X5J5R3_MOUSE Loading...

IgG1 heavy chain VDJ region

AlphaFold DB , UniProt , Accession X5J5R3, Species MOUSE (Mus musculus, Mouse), Gene Ighv1-62, Length 115 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
1A80.8Confident94.5Very high118 Ų11877.9 Ų77.998%0.97546%0.46SS*.  0143.8000000107.9S110A1-S110 CarbonylContact C-O 3.56Å; A1-S110 WeakPolarHBondContact CA-O 3.25Å
2E89.4Confident94.8Very high73 Ų7371.9 Ų71.934%0.34142%0.424SS..EExtended strand (participates in β ladder)trans-127.7127.6-174.3-164.2168.115900109.9V4 V10 S110 V111 T112E2-V4 HydrophobicContact CG-CG1 3.99Å; E2-V10 HydrophobicContact CG-CG2 4.42Å; E2-V10 WeakPolarHBondContact OE1-CG2 3.46Å; E2-V10 WeakPolarHBondContact OE2-CG2 3.4Å; E2-S110 PolarHBondContact N-O 3.32Å; E2-V111 CarbonylContact O-C 3.59Å; E2-V111 WeakPolarHBondContact O-CA 3.35Å; E2-T112 PolarHBondContact O-N 3.49Å
3L95.1Very high95Very high125 Ų12572.3 Ų72.365%0.65443%0.433SS*.EExtended strand (participates in β ladder)trans-108.4120.9177.6-178.466000108.2T112 S114L3-T112 WeakPolarHBondContact CA-O 3.49Å; L3-T112 HydrophobicContact CD1-CG2 3.85Å; L3-S114 WeakPolarHBondContact CD1-OG 3.41Å
4V96.1Very high95.1Very high18 Ų1868.3 Ų68.311%0.10941%0.41CS..EExtended strand (participates in β ladder)trans-134.8154.3-173.3-71.10000111.1E2 A8 L78 V111 T112 V113 S114E2-V4 HydrophobicContact CG-CG1 3.99Å; V4-A8 HydrophobicContact CB-CB 4.17Å; V4-L78 HydrophobicContact CG2-CD1 3.58Å; V4-V111 HydrophobicContact CG2-CG1 4.09Å; V4-T112 WeakPolarHBondContact CG2-O 3.5Å; V4-T112 PolarHBondContact N-O 2.92Å; V4-V113 HydrophobicContact CG2-CB 4.44Å; V4-V113 HydrophobicContact CG2-CG2 3.9Å; V4-V113 VanDerWaalsContact O-CA 3.32Å; V4-V113 WeakPolarHBondContact O-CA 3.28Å; V4-S114 PolarHBondContact O-N 2.64Å
5K96.3Very high95.2Very high148 Ų14874.2 Ų74.264%0.64343%0.428SS*.  trans-81153175.1-63.7-172.7177.9-174.90110.9G7 A8K5-G7 PolarHBondContact O-N 3.02Å; K5-A8 WeakPolarHBondContact O-CB 3.3Å; K5-A8 PolarHBondContact O-N 3.26Å; K5-A8 VanDerWaalsContact O-N 3.13Å
6P97.3Very high95.1Very high76 Ų7670.3 Ų70.349%0.49441%0.407SS..THydrogen-bonded Turntrans-52.6139.9169.5-25.234.2000111.9A8 L78 V113P6-A8 VanDerWaalsContact C-N 3.27Å; P6-A8 PolarHBondContact O-N 3.24Å; P6-L78 CarbonylContact C-O 3.56Å; P6-L78 WeakPolarHBondContact CA-O 3.33Å; P6-V113 HydrophobicContact CB-CG1 4.44Å; P6-V113 HydrophobicContact CG-CG1 4.2Å
7G96Very high95Very high53 Ų5372.1 Ų72.155%0.54643%0.425SS..THydrogen-bonded Turntrans83.7-12.4-176.100000114.9K5 L78K5-G7 PolarHBondContact O-N 3.02Å; G7-L78 PolarHBondContact N-O 3Å
8A96.6Very high94.7Very high34 Ų3473 Ų7328%0.28145%0.452SS..  trans-68.4166.1176.200000112.2V4 K5 P6 S77 L78V4-A8 HydrophobicContact CB-CB 4.17Å; K5-A8 WeakPolarHBondContact O-CB 3.3Å; K5-A8 PolarHBondContact O-N 3.26Å; K5-A8 VanDerWaalsContact O-N 3.13Å; P6-A8 VanDerWaalsContact C-N 3.27Å; P6-A8 PolarHBondContact O-N 3.24Å; A8-S77 PolarHBondContact O-N 3.09Å; A8-L78 WeakPolarHBondContact O-CB 3.43Å; A8-L78 WeakPolarHBondContact O-CG 3.28Å; A8-L78 PolarHBondContact O-N 2.97Å
9S97.1Very high94.4Very high64 Ų6472.2 Ų72.245%0.44844%0.44SS..  trans-118.4145.4171.3-55.80000109.8L75 S76S9-L75 CarbonylContact C-O 3.52Å; S9-L75 WeakPolarHBondContact CA-O 3.29Å; S9-L75 WeakPolarHBondContact CB-O 3.47Å; S9-S76 WeakPolarHBondContact OG-CA 3.39Å
10V97.2Very high94.3Very high4 Ų473.1 Ų73.12%0.02445%0.446CS..EExtended strand (participates in β ladder)trans-123.6146.6177.360.30000110E2 L12 Q74 L75 L78 V111E2-V10 HydrophobicContact CG-CG2 4.42Å; E2-V10 WeakPolarHBondContact OE1-CG2 3.46Å; E2-V10 WeakPolarHBondContact OE2-CG2 3.4Å; V10-L12 HydrophobicContact CG2-CD2 3.71Å; V10-L12 HydrophobicContact CG2-CG 4.21Å; V10-Q74 CarbonylContact O-C 3.53Å; V10-Q74 VanDerWaalsContact O-CA 3.28Å; V10-Q74 WeakPolarHBondContact O-CA 3.43Å; V10-L75 HydrophobicContact CG1-CB 3.81Å; V10-L75 HydrophobicContact CG1-CD1 4.07Å; V10-L75 HydrophobicContact CG1-CG 4.37Å; V10-L75 PolarHBondContact N-O 2.88Å; V10-L75 PolarHBondContact O-N 2.83Å; V10-L78 HydrophobicContact CB-CD1 4.23Å; V10-L78 HydrophobicContact CG1-CD1 3.75Å; V10-V111 HydrophobicContact CG1-CG1 4.5Å
11R97.6Very high94.2Very high144 Ų14470 Ų7054%0.54343%0.426SS..EExtended strand (participates in β ladder)trans-118.6108.3171.5-173.2177.2-179.1178.11.2110.4Y72R11-Y72 HydrophobicContact CG-CD1 4.25Å
12L97.9Very high94.9Very high6 Ų666.9 Ų66.93%0.03140%0.395CS..EExtended strand (participates in β ladder)trans-88.1147.4175.1-56.1-177.8000110.3V10 W28 Y72 M73 Y86 T109 V111V10-L12 HydrophobicContact CG2-CD2 3.71Å; V10-L12 HydrophobicContact CG2-CG 4.21Å; L12-W28 HydrophobicContact CB-CH2 3.93Å; L12-W28 HydrophobicContact CB-CZ3 3.82Å; L12-W28 HydrophobicContact CD1-CZ3 4.4Å; L12-Y72 CarbonylContact O-C 3.57Å; L12-Y72 WeakPolarHBondContact O-CA 3.27Å; L12-M73 HydrophobicContact CD1-CE 3.74Å; L12-M73 PolarHBondContact N-O 2.85Å; L12-M73 PolarHBondContact O-N 2.92Å; L12-Y86 VanDerWaalsContact CD1-CB 3.46Å; L12-Y86 HydrophobicContact CD1-CD1 4.43Å; L12-Y86 HydrophobicContact CD1-CD2 4.15Å; L12-Y86 HydrophobicContact CD1-CG 3.77Å; L12-T109 HydrophobicContact CD2-CG2 3.97Å; L12-V111 HydrophobicContact CD1-CG2 4.26Å; L12-V111 HydrophobicContact CD2-CG2 3.98Å
13S97.5Very high95Very high77 Ų7767 Ų6754%0.53840%0.404SS..EExtended strand (participates in β ladder)trans-124.9148.4178.466.50000111.4A71 Y72S13-A71 CarbonylContact C-O 3.53Å; S13-A71 WeakPolarHBondContact CA-O 3.39Å; S13-Y72 VanDerWaalsContact CB-CE1 3.44Å
14C97.1Very high94.7Very high16 Ų1663 Ų6311%0.10838%0.38CS..EExtended strand (participates in β ladder)trans-137.3105.6175.5-179.10000108.9W28 T70 A71 C88C14-W28 HydrophobicContact CB-CH2 3.94Å; C14-W28 HydrophobicContact CB-CZ2 4.01Å; C14-T70 WeakPolarHBondContact O-CA 3.22Å; C14-A71 PolarHBondContact N-O 2.81Å; C14-A71 PolarHBondContact O-N 3.13Å; C14-C88 HydrophobicContact CB-CB 3.4Å; C14-C88 VanDerWaalsContact CB-CB 3.4Å; C14-C88 WeakPolarHBondContact CB-SG 3.41Å; C14-C88 WeakPolarHBondContact SG-CB 3.37Å; C14-C88 CovalentContact SG-SG 2.02Å; C14-C88 PolarHBondContact SG-SG 3.13Å
15K96.5Very high94.6Very high157 Ų15764.1 Ų64.168%0.68338%0.383SS*.EExtended strand (participates in β ladder)trans-90.9122.3-178.9-172.8174.5-177178.30110.1T70K15-T70 HydrophobicContact CB-CG2 4.48Å
16A93.8Very high94.6Very high12 Ų1257.3 Ų57.310%0.09935%0.353CS..  trans-75145.8174.500000111.3Y19 F21 S69A16-Y19 HydrophobicContact CB-CE1 3.87Å; A16-Y19 HydrophobicContact CB-CE2 4.13Å; A16-Y19 VanDerWaalsContact CB-CZ 3.49Å; A16-Y19 VanDerWaalsContact CB-OH 3.26Å; A16-Y19 WeakPolarHBondContact CB-OH 3.5Å; A16-F21 HydrophobicContact CB-CB 3.99Å; A16-F21 HydrophobicContact CB-CD2 3.35Å; A16-F21 HydrophobicContact CB-CE2 4.07Å; A16-F21 HydrophobicContact CB-CG 3.92Å; A16-S69 WeakPolarHBondContact CB-O 3.46Å; A16-S69 PolarHBondContact N-O 2.83Å
17S92.1Very high94.6Very high100 Ų10054 Ų5470%0.69933%0.331SS*.  trans-147.5145.7174.261.50000110.3Y19S17-Y19 WeakPolarHBondContact O-CD1 3.46Å; S17-Y19 PolarHBondContact O-N 2.96Å
18G90.2Very high94.7Very high89 Ų8951.7 Ų51.792%0.91831%0.306SS*.SBendtrans78.710.5175.800000116.3
19Y88.6Confident94.8Very high58 Ų5850.2 Ų50.223%0.22729%0.294CS..SBendtrans-156.6165.7174.664.5-84.5000112.2A16 S17 F21 Y24 M26 R90A16-Y19 HydrophobicContact CB-CE1 3.87Å; A16-Y19 HydrophobicContact CB-CE2 4.13Å; A16-Y19 VanDerWaalsContact CB-CZ 3.49Å; A16-Y19 VanDerWaalsContact CB-OH 3.26Å; A16-Y19 WeakPolarHBondContact CB-OH 3.5Å; S17-Y19 WeakPolarHBondContact O-CD1 3.46Å; S17-Y19 PolarHBondContact O-N 2.96Å; Y19-F21 HydrophobicContact CE2-CD2 4.47Å; Y19-F21 PolarHBondContact O-N 2.96Å; Y19-Y24 AromaticContact CD2-CD2 3.48Å; Y19-Y24 HydrophobicContact CD2-CD2 3.48Å; Y19-Y24 VanDerWaalsContact CD2-CD2 3.48Å; Y19-Y24 AromaticContact CD2-CE2 3.67Å; Y19-Y24 HydrophobicContact CD2-CE2 3.67Å; Y19-Y24 HydrophobicContact CD2-CG 4.44Å; Y19-Y24 AromaticContact CE2-CD2 3.82Å; Y19-Y24 HydrophobicContact CE2-CD2 3.82Å; Y19-Y24 HydrophobicContact CE2-CE2 4.43Å; Y19-Y24 HydrophobicContact CE2-CG 4.44Å; Y19-Y24 HydrophobicContact CG-CE2 4.35Å; Y19-M26 WeakPolarHBondContact OH-CE 3.42Å; Y19-R90 VanDerWaalsContact CE2-CD 3.46Å; Y19-R90 HydrophobicContact CE2-CG 4.12Å; Y19-R90 VanDerWaalsContact CZ-CD 3.44Å
20T92.8Very high94.8Very high90 Ų9047.2 Ų47.255%0.55227%0.273SS*.  trans-69.4100.8172-53.90000110.1T22 S23 Y24T20-T22 PolarHBondContact O-N 3.09Å; T20-T22 VanDerWaalsContact O-N 3.13Å; T20-S23 WeakPolarHBondContact CB-OG 3.36Å; T20-S23 WeakPolarHBondContact CG2-OG 3.33Å; T20-S23 WeakPolarHBondContact O-CB 3.5Å; T20-S23 PolarHBondContact O-N 3.21Å; T20-Y24 WeakPolarHBondContact O-CD2 3.34Å
21F93.4Very high94.8Very high7 Ų750.1 Ų50.13%0.03129%0.286CS..G310 helixtrans-53.4-36.4-174.2176.3-125.4000114.1A16 Y19 S23 M26 P45 V64 S69 A71A16-F21 HydrophobicContact CB-CB 3.99Å; A16-F21 HydrophobicContact CB-CD2 3.35Å; A16-F21 HydrophobicContact CB-CE2 4.07Å; A16-F21 HydrophobicContact CB-CG 3.92Å; Y19-F21 HydrophobicContact CE2-CD2 4.47Å; Y19-F21 PolarHBondContact O-N 2.96Å; F21-S23 PolarHBondContact O-N 3.12Å; F21-M26 HydrophobicContact CE2-CE 4.12Å; F21-P45 HydrophobicContact CD1-CB 3.85Å; F21-P45 HydrophobicContact CD1-CG 4.42Å; F21-P45 HydrophobicContact CD2-CB 4.49Å; F21-P45 HydrophobicContact CD2-CG 4.21Å; F21-P45 HydrophobicContact CE1-CB 3.53Å; F21-P45 HydrophobicContact CE1-CG 4.03Å; F21-P45 HydrophobicContact CE2-CB 4.2Å; F21-P45 HydrophobicContact CE2-CG 3.77Å; F21-P45 HydrophobicContact CG-CB 4.34Å; F21-P45 HydrophobicContact CZ-CB 3.72Å; F21-P45 HydrophobicContact CZ-CG 3.68Å; F21-V64 HydrophobicContact CE1-CB 4.42Å; F21-V64 HydrophobicContact CE1-CG1 4.43Å; F21-V64 HydrophobicContact CZ-CG1 4.16Å; F21-S69 VanDerWaalsContact CD1-CA 3.48Å; F21-A71 HydrophobicContact CE2-CB 4.39Å; F21-A71 HydrophobicContact CZ-CB 4.01Å
22T94.1Very high94.8Very high54 Ų5446 Ų4633%0.33127%0.27SS..G310 helixtrans-75-7.9-178.752.80000114.6T20 S46 K66T20-T22 PolarHBondContact O-N 3.09Å; T20-T22 VanDerWaalsContact O-N 3.13Å; T22-S46 WeakPolarHBondContact O-CB 3.39Å; T22-K66 HydrophobicContact CG2-CD 4.48Å
23S91.3Very high94.5Very high75 Ų7551.4 Ų51.452%0.52431%0.306SS..G310 helixtrans-86.9-4.7-177.9-59.70000114.3T20 F21T20-S23 WeakPolarHBondContact CB-OG 3.36Å; T20-S23 WeakPolarHBondContact CG2-OG 3.33Å; T20-S23 WeakPolarHBondContact O-CB 3.5Å; T20-S23 PolarHBondContact O-N 3.21Å; F21-S23 PolarHBondContact O-N 3.12Å
24Y90.4Very high94.3Very high40 Ų4052.3 Ų52.316%0.15733%0.327CS..SBendtrans-138.7145.9-171.1-58.1-95.1000111.4Y19 T20 P45 R90 E91 L93Y19-Y24 AromaticContact CD2-CD2 3.48Å; Y19-Y24 HydrophobicContact CD2-CD2 3.48Å; Y19-Y24 VanDerWaalsContact CD2-CD2 3.48Å; Y19-Y24 AromaticContact CD2-CE2 3.67Å; Y19-Y24 HydrophobicContact CD2-CE2 3.67Å; Y19-Y24 HydrophobicContact CD2-CG 4.44Å; Y19-Y24 AromaticContact CE2-CD2 3.82Å; Y19-Y24 HydrophobicContact CE2-CD2 3.82Å; Y19-Y24 HydrophobicContact CE2-CE2 4.43Å; Y19-Y24 HydrophobicContact CE2-CG 4.44Å; Y19-Y24 HydrophobicContact CG-CE2 4.35Å; T20-Y24 WeakPolarHBondContact O-CD2 3.34Å; Y24-P45 WeakPolarHBondContact O-CD 3.43Å; Y24-P45 WeakPolarHBondContact O-CG 3.49Å; Y24-R90 HydrophobicContact CD1-CG 4.19Å; Y24-R90 HydrophobicContact CG-CG 3.95Å; Y24-E91 VanDerWaalsContact CD1-O 3.25Å; Y24-E91 WeakPolarHBondContact CD1-O 3.48Å; Y24-L93 HydrophobicContact CD1-CG 4.29Å; Y24-L93 HydrophobicContact CE1-CD1 3.51Å; Y24-L93 HydrophobicContact CE1-CD2 4.32Å; Y24-L93 HydrophobicContact CE1-CG 3.53Å; Y24-L93 WeakPolarHBondContact OH-CD1 3.4Å
25W94Very high94.1Very high42 Ų4256.2 Ų56.216%0.15934%0.344CS..  trans-70.6147.5167.8-68.673.2000111E42 N44 R49 E91W25-E42 HydrophobicContact CE3-CB 4.05Å; W25-E42 HydrophobicContact CE3-CG 3.53Å; W25-E42 HydrophobicContact CZ3-CG 3.73Å; W25-N44 HydrophobicContact CD2-CB 3.67Å; W25-N44 HydrophobicContact CE3-CB 3.76Å; W25-N44 HydrophobicContact CG-CB 4.36Å; W25-N44 HydrophobicContact CH2-CB 3.91Å; W25-N44 HydrophobicContact CZ2-CB 3.79Å; W25-N44 HydrophobicContact CZ3-CB 3.87Å; W25-N44 PolarHBondContact NE1-ND2 2.85Å; W25-R49 HydrophobicContact CH2-CB 4.13Å; W25-R49 HydrophobicContact CH2-CG 3.88Å; W25-R49 WeakPolarHBondContact CZ3-O 3.13Å; W25-E91 HydrophobicContact CB-CB 4.03Å; W25-E91 PolarHBondContact O-N 3.02Å
26M96.2Very high94Very high5 Ų551.4 Ų51.43%0.02534%0.339CS..EExtended strand (participates in β ladder)trans-112.5117.7174-173.659.76200109.1Y19 F21 E42 I43 A71 C88 R90Y19-M26 WeakPolarHBondContact OH-CE 3.42Å; F21-M26 HydrophobicContact CE2-CE 4.12Å; M26-E42 CarbonylContact O-C 3.39Å; M26-E42 WeakPolarHBondContact O-CA 3.39Å; M26-I43 HydrophobicContact CB-CG2 4.16Å; M26-I43 PolarHBondContact N-O 3.47Å; M26-I43 PolarHBondContact O-N 2.94Å; M26-A71 HydrophobicContact CB-CB 4.16Å; M26-A71 HydrophobicContact CG-CB 3.65Å; M26-C88 HydrophobicContact SD-CB 3.87Å; M26-R90 HydrophobicContact CE-CB 4.47Å
27H97.1Very high94.1Very high6 Ų655.4 Ų55.43%0.02836%0.358CS..EExtended strand (participates in β ladder)trans-97.3151.9179-49.9-95000110.6W39 G41 E42 C88 A89 E91 M102H27-W39 AromaticContact ND1-NE1 3.57Å; H27-G41 CarbonylContact C-O 3.46Å; H27-G41 WeakPolarHBondContact CA-O 3.43Å; H27-E42 HydrophobicContact CB-CB 4.46Å; H27-E42 IonicContact CE1-OE2 3.54Å; H27-E42 PolarHBondContact CE1-OE2 2.91Å; H27-E42 WeakPolarHBondContact ND1-CB 3.09Å; H27-E42 IonicContact ND1-OE2 2.82Å; H27-E42 PolarHBondContact ND1-OE2 2.84Å; H27-C88 CarbonylContact O-C 3.6Å; H27-C88 VanDerWaalsContact O-CA 3.25Å; H27-C88 WeakPolarHBondContact O-CA 3.5Å; H27-A89 PolarHBondContact CD2-O 2.8Å; H27-A89 PolarHBondContact N-O 2.81Å; H27-A89 PolarHBondContact O-N 2.88Å; H27-E91 WeakPolarHBondContact NE2-CB 3.32Å; H27-M102 HydrophobicContact CB-CE 3.84Å; H27-M102 HydrophobicContact CB-SD 4.08Å
28W98.1Very high94.3Very high5 Ų552.4 Ų52.42%0.01933%0.333CS..EExtended strand (participates in β ladder)trans-120.3136.3172.8-70.689.7000110L12 C14 I40 G41 L62 A71 M73 Y87 C88L12-W28 HydrophobicContact CB-CH2 3.93Å; L12-W28 HydrophobicContact CB-CZ3 3.82Å; L12-W28 HydrophobicContact CD1-CZ3 4.4Å; C14-W28 HydrophobicContact CB-CH2 3.94Å; C14-W28 HydrophobicContact CB-CZ2 4.01Å; W28-I40 HydrophobicContact CB-CB 4.19Å; W28-I40 HydrophobicContact CB-CD1 4.31Å; W28-I40 WeakPolarHBondContact O-CB 3.44Å; W28-I40 PolarHBondContact O-N 2.66Å; W28-G41 PolarHBondContact N-O 3.04Å; W28-L62 VanDerWaalsContact CD1-CD2 3.47Å; W28-L62 HydrophobicContact CG-CD2 4.03Å; W28-A71 HydrophobicContact CZ2-CB 4.4Å; W28-M73 HydrophobicContact CB-SD 3.85Å; W28-M73 HydrophobicContact CD2-CB 3.59Å; W28-M73 HydrophobicContact CD2-CE 4.26Å; W28-M73 HydrophobicContact CD2-CG 4.42Å; W28-M73 HydrophobicContact CD2-SD 4.09Å; W28-M73 HydrophobicContact CE3-CB 3.86Å; W28-M73 HydrophobicContact CE3-CE 3.71Å; W28-M73 HydrophobicContact CE3-SD 4.15Å; W28-M73 HydrophobicContact CG-CB 4.09Å; W28-M73 HydrophobicContact CG-SD 3.98Å; W28-M73 HydrophobicContact CH2-CB 4.09Å; W28-M73 HydrophobicContact CZ2-CB 3.85Å; W28-M73 HydrophobicContact CZ3-CB 4.1Å; W28-M73 HydrophobicContact CZ3-CE 4.24Å; W28-Y87 WeakPolarHBondContact CA-O 3.48Å; W28-C88 HydrophobicContact CD2-CB 4.44Å; W28-C88 HydrophobicContact CE3-CB 4.29Å; W28-C88 HydrophobicContact CH2-CB 4.38Å; W28-C88 HydrophobicContact CZ2-CB 4.5Å; W28-C88 HydrophobicContact CZ3-CB 4.27Å
29V97.9Very high94.6Very high4 Ų451.8 Ų51.82%0.02430%0.303CS..EExtended strand (participates in β ladder)trans-138.5137.2-172.1-176.80000109.6L37 E38 Y86 Y87 M102 W105V29-L37 HydrophobicContact CG1-CB 3.78Å; V29-L37 HydrophobicContact CG1-CD2 3.95Å; V29-L37 HydrophobicContact CG1-CG 4.34Å; V29-E38 CarbonylContact C-O 3.47Å; V29-E38 WeakPolarHBondContact CA-O 3.24Å; V29-E38 WeakPolarHBondContact CG1-O 3.36Å; V29-Y86 CarbonylContact O-C 3.54Å; V29-Y86 WeakPolarHBondContact O-CA 3.19Å; V29-Y87 PolarHBondContact N-O 3.31Å; V29-Y87 PolarHBondContact O-N 3.11Å; V29-M102 HydrophobicContact CG2-CE 4.43Å; V29-M102 HydrophobicContact CG2-SD 4.01Å; V29-W105 HydrophobicContact CB-CH2 4.1Å; V29-W105 HydrophobicContact CB-CZ3 3.82Å; V29-W105 HydrophobicContact CG1-CH2 4.04Å; V29-W105 HydrophobicContact CG1-CZ3 3.98Å; V29-W105 HydrophobicContact CG2-CH2 3.73Å; V29-W105 HydrophobicContact CG2-CZ3 3.85Å
30K97.4Very high95.1Very high1 Ų149 Ų490%0.00429%0.293CS..EExtended strand (participates in β ladder)trans-104.5141.4176-179.2179.9179.4179.20109.9E38 I40 F56 E81 D82 A84 Y86K30-E38 HydrophobicContact CB-CB 4.36Å; K30-E38 PolarHBondContact N-O 3.43Å; K30-E38 PolarHBondContact O-N 2.92Å; K30-I40 HydrophobicContact CB-CD1 4.01Å; K30-I40 HydrophobicContact CB-CG1 4.18Å; K30-F56 HydrophobicContact CD-CE1 3.95Å; K30-F56 HydrophobicContact CD-CZ 4.12Å; K30-E81 PolarHBondContact NZ-O 2.92Å; K30-D82 IonicContact NZ-OD1 3.79Å; K30-A84 HydrophobicContact CD-CB 4.23Å; K30-A84 HydrophobicContact CG-CB 3.56Å; K30-Y86 HydrophobicContact CB-CD1 4.12Å; K30-Y86 HydrophobicContact CB-CE1 3.88Å; K30-Y86 HydrophobicContact CD-CE1 3.95Å; K30-Y86 WeakPolarHBondContact CE-OH 3.37Å; K30-Y86 HydrophobicContact CG-CD1 4.3Å; K30-Y86 HydrophobicContact CG-CE1 3.74Å
31Q97.8Very high95.3Very high65 Ų6544.8 Ų44.830%0.30427%0.266SS..EExtended strand (participates in β ladder)trans-133.2115.8170.5-168.4-178.129.400110.3L37 A84 V85 Y87Q31-L37 HydrophobicContact CB-CD2 3.9Å; Q31-L37 HydrophobicContact CG-CD2 4.01Å; Q31-A84 WeakPolarHBondContact O-CA 3.43Å; Q31-A84 VanDerWaalsContact O-CB 3.25Å; Q31-A84 WeakPolarHBondContact O-CB 3.31Å; Q31-V85 PolarHBondContact N-O 3.13Å; Q31-V85 PolarHBondContact O-N 2.88Å; Q31-Y87 HydrophobicContact CB-CD2 4.42Å; Q31-Y87 HydrophobicContact CB-CE2 3.71Å; Q31-Y87 PolarHBondContact OE1-OH 2.9Å
32R95.8Very high95.5Very high56 Ų5645.8 Ų45.821%0.21127%0.271CS..  trans-83.5152170.1-62.4-166.2-175.2107.4-8.4110.6G34 Q35 E38 E81 A84R32-G34 PolarHBondContact O-N 3.03Å; R32-Q35 HydrophobicContact CB-CB 4.02Å; R32-Q35 HydrophobicContact CB-CG 4.01Å; R32-Q35 VanDerWaalsContact NH1-OE1 3.12Å; R32-Q35 PolarHBondContact O-N 2.89Å; R32-E38 IonicContact CZ-OE1 2.55Å; R32-E38 IonicContact NH1-OE1 3.09Å; R32-E38 PolarHBondContact NH1-OE1 3.48Å; R32-E38 VanDerWaalsContact NH1-OE1 3.09Å; R32-E81 PolarHBondContact NE-O 2.89Å; R32-E81 PolarHBondContact NH2-O 2.95Å; R32-E81 VanDerWaalsContact NH2-O 3.12Å; R32-A84 HydrophobicContact CG-CB 4.29Å
33P92.3Very high95.6Very high121 Ų12143.4 Ų43.479%0.78626%0.256SS*.THydrogen-bonded Turntrans-52.6126.5172.5-25.534.7000111.4Q35P33-Q35 PolarHBondContact O-N 2.81Å
34G93.3Very high95.9Very high95 Ų9540.8 Ų40.898%0.97924%0.236SC*.THydrogen-bonded Turntrans72.34.2-179.800000115.9R32R32-G34 PolarHBondContact O-N 3.03Å
35Q94.1Very high96.2Very high98 Ų9838.9 Ų38.946%0.45823%0.229SC..SBendtrans-111.1161.9176.3-59.2-171.1-3.600111.8R32 P33R32-Q35 HydrophobicContact CB-CB 4.02Å; R32-Q35 HydrophobicContact CB-CG 4.01Å; R32-Q35 VanDerWaalsContact NH1-OE1 3.12Å; R32-Q35 PolarHBondContact O-N 2.89Å; P33-Q35 PolarHBondContact O-N 2.81Å
36G94.1Very high96.2Very high57 Ų5739.3 Ų39.359%0.58824%0.238SC*.  trans-68.5175.9172.600000113.1
37L95.7Very high96.2Very high96 Ų9644 Ų4450%0.50326%0.264SS..EExtended strand (participates in β ladder)trans-73.3129.9174.4-64.1175.1000110.5V29 Q31 Y87 W105V29-L37 HydrophobicContact CG1-CB 3.78Å; V29-L37 HydrophobicContact CG1-CD2 3.95Å; V29-L37 HydrophobicContact CG1-CG 4.34Å; Q31-L37 HydrophobicContact CB-CD2 3.9Å; Q31-L37 HydrophobicContact CG-CD2 4.01Å; L37-Y87 HydrophobicContact CD2-CE2 4.47Å; L37-W105 HydrophobicContact CD1-CH2 3.81Å; L37-W105 HydrophobicContact CD1-CZ2 4.41Å; L37-W105 HydrophobicContact CD1-CZ3 4.29Å
38E96.8Very high96.2Very high37 Ų3745.3 Ų45.317%0.17328%0.279CS..EExtended strand (participates in β ladder)trans-110.3114.2174.9-64.2-171-9600109.6V29 K30 R32 I40 F56V29-E38 CarbonylContact C-O 3.47Å; V29-E38 WeakPolarHBondContact CA-O 3.24Å; V29-E38 WeakPolarHBondContact CG1-O 3.36Å; K30-E38 HydrophobicContact CB-CB 4.36Å; K30-E38 PolarHBondContact N-O 3.43Å; K30-E38 PolarHBondContact O-N 2.92Å; R32-E38 IonicContact CZ-OE1 2.55Å; R32-E38 IonicContact NH1-OE1 3.09Å; R32-E38 PolarHBondContact NH1-OE1 3.48Å; R32-E38 VanDerWaalsContact NH1-OE1 3.09Å; E38-I40 PolarHBondContact O-N 3.1Å; E38-F56 HydrophobicContact CB-CE2 4.48Å; E38-F56 HydrophobicContact CB-CZ 4.36Å
39W96.7Very high96.1Very high76 Ų7652.2 Ų52.229%0.28831%0.305SS..EExtended strand (participates in β ladder)trans-71.3127.7175.7-178.274.4000111H27 G41 E42 N51 N53 M102H27-W39 AromaticContact ND1-NE1 3.57Å; W39-G41 VanDerWaalsContact CZ2-C 3.45Å; W39-G41 VanDerWaalsContact CZ2-CA 3.42Å; W39-G41 PolarHBondContact NE1-O 2.81Å; W39-E42 HydrophobicContact CZ2-CB 3.99Å; W39-E42 HydrophobicContact CZ2-CG 3.78Å; W39-N51 HydrophobicContact CH2-CB 4.28Å; W39-N53 HydrophobicContact CE3-CB 3.8Å; W39-N53 HydrophobicContact CZ3-CB 4Å; W39-N53 VanDerWaalsContact O-CB 3.24Å; W39-N53 WeakPolarHBondContact O-CB 3.01Å; W39-N53 PolarHBondContact O-ND2 2.83Å; W39-M102 HydrophobicContact CG-CE 4.48Å
40I97.9Very high96.1Very high0 Ų054.3 Ų54.30%032%0.318CS..EExtended strand (participates in β ladder)trans-92.1-48.5-177.9-59.9175.8000110.2W28 K30 E38 N53 F56 A60 M73 Y86W28-I40 HydrophobicContact CB-CB 4.19Å; W28-I40 HydrophobicContact CB-CD1 4.31Å; W28-I40 WeakPolarHBondContact O-CB 3.44Å; W28-I40 PolarHBondContact O-N 2.66Å; K30-I40 HydrophobicContact CB-CD1 4.01Å; K30-I40 HydrophobicContact CB-CG1 4.18Å; E38-I40 PolarHBondContact O-N 3.1Å; I40-N53 PolarHBondContact O-N 3.22Å; I40-F56 HydrophobicContact CB-CD2 4.34Å; I40-F56 HydrophobicContact CB-CG 4.26Å; I40-F56 HydrophobicContact CG1-CD1 4.22Å; I40-F56 HydrophobicContact CG1-CD2 4.3Å; I40-F56 HydrophobicContact CG1-CE1 4.25Å; I40-F56 HydrophobicContact CG1-CE2 4.32Å; I40-F56 HydrophobicContact CG1-CG 4.25Å; I40-F56 HydrophobicContact CG1-CZ 4.3Å; I40-F56 HydrophobicContact CG2-CB 3.68Å; I40-F56 HydrophobicContact CG2-CD1 4.23Å; I40-F56 HydrophobicContact CG2-CD2 4.4Å; I40-F56 HydrophobicContact CG2-CG 3.87Å; I40-A60 HydrophobicContact CG2-CB 3.74Å; I40-M73 HydrophobicContact CD1-CE 3.89Å; I40-M73 HydrophobicContact CD1-SD 3.62Å; I40-M73 HydrophobicContact CG2-SD 3.92Å; I40-Y86 HydrophobicContact CD1-CD1 3.78Å; I40-Y86 HydrophobicContact CD1-CE1 3.9Å
41G97.2Very high96.1Very high0 Ų057 Ų570%033%0.332CS..EExtended strand (participates in β ladder)trans168-179-171.900000111.8H27 W28 W39 N51H27-G41 CarbonylContact C-O 3.46Å; H27-G41 WeakPolarHBondContact CA-O 3.43Å; W28-G41 PolarHBondContact N-O 3.04Å; W39-G41 VanDerWaalsContact CZ2-C 3.45Å; W39-G41 VanDerWaalsContact CZ2-CA 3.42Å; W39-G41 PolarHBondContact NE1-O 2.81Å; G41-N51 CarbonylContact C-O 3.58Å; G41-N51 WeakPolarHBondContact CA-O 3.2Å
42E97Very high96Very high29 Ų2956.2 Ų56.214%0.13633%0.327CS..EExtended strand (participates in β ladder)trans-146.2155.418064.9-169.1-164.800111.4W25 M26 H27 W39 T50 N51W25-E42 HydrophobicContact CE3-CB 4.05Å; W25-E42 HydrophobicContact CE3-CG 3.53Å; W25-E42 HydrophobicContact CZ3-CG 3.73Å; M26-E42 CarbonylContact O-C 3.39Å; M26-E42 WeakPolarHBondContact O-CA 3.39Å; H27-E42 HydrophobicContact CB-CB 4.46Å; H27-E42 IonicContact CE1-OE2 3.54Å; H27-E42 PolarHBondContact CE1-OE2 2.91Å; H27-E42 WeakPolarHBondContact ND1-CB 3.09Å; H27-E42 IonicContact ND1-OE2 2.82Å; H27-E42 PolarHBondContact ND1-OE2 2.84Å; W39-E42 HydrophobicContact CZ2-CB 3.99Å; W39-E42 HydrophobicContact CZ2-CG 3.78Å; E42-T50 VanDerWaalsContact O-CA 3.25Å; E42-T50 WeakPolarHBondContact O-CA 3.44Å; E42-N51 HydrophobicContact CG-CB 3.89Å; E42-N51 PolarHBondContact N-O 2.9Å; E42-N51 PolarHBondContact O-N 3.43Å; E42-N51 PolarHBondContact OE1-ND2 2.9Å
43I97.6Very high96.1Very high3 Ų355.9 Ų55.92%0.01533%0.329CS..EExtended strand (participates in β ladder)trans-133.4134.3175.3-173.7158.1000110.1M26 P45 R49 T50 L62 V64M26-I43 HydrophobicContact CB-CG2 4.16Å; M26-I43 PolarHBondContact N-O 3.47Å; M26-I43 PolarHBondContact O-N 2.94Å; I43-P45 VanDerWaalsContact O-CD 3.29Å; I43-P45 WeakPolarHBondContact O-CD 2.9Å; I43-R49 CarbonylContact C-O 3.55Å; I43-R49 WeakPolarHBondContact CA-O 3.13Å; I43-T50 HydrophobicContact CB-CG2 3.94Å; I43-T50 HydrophobicContact CD1-CG2 3.67Å; I43-T50 HydrophobicContact CG1-CG2 3.76Å; I43-L62 HydrophobicContact CB-CB 4.11Å; I43-L62 HydrophobicContact CB-CD1 4.37Å; I43-L62 HydrophobicContact CD1-CB 4.12Å; I43-L62 HydrophobicContact CG2-CB 4.41Å; I43-V64 HydrophobicContact CB-CG1 4.5Å; I43-V64 HydrophobicContact CD1-CB 4.5Å; I43-V64 HydrophobicContact CD1-CG1 3.78Å; I43-V64 HydrophobicContact CD1-CG2 4.28Å; I43-V64 HydrophobicContact CG1-CG1 3.9Å; I43-V64 HydrophobicContact CG2-CG1 3.8Å
44N96.3Very high96.3Very high20 Ų2056.4 Ų56.411%0.10732%0.321CS..  trans-85.4111.4170.8-173-33.8000109.2W25 S46 N47 G48 R49W25-N44 HydrophobicContact CD2-CB 3.67Å; W25-N44 HydrophobicContact CE3-CB 3.76Å; W25-N44 HydrophobicContact CG-CB 4.36Å; W25-N44 HydrophobicContact CH2-CB 3.91Å; W25-N44 HydrophobicContact CZ2-CB 3.79Å; W25-N44 HydrophobicContact CZ3-CB 3.87Å; W25-N44 PolarHBondContact NE1-ND2 2.85Å; N44-S46 PolarHBondContact O-N 2.82Å; N44-S46 VanDerWaalsContact OD1-CB 3.29Å; N44-S46 WeakPolarHBondContact OD1-CB 3.25Å; N44-S46 PolarHBondContact OD1-N 2.76Å; N44-S46 PolarHBondContact OD1-OG 2.95Å; N44-N47 WeakPolarHBondContact CB-OD1 3.25Å; N44-N47 PolarHBondContact O-N 2.91Å; N44-G48 VanDerWaalsContact O-CA 3.3Å; N44-G48 WeakPolarHBondContact O-CA 3.16Å; N44-G48 PolarHBondContact O-N 2.55Å; N44-R49 HydrophobicContact CB-CB 4.33Å; N44-R49 PolarHBondContact N-O 2.78Å
45P96.4Very high96.3Very high0 Ų059.1 Ų59.10%031%0.306CS..THydrogen-bonded Turntrans-69.2-14.6-177.4-16.431.8000114F21 Y24 I43 V64 K66F21-P45 HydrophobicContact CD1-CB 3.85Å; F21-P45 HydrophobicContact CD1-CG 4.42Å; F21-P45 HydrophobicContact CD2-CB 4.49Å; F21-P45 HydrophobicContact CD2-CG 4.21Å; F21-P45 HydrophobicContact CE1-CB 3.53Å; F21-P45 HydrophobicContact CE1-CG 4.03Å; F21-P45 HydrophobicContact CE2-CB 4.2Å; F21-P45 HydrophobicContact CE2-CG 3.77Å; F21-P45 HydrophobicContact CG-CB 4.34Å; F21-P45 HydrophobicContact CZ-CB 3.72Å; F21-P45 HydrophobicContact CZ-CG 3.68Å; Y24-P45 WeakPolarHBondContact O-CD 3.43Å; Y24-P45 WeakPolarHBondContact O-CG 3.49Å; I43-P45 VanDerWaalsContact O-CD 3.29Å; I43-P45 WeakPolarHBondContact O-CD 2.9Å; P45-V64 HydrophobicContact CB-CB 4.47Å; P45-V64 HydrophobicContact CB-CG1 4.03Å; P45-V64 HydrophobicContact CG-CG1 4.25Å; P45-K66 WeakPolarHBondContact O-CE 3.14Å
46S95.6Very high96.4Very high51 Ų5155 Ų5536%0.35729%0.287SS..THydrogen-bonded Turntrans-71-42.3176.870.80000112.8T22 N44 K66T22-S46 WeakPolarHBondContact O-CB 3.39Å; N44-S46 PolarHBondContact O-N 2.82Å; N44-S46 VanDerWaalsContact OD1-CB 3.29Å; N44-S46 WeakPolarHBondContact OD1-CB 3.25Å; N44-S46 PolarHBondContact OD1-N 2.76Å; N44-S46 PolarHBondContact OD1-OG 2.95Å; S46-K66 PolarHBondContact O-NZ 3.18Å
47N95.7Very high96.4Very high104 Ų10457.7 Ų57.756%0.55628%0.282SS*.THydrogen-bonded Turntrans-130.5-0.9-170.761.920.2000113.9N44 R49N44-N47 WeakPolarHBondContact CB-OD1 3.25Å; N44-N47 PolarHBondContact O-N 2.91Å; N47-R49 PolarHBondContact O-N 3.36Å; N47-R49 VanDerWaalsContact OD1-CB 3.23Å; N47-R49 WeakPolarHBondContact OD1-CB 3.42Å; N47-R49 PolarHBondContact OD1-N 2.97Å
48G95.8Very high96.4Very high34 Ų3458.9 Ų58.935%0.35130%0.298SS..  trans74.58178.400000114.4N44 T50N44-G48 VanDerWaalsContact O-CA 3.3Å; N44-G48 WeakPolarHBondContact O-CA 3.16Å; N44-G48 PolarHBondContact O-N 2.55Å; G48-T50 PolarHBondContact O-N 3.49Å
49R97.2Very high96.3Very high150 Ų15059.1 Ų59.157%0.56630%0.299SS*.  trans-61.4133.9176.2-177.1176.4172.4178.8-0.4109.7W25 I43 N44 N47W25-R49 HydrophobicContact CH2-CB 4.13Å; W25-R49 HydrophobicContact CH2-CG 3.88Å; W25-R49 WeakPolarHBondContact CZ3-O 3.13Å; I43-R49 CarbonylContact C-O 3.55Å; I43-R49 WeakPolarHBondContact CA-O 3.13Å; N44-R49 HydrophobicContact CB-CB 4.33Å; N44-R49 PolarHBondContact N-O 2.78Å; N47-R49 PolarHBondContact O-N 3.36Å; N47-R49 VanDerWaalsContact OD1-CB 3.23Å; N47-R49 WeakPolarHBondContact OD1-CB 3.42Å; N47-R49 PolarHBondContact OD1-N 2.97Å
50T97.6Very high96.4Very high48 Ų4855.7 Ų55.729%0.29429%0.286SS..EExtended strand (participates in β ladder)trans-120.2145.417949.30000110.9E42 I43 G48 Y52 L62E42-T50 VanDerWaalsContact O-CA 3.25Å; E42-T50 WeakPolarHBondContact O-CA 3.44Å; I43-T50 HydrophobicContact CB-CG2 3.94Å; I43-T50 HydrophobicContact CD1-CG2 3.67Å; I43-T50 HydrophobicContact CG1-CG2 3.76Å; G48-T50 PolarHBondContact O-N 3.49Å; T50-Y52 HydrophobicContact CG2-CE2 4.36Å; T50-Y52 WeakPolarHBondContact OG1-CE2 3.4Å; T50-L62 HydrophobicContact CG2-CB 3.97Å
51N96.6Very high96.4Very high56 Ų5658.9 Ų58.930%0.29931%0.306SS..EExtended strand (participates in β ladder)trans-126.7146.2164.5-61-38.4000107.9W39 G41 E42W39-N51 HydrophobicContact CH2-CB 4.28Å; G41-N51 CarbonylContact C-O 3.58Å; G41-N51 WeakPolarHBondContact CA-O 3.2Å; E42-N51 HydrophobicContact CG-CB 3.89Å; E42-N51 PolarHBondContact N-O 2.9Å; E42-N51 PolarHBondContact O-N 3.43Å; E42-N51 PolarHBondContact OE1-ND2 2.9Å
52Y97.4Very high96.5Very high50 Ų5059.3 Ų59.320%0.19631%0.308CS..EExtended strand (participates in β ladder)trans-130152.2-176.7-67.5-89.6000110.7T50 K57 A60 L62T50-Y52 HydrophobicContact CG2-CE2 4.36Å; T50-Y52 WeakPolarHBondContact OG1-CE2 3.4Å; Y52-K57 HydrophobicContact CD2-CG 4.48Å; Y52-K57 HydrophobicContact CG-CG 4.37Å; Y52-A60 HydrophobicContact CE1-CB 4.38Å; Y52-A60 VanDerWaalsContact CE1-O 3.28Å; Y52-A60 WeakPolarHBondContact CE1-O 3.4Å; Y52-L62 HydrophobicContact CE1-CD1 3.97Å; Y52-L62 HydrophobicContact CE1-CG 3.67Å; Y52-L62 PolarHBondContact OH-N 2.88Å
53N96.6Very high96.5Very high48 Ų4860.6 Ų60.626%0.25732%0.318SS..  trans-73.4131.3155.1-178.4-24.4000108.5W39 I40 K55 F56 K57W39-N53 HydrophobicContact CE3-CB 3.8Å; W39-N53 HydrophobicContact CZ3-CB 4Å; W39-N53 VanDerWaalsContact O-CB 3.24Å; W39-N53 WeakPolarHBondContact O-CB 3.01Å; W39-N53 PolarHBondContact O-ND2 2.83Å; I40-N53 PolarHBondContact O-N 3.22Å; N53-K55 PolarHBondContact O-N 3.22Å; N53-K55 PolarHBondContact OD1-N 2.81Å; N53-K55 VanDerWaalsContact OD1-N 3.13Å; N53-F56 HydrophobicContact CB-CD2 4.02Å; N53-F56 PolarHBondContact O-N 3.19Å; N53-K57 PolarHBondContact O-N 3.05Å
54E96.1Very high96.5Very high132 Ų13262.2 Ų62.262%0.61733%0.328SS*.THydrogen-bonded Turntrans-55-30.1-176.8-69-60.714600112.8F56 K57E54-F56 PolarHBondContact O-N 2.82Å; E54-K57 IonicContact OE1-NZ 2.87Å; E54-K57 PolarHBondContact OE1-NZ 3.27Å; E54-K57 WeakPolarHBondContact OE2-CD 3.4Å; E54-K57 IonicContact OE2-NZ 2.88Å; E54-K57 PolarHBondContact OE2-NZ 3.35Å
55K94.3Very high96.6Very high153 Ų15363.8 Ų63.867%0.66534%0.337SS*.THydrogen-bonded Turntrans-59.8-29175.1-67.9-175.5-179.5-178.90114.2N53N53-K55 PolarHBondContact O-N 3.22Å; N53-K55 PolarHBondContact OD1-N 2.81Å; N53-K55 VanDerWaalsContact OD1-N 3.13Å
56F95.9Very high96.5Very high12 Ų1269.1 Ų69.15%0.05336%0.36CS..THydrogen-bonded Turntrans-111.8-7.5-172.7-62.4-83.7000113.4K30 E38 I40 N53 E54 S58 K59 A60K30-F56 HydrophobicContact CD-CE1 3.95Å; K30-F56 HydrophobicContact CD-CZ 4.12Å; E38-F56 HydrophobicContact CB-CE2 4.48Å; E38-F56 HydrophobicContact CB-CZ 4.36Å; I40-F56 HydrophobicContact CB-CD2 4.34Å; I40-F56 HydrophobicContact CB-CG 4.26Å; I40-F56 HydrophobicContact CG1-CD1 4.22Å; I40-F56 HydrophobicContact CG1-CD2 4.3Å; I40-F56 HydrophobicContact CG1-CE1 4.25Å; I40-F56 HydrophobicContact CG1-CE2 4.32Å; I40-F56 HydrophobicContact CG1-CG 4.25Å; I40-F56 HydrophobicContact CG1-CZ 4.3Å; I40-F56 HydrophobicContact CG2-CB 3.68Å; I40-F56 HydrophobicContact CG2-CD1 4.23Å; I40-F56 HydrophobicContact CG2-CD2 4.4Å; I40-F56 HydrophobicContact CG2-CG 3.87Å; N53-F56 HydrophobicContact CB-CD2 4.02Å; N53-F56 PolarHBondContact O-N 3.19Å; E54-F56 PolarHBondContact O-N 2.82Å; F56-S58 VanDerWaalsContact C-N 3.25Å; F56-S58 PolarHBondContact O-N 3.1Å; F56-K59 PolarHBondContact O-N 2.85Å; F56-A60 HydrophobicContact CB-CB 4.4Å; F56-A60 PolarHBondContact O-N 2.84Å
57K94.3Very high96.5Very high112 Ų11271.9 Ų71.949%0.48738%0.379SS..THydrogen-bonded Turntrans-58.8-31.9-173.1-167.8177.4-171.6173.80114.3Y52 N53 E54Y52-K57 HydrophobicContact CD2-CG 4.48Å; Y52-K57 HydrophobicContact CG-CG 4.37Å; N53-K57 PolarHBondContact O-N 3.05Å; E54-K57 IonicContact OE1-NZ 2.87Å; E54-K57 PolarHBondContact OE1-NZ 3.27Å; E54-K57 WeakPolarHBondContact OE2-CD 3.4Å; E54-K57 IonicContact OE2-NZ 2.88Å; E54-K57 PolarHBondContact OE2-NZ 3.35Å
58S94.9Very high96.5Very high121 Ų12168.7 Ų68.785%0.84637%0.365SS*.THydrogen-bonded Turntrans-85.8-11.5175.658.70000113.8F56F56-S58 VanDerWaalsContact C-N 3.25Å; F56-S58 PolarHBondContact O-N 3.1Å
59K95.8Very high96.6Very high43 Ų4369 Ų6919%0.18736%0.362CS..THydrogen-bonded Turntrans-112.8-32.5-168.3-158.9167-165.3171.80113.6F56 L75 S76 D82F56-K59 PolarHBondContact O-N 2.85Å; K59-L75 WeakPolarHBondContact O-CA 3.17Å; K59-S76 WeakPolarHBondContact CG-O 3.39Å; K59-S76 PolarHBondContact O-N 2.79Å; K59-D82 WeakPolarHBondContact CE-OD1 3.48Å; K59-D82 WeakPolarHBondContact CE-OD2 3.38Å; K59-D82 IonicContact NZ-OD1 2.81Å; K59-D82 PolarHBondContact NZ-OD1 2.85Å; K59-D82 IonicContact NZ-OD2 3.27Å; K59-D82 PolarHBondContact NZ-OD2 3.39Å
60A97.8Very high96.6Very high3 Ų362.2 Ų62.23%0.02534%0.337CS..EExtended strand (participates in β ladder)trans-108.6133.4-177.500000111I40 Y52 F56 M73 Q74 L75I40-A60 HydrophobicContact CG2-CB 3.74Å; Y52-A60 HydrophobicContact CE1-CB 4.38Å; Y52-A60 VanDerWaalsContact CE1-O 3.28Å; Y52-A60 WeakPolarHBondContact CE1-O 3.4Å; F56-A60 HydrophobicContact CB-CB 4.4Å; F56-A60 PolarHBondContact O-N 2.84Å; A60-M73 HydrophobicContact CB-CG 4.31Å; A60-M73 HydrophobicContact CB-SD 4.29Å; A60-Q74 CarbonylContact C-O 3.53Å; A60-Q74 WeakPolarHBondContact CA-O 3.2Å; A60-L75 HydrophobicContact CB-CD2 3.92Å
61T98.4Very high96.6Very high67 Ų6760 Ų6041%0.41132%0.323SS..EExtended strand (participates in β ladder)trans-117.9119.5169.7-58.70000109.1T63 M73 Q74T61-T63 HydrophobicContact CG2-CG2 4.36Å; T61-M73 WeakPolarHBondContact O-CA 3.25Å; T61-Q74 PolarHBondContact N-O 3.18Å; T61-Q74 PolarHBondContact O-N 2.84Å
62L98.6Very high96.7Very high9 Ų959.4 Ų59.45%0.04732%0.317CS..EExtended strand (participates in β ladder)trans-96.5133.1178.5-53.3-176000110.9W28 I43 T50 Y52 Y72 M73W28-L62 VanDerWaalsContact CD1-CD2 3.47Å; W28-L62 HydrophobicContact CG-CD2 4.03Å; I43-L62 HydrophobicContact CB-CB 4.11Å; I43-L62 HydrophobicContact CB-CD1 4.37Å; I43-L62 HydrophobicContact CD1-CB 4.12Å; I43-L62 HydrophobicContact CG2-CB 4.41Å; T50-L62 HydrophobicContact CG2-CB 3.97Å; Y52-L62 HydrophobicContact CE1-CD1 3.97Å; Y52-L62 HydrophobicContact CE1-CG 3.67Å; Y52-L62 PolarHBondContact OH-N 2.88Å; L62-Y72 WeakPolarHBondContact CA-O 2.95Å; L62-M73 HydrophobicContact CD2-CB 3.68Å; L62-M73 HydrophobicContact CD2-CG 3.63Å; L62-M73 HydrophobicContact CD2-SD 4.19Å
63T98.4Very high96.8Very high56 Ų5657 Ų5734%0.34431%0.308SS..EExtended strand (participates in β ladder)trans-139.5163.5176.257.70000110.9T61 Y72T61-T63 HydrophobicContact CG2-CG2 4.36Å; T63-Y72 PolarHBondContact N-O 2.85Å; T63-Y72 PolarHBondContact O-N 2.79Å
64V97.8Very high96.8Very high37 Ų3758.5 Ų58.522%0.22431%0.313CS..EExtended strand (participates in β ladder)trans-134.3142.6177.2-70.30000110.6F21 I43 P45 T70 A71F21-V64 HydrophobicContact CE1-CB 4.42Å; F21-V64 HydrophobicContact CE1-CG1 4.43Å; F21-V64 HydrophobicContact CZ-CG1 4.16Å; I43-V64 HydrophobicContact CB-CG1 4.5Å; I43-V64 HydrophobicContact CD1-CB 4.5Å; I43-V64 HydrophobicContact CD1-CG1 3.78Å; I43-V64 HydrophobicContact CD1-CG2 4.28Å; I43-V64 HydrophobicContact CG1-CG1 3.9Å; I43-V64 HydrophobicContact CG2-CG1 3.8Å; P45-V64 HydrophobicContact CB-CB 4.47Å; P45-V64 HydrophobicContact CB-CG1 4.03Å; P45-V64 HydrophobicContact CG-CG1 4.25Å; V64-T70 WeakPolarHBondContact CA-O 2.98Å; V64-A71 HydrophobicContact CG1-CB 4.25Å
65D97.1Very high96.9Very high54 Ų5452.3 Ų52.329%0.28928%0.284SS..EExtended strand (participates in β ladder)trans-112.9108.9163.9174.99.5000108.4S67 S68 S69 T70 Y72D65-S67 VanDerWaalsContact C-N 3.31Å; D65-S67 WeakPolarHBondContact OD1-CB 3.35Å; D65-S67 PolarHBondContact OD1-N 2.78Å; D65-S67 PolarHBondContact OD1-OG 3.42Å; D65-S67 PolarHBondContact OD2-OG 2.72Å; D65-S68 WeakPolarHBondContact CB-OG 3.11Å; D65-S68 PolarHBondContact OD1-N 2.87Å; D65-S68 VanDerWaalsContact OD2-CB 3.28Å; D65-S68 WeakPolarHBondContact OD2-CB 3.15Å; D65-S68 PolarHBondContact OD2-OG 2.87Å; D65-S69 WeakPolarHBondContact O-CA 3.28Å; D65-S69 PolarHBondContact O-N 2.88Å; D65-S69 VanDerWaalsContact O-N 3.11Å; D65-T70 PolarHBondContact N-O 2.92Å; D65-T70 PolarHBondContact O-N 2.86Å; D65-Y72 HydrophobicContact CB-CE2 3.9Å
66K95.2Very high97Very high112 Ų11246.6 Ų46.649%0.48726%0.264SS..THydrogen-bonded Turntrans-69.8-31.4-178.8-57.3-176.9-168.6-173.60111.8T22 P45 S46 S69T22-K66 HydrophobicContact CG2-CD 4.48Å; P45-K66 WeakPolarHBondContact O-CE 3.14Å; S46-K66 PolarHBondContact O-NZ 3.18Å; K66-S69 PolarHBondContact O-N 2.85Å
67S94.8Very high97.1Very high109 Ų10950 Ų5076%0.76229%0.289SS*.THydrogen-bonded Turntrans-67.8-40.2-176.172.10000111.4D65D65-S67 VanDerWaalsContact C-N 3.31Å; D65-S67 WeakPolarHBondContact OD1-CB 3.35Å; D65-S67 PolarHBondContact OD1-N 2.78Å; D65-S67 PolarHBondContact OD1-OG 3.42Å; D65-S67 PolarHBondContact OD2-OG 2.72Å
68S96.6Very high97.2Very high36 Ų3644.8 Ų44.825%0.25227%0.266SS..THydrogen-bonded Turntrans-92.6-2.1176.767.20000114D65 T70D65-S68 WeakPolarHBondContact CB-OG 3.11Å; D65-S68 PolarHBondContact OD1-N 2.87Å; D65-S68 VanDerWaalsContact OD2-CB 3.28Å; D65-S68 WeakPolarHBondContact OD2-CB 3.15Å; D65-S68 PolarHBondContact OD2-OG 2.87Å; S68-T70 VanDerWaalsContact C-N 3.3Å; S68-T70 PolarHBondContact O-N 2.89Å; S68-T70 PolarHBondContact O-OG1 3.31Å; S68-T70 WeakPolarHBondContact OG-CB 2.99Å; S68-T70 PolarHBondContact OG-OG1 3.37Å
69S96.8Very high97.2Very high41 Ų4141.7 Ų41.729%0.28724%0.243SC..THydrogen-bonded Turntrans53.944.4-172.7-63.40000113A16 F21 D65 K66A16-S69 WeakPolarHBondContact CB-O 3.46Å; A16-S69 PolarHBondContact N-O 2.83Å; F21-S69 VanDerWaalsContact CD1-CA 3.48Å; D65-S69 WeakPolarHBondContact O-CA 3.28Å; D65-S69 PolarHBondContact O-N 2.88Å; D65-S69 VanDerWaalsContact O-N 3.11Å; K66-S69 PolarHBondContact O-N 2.85Å
70T97.9Very high97.2Very high8 Ų843.7 Ų43.75%0.04926%0.262CS..EExtended strand (participates in β ladder)trans-120.9129.8-174-49.80000111.2C14 K15 V64 D65 S68 Y72C14-T70 WeakPolarHBondContact O-CA 3.22Å; K15-T70 HydrophobicContact CB-CG2 4.48Å; V64-T70 WeakPolarHBondContact CA-O 2.98Å; D65-T70 PolarHBondContact N-O 2.92Å; D65-T70 PolarHBondContact O-N 2.86Å; S68-T70 VanDerWaalsContact C-N 3.3Å; S68-T70 PolarHBondContact O-N 2.89Å; S68-T70 PolarHBondContact O-OG1 3.31Å; S68-T70 WeakPolarHBondContact OG-CB 2.99Å; S68-T70 PolarHBondContact OG-OG1 3.37Å; T70-Y72 HydrophobicContact CG2-CD1 4.35Å; T70-Y72 HydrophobicContact CG2-CD2 4.3Å; T70-Y72 HydrophobicContact CG2-CE1 3.77Å; T70-Y72 HydrophobicContact CG2-CE2 3.7Å
71A98Very high97Very high0 Ų049.8 Ų49.80%029%0.29CS..EExtended strand (participates in β ladder)trans-93.8147.5165.500000109.9S13 C14 F21 M26 W28 V64S13-A71 CarbonylContact C-O 3.53Å; S13-A71 WeakPolarHBondContact CA-O 3.39Å; C14-A71 PolarHBondContact N-O 2.81Å; C14-A71 PolarHBondContact O-N 3.13Å; F21-A71 HydrophobicContact CE2-CB 4.39Å; F21-A71 HydrophobicContact CZ-CB 4.01Å; M26-A71 HydrophobicContact CB-CB 4.16Å; M26-A71 HydrophobicContact CG-CB 3.65Å; W28-A71 HydrophobicContact CZ2-CB 4.4Å; V64-A71 HydrophobicContact CG1-CB 4.25Å
72Y98.4Very high96.9Very high45 Ų4546.8 Ų46.818%0.17627%0.271CS..EExtended strand (participates in β ladder)trans-129.3147.3176.6-57.1-91.5000111.2R11 L12 S13 L62 T63 D65 T70R11-Y72 HydrophobicContact CG-CD1 4.25Å; L12-Y72 CarbonylContact O-C 3.57Å; L12-Y72 WeakPolarHBondContact O-CA 3.27Å; S13-Y72 VanDerWaalsContact CB-CE1 3.44Å; L62-Y72 WeakPolarHBondContact CA-O 2.95Å; T63-Y72 PolarHBondContact N-O 2.85Å; T63-Y72 PolarHBondContact O-N 2.79Å; D65-Y72 HydrophobicContact CB-CE2 3.9Å; T70-Y72 HydrophobicContact CG2-CD1 4.35Å; T70-Y72 HydrophobicContact CG2-CD2 4.3Å; T70-Y72 HydrophobicContact CG2-CE1 3.77Å; T70-Y72 HydrophobicContact CG2-CE2 3.7Å
73M98.4Very high96.8Very high0 Ų048 Ų480%028%0.28CS..EExtended strand (participates in β ladder)trans-124.2121.5166.2177.3177.668.800108.6L12 W28 I40 A60 T61 L62 L75 Y86L12-M73 HydrophobicContact CD1-CE 3.74Å; L12-M73 PolarHBondContact N-O 2.85Å; L12-M73 PolarHBondContact O-N 2.92Å; W28-M73 HydrophobicContact CB-SD 3.85Å; W28-M73 HydrophobicContact CD2-CB 3.59Å; W28-M73 HydrophobicContact CD2-CE 4.26Å; W28-M73 HydrophobicContact CD2-CG 4.42Å; W28-M73 HydrophobicContact CD2-SD 4.09Å; W28-M73 HydrophobicContact CE3-CB 3.86Å; W28-M73 HydrophobicContact CE3-CE 3.71Å; W28-M73 HydrophobicContact CE3-SD 4.15Å; W28-M73 HydrophobicContact CG-CB 4.09Å; W28-M73 HydrophobicContact CG-SD 3.98Å; W28-M73 HydrophobicContact CH2-CB 4.09Å; W28-M73 HydrophobicContact CZ2-CB 3.85Å; W28-M73 HydrophobicContact CZ3-CB 4.1Å; W28-M73 HydrophobicContact CZ3-CE 4.24Å; I40-M73 HydrophobicContact CD1-CE 3.89Å; I40-M73 HydrophobicContact CD1-SD 3.62Å; I40-M73 HydrophobicContact CG2-SD 3.92Å; A60-M73 HydrophobicContact CB-CG 4.31Å; A60-M73 HydrophobicContact CB-SD 4.29Å; T61-M73 WeakPolarHBondContact O-CA 3.25Å; L62-M73 HydrophobicContact CD2-CB 3.68Å; L62-M73 HydrophobicContact CD2-CG 3.63Å; L62-M73 HydrophobicContact CD2-SD 4.19Å; M73-L75 HydrophobicContact CE-CD1 3.84Å; M73-L75 HydrophobicContact CE-CD2 4.15Å; M73-L75 HydrophobicContact CE-CG 3.94Å; M73-L75 HydrophobicContact CG-CD2 4.35Å; M73-L75 HydrophobicContact CG-CG 4.32Å; M73-L75 HydrophobicContact SD-CD2 4.02Å; M73-L75 HydrophobicContact SD-CG 4.32Å; M73-Y86 HydrophobicContact CE-CD1 3.64Å; M73-Y86 HydrophobicContact CE-CE1 4.24Å; M73-Y86 HydrophobicContact CE-CG 4.25Å
74Q98.3Very high96.8Very high79 Ų7945.6 Ų45.637%0.36927%0.266SS..EExtended strand (participates in β ladder)trans-96.7123.5168.8-179.4172.4-1400109V10 A60 T61V10-Q74 CarbonylContact O-C 3.53Å; V10-Q74 VanDerWaalsContact O-CA 3.28Å; V10-Q74 WeakPolarHBondContact O-CA 3.43Å; A60-Q74 CarbonylContact C-O 3.53Å; A60-Q74 WeakPolarHBondContact CA-O 3.2Å; T61-Q74 PolarHBondContact N-O 3.18Å; T61-Q74 PolarHBondContact O-N 2.84Å
75L97.6Very high96.8Very high1 Ų145.8 Ų45.81%0.00527%0.267CS..EExtended strand (participates in β ladder)trans-103.9129.5171.1-63.6166.3000108.6S9 V10 K59 A60 M73 L78 Y86S9-L75 CarbonylContact C-O 3.52Å; S9-L75 WeakPolarHBondContact CA-O 3.29Å; S9-L75 WeakPolarHBondContact CB-O 3.47Å; V10-L75 HydrophobicContact CG1-CB 3.81Å; V10-L75 HydrophobicContact CG1-CD1 4.07Å; V10-L75 HydrophobicContact CG1-CG 4.37Å; V10-L75 PolarHBondContact N-O 2.88Å; V10-L75 PolarHBondContact O-N 2.83Å; K59-L75 WeakPolarHBondContact O-CA 3.17Å; A60-L75 HydrophobicContact CB-CD2 3.92Å; M73-L75 HydrophobicContact CE-CD1 3.84Å; M73-L75 HydrophobicContact CE-CD2 4.15Å; M73-L75 HydrophobicContact CE-CG 3.94Å; M73-L75 HydrophobicContact CG-CD2 4.35Å; M73-L75 HydrophobicContact CG-CG 4.32Å; M73-L75 HydrophobicContact SD-CD2 4.02Å; M73-L75 HydrophobicContact SD-CG 4.32Å; L75-L78 HydrophobicContact CB-CD2 3.76Å; L75-L78 HydrophobicContact CD1-CD2 4.3Å; L75-Y86 HydrophobicContact CD1-CD1 4.11Å; L75-Y86 HydrophobicContact CD1-CE1 3.55Å; L75-Y86 HydrophobicContact CD1-CE2 4.18Å
76S97.1Very high96.9Very high34 Ų3443.4 Ų43.424%0.23825%0.254CS..  trans-110.5154.8-177-58.20000111.7S9 K59 L78S9-S76 WeakPolarHBondContact OG-CA 3.39Å; K59-S76 WeakPolarHBondContact CG-O 3.39Å; K59-S76 PolarHBondContact O-N 2.79Å; S76-L78 PolarHBondContact O-N 2.02Å
77S96.1Very high97Very high84 Ų8440.1 Ų40.159%0.58724%0.239SC*.SBendtrans51.552.9173.2-55.20000112.8A8A8-S77 PolarHBondContact O-N 3.09Å
78L96.6Very high97.1Very high1 Ų135.7 Ų35.71%0.00521%0.208CC..  trans-64.2142-174.1-70.6176.2000112.7V4 P6 G7 A8 V10 L75 S76 D82 V111 V113V4-L78 HydrophobicContact CG2-CD1 3.58Å; P6-L78 CarbonylContact C-O 3.56Å; P6-L78 WeakPolarHBondContact CA-O 3.33Å; G7-L78 PolarHBondContact N-O 3Å; A8-L78 WeakPolarHBondContact O-CB 3.43Å; A8-L78 WeakPolarHBondContact O-CG 3.28Å; A8-L78 PolarHBondContact O-N 2.97Å; V10-L78 HydrophobicContact CB-CD1 4.23Å; V10-L78 HydrophobicContact CG1-CD1 3.75Å; L75-L78 HydrophobicContact CB-CD2 3.76Å; L75-L78 HydrophobicContact CD1-CD2 4.3Å; S76-L78 PolarHBondContact O-N 2.02Å; L78-D82 VanDerWaalsContact CA-OD2 3.31Å; L78-D82 WeakPolarHBondContact CA-OD2 3.25Å; L78-D82 HydrophobicContact CD2-CB 3.65Å; L78-V111 HydrophobicContact CD1-CG1 4.3Å; L78-V113 HydrophobicContact CB-CG1 4.2Å; L78-V113 HydrophobicContact CB-CG2 3.95Å; L78-V113 HydrophobicContact CD1-CG2 4.19Å
79T96.3Very high97.1Very high57 Ų5734 Ų3435%0.3520%0.196SC..  trans-121.1168.3174.1660000109.9E81 D82 V113T79-E81 PolarHBondContact O-N 2.83Å; T79-E81 VanDerWaalsContact O-N 3.11Å; T79-D82 PolarHBondContact N-OD2 2.84Å; T79-D82 WeakPolarHBondContact O-CB 3.48Å; T79-D82 PolarHBondContact O-N 2.87Å; T79-D82 PolarHBondContact OG1-OD2 2.79Å; T79-V113 WeakPolarHBondContact O-CB 3.44Å; T79-V113 WeakPolarHBondContact O-CG2 3.13Å
80S95Very high96.9Very high84 Ų8433.5 Ų33.559%0.58719%0.188SC*.G310 helixtrans-53-33176.451.30000112.8D82 S83S80-D82 PolarHBondContact O-N 2.99Å; S80-S83 VanDerWaalsContact O-CB 3.3Å; S80-S83 WeakPolarHBondContact O-CB 3.44Å; S80-S83 PolarHBondContact O-N 3.03Å; S80-S83 VanDerWaalsContact O-N 3.09Å; S80-S83 PolarHBondContact O-OG 3.41Å
81E93.6Very high96.4Very high131 Ų13134 Ų3461%0.61219%0.19SC*.G310 helixtrans-67-12.6177.3-59.9-175.9175.600114.6K30 R32 T79 S83K30-E81 PolarHBondContact NZ-O 2.92Å; R32-E81 PolarHBondContact NE-O 2.89Å; R32-E81 PolarHBondContact NH2-O 2.95Å; R32-E81 VanDerWaalsContact NH2-O 3.12Å; T79-E81 PolarHBondContact O-N 2.83Å; T79-E81 VanDerWaalsContact O-N 3.11Å; E81-S83 VanDerWaalsContact C-N 3.33Å
82D95.9Very high95.3Very high5 Ų534.4 Ų34.43%0.02719%0.193CC..G310 helixtrans-87.1-5173.7-57.4-48.8000113.5K30 K59 L78 T79 S80 A84 Y86 V113K30-D82 IonicContact NZ-OD1 3.79Å; K59-D82 WeakPolarHBondContact CE-OD1 3.48Å; K59-D82 WeakPolarHBondContact CE-OD2 3.38Å; K59-D82 IonicContact NZ-OD1 2.81Å; K59-D82 PolarHBondContact NZ-OD1 2.85Å; K59-D82 IonicContact NZ-OD2 3.27Å; K59-D82 PolarHBondContact NZ-OD2 3.39Å; L78-D82 VanDerWaalsContact CA-OD2 3.31Å; L78-D82 WeakPolarHBondContact CA-OD2 3.25Å; L78-D82 HydrophobicContact CD2-CB 3.65Å; T79-D82 PolarHBondContact N-OD2 2.84Å; T79-D82 WeakPolarHBondContact O-CB 3.48Å; T79-D82 PolarHBondContact O-N 2.87Å; T79-D82 PolarHBondContact OG1-OD2 2.79Å; S80-D82 PolarHBondContact O-N 2.99Å; D82-A84 PolarHBondContact O-N 3.47Å; D82-A84 VanDerWaalsContact O-N 3.1Å; D82-Y86 WeakPolarHBondContact O-CE2 3.26Å; D82-Y86 PolarHBondContact O-OH 3.01Å; D82-V113 HydrophobicContact CB-CG2 4.24Å
83S97.4Very high93.8Very high34 Ų3438.1 Ų38.124%0.23822%0.216CC..  trans-63113.7173.8-56.40000109.9S80 E81 V111 V113S80-S83 VanDerWaalsContact O-CB 3.3Å; S80-S83 WeakPolarHBondContact O-CB 3.44Å; S80-S83 PolarHBondContact O-N 3.03Å; S80-S83 VanDerWaalsContact O-N 3.09Å; S80-S83 PolarHBondContact O-OG 3.41Å; E81-S83 VanDerWaalsContact C-N 3.33Å; S83-V111 VanDerWaalsContact CA-O 3.27Å; S83-V111 WeakPolarHBondContact CA-O 3.47Å; S83-V113 PolarHBondContact OG-N 3.01Å
84A97.8Very high91.9Very high5 Ų544.1 Ų44.14%0.04125%0.247CC..EExtended strand (participates in β ladder)trans-168.8168.8-170.700000110.9K30 Q31 R32 D82 Y86 V111K30-A84 HydrophobicContact CD-CB 4.23Å; K30-A84 HydrophobicContact CG-CB 3.56Å; Q31-A84 WeakPolarHBondContact O-CA 3.43Å; Q31-A84 VanDerWaalsContact O-CB 3.25Å; Q31-A84 WeakPolarHBondContact O-CB 3.31Å; R32-A84 HydrophobicContact CG-CB 4.29Å; D82-A84 PolarHBondContact O-N 3.47Å; D82-A84 VanDerWaalsContact O-N 3.1Å; A84-Y86 HydrophobicContact CB-CD2 4.38Å; A84-Y86 HydrophobicContact CB-CE2 3.81Å; A84-V111 PolarHBondContact N-O 2.7Å; A84-V111 PolarHBondContact O-N 2.9Å
85V98.3Very high89.6Confident41 Ų4152 Ų5225%0.24827%0.274CS..EExtended strand (participates in β ladder)trans-90.6130161.1-171.20000108.5Q31 Y87Q31-V85 PolarHBondContact N-O 3.13Å; Q31-V85 PolarHBondContact O-N 2.88Å; V85-Y87 HydrophobicContact CB-CE2 3.85Å; V85-Y87 HydrophobicContact CG1-CD1 4.4Å; V85-Y87 HydrophobicContact CG1-CD2 4.32Å; V85-Y87 HydrophobicContact CG1-CE1 3.73Å; V85-Y87 HydrophobicContact CG1-CE2 3.66Å; V85-Y87 WeakPolarHBondContact CG1-OH 3.21Å
86Y98.3Very high87.4Confident4 Ų459 Ų592%0.01631%0.31CS..EExtended strand (participates in β ladder)trans-108.5126.9178.1-68.6-89.8000109.8L12 V29 K30 I40 M73 L75 D82 A84 G108 T109 V111L12-Y86 VanDerWaalsContact CD1-CB 3.46Å; L12-Y86 HydrophobicContact CD1-CD1 4.43Å; L12-Y86 HydrophobicContact CD1-CD2 4.15Å; L12-Y86 HydrophobicContact CD1-CG 3.77Å; V29-Y86 CarbonylContact O-C 3.54Å; V29-Y86 WeakPolarHBondContact O-CA 3.19Å; K30-Y86 HydrophobicContact CB-CD1 4.12Å; K30-Y86 HydrophobicContact CB-CE1 3.88Å; K30-Y86 HydrophobicContact CD-CE1 3.95Å; K30-Y86 WeakPolarHBondContact CE-OH 3.37Å; K30-Y86 HydrophobicContact CG-CD1 4.3Å; K30-Y86 HydrophobicContact CG-CE1 3.74Å; I40-Y86 HydrophobicContact CD1-CD1 3.78Å; I40-Y86 HydrophobicContact CD1-CE1 3.9Å; M73-Y86 HydrophobicContact CE-CD1 3.64Å; M73-Y86 HydrophobicContact CE-CE1 4.24Å; M73-Y86 HydrophobicContact CE-CG 4.25Å; L75-Y86 HydrophobicContact CD1-CD1 4.11Å; L75-Y86 HydrophobicContact CD1-CE1 3.55Å; L75-Y86 HydrophobicContact CD1-CE2 4.18Å; D82-Y86 WeakPolarHBondContact O-CE2 3.26Å; D82-Y86 PolarHBondContact O-OH 3.01Å; A84-Y86 HydrophobicContact CB-CD2 4.38Å; A84-Y86 HydrophobicContact CB-CE2 3.81Å; Y86-G108 CarbonylContact O-C 3.51Å; Y86-G108 VanDerWaalsContact O-CA 3.25Å; Y86-G108 WeakPolarHBondContact O-CA 3.3Å; Y86-T109 PolarHBondContact N-O 2.87Å; Y86-T109 PolarHBondContact O-N 2.61Å; Y86-V111 HydrophobicContact CD2-CB 3.99Å; Y86-V111 HydrophobicContact CD2-CG2 3.75Å; Y86-V111 HydrophobicContact CE2-CB 3.82Å; Y86-V111 HydrophobicContact CE2-CG2 4.01Å
87Y98.1Very high85.1Confident44 Ų4468.3 Ų68.317%0.17334%0.34CS..EExtended strand (participates in β ladder)trans-113.2145.6-179.6-55.2-88.3000109.9W28 V29 Q31 L37 V85 W105W28-Y87 WeakPolarHBondContact CA-O 3.48Å; V29-Y87 PolarHBondContact N-O 3.31Å; V29-Y87 PolarHBondContact O-N 3.11Å; Q31-Y87 HydrophobicContact CB-CD2 4.42Å; Q31-Y87 HydrophobicContact CB-CE2 3.71Å; Q31-Y87 PolarHBondContact OE1-OH 2.9Å; L37-Y87 HydrophobicContact CD2-CE2 4.47Å; V85-Y87 HydrophobicContact CB-CE2 3.85Å; V85-Y87 HydrophobicContact CG1-CD1 4.4Å; V85-Y87 HydrophobicContact CG1-CD2 4.32Å; V85-Y87 HydrophobicContact CG1-CE1 3.73Å; V85-Y87 HydrophobicContact CG1-CE2 3.66Å; V85-Y87 WeakPolarHBondContact CG1-OH 3.21Å; Y87-W105 HydrophobicContact CG-CE3 4.16Å; Y87-W105 HydrophobicContact CG-CZ3 4.34Å
88C96.9Very high83Confident15 Ų1570 Ų7010%0.10135%0.352CS..EExtended strand (participates in β ladder)trans-99.6147.6157.361.90000109.1C14 M26 H27 W28 G106C14-C88 HydrophobicContact CB-CB 3.4Å; C14-C88 VanDerWaalsContact CB-CB 3.4Å; C14-C88 WeakPolarHBondContact CB-SG 3.41Å; C14-C88 WeakPolarHBondContact SG-CB 3.37Å; C14-C88 CovalentContact SG-SG 2.02Å; C14-C88 PolarHBondContact SG-SG 3.13Å; M26-C88 HydrophobicContact SD-CB 3.87Å; H27-C88 CarbonylContact O-C 3.6Å; H27-C88 VanDerWaalsContact O-CA 3.25Å; H27-C88 WeakPolarHBondContact O-CA 3.5Å; W28-C88 HydrophobicContact CD2-CB 4.44Å; W28-C88 HydrophobicContact CE3-CB 4.29Å; W28-C88 HydrophobicContact CH2-CB 4.38Å; W28-C88 HydrophobicContact CZ2-CB 4.5Å; W28-C88 HydrophobicContact CZ3-CB 4.27Å; C88-G106 PolarHBondContact O-N 3.11Å
89A95.6Very high80.9Confident1 Ų176.5 Ų76.51%0.00839%0.387CS..EExtended strand (participates in β ladder)trans-140.3141.1175.300000111.2H27 M102 Y104 W105H27-A89 PolarHBondContact CD2-O 2.8Å; H27-A89 PolarHBondContact N-O 2.81Å; H27-A89 PolarHBondContact O-N 2.88Å; A89-M102 HydrophobicContact CB-CB 3.88Å; A89-M102 HydrophobicContact CB-CG 4.05Å; A89-M102 HydrophobicContact CB-SD 3.93Å; A89-Y104 CarbonylContact C-O 3.6Å; A89-Y104 WeakPolarHBondContact CA-O 3.29Å; A89-W105 HydrophobicContact CB-CD2 3.69Å; A89-W105 HydrophobicContact CB-CE3 3.96Å; A89-W105 HydrophobicContact CB-CG 4.1Å; A89-W105 HydrophobicContact CB-CH2 4.37Å; A89-W105 HydrophobicContact CB-CZ2 4.13Å; A89-W105 HydrophobicContact CB-CZ3 4.29Å
90R92.7Very high79.3Confident30 Ų3082.3 Ų82.311%0.11340%0.404CS..EExtended strand (participates in β ladder)trans-88137.4176.4-167.3-165.775.9-170.84.1109.9Y19 Y24 M26 M102 D103 Y104Y19-R90 VanDerWaalsContact CE2-CD 3.46Å; Y19-R90 HydrophobicContact CE2-CG 4.12Å; Y19-R90 VanDerWaalsContact CZ-CD 3.44Å; Y24-R90 HydrophobicContact CD1-CG 4.19Å; Y24-R90 HydrophobicContact CG-CG 3.95Å; M26-R90 HydrophobicContact CE-CB 4.47Å; R90-M102 WeakPolarHBondContact O-CA 3.38Å; R90-D103 PolarHBondContact O-N 3.46Å; R90-Y104 PolarHBondContact N-O 2.93Å
91E87.1Confident78.2Confident20 Ų2080.4 Ų80.49%0.09339%0.393CS..EExtended strand (participates in β ladder)trans-60.6142.7168-159.2177.2-136.300112Y24 W25 H27 Y100Y24-E91 VanDerWaalsContact CD1-O 3.25Å; Y24-E91 WeakPolarHBondContact CD1-O 3.48Å; W25-E91 HydrophobicContact CB-CB 4.03Å; W25-E91 PolarHBondContact O-N 3.02Å; H27-E91 WeakPolarHBondContact NE2-CB 3.32Å; E91-Y100 HydrophobicContact CG-CD1 4.12Å; E91-Y100 HydrophobicContact CG-CG 4.28Å; E91-Y100 WeakPolarHBondContact OE1-CB 3.38Å; E91-Y100 WeakPolarHBondContact OE1-CD1 2.89Å
92G76.3Confident77.7Confident7 Ų776.7 Ų76.77%0.07238%0.376CS..PPolyproline II helixtrans-89.7150.4176.100000113.7A101 D103G92-A101 WeakPolarHBondContact CA-O 3.42Å; G92-A101 PolarHBondContact N-O 3.07Å; G92-D103 WeakPolarHBondContact CA-OD2 3.23Å
93L66.3Low77.1Confident124 Ų12479.4 Ų79.465%0.64939%0.391SS*.  trans-915.3177.3-78.8169.3000113.8Y24 R95Y24-L93 HydrophobicContact CD1-CG 4.29Å; Y24-L93 HydrophobicContact CE1-CD1 3.51Å; Y24-L93 HydrophobicContact CE1-CD2 4.32Å; Y24-L93 HydrophobicContact CE1-CG 3.53Å; Y24-L93 WeakPolarHBondContact OH-CD1 3.4Å; L93-R95 PolarHBondContact O-N 2.8Å
94L59.5Low76.7Confident126 Ų12684.8 Ų84.866%0.6641%0.407SS*.  trans-61.8105.3-173.3-72.2172.6000110.7L96L94-L96 PolarHBondContact O-N 3.36Å
95R49.5Very low76.5Confident245 Ų24589.6 Ų89.693%0.92542%0.424SS*.  trans-70.424.6-174.2-118.3-176.6175.5167.6-0.6114.2L93L93-R95 PolarHBondContact O-N 2.8Å
96L52.3Low76.4Confident148 Ų14888.9 Ų88.978%0.77543%0.425SS*.SBendtrans-105.485.5-179.3-63.1178.7000109.4L94L94-L96 PolarHBondContact O-N 3.36Å
97R47Very low76.3Confident228 Ų22897.6 Ų97.686%0.8647%0.466SS*.SBendtrans55.697.8156.7-57.8-173.9177.8-156.3-0.8116N99R97-N99 VanDerWaalsContact C-N 3.26Å; R97-N99 PolarHBondContact O-N 2.59Å
98S52.8Low76.2Confident120 Ų12096.8 Ų96.884%0.83947%0.471SS*.SBendtrans64.1-0.4151.8-54.10000119.7
99N53.2Low76.2Confident138 Ų13898.6 Ų98.674%0.73848%0.482SS*.  trans-125.6104.5175.9-68.2-32.4000110.5R97 A101R97-N99 VanDerWaalsContact C-N 3.26Å; R97-N99 PolarHBondContact O-N 2.59Å; N99-A101 PolarHBondContact O-N 3.42Å
100Y62Low76.3Confident178 Ų178100.7 Ų100.770%0.69850%0.496SS*.  trans-69.3108.2171.8-60.7-79.8000109.2E91E91-Y100 HydrophobicContact CG-CD1 4.12Å; E91-Y100 HydrophobicContact CG-CG 4.28Å; E91-Y100 WeakPolarHBondContact OE1-CB 3.38Å; E91-Y100 WeakPolarHBondContact OE1-CD1 2.89Å
101A70.9Confident76.5Confident44 Ų4499.2 Ų99.236%0.36449%0.491SS..  trans-80.6148.317800000110.8G92 N99 D103G92-A101 WeakPolarHBondContact CA-O 3.42Å; G92-A101 PolarHBondContact N-O 3.07Å; N99-A101 PolarHBondContact O-N 3.42Å; A101-D103 PolarHBondContact O-N 3.2Å
102M84.1Confident77Confident54 Ų54101 Ų10127%0.26650%0.503SS..EExtended strand (participates in β ladder)trans-8990.4171.8-68.3175.5-159.100108.9H27 V29 W39 A89 R90 W105H27-M102 HydrophobicContact CB-CE 3.84Å; H27-M102 HydrophobicContact CB-SD 4.08Å; V29-M102 HydrophobicContact CG2-CE 4.43Å; V29-M102 HydrophobicContact CG2-SD 4.01Å; W39-M102 HydrophobicContact CG-CE 4.48Å; A89-M102 HydrophobicContact CB-CB 3.88Å; A89-M102 HydrophobicContact CB-CG 4.05Å; A89-M102 HydrophobicContact CB-SD 3.93Å; R90-M102 WeakPolarHBondContact O-CA 3.38Å; M102-W105 HydrophobicContact CB-CZ2 3.72Å; M102-W105 HydrophobicContact CG-CZ2 4.29Å; M102-W105 PolarHBondContact O-NE1 2.95Å; M102-W105 HydrophobicContact SD-CH2 3.8Å; M102-W105 HydrophobicContact SD-CZ2 3.57Å; M102-W105 VanDerWaalsContact SD-CZ2 3.57Å
103D82.6Confident78Confident62 Ų62101.1 Ų101.133%0.33250%0.502SS..EExtended strand (participates in β ladder)trans-77.2-27-169.4-71.9-9.7000113.6R90 G92 A101R90-D103 PolarHBondContact O-N 3.46Å; G92-D103 WeakPolarHBondContact CA-OD2 3.23Å; A101-D103 PolarHBondContact O-N 3.2Å
104Y89.2Confident79.4Confident147 Ų14797.7 Ų97.758%0.57649%0.489SS*.EExtended strand (participates in β ladder)trans-132.6130.2-176.6-68.9-96.6000110.8A89 R90A89-Y104 CarbonylContact C-O 3.6Å; A89-Y104 WeakPolarHBondContact CA-O 3.29Å; R90-Y104 PolarHBondContact N-O 2.93Å
105W94.6Very high80.6Confident105 Ų10599.1 Ų99.140%0.39851%0.51SS..EExtended strand (participates in β ladder)trans-118.3139.8-176.7-69.271.5000111V29 L37 Y87 A89 M102V29-W105 HydrophobicContact CB-CH2 4.1Å; V29-W105 HydrophobicContact CB-CZ3 3.82Å; V29-W105 HydrophobicContact CG1-CH2 4.04Å; V29-W105 HydrophobicContact CG1-CZ3 3.98Å; V29-W105 HydrophobicContact CG2-CH2 3.73Å; V29-W105 HydrophobicContact CG2-CZ3 3.85Å; L37-W105 HydrophobicContact CD1-CH2 3.81Å; L37-W105 HydrophobicContact CD1-CZ2 4.41Å; L37-W105 HydrophobicContact CD1-CZ3 4.29Å; Y87-W105 HydrophobicContact CG-CE3 4.16Å; Y87-W105 HydrophobicContact CG-CZ3 4.34Å; A89-W105 HydrophobicContact CB-CD2 3.69Å; A89-W105 HydrophobicContact CB-CE3 3.96Å; A89-W105 HydrophobicContact CB-CG 4.1Å; A89-W105 HydrophobicContact CB-CH2 4.37Å; A89-W105 HydrophobicContact CB-CZ2 4.13Å; A89-W105 HydrophobicContact CB-CZ3 4.29Å; M102-W105 HydrophobicContact CB-CZ2 3.72Å; M102-W105 HydrophobicContact CG-CZ2 4.29Å; M102-W105 PolarHBondContact O-NE1 2.95Å; M102-W105 HydrophobicContact SD-CH2 3.8Å; M102-W105 HydrophobicContact SD-CZ2 3.57Å; M102-W105 VanDerWaalsContact SD-CZ2 3.57Å
106G95.3Very high82.2Confident27 Ų2791.9 Ų91.928%0.27849%0.489SS..  trans-68.8162.4165.300000111.3C88 G108C88-G106 PolarHBondContact O-N 3.11Å; G106-G108 PolarHBondContact O-N 3.32Å; G106-G108 VanDerWaalsContact O-N 3.1Å
107Q95.6Very high83.8Confident186 Ų18688.9 Ų88.987%0.86947%0.474SS*.  trans-64.3-15.4179.6-64.2-60.2-43.600113.9
108G96.4Very high85.8Confident27 Ų2781.2 Ų81.228%0.27845%0.452SS..  trans85.1150.1-177.300000113Y86 G106Y86-G108 CarbonylContact O-C 3.51Å; Y86-G108 VanDerWaalsContact O-CA 3.25Å; Y86-G108 WeakPolarHBondContact O-CA 3.3Å; G106-G108 PolarHBondContact O-N 3.32Å; G106-G108 VanDerWaalsContact O-N 3.1Å
109T97.4Very high87.8Confident53 Ų5378.9 Ų78.933%0.32543%0.43SS..EExtended strand (participates in β ladder)trans-123119.5175.8-62.90000108.9L12 Y86 V111L12-T109 HydrophobicContact CD2-CG2 3.97Å; Y86-T109 PolarHBondContact N-O 2.87Å; Y86-T109 PolarHBondContact O-N 2.61Å; T109-V111 PolarHBondContact O-N 3.18Å
110S97.8Very high89.9Confident45 Ų4575.2 Ų75.232%0.31541%0.41SS..EExtended strand (participates in β ladder)trans-71.4126.1172.4-169.20000110.1A1 E2A1-S110 CarbonylContact C-O 3.56Å; A1-S110 WeakPolarHBondContact CA-O 3.25Å; E2-S110 PolarHBondContact N-O 3.32Å
111V97.8Very high91.8Very high0 Ų068.3 Ų68.30%039%0.391CS..EExtended strand (participates in β ladder)trans-113.9128.6167.4178.50000107.2E2 V4 V10 L12 L78 S83 A84 Y86 T109 V113E2-V111 CarbonylContact O-C 3.59Å; E2-V111 WeakPolarHBondContact O-CA 3.35Å; V4-V111 HydrophobicContact CG2-CG1 4.09Å; V10-V111 HydrophobicContact CG1-CG1 4.5Å; L12-V111 HydrophobicContact CD1-CG2 4.26Å; L12-V111 HydrophobicContact CD2-CG2 3.98Å; L78-V111 HydrophobicContact CD1-CG1 4.3Å; S83-V111 VanDerWaalsContact CA-O 3.27Å; S83-V111 WeakPolarHBondContact CA-O 3.47Å; A84-V111 PolarHBondContact N-O 2.7Å; A84-V111 PolarHBondContact O-N 2.9Å; Y86-V111 HydrophobicContact CD2-CB 3.99Å; Y86-V111 HydrophobicContact CD2-CG2 3.75Å; Y86-V111 HydrophobicContact CE2-CB 3.82Å; Y86-V111 HydrophobicContact CE2-CG2 4.01Å; T109-V111 PolarHBondContact O-N 3.18Å; V111-V113 HydrophobicContact CG1-CG2 4.44Å
112T97.8Very high93.3Very high58 Ų5870.1 Ų70.136%0.35639%0.393SS..EExtended strand (participates in β ladder)trans-120.4126.6178.5-53.50000108.7E2 L3 V4E2-T112 PolarHBondContact O-N 3.49Å; L3-T112 WeakPolarHBondContact CA-O 3.49Å; L3-T112 HydrophobicContact CD1-CG2 3.85Å; V4-T112 WeakPolarHBondContact CG2-O 3.5Å; V4-T112 PolarHBondContact N-O 2.92Å
113V96.8Very high94Very high8 Ų871.3 Ų71.35%0.04840%0.403CS..EExtended strand (participates in β ladder)trans-110.4107.2179.9-168.40000108.6V4 P6 L78 T79 D82 S83 V111V4-V113 HydrophobicContact CG2-CB 4.44Å; V4-V113 HydrophobicContact CG2-CG2 3.9Å; V4-V113 VanDerWaalsContact O-CA 3.32Å; V4-V113 WeakPolarHBondContact O-CA 3.28Å; P6-V113 HydrophobicContact CB-CG1 4.44Å; P6-V113 HydrophobicContact CG-CG1 4.2Å; L78-V113 HydrophobicContact CB-CG1 4.2Å; L78-V113 HydrophobicContact CB-CG2 3.95Å; L78-V113 HydrophobicContact CD1-CG2 4.19Å; T79-V113 WeakPolarHBondContact O-CB 3.44Å; T79-V113 WeakPolarHBondContact O-CG2 3.13Å; D82-V113 HydrophobicContact CB-CG2 4.24Å; S83-V113 PolarHBondContact OG-N 3.01Å; V111-V113 HydrophobicContact CG1-CG2 4.44Å
114S94.3Very high94.9Very high53 Ų5372.1 Ų72.137%0.37141%0.409SS..  trans-142.2149.3-179.6670000111.6L3 V4L3-S114 WeakPolarHBondContact CD1-OG 3.41Å; V4-S114 PolarHBondContact O-N 2.64Å
115S86.4Confident95.4Very high156 Ų15665.3 Ų65.3100%1.09139%0.394SS*.  trans-73.70174.656.90000112.4

Retrieved 115 of 115 residues in 139.1 ms (Link to these results)

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