HydrophobicContact CE3-CD2 4.03Å; W75-L79 HydrophobicContact CZ3-CD2 3.7Å; W75-L79 WeakPolarHBondContact O-CB 3.1Å; W75-L79 PolarHBondContact O-N 2.62Å; L79-N81 PolarHBondContact O-N 3.13Å; L79-N81 VanDerWaalsContact O-N 3.11Å; L79-K82 PolarHBondContact O-N 2.81Å; L79-C85 HydrophobicContact CD1-CB 3.72Å; L79-C85 WeakPolarHBondContact CD1-SG 3.42Å; L79-H87 HydrophobicContact CD1-CB 4.4Å; L79-H87 HydrophobicContact CD2-CB 3.44Å; L79-H87 VanDerWaalsContact CD2-CB 3.44Å; L79-H87 HydrophobicContact CG-CB 3.81Å
80P90.1Very high93.5Very high59 Ų5981.1 Ų81.138%0.38343%0.431SS..G310 helixtrans-60.1-23.4178-25.336.1000114.2M17 K76 E78M17-P80 HydrophobicContact CE-CG 4.15Å; M17-P80 HydrophobicContact CG-CG 4.22Å; M17-P80 HydrophobicContact SD-CG 4.4Å; K76-P80 VanDerWaalsContact O-CD 3.31Å; K76-P80 WeakPolarHBondContact O-CD 3.22Å; E78-P80 VanDerWaalsContact C-CD 3.48Å
81N90Very high93.6Very high139 Ų13979.2 Ų79.274%0.74341%0.414SS*.G310 helixtrans-91.4-9.2-179.3-61-42.1000112.9E78 L79 K83E78-N81 PolarHBondContact O-N 2.92Å; L79-N81 PolarHBondContact O-N 3.13Å; L79-N81 VanDerWaalsContact O-N 3.11Å; N81-K83 PolarHBondContact O-N 3.36Å
82K88.4Confident93.6Very high92 Ų9281.2 Ų81.240%0.442%0.422SS..  trans-90.1103.2179.6-68.1-178.6-177.9167.80110.1E78 L79 D84 C85E78-K82 IonicContact OE2-NZ 3.61Å; E78-K82 PolarHBondContact OE2-NZ 3.33Å; L79-K82 PolarHBondContact O-N 2.81Å; K82-D84 PolarHBondContact O-N 2.95Å; K82-C85 HydrophobicContact CB-CB 3.8Å; K82-C85 PolarHBondContact O-N 2.87Å
83K83.3Confident93.7Very high218 Ų21880.6 Ų80.695%0.94841%0.411SS*.THydrogen-bonded Turntrans-64.4-26.5-176.7-69.4-176.2173.7179.30114N81N81-K83 PolarHBondContact O-N 3.36Å
84D84.6Confident93.9Very high136 Ų13675.6 Ų75.673%0.72738%0.378SS*.THydrogen-bonded Turntrans-95.8-0.4-17759.7-25000113.5K82 P86K82-D84 PolarHBondContact O-N 2.95Å; D84-P86 WeakPolarHBondContact O-CD 3.26Å
85C89.1Confident94Very high25 Ų2574.6 Ų74.617%0.16938%0.375CS..SBendtrans-117.493.9-179.5-159.40000110.4L79 K82L79-C85 HydrophobicContact CD1-CB 3.72Å; L79-C85 WeakPolarHBondContact CD1-SG 3.42Å; K82-C85 HydrophobicContact CB-CB 3.8Å; K82-C85 PolarHBondContact O-N 2.87Å
86P93.7Very high94.1Very high84 Ų8473.4 Ų73.455%0.54537%0.372SS..  trans-64.7152.8178.129.3-35.5000110.7R68 D84R68-P86 VanDerWaalsContact NH2-CD 3.26Å; D84-P86 WeakPolarHBondContact O-CD 3.26Å
87H94.9Very high94.1Very high69 Ų6973 Ų7332%0.31937%0.371SS..  trans-141155.3-17857.3-91.4000111M17 L79M17-H87 HydrophobicContact SD-CB 3.93Å; M17-H87 PolarHBondContact SD-CD2 3.06Å; L79-H87 HydrophobicContact CD1-CB 4.4Å; L79-H87 HydrophobicContact CD2-CB 3.44Å; L79-H87 VanDerWaalsContact CD2-CB 3.44Å; L79-H87 HydrophobicContact CG-CB 3.81Å
88M97.4Very high94.2Very high96 Ų9666.6 Ų66.647%0.47334%0.343SS..  trans-157.2165.9179.269.573.751.900109H13 K14 D16 A90H13-M88 HydrophobicContact CB-CE 3.57Å; K14-M88 CarbonylContact O-C 3.22Å; K14-M88 VanDerWaalsContact O-CA 3.26Å; K14-M88 WeakPolarHBondContact O-CA 3.36Å; K14-M88 WeakPolarHBondContact O-CB 3.35Å; D16-M88 CarbonylContact O-C 3.48Å; D16-M88 VanDerWaalsContact O-C 3.22Å; D16-M88 WeakPolarHBondContact O-CA 3.46Å; M88-A90 HydrophobicContact CE-CB 4.24Å
89C98.5Very high94.2Very high31 Ų3168.8 Ų68.821%0.20935%0.351CS..EExtended strand (participates in β ladder)trans-127.6134.4171.2-171.90000111K14 D16 G18 Y91K14-C89 PolarHBondContact N-O 3.45Å; K14-C89 PolarHBondContact O-N 3.11Å; D16-C89 PolarHBondContact O-N 3Å; D16-C89 VanDerWaalsContact OD1-CB 3.25Å; D16-C89 WeakPolarHBondContact OD1-CB 3.26Å; G18-C89 WeakPolarHBondContact CA-SG 3.43Å; C89-Y91 HydrophobicContact CB-CD2 4.29Å; C89-Y91 HydrophobicContact CB-CE2 3.72Å
90A98.8Very high94.2Very high28 Ų2875 Ų7523%0.23137%0.374CS..EExtended strand (participates in β ladder)trans-98.1107.617300000109.7T11 W12 M88 K92T11-A90 HydrophobicContact CG2-CB 4.28Å; W12-A90 CarbonylContact O-C 3.59Å; W12-A90 WeakPolarHBondContact O-CA 3.4Å; M88-A90 HydrophobicContact CE-CB 4.24Å; A90-K92 HydrophobicContact CB-CG 4.49Å; A90-K92 PolarHBondContact O-N 3.32Å
91Y98.8Very high94.3Very high34 Ų3483.9 Ų83.913%0.13340%0.399CS..EExtended strand (participates in β ladder)trans-88.990.8177.5-63.3-99.4000109.5T11 W12 K14 D16 G18 R19 Q20 V23 H24 C89T11-Y91 WeakPolarHBondContact CA-O 3.31Å; W12-Y91 PolarHBondContact N-O 3.47Å; W12-Y91 VanDerWaalsContact N-O 3.13Å; W12-Y91 PolarHBondContact O-N 3.37Å; K14-Y91 HydrophobicContact CB-CD2 4.43Å; K14-Y91 HydrophobicContact CB-CE2 3.97Å; K14-Y91 HydrophobicContact CG-CD2 4.13Å; K14-Y91 HydrophobicContact CG-CE2 3.99Å; D16-Y91 WeakPolarHBondContact OD1-CE2 3.37Å; D16-Y91 PolarHBondContact OD1-OH 2.88Å; D16-Y91 PolarHBondContact OD2-OH 2.79Å; G18-Y91 WeakPolarHBondContact CA-OH 3.47Å; R19-Y91 PolarHBondContact N-OH 3.5Å; Q20-Y91 HydrophobicContact CB-CE1 4.3Å; Q20-Y91 PolarHBondContact N-OH 2.84Å; Q20-Y91 VanDerWaalsContact O-CE1 3.26Å; Q20-Y91 WeakPolarHBondContact O-CE1 3.36Å; V23-Y91 HydrophobicContact CG1-CD1 3.93Å; V23-Y91 HydrophobicContact CG1-CD2 4.27Å; V23-Y91 HydrophobicContact CG1-CG 3.68Å; H24-Y91 PolarHBondContact NE2-O 3.46Å; C89-Y91 HydrophobicContact CB-CD2 4.29Å; C89-Y91 HydrophobicContact CB-CE2 3.72Å
92K98.8Very high94.5Very high60 Ų6080.6 Ų80.626%0.26140%0.398SS..EExtended strand (participates in β ladder)trans-91.3102.9-178.7-57.4-170.1177-63.60110.5I9 T11 A90 F119 H123I9-K92 HydrophobicContact CG2-CB 4.42Å; T11-K92 HydrophobicContact CG2-CG 3.88Å; T11-K92 PolarHBondContact OG1-NZ 2.9Å; A90-K92 HydrophobicContact CB-CG 4.49Å; A90-K92 PolarHBondContact O-N 3.32Å; K92-F119 HydrophobicContact CB-CE2 3.99Å; K92-F119 HydrophobicContact CB-CZ 4.39Å; K92-F119 HydrophobicContact CD-CD1 3.94Å; K92-F119 HydrophobicContact CD-CD2 3.84Å; K92-F119 HydrophobicContact CD-CE1 3.78Å; K92-F119 HydrophobicContact CD-CE2 3.65Å; K92-F119 HydrophobicContact CD-CG 3.99Å; K92-F119 HydrophobicContact CD-CZ 3.64Å; K92-F119 HydrophobicContact CG-CE2 4.46Å; K92-H123 VanDerWaalsContact CE-CE1 3.47Å; K92-H123 WeakPolarHBondContact CE-CE1 3.21Å
93L98.7Very high94.7Very high19 Ų1979.8 Ų79.810%0.09940%0.398CS..EExtended strand (participates in β ladder)trans-83.9111.6172.3177.665.6000109I9 E10 H24 L26 V34I9-L93 WeakPolarHBondContact CA-O 3.12Å; E10-L93 HydrophobicContact CB-CB 4.44Å; E10-L93 PolarHBondContact N-O 3.01Å; E10-L93 PolarHBondContact O-N 3.46Å; H24-L93 HydrophobicContact CB-CD2 4.06Å; L26-L93 HydrophobicContact CD1-CD1 4.23Å; L26-L93 HydrophobicContact CD1-CD2 3.85Å; L26-L93 HydrophobicContact CD2-CD2 4.14Å; L26-L93 HydrophobicContact CG-CD2 4.31Å; V34-L93 HydrophobicContact CG1-CD1 4.23Å; V34-L93 HydrophobicContact CG2-CD1 4.43Å
94V98.6Very high95.2Very high23 Ų2373.1 Ų73.114%0.13937%0.37CS..EExtended strand (participates in β ladder)trans-103.6111.9-179-172.10000109.8K8 I9 V96 Q112 E115 F119K8-V94 WeakPolarHBondContact O-CA 3.37Å; I9-V94 HydrophobicContact CG1-CG1 4.37Å; I9-V94 HydrophobicContact CG1-CG2 4.38Å; V94-V96 HydrophobicContact CG1-CG2 4.03Å; V94-Q112 VanDerWaalsContact CG1-OE1 3.28Å; V94-Q112 PolarHBondContact O-NE2 3.37Å; V94-Q112 VanDerWaalsContact O-NE2 3.16Å; V94-E115 HydrophobicContact CG1-CB 4.46Å; V94-E115 HydrophobicContact CG1-CG 4.15Å; V94-F119 HydrophobicContact CG2-CE2 3.71Å; V94-F119 HydrophobicContact CG2-CZ 4.14Å
95T98.1Very high95.6Very high54 Ų5472.1 Ų72.133%0.33137%0.365SS..EExtended strand (participates in β ladder)trans-102.9119.8172.9-54.30000109.3I7 K8I7-T95 WeakPolarHBondContact CA-O 3.4Å; K8-T95 PolarHBondContact N-O 3.25Å; K8-T95 PolarHBondContact O-N 2.86Å
96V97.6Very high95.9Very high20 Ų2078.1 Ų78.112%0.12139%0.388CS..EExtended strand (participates in β ladder)trans-113.5133.4174.6-172.90000109.1L6 V94 E108 I111 Q112L6-V96 CarbonylContact O-C 3.53Å; L6-V96 WeakPolarHBondContact O-CA 3.5Å; V94-V96 HydrophobicContact CG1-CG2 4.03Å; V96-E108 HydrophobicContact CG1-CB 4.29Å; V96-E108 HydrophobicContact CG1-CG 4.09Å; V96-I111 HydrophobicContact CB-CG2 4.46Å; V96-I111 HydrophobicContact CG1-CB 3.98Å; V96-I111 HydrophobicContact CG1-CD1 3.65Å; V96-I111 HydrophobicContact CG1-CG1 4.43Å; V96-I111 HydrophobicContact CG1-CG2 3.91Å; V96-I111 HydrophobicContact CG2-CB 4.26Å; V96-I111 HydrophobicContact CG2-CG2 3.62Å; V96-Q112 HydrophobicContact CG2-CG 4Å
97K95.9Very high96Very high90 Ų9075.9 Ų75.939%0.39137%0.373SS..EExtended strand (participates in β ladder)trans-128.3126.7171-175.2-171.9-178.9-170.60108.2D3 F5 L6 E108D3-K97 VanDerWaalsContact O-CE 3.24Å; D3-K97 WeakPolarHBondContact O-CE 3.47Å; D3-K97 PolarHBondContact O-NZ 3.41Å; F5-K97 CarbonylContact C-O 3.57Å; F5-K97 VanDerWaalsContact CA-O 3.26Å; F5-K97 WeakPolarHBondContact CA-O 3.2Å; L6-K97 HydrophobicContact CB-CB 3.91Å; L6-K97 PolarHBondContact N-O 3.47Å; L6-K97 PolarHBondContact O-N 3.15Å; K97-E108 WeakPolarHBondContact CA-OE1 3.48Å
98F96Very high96.1Very high19 Ų1974.3 Ų74.38%0.08337%0.365CS..EExtended strand (participates in β ladder)trans-14191.8172.3-173.4-99.5000110.8M1 N4 F5 W100 L103 Q104 V107 E108M1-F98 HydrophobicContact CE-CE2 4.46Å; M1-F98 HydrophobicContact SD-CD2 4.23Å; M1-F98 HydrophobicContact SD-CE2 3.58Å; M1-F98 VanDerWaalsContact SD-CE2 3.58Å; N4-F98 CarbonylContact O-C 3.5Å; N4-F98 WeakPolarHBondContact O-CA 3.23Å; F5-F98 AromaticContact CD2-CD2 3.85Å; F5-F98 HydrophobicContact CD2-CD2 3.85Å; F98-W100 HydrophobicContact CD1-CB 3.85Å; F98-W100 HydrophobicContact CE1-CB 3.29Å; F98-W100 HydrophobicContact CE1-CD2 4.48Å; F98-W100 HydrophobicContact CE1-CE3 4.49Å; F98-W100 HydrophobicContact CE1-CG 4.04Å; F98-W100 HydrophobicContact CZ-CB 3.87Å; F98-W100 HydrophobicContact CZ-CD2 4.28Å; F98-W100 AromaticContact CZ-CE3 3.89Å; F98-W100 HydrophobicContact CZ-CE3 3.89Å; F98-W100 HydrophobicContact CZ-CG 4.31Å; F98-W100 PolarHBondContact O-N 3.43Å; F98-W100 VanDerWaalsContact O-N 3.14Å; F98-L103 HydrophobicContact CE1-CB 4.09Å; F98-Q104 WeakPolarHBondContact O-CA 3.43Å; F98-Q104 VanDerWaalsContact O-CB 3.26Å; F98-Q104 WeakPolarHBondContact O-CB 3.07Å; F98-Q104 WeakPolarHBondContact O-CG 3.39Å; F98-V107 HydrophobicContact CB-CB 4.42Å; F98-V107 HydrophobicContact CB-CG1 4.13Å; F98-V107 HydrophobicContact CD1-CB 3.5Å; F98-V107 HydrophobicContact CD1-CG1 3.66Å; F98-V107 HydrophobicContact CD1-CG2 3.92Å; F98-V107 HydrophobicContact CD2-CG1 3.78Å; F98-V107 HydrophobicContact CE1-CB 3.77Å; F98-V107 HydrophobicContact CE1-CG1 3.91Å; F98-V107 HydrophobicContact CE1-CG2 3.63Å; F98-V107 HydrophobicContact CE2-CG1 4.03Å; F98-V107 HydrophobicContact CG-CB 3.93Å; F98-V107 HydrophobicContact CG-CG1 3.59Å; F98-V107 HydrophobicContact CZ-CB 4.41Å; F98-V107 HydrophobicContact CZ-CG1 4.1Å; F98-V107 HydrophobicContact CZ-CG2 4.18Å; F98-E108 HydrophobicContact CB-CG 3.83Å; F98-E108 PolarHBondContact N-OE1 3.24Å
99K93.9Very high96.1Very high134 Ų13474.6 Ų74.658%0.58337%0.369SS*.  trans-85.988.5-178.6-170.6178.7179.8-179.70110.7N4N4-K99 HydrophobicContact CB-CB 3.99Å; N4-K99 PolarHBondContact O-N 2.89Å
100W92.9Very high96Very high146 Ų14676.4 Ų76.455%0.55337%0.373SS*.  trans-139.2127.7173.5-164.1-61.7000110.6F98 G102 L103 Q104F98-W100 HydrophobicContact CD1-CB 3.85Å; F98-W100 HydrophobicContact CE1-CB 3.29Å; F98-W100 HydrophobicContact CE1-CD2 4.48Å; F98-W100 HydrophobicContact CE1-CE3 4.49Å; F98-W100 HydrophobicContact CE1-CG 4.04Å; F98-W100 HydrophobicContact CZ-CB 3.87Å; F98-W100 HydrophobicContact CZ-CD2 4.28Å; F98-W100 AromaticContact CZ-CE3 3.89Å; F98-W100 HydrophobicContact CZ-CE3 3.89Å; F98-W100 HydrophobicContact CZ-CG 4.31Å; F98-W100 PolarHBondContact O-N 3.43Å; F98-W100 VanDerWaalsContact O-N 3.14Å; W100-G102 PolarHBondContact O-N 3.46Å; W100-L103 HydrophobicContact CB-CB 4.35Å; W100-L103 HydrophobicContact CG-CB 4.4Å; W100-L103 HydrophobicContact CG-CD1 4.41Å; W100-L103 PolarHBondContact O-N 3.42Å; W100-L103 VanDerWaalsContact O-N 3.16Å; W100-Q104 PolarHBondContact O-N 2.87Å; W100-Q104 VanDerWaalsContact O-N 3.09Å
101W92.6Very high95.9Very high244 Ų24476 Ų7692%0.92437%0.367SS*.THydrogen-bonded Turntrans-61.7124.4-177.2-176.682.5000111.9L103W101-L103 VanDerWaalsContact C-N 3.28Å; W101-L103 PolarHBondContact O-N 2.8Å
102G93.3Very high95.8Very high70 Ų7077.9 Ų77.972%0.72238%0.377SS*.THydrogen-bonded Turntrans81.2-7.4-179.500000115.7W100W100-G102 PolarHBondContact O-N 3.46Å
103L93.8Very high95.7Very high75 Ų7580 Ų8039%0.39339%0.386SS..THydrogen-bonded Turntrans-124.4-12.7-177.1-65.1179.3000114.7F98 W100 W101 N105 K106 V107F98-L103 HydrophobicContact CE1-CB 4.09Å; W100-L103 HydrophobicContact CB-CB 4.35Å; W100-L103 HydrophobicContact CG-CB 4.4Å; W100-L103 HydrophobicContact CG-CD1 4.41Å; W100-L103 PolarHBondContact O-N 3.42Å; W100-L103 VanDerWaalsContact O-N 3.16Å; W101-L103 VanDerWaalsContact C-N 3.28Å; W101-L103 PolarHBondContact O-N 2.8Å; L103-N105 PolarHBondContact O-N 3.32Å; L103-K106 PolarHBondContact O-N 3.24Å; L103-V107 HydrophobicContact CB-CG2 4.25Å; L103-V107 WeakPolarHBondContact O-CG2 3.41Å; L103-V107 PolarHBondContact O-N 2.91Å
104Q93.5Very high95.7Very high78 Ų7881.1 Ų81.136%0.36439%0.391SS..Hα-helixtrans-45.2-68.7-175176.1162.7-12.900113.8F98 W100 K106 V107 E108F98-Q104 WeakPolarHBondContact O-CA 3.43Å; F98-Q104 VanDerWaalsContact O-CB 3.26Å; F98-Q104 WeakPolarHBondContact O-CB 3.07Å; F98-Q104 WeakPolarHBondContact O-CG 3.39Å; W100-Q104 PolarHBondContact O-N 2.87Å; W100-Q104 VanDerWaalsContact O-N 3.09Å; Q104-K106 VanDerWaalsContact C-N 3.27Å; Q104-K106 PolarHBondContact O-N 3.41Å; Q104-V107 PolarHBondContact O-N 3.48Å; Q104-E108 HydrophobicContact CG-CG 4.39Å; Q104-E108 PolarHBondContact NE2-OE1 2.9Å; Q104-E108 WeakPolarHBondContact O-CG 3.44Å; Q104-E108 PolarHBondContact O-N 3.23Å
105N93.4Very high95.6Very high115 Ų11581.4 Ų81.462%0.61539%0.391SS*.Hα-helixtrans-60.4-37.5-174.2-62.2-13.7000112.5L103 N109L103-N105 PolarHBondContact O-N 3.32Å; N105-N109 VanDerWaalsContact O-CB 3.26Å; N105-N109 WeakPolarHBondContact O-CB 3.45Å; N105-N109 PolarHBondContact O-N 3.5Å; N105-N109 PolarHBondContact O-ND2 2.93Å
106K95.5Very high95.6Very high152 Ų15283.2 Ų83.266%0.66139%0.394SS*.Hα-helixtrans-63.5-47.3180-176175.3-179.6176.30110.7L103 Q104 F110L103-K106 PolarHBondContact O-N 3.24Å; Q104-K106 VanDerWaalsContact C-N 3.27Å; Q104-K106 PolarHBondContact O-N 3.41Å; K106-F110 VanDerWaalsContact O-CB 3.29Å; K106-F110 WeakPolarHBondContact O-CB 3.31Å; K106-F110 PolarHBondContact O-N 3.06Å
107V96Very high95.6Very high36 Ų3683.2 Ų83.222%0.21839%0.392CS..Hα-helixtrans-73.5-40.3-177.81760000111.5F98 L103 Q104 N109 F110 I111F98-V107 HydrophobicContact CB-CB 4.42Å; F98-V107 HydrophobicContact CB-CG1 4.13Å; F98-V107 HydrophobicContact CD1-CB 3.5Å; F98-V107 HydrophobicContact CD1-CG1 3.66Å; F98-V107 HydrophobicContact CD1-CG2 3.92Å; F98-V107 HydrophobicContact CD2-CG1 3.78Å; F98-V107 HydrophobicContact CE1-CB 3.77Å; F98-V107 HydrophobicContact CE1-CG1 3.91Å; F98-V107 HydrophobicContact CE1-CG2 3.63Å; F98-V107 HydrophobicContact CE2-CG1 4.03Å; F98-V107 HydrophobicContact CG-CB 3.93Å; F98-V107 HydrophobicContact CG-CG1 3.59Å; F98-V107 HydrophobicContact CZ-CB 4.41Å; F98-V107 HydrophobicContact CZ-CG1 4.1Å; F98-V107 HydrophobicContact CZ-CG2 4.18Å; L103-V107 HydrophobicContact CB-CG2 4.25Å; L103-V107 WeakPolarHBondContact O-CG2 3.41Å; L103-V107 PolarHBondContact O-N 2.91Å; Q104-V107 PolarHBondContact O-N 3.48Å; V107-N109 PolarHBondContact O-N 3.02Å; V107-F110 PolarHBondContact O-N 3.46Å; V107-I111 HydrophobicContact CG1-CD1 3.78Å; V107-I111 HydrophobicContact CG1-CG1 4.38Å; V107-I111 VanDerWaalsContact O-CG1 3.29Å; V107-I111 WeakPolarHBondContact O-CG1 3.05Å; V107-I111 PolarHBondContact O-N 2.79Å
108E96.4Very high95.7Very high36 Ų3682.4 Ų82.417%0.16839%0.392CS..Hα-helixtrans-60.2-47.2176.1-69.4178.6165.500111.1V96 K97 F98 Q104 F110 I111 Q112V96-E108 HydrophobicContact CG1-CB 4.29Å; V96-E108 HydrophobicContact CG1-CG 4.09Å; K97-E108 WeakPolarHBondContact CA-OE1 3.48Å; F98-E108 HydrophobicContact CB-CG 3.83Å; F98-E108 PolarHBondContact N-OE1 3.24Å; Q104-E108 HydrophobicContact CG-CG 4.39Å; Q104-E108 PolarHBondContact NE2-OE1 2.9Å; Q104-E108 WeakPolarHBondContact O-CG 3.44Å; Q104-E108 PolarHBondContact O-N 3.23Å; E108-F110 PolarHBondContact O-N 3.35Å; E108-I111 PolarHBondContact O-N 3.47Å; E108-Q112 WeakPolarHBondContact O-CG 3.48Å; E108-Q112 PolarHBondContact O-N 2.99Å
109N96.2Very high95.9Very high102 Ų10282.7 Ų82.755%0.54539%0.393SS..Hα-helixtrans-64-41.3176.2-72.8-22.7000112.5N105 V107 I111 Q112 K113N105-N109 VanDerWaalsContact O-CB 3.26Å; N105-N109 WeakPolarHBondContact O-CB 3.45Å; N105-N109 PolarHBondContact O-N 3.5Å; N105-N109 PolarHBondContact O-ND2 2.93Å; V107-N109 PolarHBondContact O-N 3.02Å; N109-I111 PolarHBondContact O-N 3.03Å; N109-Q112 PolarHBondContact O-N 2.82Å; N109-K113 WeakPolarHBondContact O-CG 3.25Å; N109-K113 PolarHBondContact O-N 2.74Å
110F96.4Very high96.1Very high69 Ų6976.4 Ų76.430%0.30337%0.366SS..Hα-helixtrans-59.1-46.9176.3171.3-98.3000111.5K106 V107 E108 K113 Q114 A166K106-F110 VanDerWaalsContact O-CB 3.29Å; K106-F110 WeakPolarHBondContact O-CB 3.31Å; K106-F110 PolarHBondContact O-N 3.06Å; V107-F110 PolarHBondContact O-N 3.46Å; E108-F110 PolarHBondContact O-N 3.35Å; F110-K113 WeakPolarHBondContact O-CB 3.31Å; F110-K113 PolarHBondContact O-N 3.15Å; F110-Q114 HydrophobicContact CD1-CG 4.33Å; F110-Q114 HydrophobicContact CD2-CG 4.43Å; F110-Q114 HydrophobicContact CE1-CG 3.83Å; F110-Q114 HydrophobicContact CE2-CG 3.94Å; F110-Q114 HydrophobicContact CZ-CG 3.61Å; F110-Q114 WeakPolarHBondContact O-CG 3.48Å; F110-Q114 PolarHBondContact O-N 2.83Å; F110-A166 HydrophobicContact CZ-CB 4Å
111I97Very high96.3Very high19 Ų1970 Ų7010%0.09734%0.342CS..Hα-helixtrans-61.6-46.6178.3-68.1163.6000110.4F5 I7 V96 V107 E108 N109 K113 Q114 E115F5-I111 HydrophobicContact CE2-CD1 3.86Å; I7-I111 HydrophobicContact CD1-CD1 4.24Å; I7-I111 HydrophobicContact CD1-CG1 4.49Å; I7-I111 HydrophobicContact CD1-CG2 3.57Å; I7-I111 HydrophobicContact CG1-CG2 3.99Å; V96-I111 HydrophobicContact CB-CG2 4.46Å; V96-I111 HydrophobicContact CG1-CB 3.98Å; V96-I111 HydrophobicContact CG1-CD1 3.65Å; V96-I111 HydrophobicContact CG1-CG1 4.43Å; V96-I111 HydrophobicContact CG1-CG2 3.91Å; V96-I111 HydrophobicContact CG2-CB 4.26Å; V96-I111 HydrophobicContact CG2-CG2 3.62Å; V107-I111 HydrophobicContact CG1-CD1 3.78Å; V107-I111 HydrophobicContact CG1-CG1 4.38Å; V107-I111 VanDerWaalsContact O-CG1 3.29Å; V107-I111 WeakPolarHBondContact O-CG1 3.05Å; V107-I111 PolarHBondContact O-N 2.79Å; E108-I111 PolarHBondContact O-N 3.47Å; N109-I111 PolarHBondContact O-N 3.03Å; I111-K113 VanDerWaalsContact C-N 3.29Å; I111-K113 PolarHBondContact O-N 2.7Å; I111-Q114 PolarHBondContact O-N 2.77Å; I111-E115 HydrophobicContact CG2-CG 4.2Å; I111-E115 WeakPolarHBondContact O-CG 3.43Å; I111-E115 PolarHBondContact O-N 2.82Å
112Q97.6Very high96.6Very high74 Ų7463.2 Ų63.235%0.34632%0.32SS..Hα-helixtrans-58.6-40.4177.9-67.9-71.721.900112.1V94 V96 E108 N109 E115 K116V94-Q112 VanDerWaalsContact CG1-OE1 3.28Å; V94-Q112 PolarHBondContact O-NE2 3.37Å; V94-Q112 VanDerWaalsContact O-NE2 3.16Å; V96-Q112 HydrophobicContact CG2-CG 4Å; E108-Q112 WeakPolarHBondContact O-CG 3.48Å; E108-Q112 PolarHBondContact O-N 2.99Å; N109-Q112 PolarHBondContact O-N 2.82Å; Q112-E115 PolarHBondContact O-N 2.95Å; Q112-K116 PolarHBondContact O-N 3.07Å
113K96.6Very high96.9Very high104 Ų10462 Ų6245%0.45230%0.295SS..Hα-helixtrans-61.9-44.2173.2-71.9178.1-179.9178.40111.9N109 F110 I111 K116 R117 D169N109-K113 WeakPolarHBondContact O-CG 3.25Å; N109-K113 PolarHBondContact O-N 2.74Å; F110-K113 WeakPolarHBondContact O-CB 3.31Å; F110-K113 PolarHBondContact O-N 3.15Å; I111-K113 VanDerWaalsContact C-N 3.29Å; I111-K113 PolarHBondContact O-N 2.7Å; K113-K116 PolarHBondContact O-N 2.74Å; K113-R117 WeakPolarHBondContact O-CB 3.5Å; K113-R117 PolarHBondContact O-N 3.31Å; K113-D169 VanDerWaalsContact NZ-CG 3.33Å; K113-D169 IonicContact NZ-OD1 2.89Å; K113-D169 PolarHBondContact NZ-OD1 2.86Å; K113-D169 IonicContact NZ-OD2 2.68Å; K113-D169 PolarHBondContact NZ-OD2 2.88Å
114Q97.3Very high97.1Very high44 Ų4458.8 Ų58.821%0.20628%0.277CS..Hα-helixtrans-68.1-38.4179.3-63.8-47.3-58.600112.2F110 I111 R117 L118F110-Q114 HydrophobicContact CD1-CG 4.33Å; F110-Q114 HydrophobicContact CD2-CG 4.43Å; F110-Q114 HydrophobicContact CE1-CG 3.83Å; F110-Q114 HydrophobicContact CE2-CG 3.94Å; F110-Q114 HydrophobicContact CZ-CG 3.61Å; F110-Q114 WeakPolarHBondContact O-CG 3.48Å; F110-Q114 PolarHBondContact O-N 2.83Å; I111-Q114 PolarHBondContact O-N 2.77Å; Q114-R117 PolarHBondContact O-N 3.44Å; Q114-L118 WeakPolarHBondContact O-CB 3.29Å; Q114-L118 PolarHBondContact O-N 3.06Å
115E97.9Very high97.4Very high28 Ų2857.1 Ų57.113%0.13127%0.27CS..Hα-helixtrans-63.1-44.7174.5-71.7-64.8163.600111.3V94 I111 Q112 R117 L118 F119V94-E115 HydrophobicContact CG1-CB 4.46Å; V94-E115 HydrophobicContact CG1-CG 4.15Å; I111-E115 HydrophobicContact CG2-CG 4.2Å; I111-E115 WeakPolarHBondContact O-CG 3.43Å; I111-E115 PolarHBondContact O-N 2.82Å; Q112-E115 PolarHBondContact O-N 2.95Å; E115-R117 PolarHBondContact O-N 2.85Å; E115-L118 PolarHBondContact O-N 3.05Å; E115-F119 HydrophobicContact CB-CE2 4.44Å; E115-F119 WeakPolarHBondContact O-CD2 3.34Å; E115-F119 VanDerWaalsContact O-CG 3.29Å; E115-F119 WeakPolarHBondContact O-CG 3.27Å; E115-F119 PolarHBondContact O-N 3.34Å
116K98.2Very high97.6Very high92 Ų9255 Ų5540%0.426%0.258SS..Hα-helixtrans-57.3-48.9173.1-176.9-174.9178-177.10111.1V37 I39 Q112 K113 L118 F119 T120V37-K116 HydrophobicContact CG1-CD 4.04Å; I39-K116 HydrophobicContact CD1-CG 4.33Å; I39-K116 HydrophobicContact CG1-CG 4.49Å; Q112-K116 PolarHBondContact O-N 3.07Å; K113-K116 PolarHBondContact O-N 2.74Å; K116-L118 PolarHBondContact O-N 3.43Å; K116-F119 PolarHBondContact O-N 3.4Å; K116-T120 PolarHBondContact O-N 3.35Å; K116-T120 PolarHBondContact O-OG1 3.3Å
117R97.7Very high97.8Very high21 Ų2149 Ų498%0.07923%0.232CC..Hα-helixtrans-59.1-45.5177.9179.2-179.4174.9-145.8-7.3111.8D51 K113 Q114 E115 T120 N121 V165D51-R117 VanDerWaalsContact CG-NH2 3.33Å; D51-R117 IonicContact OD1-CZ 3.5Å; D51-R117 IonicContact OD1-NE 3.24Å; D51-R117 IonicContact OD1-NH2 2.77Å; D51-R117 PolarHBondContact OD1-NH2 3.04Å; D51-R117 IonicContact OD2-CZ 2.79Å; D51-R117 IonicContact OD2-NE 3.52Å; D51-R117 PolarHBondContact OD2-NE 2.88Å; D51-R117 IonicContact OD2-NH2 2.82Å; D51-R117 PolarHBondContact OD2-NH2 2.83Å; K113-R117 WeakPolarHBondContact O-CB 3.5Å; K113-R117 PolarHBondContact O-N 3.31Å; Q114-R117 PolarHBondContact O-N 3.44Å; E115-R117 PolarHBondContact O-N 2.85Å; R117-T120 PolarHBondContact O-N 2.8Å; R117-N121 PolarHBondContact O-N 3.01Å; R117-N121 PolarHBondContact O-ND2 3.06Å; R117-V165 PolarHBondContact NH1-O 3.17Å; R117-V165 PolarHBondContact NH2-O 3.36Å
118L97.9Very high97.9Very high73 Ų7347.6 Ų47.638%0.38222%0.224SC..Hα-helixtrans-59.4-51176.5174.963.7000110.9Q114 E115 K116 T120 N121 F122 M164Q114-L118 WeakPolarHBondContact O-CB 3.29Å; Q114-L118 PolarHBondContact O-N 3.06Å; E115-L118 PolarHBondContact O-N 3.05Å; K116-L118 PolarHBondContact O-N 3.43Å; L118-T120 VanDerWaalsContact C-N 3.34Å; L118-T120 PolarHBondContact O-N 3.24Å; L118-N121 PolarHBondContact O-N 3.48Å; L118-F122 WeakPolarHBondContact O-CB 3.24Å; L118-F122 PolarHBondContact O-N 2.62Å; L118-M164 HydrophobicContact CD1-CE 3.93Å
119F98.6Very high98Very high25 Ų2550.5 Ų50.511%0.1123%0.233CC..Hα-helixtrans-62.3-40.5179.5-64.5-22.7000112.2I9 I39 K92 V94 E115 K116 H123I9-F119 HydrophobicContact CD1-CE1 4.46Å; I9-F119 HydrophobicContact CD1-CZ 4.03Å; I9-F119 HydrophobicContact CG1-CZ 4.5Å; I9-F119 HydrophobicContact CG2-CZ 4.09Å; I39-F119 HydrophobicContact CD1-CB 3.49Å; I39-F119 VanDerWaalsContact CD1-CB 3.49Å; I39-F119 HydrophobicContact CD1-CD2 4.35Å; I39-F119 HydrophobicContact CD1-CG 4.46Å; K92-F119 HydrophobicContact CB-CE2 3.99Å; K92-F119 HydrophobicContact CB-CZ 4.39Å; K92-F119 HydrophobicContact CD-CD1 3.94Å; K92-F119 HydrophobicContact CD-CD2 3.84Å; K92-F119 HydrophobicContact CD-CE1 3.78Å; K92-F119 HydrophobicContact CD-CE2 3.65Å; K92-F119 HydrophobicContact CD-CG 3.99Å; K92-F119 HydrophobicContact CD-CZ 3.64Å; K92-F119 HydrophobicContact CG-CE2 4.46Å; V94-F119 HydrophobicContact CG2-CE2 3.71Å; V94-F119 HydrophobicContact CG2-CZ 4.14Å; E115-F119 HydrophobicContact CB-CE2 4.44Å; E115-F119 WeakPolarHBondContact O-CD2 3.34Å; E115-F119 VanDerWaalsContact O-CG 3.29Å; E115-F119 WeakPolarHBondContact O-CG 3.27Å; E115-F119 PolarHBondContact O-N 3.34Å; K116-F119 PolarHBondContact O-N 3.4Å; F119-H123 PolarHBondContact O-N 2.94Å; F119-H123 PolarHBondContact O-ND1 3Å
120T98.6Very high98.1Very high1 Ų145.8 Ų45.81%0.00621%0.208CC..Hα-helixtrans-58.8-52.8175.9-60.30000111.2I39 Q46 V47 K116 R117 L118 R124I39-T120 HydrophobicContact CG2-CG2 4.42Å; Q46-T120 HydrophobicContact CB-CG2 4.34Å; V47-T120 HydrophobicContact CG2-CG2 3.97Å; K116-T120 PolarHBondContact O-N 3.35Å; K116-T120 PolarHBondContact O-OG1 3.3Å; R117-T120 PolarHBondContact O-N 2.8Å; L118-T120 VanDerWaalsContact C-N 3.34Å; L118-T120 PolarHBondContact O-N 3.24Å; T120-R124 WeakPolarHBondContact O-CD 3.29Å; T120-R124 VanDerWaalsContact O-CG 3.24Å; T120-R124 WeakPolarHBondContact O-CG 3.43Å; T120-R124 PolarHBondContact O-N 3.13Å
121N98.4Very high98.2Very high12 Ų1244.1 Ų44.16%0.06420%0.202CC..Hα-helixtrans-67.7-42.7-177.1-66.8-21.6000111.6D51 R117 L118 H123 R124 Q125D51-N121 PolarHBondContact OD2-ND2 2.89Å; R117-N121 PolarHBondContact O-N 3.01Å; R117-N121 PolarHBondContact O-ND2 3.06Å; L118-N121 PolarHBondContact O-N 3.48Å; N121-H123 PolarHBondContact O-N 2.92Å; N121-R124 PolarHBondContact O-N 3.07Å; N121-Q125 WeakPolarHBondContact O-CG 3.49Å; N121-Q125 PolarHBondContact O-N 2.97Å
122F98.6Very high98.2Very high102 Ų10250.2 Ų50.245%0.44723%0.228SC..Hα-helixtrans-59.4-49179.3175.3-96.6000112.3L118 R124 Q125 L126L118-F122 WeakPolarHBondContact O-CB 3.24Å; L118-F122 PolarHBondContact O-N 2.62Å; F122-R124 VanDerWaalsContact C-N 3.33Å; F122-R124 PolarHBondContact O-N 3.26Å; F122-Q125 PolarHBondContact O-N 2.88Å; F122-L126 HydrophobicContact CE1-CD1 3.74Å; F122-L126 HydrophobicContact CZ-CD1 3.94Å; F122-L126 WeakPolarHBondContact O-CB 3.36Å; F122-L126 PolarHBondContact O-N 2.81Å
123H98.8Very high98.2Very high45 Ų4551 Ų5121%0.20823%0.228CC..Hα-helixtrans-73.4-27.2-177.1-66.188.5000112.7I41 K92 F119 N121 F127I41-H123 HydrophobicContact CG2-CB 3.62Å; K92-H123 VanDerWaalsContact CE-CE1 3.47Å; K92-H123 WeakPolarHBondContact CE-CE1 3.21Å; F119-H123 PolarHBondContact O-N 2.94Å; F119-H123 PolarHBondContact O-ND1 3Å; N121-H123 PolarHBondContact O-N 2.92Å; H123-F127 PolarHBondContact O-N 3.33Å; H123-F127 VanDerWaalsContact O-N 3.08Å
124R98.8Very high98.2Very high6 Ų648.9 Ų48.92%0.02322%0.221CC..Hα-helixtrans-63.3-49.2169.4-74172.760.186.3-2.6111.2I41 E56 D57 P58 T120 N121 F122 F127 C128I41-R124 HydrophobicContact CB-CG 3.91Å; I41-R124 HydrophobicContact CG2-CG 4.29Å; I41-R124 WeakPolarHBondContact O-CG 3.41Å; I41-R124 PolarHBondContact O-NH1 2.94Å; E56-R124 PolarHBondContact O-NE 3.45Å; E56-R124 PolarHBondContact O-NH2 2.84Å; D57-R124 VanDerWaalsContact CA-NH2 3.29Å; D57-R124 VanDerWaalsContact CG-NH2 3.33Å; D57-R124 IonicContact OD1-CZ 3.98Å; D57-R124 IonicContact OD1-NH1 3.52Å; D57-R124 PolarHBondContact OD1-NH1 3.37Å; D57-R124 IonicContact OD1-NH2 2.62Å; D57-R124 PolarHBondContact OD1-NH2 2.9Å; P58-R124 HydrophobicContact CG-CB 4.15Å; P58-R124 HydrophobicContact CG-CG 4.06Å; T120-R124 WeakPolarHBondContact O-CD 3.29Å; T120-R124 VanDerWaalsContact O-CG 3.24Å; T120-R124 WeakPolarHBondContact O-CG 3.43Å; T120-R124 PolarHBondContact O-N 3.13Å; N121-R124 PolarHBondContact O-N 3.07Å; F122-R124 VanDerWaalsContact C-N 3.33Å; F122-R124 PolarHBondContact O-N 3.26Å; R124-F127 PolarHBondContact O-N 2.85Å; R124-C128 PolarHBondContact O-N 3.01Å; R124-C128 PolarHBondContact O-SG 3.21Å; R124-C128 VanDerWaalsContact O-SG 3.41Å
125Q98.6Very high98.2Very high44 Ų4453.3 Ų53.321%0.20624%0.241CC..Hα-helixtrans-60.2-46.6175-73.1171.13.500111.7E56 N121 F122 F127 C128 W129E56-Q125 HydrophobicContact CB-CG 4.1Å; E56-Q125 VanDerWaalsContact CD-CG 3.48Å; E56-Q125 VanDerWaalsContact CD-NE2 3.31Å; E56-Q125 HydrophobicContact CG-CG 3.82Å; E56-Q125 PolarHBondContact OE1-NE2 3.16Å; E56-Q125 WeakPolarHBondContact OE2-CG 3.3Å; E56-Q125 PolarHBondContact OE2-NE2 2.68Å; N121-Q125 WeakPolarHBondContact O-CG 3.49Å; N121-Q125 PolarHBondContact O-N 2.97Å; F122-Q125 PolarHBondContact O-N 2.88Å; Q125-F127 VanDerWaalsContact C-N 3.28Å; Q125-F127 PolarHBondContact O-N 3.06Å; Q125-C128 CarbonylContact O-C 3.58Å; Q125-C128 PolarHBondContact O-N 2.84Å; Q125-C128 VanDerWaalsContact O-N 3.17Å; Q125-W129 HydrophobicContact CB-CD2 4.34Å; Q125-W129 HydrophobicContact CB-CE3 4.28Å; Q125-W129 HydrophobicContact CB-CH2 4.11Å; Q125-W129 HydrophobicContact CB-CZ2 4.17Å; Q125-W129 HydrophobicContact CB-CZ3 4.17Å; Q125-W129 HydrophobicContact CG-CH2 4.27Å; Q125-W129 HydrophobicContact CG-CZ2 4.16Å; Q125-W129 VanDerWaalsContact O-CB 3.3Å; Q125-W129 WeakPolarHBondContact O-CB 3.47Å; Q125-W129 VanDerWaalsContact O-CG 3.25Å; Q125-W129 PolarHBondContact O-N 3.47Å
126L98.6Very high98.1Very high69 Ų6954.8 Ų54.836%0.36125%0.25SC..Hα-helixtrans-55-44.7178.6-175.2149.3000111.5F122 W129 I130 W133F122-L126 HydrophobicContact CE1-CD1 3.74Å; F122-L126 HydrophobicContact CZ-CD1 3.94Å; F122-L126 WeakPolarHBondContact O-CB 3.36Å; F122-L126 PolarHBondContact O-N 2.81Å; L126-W129 PolarHBondContact O-N 3.29Å; L126-I130 PolarHBondContact O-N 2.75Å; L126-W133 HydrophobicContact CD2-CZ2 3.86Å; L126-W133 HydrophobicContact CG-CZ2 4.4Å; L126-W133 PolarHBondContact O-NE1 3.41Å
127F98.6Very high98.1Very high26 Ų2654.2 Ų54.211%0.11425%0.251CS..Hα-helixtrans-66.5-48.9175.8-177.1-93.4000112.2I41 P58 F61 R68 L71 H123 R124 Q125 W129 I130I41-F127 HydrophobicContact CD1-CB 4.08Å; I41-F127 HydrophobicContact CD1-CD2 4.36Å; I41-F127 HydrophobicContact CD1-CG 4.22Å; P58-F127 HydrophobicContact CB-CD1 3.59Å; P58-F127 HydrophobicContact CB-CE1 3.93Å; P58-F127 HydrophobicContact CB-CG 4.39Å; P58-F127 HydrophobicContact CG-CB 4.42Å; P58-F127 HydrophobicContact CG-CD1 3.98Å; F61-F127 AromaticContact CD1-CD1 3.98Å; F61-F127 HydrophobicContact CD1-CD1 3.98Å; F61-F127 AromaticContact CD1-CE1 3.8Å; F61-F127 HydrophobicContact CD1-CE1 3.8Å; F61-F127 HydrophobicContact CE1-CE1 4.5Å; F61-F127 WeakPolarHBondContact CE1-O 3.43Å; R68-F127 HydrophobicContact CB-CZ 4.42Å; L71-F127 HydrophobicContact CD1-CD1 4.49Å; L71-F127 HydrophobicContact CD1-CE1 4.18Å; L71-F127 HydrophobicContact CD1-CE2 4.26Å; L71-F127 HydrophobicContact CD1-CZ 4.07Å; L71-F127 HydrophobicContact CD2-CE1 4.44Å; L71-F127 HydrophobicContact CD2-CE2 4.23Å; L71-F127 HydrophobicContact CD2-CZ 3.79Å; L71-F127 HydrophobicContact CG-CE1 3.99Å; L71-F127 HydrophobicContact CG-CE2 4.43Å; L71-F127 HydrophobicContact CG-CZ 3.83Å; H123-F127 PolarHBondContact O-N 3.33Å; H123-F127 VanDerWaalsContact O-N 3.08Å; R124-F127 PolarHBondContact O-N 2.85Å; Q125-F127 VanDerWaalsContact C-N 3.28Å; Q125-F127 PolarHBondContact O-N 3.06Å; F127-W129 PolarHBondContact O-N 3.44Å; F127-W129 VanDerWaalsContact O-N 3.16Å; F127-I130 HydrophobicContact CD2-CD1 3.56Å; F127-I130 HydrophobicContact CE2-CD1 3.8Å; F127-I130 HydrophobicContact CG-CD1 4.12Å; F127-I130 WeakPolarHBondContact O-CB 3.45Å; F127-I130 WeakPolarHBondContact O-CD1 3.28Å; F127-I130 WeakPolarHBondContact O-CG1 3.47Å; F127-I130 PolarHBondContact O-N 2.98Å; F127-I130 VanDerWaalsContact O-N 3.11Å
128C98.8Very high98Very high7 Ų759.2 Ų59.25%0.04728%0.277CS..Hα-helixtrans-67.2-14.5180-65.90000113.7E56 D57 F61 R124 Q125E56-C128 VanDerWaalsContact C-SG 3.51Å; D57-C128 VanDerWaalsContact C-SG 3.5Å; F61-C128 HydrophobicContact CB-CB 4.3Å; F61-C128 VanDerWaalsContact CB-SG 3.56Å; F61-C128 HydrophobicContact CD1-CB 4.42Å; F61-C128 HydrophobicContact CD2-CB 4.24Å; F61-C128 WeakPolarHBondContact CE2-O 3.26Å; F61-C128 HydrophobicContact CG-CB 4.06Å; F61-C128 VanDerWaalsContact CZ-O 3.25Å; F61-C128 WeakPolarHBondContact CZ-O 3.38Å; R124-C128 PolarHBondContact O-N 3.01Å; R124-C128 PolarHBondContact O-SG 3.21Å; R124-C128 VanDerWaalsContact O-SG 3.41Å; Q125-C128 CarbonylContact O-C 3.58Å; Q125-C128 PolarHBondContact O-N 2.84Å; Q125-C128 VanDerWaalsContact O-N 3.17Å
129W98.6Very high97.9Very high97 Ų9759.9 Ų59.937%0.36728%0.281SS..THydrogen-bonded Turntrans-101.38.9176-64.7-11.1000113.6Q125 L126 F127 D131 K132 W133Q125-W129 HydrophobicContact CB-CD2 4.34Å; Q125-W129 HydrophobicContact CB-CE3 4.28Å; Q125-W129 HydrophobicContact CB-CH2 4.11Å; Q125-W129 HydrophobicContact CB-CZ2 4.17Å; Q125-W129 HydrophobicContact CB-CZ3 4.17Å; Q125-W129 HydrophobicContact CG-CH2 4.27Å; Q125-W129 HydrophobicContact CG-CZ2 4.16Å; Q125-W129 VanDerWaalsContact O-CB 3.3Å; Q125-W129 WeakPolarHBondContact O-CB 3.47Å; Q125-W129 VanDerWaalsContact O-CG 3.25Å; Q125-W129 PolarHBondContact O-N 3.47Å; L126-W129 PolarHBondContact O-N 3.29Å; F127-W129 PolarHBondContact O-N 3.44Å; F127-W129 VanDerWaalsContact O-N 3.16Å; W129-D131 PolarHBondContact O-N 2.88Å; W129-D131 VanDerWaalsContact O-N 3.09Å; W129-K132 HydrophobicContact CB-CD 4.13Å; W129-K132 HydrophobicContact CG-CD 4.06Å; W129-K132 WeakPolarHBondContact O-CA 3.23Å; W129-K132 VanDerWaalsContact O-CB 3.3Å; W129-K132 WeakPolarHBondContact O-CB 3.11Å; W129-K132 PolarHBondContact O-N 3.32Å; W129-W133 VanDerWaalsContact C-CD1 3.44Å; W129-W133 PolarHBondContact O-N 2.99Å; W129-W133 PolarHBondContact O-NE1 2.94Å
130I98.1Very high97.8Very high4 Ų460.2 Ų60.22%0.02128%0.284CS..Hα-helixtrans-44.4-47.2178.3-80.7166.7000111.9T66 L126 F127 K132 W133 I134T66-I130 HydrophobicContact CG2-CG2 3.89Å; L126-I130 PolarHBondContact O-N 2.75Å; F127-I130 HydrophobicContact CD2-CD1 3.56Å; F127-I130 HydrophobicContact CE2-CD1 3.8Å; F127-I130 HydrophobicContact CG-CD1 4.12Å; F127-I130 WeakPolarHBondContact O-CB 3.45Å; F127-I130 WeakPolarHBondContact O-CD1 3.28Å; F127-I130 WeakPolarHBondContact O-CG1 3.47Å; F127-I130 PolarHBondContact O-N 2.98Å; F127-I130 VanDerWaalsContact O-N 3.11Å; I130-K132 PolarHBondContact O-N 2.99Å; I130-K132 VanDerWaalsContact O-N 3.1Å; I130-W133 HydrophobicContact CB-CZ2 4.26Å; I130-W133 HydrophobicContact CG1-CH2 4.08Å; I130-W133 HydrophobicContact CG1-CZ2 3.4Å; I130-W133 PolarHBondContact O-N 3.02Å; I130-W133 VanDerWaalsContact O-N 3.12Å; I130-I134 HydrophobicContact CG2-CB 4.05Å; I130-I134 HydrophobicContact CG2-CG1 4.38Å; I130-I134 HydrophobicContact CG2-CG2 4.32Å; I130-I134 WeakPolarHBondContact O-CB 3.44Å; I130-I134 VanDerWaalsContact O-CG2 3.24Å; I130-I134 WeakPolarHBondContact O-CG2 3.5Å; I130-I134 PolarHBondContact O-N 3.49Å
131D98.3Very high97.6Very high34 Ų3462.6 Ų62.618%0.18230%0.296CS..Hα-helixtrans-63.5-21.5-177.3-68.2-23.6000113.9S63 A64 K65 W129S63-D131 WeakPolarHBondContact CA-OD2 3.23Å; S63-D131 WeakPolarHBondContact CB-OD1 3.41Å; S63-D131 PolarHBondContact OG-OD1 3.18Å; A64-D131 PolarHBondContact N-OD1 2.82Å; A64-D131 PolarHBondContact N-OD2 3.08Å; K65-D131 WeakPolarHBondContact CB-OD1 3.21Å; K65-D131 HydrophobicContact CD-CB 4.3Å; K65-D131 WeakPolarHBondContact CD-O 3.45Å; K65-D131 VanDerWaalsContact CE-O 3.25Å; K65-D131 WeakPolarHBondContact CE-O 3.45Å; K65-D131 HydrophobicContact CG-CB 4.32Å; K65-D131 PolarHBondContact N-OD1 3.49Å; K65-D131 VanDerWaalsContact N-OD1 3.09Å; K65-D131 PolarHBondContact NZ-O 3.06Å; W129-D131 PolarHBondContact O-N 2.88Å; W129-D131 VanDerWaalsContact O-N 3.09Å
132K97.8Very high97.4Very high147 Ų14769.2 Ų69.264%0.63932%0.32SS*.Hα-helixtrans-82.8-28.7178.4-57.8-178.8-179.8173.70112.7W129 I130W129-K132 HydrophobicContact CB-CD 4.13Å; W129-K132 HydrophobicContact CG-CD 4.06Å; W129-K132 WeakPolarHBondContact O-CA 3.23Å; W129-K132 VanDerWaalsContact O-CB 3.3Å; W129-K132 WeakPolarHBondContact O-CB 3.11Å; W129-K132 PolarHBondContact O-N 3.32Å; I130-K132 PolarHBondContact O-N 2.99Å; I130-K132 VanDerWaalsContact O-N 3.1Å
133W97.2Very high97.2Very high91 Ų9171.1 Ų71.135%0.34533%0.325SS..Hα-helixtrans-119.9-16.8-171.362.3-106000115.4L126 W129 I130 E135 L136L126-W133 HydrophobicContact CD2-CZ2 3.86Å; L126-W133 HydrophobicContact CG-CZ2 4.4Å; L126-W133 PolarHBondContact O-NE1 3.41Å; W129-W133 VanDerWaalsContact C-CD1 3.44Å; W129-W133 PolarHBondContact O-N 2.99Å; W129-W133 PolarHBondContact O-NE1 2.94Å; I130-W133 HydrophobicContact CB-CZ2 4.26Å; I130-W133 HydrophobicContact CG1-CH2 4.08Å; I130-W133 HydrophobicContact CG1-CZ2 3.4Å; I130-W133 PolarHBondContact O-N 3.02Å; I130-W133 VanDerWaalsContact O-N 3.12Å; W133-E135 PolarHBondContact O-N 3.33Å; W133-E135 VanDerWaalsContact O-N 3.13Å; W133-L136 HydrophobicContact CB-CD1 3.95Å; W133-L136 WeakPolarHBondContact O-CB 3.49Å; W133-L136 PolarHBondContact O-N 3.17Å
134I97Very high97Very high58 Ų5873.1 Ų73.130%0.29734%0.335SS..THydrogen-bonded Turntrans-63.5-22.9-171.3-167.461000114.8K65 T66 I130K65-I134 HydrophobicContact CB-CG2 4.29Å; K65-I134 HydrophobicContact CD-CG2 3.92Å; T66-I134 HydrophobicContact CG2-CG1 3.98Å; T66-I134 HydrophobicContact CG2-CG2 4.41Å; I130-I134 HydrophobicContact CG2-CB 4.05Å; I130-I134 HydrophobicContact CG2-CG1 4.38Å; I130-I134 HydrophobicContact CG2-CG2 4.32Å; I130-I134 WeakPolarHBondContact O-CB 3.44Å; I130-I134 VanDerWaalsContact O-CG2 3.24Å; I130-I134 WeakPolarHBondContact O-CG2 3.5Å; I130-I134 PolarHBondContact O-N 3.49Å
135E97.2Very high96.7Very high137 Ų13778.9 Ų78.964%0.6436%0.362SS*.THydrogen-bonded Turntrans-99.2-1178.4-69.7172.5166.100113.1K65 W133K65-E135 HydrophobicContact CD-CG 4.37Å; K65-E135 WeakPolarHBondContact CE-OE2 3.43Å; K65-E135 IonicContact NZ-OE2 2.68Å; K65-E135 PolarHBondContact NZ-OE2 3.22Å; W133-E135 PolarHBondContact O-N 3.33Å; W133-E135 VanDerWaalsContact O-N 3.13Å
136L96.9Very high96.4Very high59 Ų5982.7 Ų82.731%0.30938%0.38SS..  trans-74.6135.8177.5-60.1177000110W133 D140 I141 M144W133-L136 HydrophobicContact CB-CD1 3.95Å; W133-L136 WeakPolarHBondContact O-CB 3.49Å; W133-L136 PolarHBondContact O-N 3.17Å; L136-D140 HydrophobicContact CB-CB 4.24Å; L136-D140 HydrophobicContact CD2-CB 3.96Å; L136-I141 HydrophobicContact CB-CD1 3.98Å; L136-I141 HydrophobicContact CB-CG1 4.47Å; L136-I141 HydrophobicContact CD1-CD1 3.67Å; L136-I141 HydrophobicContact CG-CD1 4.49Å; L136-M144 HydrophobicContact CD1-CE 4.38Å; L136-M144 HydrophobicContact CD1-SD 3.68Å; L136-M144 HydrophobicContact CD2-SD 4.45Å
137N96.9Very high96.1Very high80 Ų8083.9 Ų83.943%0.42838%0.384SS..  trans-92.2171166.468.256.4000110.6D139 D140 I141N137-D139 PolarHBondContact O-N 3.14Å; N137-D139 WeakPolarHBondContact OD1-CA 3.24Å; N137-D139 WeakPolarHBondContact OD1-CB 3.49Å; N137-D139 PolarHBondContact OD1-N 3.43Å; N137-D140 VanDerWaalsContact CG-CG 3.48Å; N137-D140 PolarHBondContact N-OD2 2.96Å; N137-D140 PolarHBondContact ND2-OD1 2.76Å; N137-D140 PolarHBondContact ND2-OD2 3.09Å; N137-D140 WeakPolarHBondContact O-CB 3.41Å; N137-D140 PolarHBondContact O-N 3.01Å; N137-D140 VanDerWaalsContact O-N 3.12Å; N137-D140 PolarHBondContact OD1-N 2.68Å; N137-D140 PolarHBondContact OD1-OD1 3.04Å; N137-D140 PolarHBondContact OD1-OD2 3.45Å; N137-I141 WeakPolarHBondContact O-CG1 3.45Å; N137-I141 PolarHBondContact O-N 3.21Å; N137-I141 VanDerWaalsContact O-N 3.13Å
138M95.8Very high95.9Very high127 Ų12785.5 Ų85.563%0.62640%0.396SS*.Hα-helixtrans-63.7-27-177.8-71.4-56.1-53.900114.2I141 R142M138-I141 PolarHBondContact O-N 2.91Å; M138-R142 VanDerWaalsContact O-CG 3.31Å; M138-R142 WeakPolarHBondContact O-CG 3.32Å; M138-R142 PolarHBondContact O-N 3.32Å
139D96.8Very high95.6Very high87 Ų8792.5 Ų92.547%0.46542%0.421SS..Hα-helixtrans-75.4-32.4176.2-65.6-29.5000111.4N137 R142 R143N137-D139 PolarHBondContact O-N 3.14Å; N137-D139 WeakPolarHBondContact OD1-CA 3.24Å; N137-D139 WeakPolarHBondContact OD1-CB 3.49Å; N137-D139 PolarHBondContact OD1-N 3.43Å; D139-R142 PolarHBondContact O-N 2.68Å; D139-R142 IonicContact OD1-CZ 3.93Å; D139-R142 IonicContact OD1-NH1 2.89Å; D139-R142 PolarHBondContact OD1-NH1 2.65Å; D139-R143 VanDerWaalsContact C-NH1 3.32Å; D139-R143 WeakPolarHBondContact O-CG 3.26Å; D139-R143 PolarHBondContact O-N 3.19Å; D139-R143 VanDerWaalsContact O-N 3.15Å; D139-R143 PolarHBondContact O-NH1 3.06Å; D139-R143 VanDerWaalsContact O-NH1 3.14Å
140D96.1Very high95.3Very high31 Ų3194.6 Ų94.617%0.16643%0.429CS..Hα-helixtrans-62.8-45.2170.4-52.2-33.3000110.4L136 N137 R142 R143 M144L136-D140 HydrophobicContact CB-CB 4.24Å; L136-D140 HydrophobicContact CD2-CB 3.96Å; N137-D140 VanDerWaalsContact CG-CG 3.48Å; N137-D140 PolarHBondContact N-OD2 2.96Å; N137-D140 PolarHBondContact ND2-OD1 2.76Å; N137-D140 PolarHBondContact ND2-OD2 3.09Å; N137-D140 WeakPolarHBondContact O-CB 3.41Å; N137-D140 PolarHBondContact O-N 3.01Å; N137-D140 VanDerWaalsContact O-N 3.12Å; N137-D140 PolarHBondContact OD1-N 2.68Å; N137-D140 PolarHBondContact OD1-OD1 3.04Å; N137-D140 PolarHBondContact OD1-OD2 3.45Å; D140-R142 PolarHBondContact O-N 2.99Å; D140-R143 PolarHBondContact O-N 3.31Å; D140-R143 IonicContact OD1-CZ 3.62Å; D140-R143 IonicContact OD1-NH1 3.4Å; D140-R143 PolarHBondContact OD1-NH1 2.98Å; D140-R143 IonicContact OD1-NH2 2.75Å; D140-R143 PolarHBondContact OD1-NH2 3.48Å; D140-M144 WeakPolarHBondContact O-CG 3.36Å; D140-M144 PolarHBondContact O-N 2.76Å
141I94.4Very high95.1Very high52 Ų5298.7 Ų98.727%0.26745%0.448SS..Hα-helixtrans-59-47.1176.7-59.9-59000111L136 N137 M138 R143 M144 E145L136-I141 HydrophobicContact CB-CD1 3.98Å; L136-I141 HydrophobicContact CB-CG1 4.47Å; L136-I141 HydrophobicContact CD1-CD1 3.67Å; L136-I141 HydrophobicContact CG-CD1 4.49Å; N137-I141 WeakPolarHBondContact O-CG1 3.45Å; N137-I141 PolarHBondContact O-N 3.21Å; N137-I141 VanDerWaalsContact O-N 3.13Å; M138-I141 PolarHBondContact O-N 2.91Å; I141-R143 VanDerWaalsContact C-N 3.32Å; I141-R143 PolarHBondContact O-N 2.93Å; I141-M144 WeakPolarHBondContact O-CB 3.37Å; I141-M144 PolarHBondContact O-N 2.79Å; I141-M144 VanDerWaalsContact O-N 3.16Å; I141-E145 HydrophobicContact CG2-CG 4.35Å; I141-E145 WeakPolarHBondContact O-CG 3.49Å; I141-E145 PolarHBondContact O-N 3.5Å
142R93.9Very high94.8Very high150 Ų150102 Ų10257%0.56647%0.465SS*.Hα-helixtrans-59.4-40178.5-74.2166.9177.2164.2-5.2112.9M138 D139 D140 E145 E146M138-R142 VanDerWaalsContact O-CG 3.31Å; M138-R142 WeakPolarHBondContact O-CG 3.32Å; M138-R142 PolarHBondContact O-N 3.32Å; D139-R142 PolarHBondContact O-N 2.68Å; D139-R142 IonicContact OD1-CZ 3.93Å; D139-R142 IonicContact OD1-NH1 2.89Å; D139-R142 PolarHBondContact OD1-NH1 2.65Å; D140-R142 PolarHBondContact O-N 2.99Å; R142-E145 PolarHBondContact O-N 3.25Å; R142-E146 PolarHBondContact O-N 3.3Å
143R94.8Very high94.6Very high143 Ų14399 Ų9954%0.5446%0.456SS..Hα-helixtrans-67-43.5175.7-68.7-169.5-49.5-84.75.7111.3D139 D140 I141 E145 E146 E147D139-R143 VanDerWaalsContact C-NH1 3.32Å; D139-R143 WeakPolarHBondContact O-CG 3.26Å; D139-R143 PolarHBondContact O-N 3.19Å; D139-R143 VanDerWaalsContact O-N 3.15Å; D139-R143 PolarHBondContact O-NH1 3.06Å; D139-R143 VanDerWaalsContact O-NH1 3.14Å; D140-R143 PolarHBondContact O-N 3.31Å; D140-R143 IonicContact OD1-CZ 3.62Å; D140-R143 IonicContact OD1-NH1 3.4Å; D140-R143 PolarHBondContact OD1-NH1 2.98Å; D140-R143 IonicContact OD1-NH2 2.75Å; D140-R143 PolarHBondContact OD1-NH2 3.48Å; I141-R143 VanDerWaalsContact C-N 3.32Å; I141-R143 PolarHBondContact O-N 2.93Å; R143-E145 VanDerWaalsContact C-N 3.31Å; R143-E145 PolarHBondContact O-N 3Å; R143-E146 PolarHBondContact O-N 3.37Å; R143-E147 PolarHBondContact O-N 3.28Å
144M93.9Very high94.5Very high86 Ų8698.9 Ų98.942%0.42446%0.459SS..Hα-helixtrans-61.7-38.1175.5-71.7175.761.500112.1L136 D140 I141 E146 E147 T148L136-M144 HydrophobicContact CD1-CE 4.38Å; L136-M144 HydrophobicContact CD1-SD 3.68Å; L136-M144 HydrophobicContact CD2-SD 4.45Å; D140-M144 WeakPolarHBondContact O-CG 3.36Å; D140-M144 PolarHBondContact O-N 2.76Å; I141-M144 WeakPolarHBondContact O-CB 3.37Å; I141-M144 PolarHBondContact O-N 2.79Å; I141-M144 VanDerWaalsContact O-N 3.16Å; M144-E146 VanDerWaalsContact C-N 3.34Å; M144-E146 PolarHBondContact O-N 3.05Å; M144-E147 PolarHBondContact O-N 2.79Å; M144-T148 WeakPolarHBondContact O-CB 3.29Å; M144-T148 PolarHBondContact O-N 3.41Å; M144-T148 PolarHBondContact O-OG1 2.91Å
145E91.9Very high94.4Very high127 Ų12799 Ų9959%0.59346%0.459SS*.Hα-helixtrans-60.7-43.1175.6-75.4177.2157.600111.7I141 R142 R143 R149I141-E145 HydrophobicContact CG2-CG 4.35Å; I141-E145 WeakPolarHBondContact O-CG 3.49Å; I141-E145 PolarHBondContact O-N 3.5Å; R142-E145 PolarHBondContact O-N 3.25Å; R143-E145 VanDerWaalsContact C-N 3.31Å; R143-E145 PolarHBondContact O-N 3Å; E145-R149 WeakPolarHBondContact O-CB 3.42Å; E145-R149 PolarHBondContact O-N 2.93Å
146E92.4Very high94.2Very high124 Ų124101.4 Ų101.458%0.57946%0.463SS*.Hα-helixtrans-66.1-44.2178178.4164.4-147.700112.4R142 R143 M144 R149 R150R142-E146 PolarHBondContact O-N 3.3Å; R143-E146 PolarHBondContact O-N 3.37Å; M144-E146 VanDerWaalsContact C-N 3.34Å; M144-E146 PolarHBondContact O-N 3.05Å; E146-R149 PolarHBondContact O-N 3.49Å; E146-R149 IonicContact OE1-NH2 3.35Å; E146-R150 PolarHBondContact O-N 3.19Å
147E93.4Very high94.1Very high95 Ų95104 Ų10444%0.44448%0.481SS..Hα-helixtrans-64.2-48.7175.8179.3164.6-137.500111.6R143 M144 R149 R150 E151R143-E147 PolarHBondContact O-N 3.28Å; M144-E147 PolarHBondContact O-N 2.79Å; E147-R149 VanDerWaalsContact C-N 3.26Å; E147-R149 PolarHBondContact O-N 3Å; E147-R150 WeakPolarHBondContact O-CB 3.29Å; E147-R150 PolarHBondContact O-N 2.99Å; E147-R150 IonicContact OE1-NH2 3.19Å; E147-E151 HydrophobicContact CG-CG 4.48Å; E147-E151 WeakPolarHBondContact O-CG 3.48Å; E147-E151 PolarHBondContact O-N 3.35Å
148T93.1Very high94Very high60 Ų60107 Ų10737%0.36849%0.49SS..Hα-helixtrans-58.5-39.5178-58.40000111M144 R150 E151 L152M144-T148 WeakPolarHBondContact O-CB 3.29Å; M144-T148 PolarHBondContact O-N 3.41Å; M144-T148 PolarHBondContact O-OG1 2.91Å; T148-R150 VanDerWaalsContact C-N 3.35Å; T148-R150 PolarHBondContact O-N 3.38Å; T148-E151 PolarHBondContact O-N 3.49Å; T148-L152 HydrophobicContact CG2-CD1 3.78Å; T148-L152 HydrophobicContact CG2-CG 4.05Å; T148-L152 WeakPolarHBondContact O-CB 3.43Å; T148-L152 WeakPolarHBondContact O-CG 3.22Å; T148-L152 PolarHBondContact O-N 3.27Å
149R92.1Very high93.9Very high153 Ų153104.3 Ų104.358%0.57748%0.478SS*.Hα-helixtrans-58-47.3175.7180-178.263.1-171.9-3.5111.4E145 E146 E147 D153E145-R149 WeakPolarHBondContact O-CB 3.42Å; E145-R149 PolarHBondContact O-N 2.93Å; E146-R149 PolarHBondContact O-N 3.49Å; E146-R149 IonicContact OE1-NH2 3.35Å; E147-R149 VanDerWaalsContact C-N 3.26Å; E147-R149 PolarHBondContact O-N 3Å; R149-D153 PolarHBondContact O-N 3.49Å; R149-D153 VanDerWaalsContact O-N 3.15Å
150R93.7Very high93.7Very high142 Ų142105.3 Ų105.354%0.53649%0.489SS..Hα-helixtrans-63.4-47178.4-178.8-177.963.7-157.3-3.5111.2E146 E147 T148 L152 D153 E154E146-R150 PolarHBondContact O-N 3.19Å; E147-R150 WeakPolarHBondContact O-CB 3.29Å; E147-R150 PolarHBondContact O-N 2.99Å; E147-R150 IonicContact OE1-NH2 3.19Å; T148-R150 VanDerWaalsContact C-N 3.35Å; T148-R150 PolarHBondContact O-N 3.38Å; R150-L152 PolarHBondContact O-N 2.64Å; R150-D153 PolarHBondContact O-N 2.93Å; R150-E154 PolarHBondContact O-N 3.49Å; R150-E154 VanDerWaalsContact O-N 3.1Å
151E93.4Very high93.5Very high89 Ų89111.1 Ų111.142%0.41653%0.526SS..Hα-helixtrans-60.3-45.5178.9-70.2-179.2172.400112.1E147 T148 D153 E154 M155E147-E151 HydrophobicContact CG-CG 4.48Å; E147-E151 WeakPolarHBondContact O-CG 3.48Å; E147-E151 PolarHBondContact O-N 3.35Å; T148-E151 PolarHBondContact O-N 3.49Å; E151-D153 VanDerWaalsContact C-N 3.32Å; E151-D153 PolarHBondContact O-N 3.5Å; E151-E154 PolarHBondContact O-N 3.35Å; E151-M155 HydrophobicContact CB-SD 4.17Å; E151-M155 WeakPolarHBondContact O-CB 3.32Å; E151-M155 WeakPolarHBondContact O-CG 3.26Å; E151-M155 PolarHBondContact O-N 3.28Å
152L92.5Very high93.3Very high104 Ų104114.8 Ų114.855%0.54554%0.54SS..Hα-helixtrans-61.8-38.8178.4-73174.5000112.2T148 R150 R156T148-L152 HydrophobicContact CG2-CD1 3.78Å; T148-L152 HydrophobicContact CG2-CG 4.05Å; T148-L152 WeakPolarHBondContact O-CB 3.43Å; T148-L152 WeakPolarHBondContact O-CG 3.22Å; T148-L152 PolarHBondContact O-N 3.27Å; R150-L152 PolarHBondContact O-N 2.64Å; L152-R156 WeakPolarHBondContact O-CB 3.37Å; L152-R156 PolarHBondContact O-N 3.14Å
153D93.7Very high93Very high84 Ų84111 Ų11145%0.44955%0.547SS..Hα-helixtrans-64.5-40.5175.5-87.8-32.2000112.1R149 R150 E151 R156R149-D153 PolarHBondContact O-N 3.49Å; R149-D153 VanDerWaalsContact O-N 3.15Å; R150-D153 PolarHBondContact O-N 2.93Å; E151-D153 VanDerWaalsContact C-N 3.32Å; E151-D153 PolarHBondContact O-N 3.5Å; D153-R156 IonicContact OD1-NE 2.68Å; D153-R156 IonicContact OD1-NH2 3.74Å
154E95.1Very high92.4Very high88 Ų88109.3 Ų109.341%0.41155%0.546SS..Hα-helixtrans-69-48.1176.2-69.9-166.7-148.500112.5R150 E151 R156 V157 K158R150-E154 PolarHBondContact O-N 3.49Å; R150-E154 VanDerWaalsContact O-N 3.1Å; E151-E154 PolarHBondContact O-N 3.35Å; E154-R156 VanDerWaalsContact C-N 3.28Å; E154-R156 PolarHBondContact O-N 3.23Å; E154-V157 PolarHBondContact O-N 3.09Å; E154-V157 VanDerWaalsContact O-N 3.08Å; E154-K158 WeakPolarHBondContact O-CB 3.42Å; E154-K158 WeakPolarHBondContact O-CG 3.26Å; E154-K158 PolarHBondContact O-N 3.16Å; E154-K158 IonicContact OE2-NZ 2.64Å; E154-K158 PolarHBondContact OE2-NZ 3.19Å
155M94.4Very high91.9Very high61 Ų61110.3 Ų110.330%0.356%0.557SS.*Hα-helixtrans-61.5-38-179.5-68.1159.775.400111E151 V157 K158 D159E151-M155 HydrophobicContact CB-SD 4.17Å; E151-M155 WeakPolarHBondContact O-CB 3.32Å; E151-M155 WeakPolarHBondContact O-CG 3.26Å; E151-M155 PolarHBondContact O-N 3.28Å; M155-V157 PolarHBondContact O-N 3.28Å; M155-K158 PolarHBondContact O-N 3.47Å; M155-D159 HydrophobicContact CB-CB 4.42Å; M155-D159 VanDerWaalsContact O-CB 3.26Å; M155-D159 WeakPolarHBondContact O-CB 3.13Å; M155-D159 PolarHBondContact O-N 3Å
156R92.6Very high91.3Very high187 Ų187106.8 Ų106.871%0.70655%0.55SS*.Hα-helixtrans-59.6-29.1176.9-178173.163.290.9-1.1113L152 D153 E154L152-R156 WeakPolarHBondContact O-CB 3.37Å; L152-R156 PolarHBondContact O-N 3.14Å; D153-R156 IonicContact OD1-NE 2.68Å; D153-R156 IonicContact OD1-NH2 3.74Å; E154-R156 VanDerWaalsContact C-N 3.28Å; E154-R156 PolarHBondContact O-N 3.23Å
157V94.8Very high89.9Confident114 Ų114103.1 Ų103.169%0.69153%0.534SS*.Hα-helixtrans-91.3-37.3180178.30000111.7E154 M155E154-V157 PolarHBondContact O-N 3.09Å; E154-V157 VanDerWaalsContact O-N 3.08Å; M155-V157 PolarHBondContact O-N 3.28Å
158K94.9Very high88.2Confident144 Ų144107.7 Ų107.763%0.62656%0.555SS**Hα-helixtrans-101.4-31.4-167.2-63.5174.4-175.1169.40114.3E154 M155E154-K158 WeakPolarHBondContact O-CB 3.42Å; E154-K158 WeakPolarHBondContact O-CG 3.26Å; E154-K158 PolarHBondContact O-N 3.16Å; E154-K158 IonicContact OE2-NZ 2.64Å; E154-K158 PolarHBondContact OE2-NZ 3.19Å; M155-K158 PolarHBondContact O-N 3.47Å
159D93.1Very high86.1Confident69 Ų69113 Ų11337%0.36958%0.581SS.*SBendtrans-91152.4-169.6-70.510.6000112.3M155 K162M155-D159 HydrophobicContact CB-CB 4.42Å; M155-D159 VanDerWaalsContact O-CB 3.26Å; M155-D159 WeakPolarHBondContact O-CB 3.13Å; M155-D159 PolarHBondContact O-N 3Å; D159-K162 IonicContact OD2-NZ 3.43Å; D159-K162 PolarHBondContact OD2-NZ 3.03Å
160P94.1Very high85.8Confident108 Ų108111 Ų11170%0.70158%0.582SS**PPolyproline II helixtrans-66.6159.6168.230.2-35.6000111.6K162P160-K162 PolarHBondContact O-N 3.18Å
161V90.9Very high85.3Confident153 Ų153109.4 Ų109.493%0.92758%0.584SS**PPolyproline II helixtrans-55.8130.9173.5178.60000110
162K90.5Very high84.9Confident130 Ų130110.5 Ų110.557%0.56559%0.593SS**  trans-147.8167.2-177.264.2-169.2-179.9-170.80111.6D159 P160D159-K162 IonicContact OD2-NZ 3.43Å; D159-K162 PolarHBondContact OD2-NZ 3.03Å; P160-K162 PolarHBondContact O-N 3.18Å
163G87.6Confident84.4Confident69 Ų69110.9 Ų110.971%0.71160%0.596SS**SBendtrans95.3-156.817900000113.4
164M81.8Confident83.9Confident108 Ų108112.6 Ų112.653%0.53261%0.606SS.*PPolyproline II helixtrans-73.8130.4-176-69.1-175.1-71.500111.5L118L118-M164 HydrophobicContact CD1-CE 3.93Å
165V83.6Confident83.1Confident107 Ų107114.2 Ų114.265%0.64862%0.618SS**PPolyproline II helixtrans-92.5138.3165.1-1730000108.7K50 R117 L167K50-V165 PolarHBondContact NZ-O 2.86Å; R117-V165 PolarHBondContact NH1-O 3.17Å; R117-V165 PolarHBondContact NH2-O 3.36Å; V165-L167 PolarHBondContact O-N 2.98Å
166A78.6Confident82.3Confident54 Ų54118 Ų11845%0.44664%0.641SS.*PPolyproline II helixtrans-50.4140.8171.100000110F110F110-A166 HydrophobicContact CZ-CB 4Å
167L64.6Low81.5Confident46 Ų46112.7 Ų112.724%0.24164%0.636CS.*PPolyproline II helixtrans-77.6120.5169.2-75.7157.7000106.9E48 K50 V165 D169E48-L167 HydrophobicContact CG-CD1 3.79Å; K50-L167 HydrophobicContact CD-CD2 3.63Å; K50-L167 HydrophobicContact CD-CG 4.4Å; K50-L167 VanDerWaalsContact CE-CG 3.43Å; V165-L167 PolarHBondContact O-N 2.98Å; L167-D169 PolarHBondContact O-N 3.37Å
168E56.7Low80.4Confident191 Ų191112.6 Ų112.689%0.89363%0.632SS**PPolyproline II helixtrans-70.4123.6161.1-66.5-178.1169.500106.3
169D48.6Very low79.1Confident172 Ų172109.7 Ų109.792%0.9263%0.632SS**  trans-64.30170.9-86.9-25000109.7K113 L167K113-D169 VanDerWaalsContact NZ-CG 3.33Å; K113-D169 IonicContact NZ-OD1 2.89Å; K113-D169 PolarHBondContact NZ-OD1 2.86Å; K113-D169 IonicContact NZ-OD2 2.68Å; K113-D169 PolarHBondContact NZ-OD2 2.88Å; L167-D169 PolarHBondContact O-N 3.37Å

Retrieved 169 of 169 residues in 165.2 ms (Link to these results)

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