X5J5Q4_MOUSE Loading...

IgG1 heavy chain VDJ region

AlphaFold DB , UniProt , Accession X5J5Q4, Species MOUSE (Mus musculus, Mouse), Gene n/a, Length 111 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
1A78.3Confident94.4Very high116 Ų11675.6 Ų75.696%0.95946%0.462SS*.  0144.6000000108.6S106A1-S106 CarbonylContact C-O 3.52Å; A1-S106 WeakPolarHBondContact CA-O 3.45Å
2V90.8Very high94.7Very high54 Ų5469.9 Ų69.933%0.32743%0.427SS..EExtended strand (participates in β ladder)trans-115.5122.3-179.6-173.20000108.4M4 V10 T105 S106 V107 T108V2-M4 HydrophobicContact CG1-CG 3.99Å; V2-M4 HydrophobicContact CG1-SD 3.48Å; V2-M4 WeakPolarHBondContact CG1-SD 3.29Å; V2-V10 HydrophobicContact CG1-CG2 4.35Å; V2-T105 HydrophobicContact CG2-CG2 4.23Å; V2-S106 PolarHBondContact N-O 3.12Å; V2-V107 WeakPolarHBondContact O-CA 3.39Å; V2-T108 PolarHBondContact O-N 3.49Å
3L95.4Very high94.8Very high128 Ų12870.2 Ų70.267%0.6743%0.433SS*.EExtended strand (participates in β ladder)trans-93.5125.2175.1-175.565000109.5T108 S110L3-T108 CarbonylContact C-O 3.6Å; L3-T108 WeakPolarHBondContact CA-O 3.35Å; L3-T108 HydrophobicContact CD1-CG2 3.97Å; L3-S110 WeakPolarHBondContact CD1-OG 3.35Å
4M96.3Very high94.9Very high31 Ų3166.1 Ų66.115%0.15341%0.408CS..EExtended strand (participates in β ladder)trans-126.4149.4-175.3-58.4-60.9-65.600110.4V2 A8 S9 V10 L78 V107 T108 V109 S110V2-M4 HydrophobicContact CG1-CG 3.99Å; V2-M4 HydrophobicContact CG1-SD 3.48Å; V2-M4 WeakPolarHBondContact CG1-SD 3.29Å; M4-A8 HydrophobicContact CE-CB 3.67Å; M4-S9 WeakPolarHBondContact CE-O 3.41Å; M4-V10 HydrophobicContact CE-CB 4.07Å; M4-V10 HydrophobicContact CG-CB 4.49Å; M4-V10 HydrophobicContact SD-CB 4.36Å; M4-V10 HydrophobicContact SD-CG2 4.41Å; M4-L78 HydrophobicContact CB-CD1 3.76Å; M4-L78 HydrophobicContact CE-CD1 4.08Å; M4-L78 HydrophobicContact CG-CD1 3.78Å; M4-V107 HydrophobicContact CG-CG1 4.07Å; M4-T108 PolarHBondContact N-O 2.6Å; M4-V109 HydrophobicContact CB-CG2 4.33Å; M4-V109 VanDerWaalsContact O-CA 3.32Å; M4-V109 WeakPolarHBondContact O-CA 3.45Å; M4-S110 PolarHBondContact O-N 2.93Å
5K96.2Very high94.9Very high149 Ų14971.7 Ų71.765%0.64843%0.425SS*.  trans-85.7150.9169-67-175.7177.7-176.20110.3A8K5-A8 WeakPolarHBondContact O-CB 3.27Å; K5-A8 PolarHBondContact O-N 3.26Å; K5-A8 VanDerWaalsContact O-N 3.15Å
6P97.2Very high94.7Very high75 Ų7567.8 Ų67.849%0.48740%0.403SS..THydrogen-bonded Turntrans-52.5140.3169.7-25.634.3000112A8 L78 V109 S110P6-A8 VanDerWaalsContact C-N 3.25Å; P6-A8 PolarHBondContact O-N 3.28Å; P6-L78 CarbonylContact C-O 3.53Å; P6-L78 WeakPolarHBondContact CA-O 3.2Å; P6-V109 HydrophobicContact CG-CG1 4.19Å; P6-S110 WeakPolarHBondContact CD-O 3.29Å
7G96Very high94.3Very high55 Ų5570.4 Ų70.457%0.56742%0.42SS*.THydrogen-bonded Turntrans82-11.9-176.800000115.1L78G7-L78 PolarHBondContact N-O 3.01Å
8A96.9Very high93.8Very high32 Ų3271.3 Ų71.326%0.26445%0.447SS..  trans-70.3169.6175.700000112M4 K5 P6 S77 L78M4-A8 HydrophobicContact CE-CB 3.67Å; K5-A8 WeakPolarHBondContact O-CB 3.27Å; K5-A8 PolarHBondContact O-N 3.26Å; K5-A8 VanDerWaalsContact O-N 3.15Å; P6-A8 VanDerWaalsContact C-N 3.25Å; P6-A8 PolarHBondContact O-N 3.28Å; A8-S77 PolarHBondContact O-N 2.93Å; A8-L78 WeakPolarHBondContact O-CB 3.5Å; A8-L78 VanDerWaalsContact O-CG 3.28Å; A8-L78 WeakPolarHBondContact O-CG 3.33Å; A8-L78 PolarHBondContact O-N 2.87Å
9S97.1Very high93.3Very high58 Ų5870.6 Ų70.641%0.40644%0.435SS..  trans-118.5145.4171.8-58.90000110.4M4 L75M4-S9 WeakPolarHBondContact CE-O 3.41Å; S9-L75 CarbonylContact C-O 3.56Å; S9-L75 WeakPolarHBondContact CA-O 3.47Å; S9-L75 WeakPolarHBondContact CB-O 3.47Å
10V96.9Very high93.1Very high12 Ų1271.9 Ų71.97%0.07344%0.443CS..EExtended strand (participates in β ladder)trans-124.8139.7175.666.70000110V2 M4 I12 Q74 L75 L78 V107V2-V10 HydrophobicContact CG1-CG2 4.35Å; M4-V10 HydrophobicContact CE-CB 4.07Å; M4-V10 HydrophobicContact CG-CB 4.49Å; M4-V10 HydrophobicContact SD-CB 4.36Å; M4-V10 HydrophobicContact SD-CG2 4.41Å; V10-I12 HydrophobicContact CG1-CD1 4.48Å; V10-I12 HydrophobicContact CG2-CG1 4.39Å; V10-Q74 CarbonylContact O-C 3.49Å; V10-Q74 WeakPolarHBondContact O-CA 3.49Å; V10-L75 HydrophobicContact CG1-CB 4Å; V10-L75 HydrophobicContact CG1-CD1 4.27Å; V10-L75 PolarHBondContact N-O 3.04Å; V10-L75 PolarHBondContact O-N 2.95Å; V10-L78 HydrophobicContact CB-CD1 4.1Å; V10-L78 HydrophobicContact CG1-CD1 3.89Å; V10-L78 HydrophobicContact CG1-CD2 4.28Å; V10-V107 HydrophobicContact CG1-CG1 4.48Å; V10-V107 HydrophobicContact CG1-CG2 4.5Å
11K97.5Very high93.1Very high122 Ų12268.5 Ų68.553%0.5342%0.422SS..EExtended strand (participates in β ladder)trans-109.8116.5172.3-172.1175.3-179.2179.10108.9Y72 M73K11-Y72 HydrophobicContact CD-CD1 4.32Å; K11-Y72 VanDerWaalsContact CE-CB 3.45Å; K11-Y72 HydrophobicContact CG-CD1 4.31Å; K11-M73 WeakPolarHBondContact CA-O 2.96Å
12I97.4Very high93.8Very high7 Ų765.5 Ų65.54%0.03639%0.394CS..EExtended strand (participates in β ladder)trans-100139.1177.5-61.3160.1000107.6V10 W28 Y72 M73 L75 Y86 V107V10-I12 HydrophobicContact CG1-CD1 4.48Å; V10-I12 HydrophobicContact CG2-CG1 4.39Å; I12-W28 HydrophobicContact CB-CZ3 4.27Å; I12-W28 HydrophobicContact CG2-CH2 4.13Å; I12-W28 HydrophobicContact CG2-CZ3 3.69Å; I12-Y72 CarbonylContact O-C 3.55Å; I12-Y72 WeakPolarHBondContact O-CA 3.38Å; I12-M73 HydrophobicContact CD1-CE 3.6Å; I12-M73 PolarHBondContact N-O 2.78Å; I12-M73 PolarHBondContact O-N 2.03Å; I12-L75 HydrophobicContact CD1-CD1 4.3Å; I12-Y86 HydrophobicContact CD1-CD1 4.41Å; I12-Y86 HydrophobicContact CD1-CD2 4.01Å; I12-Y86 HydrophobicContact CD1-CG 3.77Å; I12-V107 HydrophobicContact CD1-CG2 4.19Å
13S97Very high93.8Very high73 Ų7365 Ų6551%0.5140%0.4SS..EExtended strand (participates in β ladder)trans-115.1146.9179.565.60000110.9A71S13-A71 CarbonylContact C-O 3.6Å; S13-A71 WeakPolarHBondContact CA-O 3.1Å
14C96Very high93.6Very high13 Ų1361.6 Ų61.69%0.08838%0.379CS..EExtended strand (participates in β ladder)trans-132.3107.1175.6-178.10000108.6W28 T70 A71 C88C14-W28 HydrophobicContact CB-CH2 3.65Å; C14-W28 HydrophobicContact CB-CZ2 4.06Å; C14-W28 HydrophobicContact CB-CZ3 4.37Å; C14-T70 CarbonylContact O-C 3.46Å; C14-T70 WeakPolarHBondContact O-CA 3.46Å; C14-A71 HydrophobicContact CB-CB 4.44Å; C14-A71 PolarHBondContact N-O 2.86Å; C14-A71 PolarHBondContact O-N 2.82Å; C14-C88 HydrophobicContact CB-CB 3.45Å; C14-C88 VanDerWaalsContact CB-CB 3.45Å; C14-C88 WeakPolarHBondContact CB-SG 3.23Å; C14-C88 WeakPolarHBondContact SG-CB 3.48Å; C14-C88 CovalentContact SG-SG 2.03Å; C14-C88 PolarHBondContact SG-SG 3.06Å
15K95.2Very high93.5Very high150 Ų15061.2 Ų61.265%0.65238%0.375SS*.EExtended strand (participates in β ladder)trans-94121.6179.5-174.1173.1-176.5175.50110.2
16A91.3Very high93.4Very high9 Ų954.1 Ų54.17%0.07435%0.345CS..  trans-83.1141.9175.700000111.5Y19 F21 N69A16-Y19 HydrophobicContact CB-CE1 3.73Å; A16-Y19 HydrophobicContact CB-CE2 4.07Å; A16-Y19 VanDerWaalsContact CB-CZ 3.41Å; A16-Y19 VanDerWaalsContact CB-OH 3.23Å; A16-Y19 WeakPolarHBondContact CB-OH 3.43Å; A16-F21 HydrophobicContact CB-CB 4.04Å; A16-F21 HydrophobicContact CB-CD2 3.32Å; A16-F21 HydrophobicContact CB-CE2 4.05Å; A16-F21 HydrophobicContact CB-CG 4Å; A16-N69 HydrophobicContact CB-CB 4.4Å; A16-N69 PolarHBondContact N-O 2.8Å
17T87.8Confident93.4Very high112 Ų11251.4 Ų51.469%0.68733%0.325SS*.  trans-139.6142.417458.20000109.4Y19T17-Y19 WeakPolarHBondContact O-CD1 3.29Å
18G85.1Confident93.4Very high88 Ų8848.9 Ų48.991%0.90730%0.299SS*.SBendtrans81.411.4173.800000116.9
19Y84.3Confident93.4Very high57 Ų5747.5 Ų47.522%0.22429%0.287CS..SBendtrans-154.3168173.764.2-85.3000112.6A16 T17 F21 Y24 R90A16-Y19 HydrophobicContact CB-CE1 3.73Å; A16-Y19 HydrophobicContact CB-CE2 4.07Å; A16-Y19 VanDerWaalsContact CB-CZ 3.41Å; A16-Y19 VanDerWaalsContact CB-OH 3.23Å; A16-Y19 WeakPolarHBondContact CB-OH 3.43Å; T17-Y19 WeakPolarHBondContact O-CD1 3.29Å; Y19-F21 PolarHBondContact O-N 3.09Å; Y19-Y24 AromaticContact CD2-CD2 3.66Å; Y19-Y24 HydrophobicContact CD2-CD2 3.66Å; Y19-Y24 HydrophobicContact CD2-CE2 4.13Å; Y19-Y24 HydrophobicContact CD2-CG 4.01Å; Y19-Y24 HydrophobicContact CE2-CD2 4.22Å; Y19-Y24 HydrophobicContact CE2-CG 4.19Å; Y19-R90 HydrophobicContact CE2-CG 3.96Å
20T89.6Confident93.4Very high97 Ų9744.8 Ų44.860%0.59527%0.268SS*.  trans-72.383.4177.4-48.40000111S22 G23 Y24T20-S22 PolarHBondContact O-N 2.93Å; T20-G23 PolarHBondContact O-N 3.1Å; T20-Y24 VanDerWaalsContact O-CD2 3.27Å; T20-Y24 WeakPolarHBondContact O-CD2 3.39Å
21F91.9Very high93.5Very high1 Ų147.4 Ų47.40%0.00428%0.28CS..G310 helixtrans-47.2-39.6-174.9175.1-111.4000114.9A16 Y19 G23 Y24 I26 P45 A64 N69 T70 A71A16-F21 HydrophobicContact CB-CB 4.04Å; A16-F21 HydrophobicContact CB-CD2 3.32Å; A16-F21 HydrophobicContact CB-CE2 4.05Å; A16-F21 HydrophobicContact CB-CG 4Å; Y19-F21 PolarHBondContact O-N 3.09Å; F21-G23 PolarHBondContact O-N 3.25Å; F21-Y24 PolarHBondContact O-N 2.92Å; F21-I26 HydrophobicContact CD2-CD1 3.91Å; F21-I26 HydrophobicContact CD2-CG1 4.27Å; F21-I26 HydrophobicContact CE2-CD1 3.67Å; F21-I26 HydrophobicContact CE2-CG1 3.62Å; F21-I26 HydrophobicContact CZ-CG1 4.32Å; F21-P45 HydrophobicContact CD1-CB 3.81Å; F21-P45 HydrophobicContact CD1-CG 4.03Å; F21-P45 HydrophobicContact CD2-CG 4.21Å; F21-P45 HydrophobicContact CE1-CB 3.39Å; F21-P45 HydrophobicContact CE1-CG 3.56Å; F21-P45 HydrophobicContact CE2-CG 3.79Å; F21-P45 HydrophobicContact CG-CG 4.35Å; F21-P45 HydrophobicContact CZ-CB 3.81Å; F21-P45 HydrophobicContact CZ-CG 3.42Å; F21-P45 VanDerWaalsContact CZ-CG 3.42Å; F21-A64 HydrophobicContact CE1-CB 4.2Å; F21-A64 HydrophobicContact CZ-CB 4.18Å; F21-N69 HydrophobicContact CB-CB 3.9Å; F21-N69 WeakPolarHBondContact CB-OD1 3.44Å; F21-N69 HydrophobicContact CD1-CB 4.12Å; F21-N69 HydrophobicContact CG-CB 3.98Å; F21-T70 VanDerWaalsContact CZ-C 3.46Å; F21-A71 HydrophobicContact CE2-CB 4.12Å; F21-A71 HydrophobicContact CZ-CB 3.86Å
22S93Very high93.3Very high52 Ų5244.7 Ų44.736%0.36427%0.266SS..G310 helixtrans-64.6-20.9179.853.20000114.9T20 G46T20-S22 PolarHBondContact O-N 2.93Å; S22-G46 WeakPolarHBondContact O-CA 3.47Å; S22-G46 PolarHBondContact O-N 3.05Å
23G91.3Very high93Very high45 Ų4549.6 Ų49.646%0.46430%0.298SS..G310 helixtrans-99.33.1-175.500000115.4T20 F21T20-G23 PolarHBondContact O-N 3.1Å; F21-G23 PolarHBondContact O-N 3.25Å
24Y91.8Very high92.8Very high55 Ų5550.3 Ų50.322%0.21632%0.317CS..SBendtrans-125.5144.2-176.1-70.4-102.7000111Y19 T20 F21 P45 R90 Y92Y19-Y24 AromaticContact CD2-CD2 3.66Å; Y19-Y24 HydrophobicContact CD2-CD2 3.66Å; Y19-Y24 HydrophobicContact CD2-CE2 4.13Å; Y19-Y24 HydrophobicContact CD2-CG 4.01Å; Y19-Y24 HydrophobicContact CE2-CD2 4.22Å; Y19-Y24 HydrophobicContact CE2-CG 4.19Å; T20-Y24 VanDerWaalsContact O-CD2 3.27Å; T20-Y24 WeakPolarHBondContact O-CD2 3.39Å; F21-Y24 PolarHBondContact O-N 2.92Å; Y24-P45 WeakPolarHBondContact O-CD 3.33Å; Y24-R90 HydrophobicContact CD1-CG 3.76Å; Y24-R90 HydrophobicContact CG-CG 4.04Å; Y24-Y92 HydrophobicContact CD1-CD2 4.19Å; Y24-Y92 AromaticContact CE1-CD2 3.6Å; Y24-Y92 HydrophobicContact CE1-CD2 3.6Å; Y24-Y92 HydrophobicContact CE1-CE2 4.07Å
25W93.8Very high92.7Very high23 Ų2355.4 Ų55.49%0.08734%0.339CS..EExtended strand (participates in β ladder)trans-68.5136.7171.9-69.9100.6000109.7E42 L44 S49 R90 G91 Y93W25-E42 HydrophobicContact CD2-CG 4.34Å; W25-E42 HydrophobicContact CE3-CB 3.93Å; W25-E42 VanDerWaalsContact CE3-CD 3.44Å; W25-E42 HydrophobicContact CE3-CG 3.51Å; W25-E42 HydrophobicContact CZ3-CG 3.79Å; W25-L44 HydrophobicContact CD2-CB 3.86Å; W25-L44 HydrophobicContact CD2-CD1 4.43Å; W25-L44 HydrophobicContact CE3-CB 3.65Å; W25-L44 VanDerWaalsContact CE3-N 3.28Å; W25-L44 HydrophobicContact CH2-CB 3.66Å; W25-L44 HydrophobicContact CH2-CD2 4.49Å; W25-L44 HydrophobicContact CZ2-CB 3.85Å; W25-L44 HydrophobicContact CZ2-CD2 4.01Å; W25-L44 HydrophobicContact CZ2-CG 4.49Å; W25-L44 HydrophobicContact CZ3-CB 3.56Å; W25-L44 VanDerWaalsContact CZ3-N 3.29Å; W25-S49 WeakPolarHBondContact CZ3-O 3.46Å; W25-R90 WeakPolarHBondContact O-CA 3.27Å; W25-G91 PolarHBondContact N-O 3.39Å; W25-G91 PolarHBondContact O-N 3.23Å; W25-Y93 AromaticContact CD1-CD2 3.95Å; W25-Y93 HydrophobicContact CZ2-CE2 4.12Å; W25-Y93 AromaticContact NE1-CD2 3.27Å; W25-Y93 VanDerWaalsContact NE1-CD2 3.27Å; W25-Y93 AromaticContact NE1-CE2 3.39Å
26I95.3Very high92.6Very high0 Ų050.9 Ų50.90%034%0.335CS..EExtended strand (participates in β ladder)trans-107.2110171.3-50.5-61.7000107.8F21 E42 I43 P45 A71 C88 A89F21-I26 HydrophobicContact CD2-CD1 3.91Å; F21-I26 HydrophobicContact CD2-CG1 4.27Å; F21-I26 HydrophobicContact CE2-CD1 3.67Å; F21-I26 HydrophobicContact CE2-CG1 3.62Å; F21-I26 HydrophobicContact CZ-CG1 4.32Å; I26-E42 CarbonylContact O-C 3.57Å; I26-E42 VanDerWaalsContact O-CA 3.23Å; I26-E42 WeakPolarHBondContact O-CA 3.33Å; I26-I43 HydrophobicContact CB-CG2 4.05Å; I26-I43 PolarHBondContact N-O 3.26Å; I26-I43 PolarHBondContact O-N 3.49Å; I26-P45 HydrophobicContact CG1-CG 3.85Å; I26-A71 HydrophobicContact CB-CB 4.1Å; I26-A71 HydrophobicContact CG1-CB 4.13Å; I26-A71 HydrophobicContact CG2-CB 3.75Å; I26-C88 HydrophobicContact CG2-CB 4.28Å; I26-A89 WeakPolarHBondContact CA-O 3.45Å
27E95.8Very high92.8Very high18 Ų1855.1 Ų55.18%0.08436%0.356CS..EExtended strand (participates in β ladder)trans-87.7138.8-175.5-59.5-76.5-166.300109.5W39 E42 C88 A89 M98E27-W39 PolarHBondContact OE2-NE1 2.81Å; E27-E42 WeakPolarHBondContact OE2-CB 3.5Å; E27-C88 CarbonylContact O-C 3.53Å; E27-C88 WeakPolarHBondContact O-CA 3.32Å; E27-A89 HydrophobicContact CB-CB 4.09Å; E27-A89 WeakPolarHBondContact CB-O 3.35Å; E27-A89 PolarHBondContact N-O 3.17Å; E27-A89 PolarHBondContact O-N 2.93Å; E27-M98 HydrophobicContact CB-CE 3.91Å; E27-M98 HydrophobicContact CB-SD 4.14Å; E27-M98 HydrophobicContact CG-CE 3.86Å; E27-M98 HydrophobicContact CG-CG 4.14Å; E27-M98 HydrophobicContact CG-SD 4.28Å
28W97.4Very high93.2Very high2 Ų251.7 Ų51.71%0.00833%0.332CS..EExtended strand (participates in β ladder)trans-115.5128.8173.8-67.5100000110.5I12 C14 I40 G41 F62 A71 M73 C88I12-W28 HydrophobicContact CB-CZ3 4.27Å; I12-W28 HydrophobicContact CG2-CH2 4.13Å; I12-W28 HydrophobicContact CG2-CZ3 3.69Å; C14-W28 HydrophobicContact CB-CH2 3.65Å; C14-W28 HydrophobicContact CB-CZ2 4.06Å; C14-W28 HydrophobicContact CB-CZ3 4.37Å; W28-I40 HydrophobicContact CB-CB 4.1Å; W28-I40 HydrophobicContact CB-CD1 4.28Å; W28-I40 VanDerWaalsContact O-CB 3.31Å; W28-I40 WeakPolarHBondContact O-CB 3.18Å; W28-I40 PolarHBondContact O-N 2.81Å; W28-G41 PolarHBondContact N-O 2.66Å; W28-F62 HydrophobicContact CB-CE1 4.14Å; W28-F62 HydrophobicContact CB-CZ 4.45Å; W28-F62 AromaticContact CD1-CD1 3.53Å; W28-F62 AromaticContact CD1-CE1 3.56Å; W28-F62 HydrophobicContact CG-CD1 4.24Å; W28-F62 AromaticContact CG-CE1 3.94Å; W28-F62 HydrophobicContact CG-CE1 3.94Å; W28-F62 AromaticContact NE1-CD1 3.81Å; W28-A71 HydrophobicContact CZ2-CB 4.11Å; W28-M73 HydrophobicContact CB-SD 3.89Å; W28-M73 HydrophobicContact CD2-CB 3.58Å; W28-M73 HydrophobicContact CD2-CE 4.46Å; W28-M73 HydrophobicContact CD2-CG 4.39Å; W28-M73 HydrophobicContact CD2-SD 4.1Å; W28-M73 HydrophobicContact CE3-CB 3.84Å; W28-M73 HydrophobicContact CE3-CE 3.96Å; W28-M73 HydrophobicContact CE3-SD 4.2Å; W28-M73 HydrophobicContact CG-CB 4.1Å; W28-M73 HydrophobicContact CG-SD 3.98Å; W28-M73 HydrophobicContact CH2-CB 4.03Å; W28-M73 HydrophobicContact CZ2-CB 3.81Å; W28-M73 HydrophobicContact CZ3-CB 4.06Å; W28-C88 HydrophobicContact CE3-CB 4.06Å; W28-C88 HydrophobicContact CH2-CB 4.24Å; W28-C88 HydrophobicContact CZ3-CB 3.91Å
29V97.1Very high93.7Very high3 Ų351.5 Ų51.52%0.01830%0.304CS..EExtended strand (participates in β ladder)trans-135.1135.3-173.1-176.30000110.4L37 E38 Y86 Y87 M98 W101V29-L37 HydrophobicContact CG1-CB 3.8Å; V29-L37 HydrophobicContact CG1-CD2 3.96Å; V29-L37 HydrophobicContact CG1-CG 4.35Å; V29-E38 WeakPolarHBondContact CA-O 3.41Å; V29-Y86 CarbonylContact O-C 3.47Å; V29-Y86 WeakPolarHBondContact O-CA 3.3Å; V29-Y87 PolarHBondContact N-O 3.45Å; V29-Y87 PolarHBondContact O-N 2.91Å; V29-M98 HydrophobicContact CG2-CE 4.22Å; V29-M98 HydrophobicContact CG2-SD 4.07Å; V29-W101 HydrophobicContact CB-CH2 4.11Å; V29-W101 HydrophobicContact CB-CZ3 3.86Å; V29-W101 HydrophobicContact CG1-CH2 4.05Å; V29-W101 HydrophobicContact CG1-CZ3 4.01Å; V29-W101 HydrophobicContact CG2-CH2 3.78Å; V29-W101 HydrophobicContact CG2-CZ3 3.93Å
30K96.9Very high94.3Very high2 Ų248.8 Ų48.81%0.00929%0.294CS..EExtended strand (participates in β ladder)trans-103.7138.1176-179.8179.9-179.5178.90110E38 I40 F56 E81 D82 A84 Y86K30-E38 HydrophobicContact CB-CB 4.33Å; K30-E38 PolarHBondContact N-O 2.77Å; K30-E38 PolarHBondContact O-N 2.93Å; K30-I40 HydrophobicContact CB-CD1 3.93Å; K30-I40 HydrophobicContact CB-CG1 4.08Å; K30-F56 HydrophobicContact CD-CE1 3.99Å; K30-F56 HydrophobicContact CD-CZ 4.05Å; K30-E81 WeakPolarHBondContact CE-O 3.32Å; K30-E81 PolarHBondContact NZ-O 3.14Å; K30-D82 IonicContact NZ-OD1 3.91Å; K30-A84 HydrophobicContact CD-CB 4.22Å; K30-A84 HydrophobicContact CG-CB 3.57Å; K30-Y86 HydrophobicContact CB-CD1 4.13Å; K30-Y86 HydrophobicContact CB-CE1 3.91Å; K30-Y86 HydrophobicContact CD-CE1 3.94Å; K30-Y86 HydrophobicContact CG-CD1 4.31Å; K30-Y86 HydrophobicContact CG-CE1 3.75Å
31Q97.3Very high94.6Very high67 Ų6744.2 Ų44.231%0.31327%0.265SS..EExtended strand (participates in β ladder)trans-129.5115.4170.8-168.2-177.732.700110.5L37 A84 V85 Y87Q31-L37 HydrophobicContact CB-CD2 3.87Å; Q31-L37 HydrophobicContact CG-CD2 3.95Å; Q31-A84 WeakPolarHBondContact O-CA 3.49Å; Q31-A84 VanDerWaalsContact O-CB 3.29Å; Q31-A84 WeakPolarHBondContact O-CB 3.27Å; Q31-V85 PolarHBondContact N-O 3.44Å; Q31-V85 PolarHBondContact O-N 2.74Å; Q31-Y87 HydrophobicContact CB-CD2 4.38Å; Q31-Y87 HydrophobicContact CB-CE2 3.7Å; Q31-Y87 PolarHBondContact OE1-OH 2.97Å
32R95.1Very high94.8Very high64 Ų6445.4 Ų45.424%0.24227%0.271CS..  trans-86.1150.2171.9-53.6-178.1-152.6-159.6-2.6110.1G34 H35 E38 A84R32-G34 PolarHBondContact O-N 2.89Å; R32-H35 HydrophobicContact CB-CB 4.01Å; R32-H35 PolarHBondContact O-N 3.44Å; R32-E38 IonicContact CZ-OE1 3.57Å; R32-E38 IonicContact NE-OE1 2.78Å; R32-E38 PolarHBondContact NE-OE1 2.85Å; R32-E38 IonicContact NH2-OE1 2.59Å; R32-E38 PolarHBondContact NH2-OE1 3.03Å; R32-E38 IonicContact NH2-OE2 2.91Å; R32-A84 HydrophobicContact CG-CB 4.3Å
33P90.8Very high94.9Very high110 Ų11043 Ų4371%0.71425%0.254SS*.THydrogen-bonded Turntrans-52.2128.7170.9-25.634.6000111.3H35P33-H35 PolarHBondContact O-N 2.91Å; P33-H35 PolarHBondContact O-ND1 2.89Å
34G92.4Very high95.1Very high88 Ų8841.9 Ų41.991%0.90724%0.237SC*.THydrogen-bonded Turntrans72.46.7-179.900000115.9R32R32-G34 PolarHBondContact O-N 2.89Å
35H93.3Very high95.3Very high121 Ų12139.4 Ų39.456%0.5623%0.228SC*.SBendtrans-118.7161.3178-63.465.3000111.4R32 P33R32-H35 HydrophobicContact CB-CB 4.01Å; R32-H35 PolarHBondContact O-N 3.44Å; P33-H35 PolarHBondContact O-N 2.91Å; P33-H35 PolarHBondContact O-ND1 2.89Å
36G93.6Very high95.4Very high55 Ų5540.8 Ų40.857%0.56725%0.25SC*.  trans-67.9176.4172.800000113.2
37L94.9Very high95.4Very high97 Ų9744.2 Ų44.251%0.50827%0.274SS..EExtended strand (participates in β ladder)trans-72129.2172.7-63.8174.3000109.8V29 Q31 Y87 W101V29-L37 HydrophobicContact CG1-CB 3.8Å; V29-L37 HydrophobicContact CG1-CD2 3.96Å; V29-L37 HydrophobicContact CG1-CG 4.35Å; Q31-L37 HydrophobicContact CB-CD2 3.87Å; Q31-L37 HydrophobicContact CG-CD2 3.95Å; L37-Y87 HydrophobicContact CD2-CE2 4.5Å; L37-W101 HydrophobicContact CD1-CH2 3.84Å; L37-W101 HydrophobicContact CD1-CZ2 4.46Å; L37-W101 HydrophobicContact CD1-CZ3 4.33Å
38E95.9Very high95.3Very high41 Ų4148.5 Ų48.519%0.19230%0.297CS..EExtended strand (participates in β ladder)trans-109.5113.7174.8-60.6-172.7-96.600108.9V29 K30 R32 I40 F56V29-E38 WeakPolarHBondContact CA-O 3.41Å; K30-E38 HydrophobicContact CB-CB 4.33Å; K30-E38 PolarHBondContact N-O 2.77Å; K30-E38 PolarHBondContact O-N 2.93Å; R32-E38 IonicContact CZ-OE1 3.57Å; R32-E38 IonicContact NE-OE1 2.78Å; R32-E38 PolarHBondContact NE-OE1 2.85Å; R32-E38 IonicContact NH2-OE1 2.59Å; R32-E38 PolarHBondContact NH2-OE1 3.03Å; R32-E38 IonicContact NH2-OE2 2.91Å; E38-I40 PolarHBondContact O-N 2.8Å; E38-F56 HydrophobicContact CB-CZ 4.48Å
39W95.8Very high95.2Very high84 Ų8450.9 Ų50.932%0.31831%0.314SS..EExtended strand (participates in β ladder)trans-69.2129.2173.9-177.875.4000110.9E27 E42 N51 N53E27-W39 PolarHBondContact OE2-NE1 2.81Å; W39-E42 HydrophobicContact CZ2-CB 4.25Å; W39-E42 HydrophobicContact CZ2-CG 3.95Å; W39-N51 HydrophobicContact CH2-CB 4.22Å; W39-N53 HydrophobicContact CE3-CB 3.7Å; W39-N53 HydrophobicContact CZ3-CB 3.88Å; W39-N53 WeakPolarHBondContact O-CB 3.5Å; W39-N53 PolarHBondContact O-ND2 2.77Å
40I97.3Very high95.2Very high0 Ų053 Ų530%033%0.327CS..EExtended strand (participates in β ladder)trans-95.1-42.4-177.9-54176.8000110.2W28 K30 E38 N53 F56 A60 F62 M73 Y86W28-I40 HydrophobicContact CB-CB 4.1Å; W28-I40 HydrophobicContact CB-CD1 4.28Å; W28-I40 VanDerWaalsContact O-CB 3.31Å; W28-I40 WeakPolarHBondContact O-CB 3.18Å; W28-I40 PolarHBondContact O-N 2.81Å; K30-I40 HydrophobicContact CB-CD1 3.93Å; K30-I40 HydrophobicContact CB-CG1 4.08Å; E38-I40 PolarHBondContact O-N 2.8Å; I40-N53 WeakPolarHBondContact O-CB 3.48Å; I40-N53 PolarHBondContact O-N 3.07Å; I40-F56 HydrophobicContact CB-CD2 4.28Å; I40-F56 HydrophobicContact CB-CG 4.25Å; I40-F56 HydrophobicContact CG1-CD1 4.36Å; I40-F56 HydrophobicContact CG1-CD2 4.4Å; I40-F56 HydrophobicContact CG1-CE1 4.24Å; I40-F56 HydrophobicContact CG1-CE2 4.27Å; I40-F56 HydrophobicContact CG1-CG 4.43Å; I40-F56 HydrophobicContact CG1-CZ 4.19Å; I40-F56 HydrophobicContact CG2-CB 3.63Å; I40-F56 HydrophobicContact CG2-CD1 3.91Å; I40-F56 HydrophobicContact CG2-CD2 4.16Å; I40-F56 HydrophobicContact CG2-CG 3.64Å; I40-A60 HydrophobicContact CG2-CB 3.82Å; I40-F62 HydrophobicContact CG2-CE1 4.18Å; I40-F62 HydrophobicContact CG2-CZ 3.9Å; I40-M73 HydrophobicContact CD1-CE 3.98Å; I40-M73 HydrophobicContact CD1-SD 3.66Å; I40-M73 HydrophobicContact CG2-SD 4.06Å; I40-Y86 HydrophobicContact CD1-CD1 3.77Å; I40-Y86 HydrophobicContact CD1-CE1 3.95Å
41G96.2Very high95.1Very high0 Ų056.3 Ų56.30%035%0.345CS..EExtended strand (participates in β ladder)trans154.7-176.9-172.600000111.6W28 N51W28-G41 PolarHBondContact N-O 2.66Å; G41-N51 CarbonylContact C-O 3.57Å; G41-N51 WeakPolarHBondContact CA-O 3.1Å
42E95.8Very high95Very high27 Ų2756.1 Ų56.113%0.12634%0.342CS..EExtended strand (participates in β ladder)trans-145.3160.6-176.162.4-179.217200112.3W25 I26 E27 W39 T50 N51 F62W25-E42 HydrophobicContact CD2-CG 4.34Å; W25-E42 HydrophobicContact CE3-CB 3.93Å; W25-E42 VanDerWaalsContact CE3-CD 3.44Å; W25-E42 HydrophobicContact CE3-CG 3.51Å; W25-E42 HydrophobicContact CZ3-CG 3.79Å; I26-E42 CarbonylContact O-C 3.57Å; I26-E42 VanDerWaalsContact O-CA 3.23Å; I26-E42 WeakPolarHBondContact O-CA 3.33Å; E27-E42 WeakPolarHBondContact OE2-CB 3.5Å; W39-E42 HydrophobicContact CZ2-CB 4.25Å; W39-E42 HydrophobicContact CZ2-CG 3.95Å; E42-T50 VanDerWaalsContact O-CA 3.27Å; E42-T50 WeakPolarHBondContact O-CA 3.05Å; E42-N51 HydrophobicContact CG-CB 3.84Å; E42-N51 PolarHBondContact N-O 3.15Å; E42-N51 PolarHBondContact O-N 2.96Å; E42-N51 VanDerWaalsContact O-N 3.08Å; E42-N51 PolarHBondContact OE1-ND2 3.37Å; E42-F62 WeakPolarHBondContact O-CD2 3.35Å
43I96.3Very high95.1Very high2 Ų255.1 Ų55.11%0.0134%0.341CS..EExtended strand (participates in β ladder)trans-134.8138.1171.6-175.5166.3000110.6I26 P45 S49 T50 F62 A64 A71I26-I43 HydrophobicContact CB-CG2 4.05Å; I26-I43 PolarHBondContact N-O 3.26Å; I26-I43 PolarHBondContact O-N 3.49Å; I43-P45 WeakPolarHBondContact O-CD 3.35Å; I43-S49 CarbonylContact C-O 3.55Å; I43-S49 VanDerWaalsContact CA-O 3.32Å; I43-S49 WeakPolarHBondContact CA-O 3.33Å; I43-T50 HydrophobicContact CB-CG2 3.91Å; I43-T50 HydrophobicContact CD1-CG2 3.91Å; I43-T50 HydrophobicContact CG1-CG2 3.74Å; I43-F62 HydrophobicContact CB-CB 3.97Å; I43-F62 HydrophobicContact CD1-CB 4.09Å; I43-F62 HydrophobicContact CG2-CB 4.23Å; I43-A64 HydrophobicContact CD1-CB 4.09Å; I43-A71 HydrophobicContact CG2-CB 4.43Å
44L95.5Very high95.3Very high20 Ų2056.1 Ų56.111%0.10534%0.336CS..EExtended strand (participates in β ladder)trans-97.4104.9167.9-176.959.4000109W25 G46 S47 D48 S49 Y93W25-L44 HydrophobicContact CD2-CB 3.86Å; W25-L44 HydrophobicContact CD2-CD1 4.43Å; W25-L44 HydrophobicContact CE3-CB 3.65Å; W25-L44 VanDerWaalsContact CE3-N 3.28Å; W25-L44 HydrophobicContact CH2-CB 3.66Å; W25-L44 HydrophobicContact CH2-CD2 4.49Å; W25-L44 HydrophobicContact CZ2-CB 3.85Å; W25-L44 HydrophobicContact CZ2-CD2 4.01Å; W25-L44 HydrophobicContact CZ2-CG 4.49Å; W25-L44 HydrophobicContact CZ3-CB 3.56Å; W25-L44 VanDerWaalsContact CZ3-N 3.29Å; L44-G46 PolarHBondContact O-N 2.79Å; L44-G46 VanDerWaalsContact O-N 3.12Å; L44-S47 WeakPolarHBondContact CD2-OG 3.4Å; L44-S47 PolarHBondContact O-N 2.84Å; L44-S47 VanDerWaalsContact O-N 3.17Å; L44-D48 WeakPolarHBondContact O-CA 3.34Å; L44-D48 PolarHBondContact O-N 2.59Å; L44-S49 PolarHBondContact N-O 2.84Å; L44-Y93 HydrophobicContact CD2-CE2 3.97Å
45P95.6Very high95.3Very high4 Ų459.5 Ų59.53%0.02633%0.326CS..THydrogen-bonded Turntrans-63.3-24.5-170.9-24.435.5000114.6F21 Y24 I26 I43 S47 A64 T66F21-P45 HydrophobicContact CD1-CB 3.81Å; F21-P45 HydrophobicContact CD1-CG 4.03Å; F21-P45 HydrophobicContact CD2-CG 4.21Å; F21-P45 HydrophobicContact CE1-CB 3.39Å; F21-P45 HydrophobicContact CE1-CG 3.56Å; F21-P45 HydrophobicContact CE2-CG 3.79Å; F21-P45 HydrophobicContact CG-CG 4.35Å; F21-P45 HydrophobicContact CZ-CB 3.81Å; F21-P45 HydrophobicContact CZ-CG 3.42Å; F21-P45 VanDerWaalsContact CZ-CG 3.42Å; Y24-P45 WeakPolarHBondContact O-CD 3.33Å; I26-P45 HydrophobicContact CG1-CG 3.85Å; I43-P45 WeakPolarHBondContact O-CD 3.35Å; P45-S47 VanDerWaalsContact C-N 3.33Å; P45-A64 HydrophobicContact CB-CB 3.66Å; P45-A64 HydrophobicContact CG-CB 4.07Å; P45-T66 HydrophobicContact CB-CG2 4.05Å; P45-T66 VanDerWaalsContact O-CG2 3.29Å; P45-T66 WeakPolarHBondContact O-CG2 3.41Å
46G94.4Very high95.4Very high52 Ų5254.2 Ų54.254%0.53630%0.302SS..THydrogen-bonded Turntrans-74.2-19.3179.900000114.8S22 L44S22-G46 WeakPolarHBondContact O-CA 3.47Å; S22-G46 PolarHBondContact O-N 3.05Å; L44-G46 PolarHBondContact O-N 2.79Å; L44-G46 VanDerWaalsContact O-N 3.12Å
47S95.2Very high95.4Very high72 Ų7257.6 Ų57.650%0.50330%0.3SS..THydrogen-bonded Turntrans-131-0.7-17864.70000114.1L44 P45 S49L44-S47 WeakPolarHBondContact CD2-OG 3.4Å; L44-S47 PolarHBondContact O-N 2.84Å; L44-S47 VanDerWaalsContact O-N 3.17Å; P45-S47 VanDerWaalsContact C-N 3.33Å; S47-S49 PolarHBondContact O-N 2.78Å; S47-S49 WeakPolarHBondContact OG-CB 3.36Å; S47-S49 PolarHBondContact OG-N 2.79Å
48D94.8Very high95.3Very high108 Ų10856.4 Ų56.458%0.57831%0.312SS*.THydrogen-bonded Turntrans54.518.7-171.3-62.6-45.2000114.1L44 T50L44-D48 WeakPolarHBondContact O-CA 3.34Å; L44-D48 PolarHBondContact O-N 2.59Å; D48-T50 PolarHBondContact O-N 3.28Å
49S95.6Very high95.2Very high52 Ų5256.8 Ų56.836%0.36431%0.313SS..EExtended strand (participates in β ladder)trans-66.8134.7174.7-170.80000109.4W25 I43 L44 S47W25-S49 WeakPolarHBondContact CZ3-O 3.46Å; I43-S49 CarbonylContact C-O 3.55Å; I43-S49 VanDerWaalsContact CA-O 3.32Å; I43-S49 WeakPolarHBondContact CA-O 3.33Å; L44-S49 PolarHBondContact N-O 2.84Å; S47-S49 PolarHBondContact O-N 2.78Å; S47-S49 WeakPolarHBondContact OG-CB 3.36Å; S47-S49 PolarHBondContact OG-N 2.79Å
50T96.1Very high95.3Very high47 Ų4752.9 Ų52.929%0.28830%0.299SS..EExtended strand (participates in β ladder)trans-131.8139.6-178.4510000110.7E42 I43 D48 Y52 F62E42-T50 VanDerWaalsContact O-CA 3.27Å; E42-T50 WeakPolarHBondContact O-CA 3.05Å; I43-T50 HydrophobicContact CB-CG2 3.91Å; I43-T50 HydrophobicContact CD1-CG2 3.91Å; I43-T50 HydrophobicContact CG1-CG2 3.74Å; D48-T50 PolarHBondContact O-N 3.28Å; T50-Y52 WeakPolarHBondContact OG1-CE2 3.26Å; T50-F62 HydrophobicContact CG2-CB 4.09Å; T50-F62 HydrophobicContact CG2-CD2 4.19Å
51N95.3Very high95.4Very high72 Ų7256.3 Ų56.339%0.38532%0.319SS..EExtended strand (participates in β ladder)trans-120.8143.2168.2-63.1-47.8000108.7W39 G41 E42W39-N51 HydrophobicContact CH2-CB 4.22Å; G41-N51 CarbonylContact C-O 3.57Å; G41-N51 WeakPolarHBondContact CA-O 3.1Å; E42-N51 HydrophobicContact CG-CB 3.84Å; E42-N51 PolarHBondContact N-O 3.15Å; E42-N51 PolarHBondContact O-N 2.96Å; E42-N51 VanDerWaalsContact O-N 3.08Å; E42-N51 PolarHBondContact OE1-ND2 3.37Å
52Y96.3Very high95.5Very high62 Ų6256.8 Ų56.824%0.24332%0.321CS..EExtended strand (participates in β ladder)trans-123.9144.4-178.2-66.7-91.7000110T50 A60 F62T50-Y52 WeakPolarHBondContact OG1-CE2 3.26Å; Y52-A60 VanDerWaalsContact CE1-O 3.3Å; Y52-A60 WeakPolarHBondContact CE1-O 3.13Å; Y52-F62 HydrophobicContact CD1-CD2 4.18Å; Y52-F62 AromaticContact CD1-CE2 3.47Å; Y52-F62 HydrophobicContact CD1-CE2 3.47Å; Y52-F62 VanDerWaalsContact CD1-CE2 3.47Å; Y52-F62 AromaticContact CD1-CZ 3.87Å; Y52-F62 HydrophobicContact CD1-CZ 3.87Å; Y52-F62 AromaticContact CE1-CD2 3.52Å; Y52-F62 HydrophobicContact CE1-CD2 3.52Å; Y52-F62 HydrophobicContact CE1-CE1 4.38Å; Y52-F62 AromaticContact CE1-CE2 3.24Å; Y52-F62 HydrophobicContact CE1-CE2 3.24Å; Y52-F62 HydrophobicContact CE1-CG 4.19Å; Y52-F62 AromaticContact CE1-CZ 3.73Å; Y52-F62 HydrophobicContact CE1-CZ 3.73Å; Y52-F62 HydrophobicContact CE2-CD2 4.45Å; Y52-F62 HydrophobicContact CG-CE2 4.22Å; Y52-F62 AromaticContact CZ-CD2 3.67Å; Y52-F62 AromaticContact CZ-CE2 3.83Å; Y52-F62 PolarHBondContact OH-N 2.93Å
53N95.7Very high95.6Very high44 Ų4458.5 Ų58.524%0.23533%0.334CS..  trans-69.5130.7155.4-174.5-32.9000108.5W39 I40 K55 F56 K57W39-N53 HydrophobicContact CE3-CB 3.7Å; W39-N53 HydrophobicContact CZ3-CB 3.88Å; W39-N53 WeakPolarHBondContact O-CB 3.5Å; W39-N53 PolarHBondContact O-ND2 2.77Å; I40-N53 WeakPolarHBondContact O-CB 3.48Å; I40-N53 PolarHBondContact O-N 3.07Å; N53-K55 PolarHBondContact O-N 3.03Å; N53-K55 PolarHBondContact OD1-N 3.3Å; N53-K55 VanDerWaalsContact OD1-N 3.07Å; N53-F56 HydrophobicContact CB-CD2 4Å; N53-F56 PolarHBondContact O-N 3.19Å; N53-K57 PolarHBondContact O-N 2.89Å
54E94.9Very high95.6Very high131 Ų13159.7 Ų59.761%0.61234%0.344SS*.THydrogen-bonded Turntrans-54.3-29-178.5-69.9-61.8142.400113F56 K57E54-F56 VanDerWaalsContact C-N 3.26Å; E54-F56 PolarHBondContact O-N 2.88Å; E54-K57 IonicContact OE1-NZ 3.49Å; E54-K57 PolarHBondContact OE1-NZ 2.78Å; E54-K57 VanDerWaalsContact OE2-CD 3.22Å; E54-K57 WeakPolarHBondContact OE2-CD 3.12Å; E54-K57 IonicContact OE2-NZ 3.03Å; E54-K57 PolarHBondContact OE2-NZ 3.26Å
55K93.2Very high95.7Very high159 Ų15961.2 Ų61.269%0.69135%0.352SS*.THydrogen-bonded Turntrans-63.2-27.8175.1-69-177.6178.4178.90114.4N53N53-K55 PolarHBondContact O-N 3.03Å; N53-K55 PolarHBondContact OD1-N 3.3Å; N53-K55 VanDerWaalsContact OD1-N 3.07Å
56F94.9Very high95.7Very high10 Ų1064.7 Ų64.74%0.04437%0.373CS..THydrogen-bonded Turntrans-109.7-5.1-174.1-64.4-85.7000112.8K30 E38 I40 N53 E54 G58 K59 A60K30-F56 HydrophobicContact CD-CE1 3.99Å; K30-F56 HydrophobicContact CD-CZ 4.05Å; E38-F56 HydrophobicContact CB-CZ 4.48Å; I40-F56 HydrophobicContact CB-CD2 4.28Å; I40-F56 HydrophobicContact CB-CG 4.25Å; I40-F56 HydrophobicContact CG1-CD1 4.36Å; I40-F56 HydrophobicContact CG1-CD2 4.4Å; I40-F56 HydrophobicContact CG1-CE1 4.24Å; I40-F56 HydrophobicContact CG1-CE2 4.27Å; I40-F56 HydrophobicContact CG1-CG 4.43Å; I40-F56 HydrophobicContact CG1-CZ 4.19Å; I40-F56 HydrophobicContact CG2-CB 3.63Å; I40-F56 HydrophobicContact CG2-CD1 3.91Å; I40-F56 HydrophobicContact CG2-CD2 4.16Å; I40-F56 HydrophobicContact CG2-CG 3.64Å; N53-F56 HydrophobicContact CB-CD2 4Å; N53-F56 PolarHBondContact O-N 3.19Å; E54-F56 VanDerWaalsContact C-N 3.26Å; E54-F56 PolarHBondContact O-N 2.88Å; F56-G58 PolarHBondContact O-N 3.09Å; F56-K59 PolarHBondContact O-N 2.83Å; F56-A60 HydrophobicContact CB-CB 4.41Å; F56-A60 PolarHBondContact O-N 2.88Å
57K93.2Very high95.6Very high125 Ų12567.2 Ų67.254%0.54338%0.383SS..BIsolated β-bridgetrans-59126.3175.3-161.2175.3-168.2170.30110N53 E54 K59N53-K57 PolarHBondContact O-N 2.89Å; E54-K57 IonicContact OE1-NZ 3.49Å; E54-K57 PolarHBondContact OE1-NZ 2.78Å; E54-K57 VanDerWaalsContact OE2-CD 3.22Å; E54-K57 WeakPolarHBondContact OE2-CD 3.12Å; E54-K57 IonicContact OE2-NZ 3.03Å; E54-K57 PolarHBondContact OE2-NZ 3.26Å; K57-K59 VanDerWaalsContact C-N 3.25Å; K57-K59 PolarHBondContact O-N 3.33Å
58G92.7Very high95.7Very high72 Ų7265.7 Ų65.774%0.74237%0.372SS*.THydrogen-bonded Turntrans84-13.8-175.100000115.1F56F56-G58 PolarHBondContact O-N 3.09Å
59K95.6Very high95.7Very high49 Ų4963.6 Ų63.621%0.21336%0.361CS..THydrogen-bonded Turntrans-99-39.7173.4-169.6165.5-165.3172.40112.7F56 K57 L75 S76 D82F56-K59 PolarHBondContact O-N 2.83Å; K57-K59 VanDerWaalsContact C-N 3.25Å; K57-K59 PolarHBondContact O-N 3.33Å; K59-L75 WeakPolarHBondContact O-CA 3.5Å; K59-S76 PolarHBondContact O-N 2.82Å; K59-S76 PolarHBondContact O-OG 2.81Å; K59-D82 WeakPolarHBondContact CE-OD1 3.23Å; K59-D82 WeakPolarHBondContact CE-OD2 3.45Å; K59-D82 IonicContact NZ-OD1 2.81Å; K59-D82 PolarHBondContact NZ-OD1 3.08Å; K59-D82 IonicContact NZ-OD2 3.26Å; K59-D82 PolarHBondContact NZ-OD2 3.42Å
60A97.6Very high95.8Very high3 Ų361.6 Ų61.63%0.02535%0.347CS..EExtended strand (participates in β ladder)trans-100.1140.5175.800000110.7I40 Y52 F56 F62 M73 Q74 L75I40-A60 HydrophobicContact CG2-CB 3.82Å; Y52-A60 VanDerWaalsContact CE1-O 3.3Å; Y52-A60 WeakPolarHBondContact CE1-O 3.13Å; F56-A60 HydrophobicContact CB-CB 4.41Å; F56-A60 PolarHBondContact O-N 2.88Å; A60-F62 HydrophobicContact CB-CE1 3.85Å; A60-F62 HydrophobicContact CB-CZ 4.13Å; A60-M73 HydrophobicContact CB-CG 4.39Å; A60-M73 HydrophobicContact CB-SD 4.44Å; A60-Q74 CarbonylContact C-O 3.56Å; A60-Q74 WeakPolarHBondContact CA-O 3.39Å; A60-L75 HydrophobicContact CB-CD2 3.96Å
61T98.1Very high95.9Very high71 Ų7159.4 Ų59.444%0.43633%0.333SS..EExtended strand (participates in β ladder)trans-126.7126.7168.6-56.60000108.8M73 Q74T61-M73 WeakPolarHBondContact O-CA 2.98Å; T61-Q74 PolarHBondContact N-O 2.86Å; T61-Q74 PolarHBondContact O-N 3.26Å
62F98.2Very high96Very high10 Ų1058.5 Ų58.54%0.04433%0.325CS..EExtended strand (participates in β ladder)trans-101.1138.8177.1-47.4-43.1000111.2W28 I40 E42 I43 T50 Y52 A60 Y72 M73W28-F62 HydrophobicContact CB-CE1 4.14Å; W28-F62 HydrophobicContact CB-CZ 4.45Å; W28-F62 AromaticContact CD1-CD1 3.53Å; W28-F62 AromaticContact CD1-CE1 3.56Å; W28-F62 HydrophobicContact CG-CD1 4.24Å; W28-F62 AromaticContact CG-CE1 3.94Å; W28-F62 HydrophobicContact CG-CE1 3.94Å; W28-F62 AromaticContact NE1-CD1 3.81Å; I40-F62 HydrophobicContact CG2-CE1 4.18Å; I40-F62 HydrophobicContact CG2-CZ 3.9Å; E42-F62 WeakPolarHBondContact O-CD2 3.35Å; I43-F62 HydrophobicContact CB-CB 3.97Å; I43-F62 HydrophobicContact CD1-CB 4.09Å; I43-F62 HydrophobicContact CG2-CB 4.23Å; T50-F62 HydrophobicContact CG2-CB 4.09Å; T50-F62 HydrophobicContact CG2-CD2 4.19Å; Y52-F62 HydrophobicContact CD1-CD2 4.18Å; Y52-F62 AromaticContact CD1-CE2 3.47Å; Y52-F62 HydrophobicContact CD1-CE2 3.47Å; Y52-F62 VanDerWaalsContact CD1-CE2 3.47Å; Y52-F62 AromaticContact CD1-CZ 3.87Å; Y52-F62 HydrophobicContact CD1-CZ 3.87Å; Y52-F62 AromaticContact CE1-CD2 3.52Å; Y52-F62 HydrophobicContact CE1-CD2 3.52Å; Y52-F62 HydrophobicContact CE1-CE1 4.38Å; Y52-F62 AromaticContact CE1-CE2 3.24Å; Y52-F62 HydrophobicContact CE1-CE2 3.24Å; Y52-F62 HydrophobicContact CE1-CG 4.19Å; Y52-F62 AromaticContact CE1-CZ 3.73Å; Y52-F62 HydrophobicContact CE1-CZ 3.73Å; Y52-F62 HydrophobicContact CE2-CD2 4.45Å; Y52-F62 HydrophobicContact CG-CE2 4.22Å; Y52-F62 AromaticContact CZ-CD2 3.67Å; Y52-F62 AromaticContact CZ-CE2 3.83Å; Y52-F62 PolarHBondContact OH-N 2.93Å; A60-F62 HydrophobicContact CB-CE1 3.85Å; A60-F62 HydrophobicContact CB-CZ 4.13Å; F62-Y72 WeakPolarHBondContact CA-O 3.22Å; F62-M73 HydrophobicContact CD1-CB 3.97Å; F62-M73 HydrophobicContact CD1-CG 3.86Å; F62-M73 HydrophobicContact CE1-CB 4.2Å; F62-M73 HydrophobicContact CE1-CG 3.69Å; F62-M73 HydrophobicContact CE1-SD 3.83Å
63T97.9Very high96.1Very high64 Ų6455.5 Ų55.539%0.39331%0.313SS..EExtended strand (participates in β ladder)trans-141.2158172.250.50000109.4A71 Y72T63-A71 CarbonylContact O-C 3.58Å; T63-Y72 PolarHBondContact N-O 3.03Å; T63-Y72 PolarHBondContact O-N 2.81Å
64A97.6Very high96.2Very high26 Ų2657.6 Ų57.622%0.21532%0.321CS..EExtended strand (participates in β ladder)trans-137.2150.8175.100000111.6F21 I43 P45F21-A64 HydrophobicContact CE1-CB 4.2Å; F21-A64 HydrophobicContact CZ-CB 4.18Å; I43-A64 HydrophobicContact CD1-CB 4.09Å; P45-A64 HydrophobicContact CB-CB 3.66Å; P45-A64 HydrophobicContact CG-CB 4.07Å
65D96.6Very high96.3Very high53 Ų5351.4 Ų51.428%0.28329%0.292SS..EExtended strand (participates in β ladder)trans-121.6104.9171173.48.4000108.2S67 S68 N69 T70 Y72D65-S67 VanDerWaalsContact C-N 3.27Å; D65-S67 PolarHBondContact O-N 2.95Å; D65-S67 WeakPolarHBondContact OD1-CB 3.31Å; D65-S67 PolarHBondContact OD1-N 3.2Å; D65-S67 PolarHBondContact OD1-OG 2.68Å; D65-S67 PolarHBondContact OD2-OG 2.85Å; D65-S68 PolarHBondContact O-N 2.82Å; D65-S68 PolarHBondContact OD1-N 3.01Å; D65-S68 VanDerWaalsContact OD2-CB 3.32Å; D65-S68 WeakPolarHBondContact OD2-CB 3.38Å; D65-S68 PolarHBondContact OD2-OG 2.87Å; D65-N69 WeakPolarHBondContact O-CA 3.16Å; D65-N69 PolarHBondContact O-N 2.9Å; D65-T70 PolarHBondContact N-O 2.96Å; D65-T70 PolarHBondContact O-N 3.32Å; D65-Y72 HydrophobicContact CB-CE2 4.14Å
66T95.2Very high96.5Very high76 Ų7645.5 Ų45.547%0.46627%0.271SS..THydrogen-bonded Turntrans-73-19.5-178.953.40000112.7P45 N69P45-T66 HydrophobicContact CB-CG2 4.05Å; P45-T66 VanDerWaalsContact O-CG2 3.29Å; P45-T66 WeakPolarHBondContact O-CG2 3.41Å; T66-N69 PolarHBondContact O-OD1 2.95Å
67S94.2Very high96.6Very high106 Ų10648.8 Ų48.874%0.74130%0.296SS*.THydrogen-bonded Turntrans-73.1-36.1176.375.90000111.8D65D65-S67 VanDerWaalsContact C-N 3.27Å; D65-S67 PolarHBondContact O-N 2.95Å; D65-S67 WeakPolarHBondContact OD1-CB 3.31Å; D65-S67 PolarHBondContact OD1-N 3.2Å; D65-S67 PolarHBondContact OD1-OG 2.68Å; D65-S67 PolarHBondContact OD2-OG 2.85Å
68S95.8Very high96.7Very high39 Ų3943 Ų4327%0.27327%0.27SS..THydrogen-bonded Turntrans-100.41.7178.268.20000113.8D65 T70D65-S68 PolarHBondContact O-N 2.82Å; D65-S68 PolarHBondContact OD1-N 3.01Å; D65-S68 VanDerWaalsContact OD2-CB 3.32Å; D65-S68 WeakPolarHBondContact OD2-CB 3.38Å; D65-S68 PolarHBondContact OD2-OG 2.87Å; S68-T70 PolarHBondContact O-N 3.38Å; S68-T70 PolarHBondContact O-OG1 3.28Å; S68-T70 PolarHBondContact OG-OG1 3.38Å
69N95.8Very high96.9Very high65 Ų6542.2 Ų42.235%0.34825%0.251SS..THydrogen-bonded Turntrans50.642.9-173.8-65.1-40.4000112.9A16 F21 D65 T66A16-N69 HydrophobicContact CB-CB 4.4Å; A16-N69 PolarHBondContact N-O 2.8Å; F21-N69 HydrophobicContact CB-CB 3.9Å; F21-N69 WeakPolarHBondContact CB-OD1 3.44Å; F21-N69 HydrophobicContact CD1-CB 4.12Å; F21-N69 HydrophobicContact CG-CB 3.98Å; D65-N69 WeakPolarHBondContact O-CA 3.16Å; D65-N69 PolarHBondContact O-N 2.9Å; T66-N69 PolarHBondContact O-OD1 2.95Å
70T97.4Very high96.9Very high10 Ų1044 Ų446%0.06127%0.27CS..EExtended strand (participates in β ladder)trans-124.8123.8-174.3-54.40000111.2C14 F21 D65 S68 Y72C14-T70 CarbonylContact O-C 3.46Å; C14-T70 WeakPolarHBondContact O-CA 3.46Å; F21-T70 VanDerWaalsContact CZ-C 3.46Å; D65-T70 PolarHBondContact N-O 2.96Å; D65-T70 PolarHBondContact O-N 3.32Å; S68-T70 PolarHBondContact O-N 3.38Å; S68-T70 PolarHBondContact O-OG1 3.28Å; S68-T70 PolarHBondContact OG-OG1 3.38Å; T70-Y72 HydrophobicContact CG2-CD1 4.27Å; T70-Y72 HydrophobicContact CG2-CE1 3.62Å; T70-Y72 HydrophobicContact CG2-CE2 3.88Å; T70-Y72 WeakPolarHBondContact CG2-OH 3.1Å; T70-Y72 WeakPolarHBondContact O-CE2 3.28Å
71A97.6Very high96.6Very high0 Ų049.8 Ų49.80%030%0.296CS..EExtended strand (participates in β ladder)trans-93154168.800000110S13 C14 F21 I26 W28 I43 T63S13-A71 CarbonylContact C-O 3.6Å; S13-A71 WeakPolarHBondContact CA-O 3.1Å; C14-A71 HydrophobicContact CB-CB 4.44Å; C14-A71 PolarHBondContact N-O 2.86Å; C14-A71 PolarHBondContact O-N 2.82Å; F21-A71 HydrophobicContact CE2-CB 4.12Å; F21-A71 HydrophobicContact CZ-CB 3.86Å; I26-A71 HydrophobicContact CB-CB 4.1Å; I26-A71 HydrophobicContact CG1-CB 4.13Å; I26-A71 HydrophobicContact CG2-CB 3.75Å; W28-A71 HydrophobicContact CZ2-CB 4.11Å; I43-A71 HydrophobicContact CG2-CB 4.43Å; T63-A71 CarbonylContact O-C 3.58Å
72Y98.1Very high96.5Very high53 Ų5346.6 Ų46.621%0.20828%0.277CS..EExtended strand (participates in β ladder)trans-135.1140.2178.6-53.7-86.9000111K11 I12 F62 T63 D65 T70K11-Y72 HydrophobicContact CD-CD1 4.32Å; K11-Y72 VanDerWaalsContact CE-CB 3.45Å; K11-Y72 HydrophobicContact CG-CD1 4.31Å; I12-Y72 CarbonylContact O-C 3.55Å; I12-Y72 WeakPolarHBondContact O-CA 3.38Å; F62-Y72 WeakPolarHBondContact CA-O 3.22Å; T63-Y72 PolarHBondContact N-O 3.03Å; T63-Y72 PolarHBondContact O-N 2.81Å; D65-Y72 HydrophobicContact CB-CE2 4.14Å; T70-Y72 HydrophobicContact CG2-CD1 4.27Å; T70-Y72 HydrophobicContact CG2-CE1 3.62Å; T70-Y72 HydrophobicContact CG2-CE2 3.88Å; T70-Y72 WeakPolarHBondContact CG2-OH 3.1Å; T70-Y72 WeakPolarHBondContact O-CE2 3.28Å
73M98.3Very high96.5Very high0 Ų047.8 Ų47.80%029%0.286CS..EExtended strand (participates in β ladder)trans-116.5123.1165.5175.1-179.569.400108.5K11 I12 W28 I40 A60 T61 F62 L75 Y86K11-M73 WeakPolarHBondContact CA-O 2.96Å; I12-M73 HydrophobicContact CD1-CE 3.6Å; I12-M73 PolarHBondContact N-O 2.78Å; I12-M73 PolarHBondContact O-N 2.03Å; W28-M73 HydrophobicContact CB-SD 3.89Å; W28-M73 HydrophobicContact CD2-CB 3.58Å; W28-M73 HydrophobicContact CD2-CE 4.46Å; W28-M73 HydrophobicContact CD2-CG 4.39Å; W28-M73 HydrophobicContact CD2-SD 4.1Å; W28-M73 HydrophobicContact CE3-CB 3.84Å; W28-M73 HydrophobicContact CE3-CE 3.96Å; W28-M73 HydrophobicContact CE3-SD 4.2Å; W28-M73 HydrophobicContact CG-CB 4.1Å; W28-M73 HydrophobicContact CG-SD 3.98Å; W28-M73 HydrophobicContact CH2-CB 4.03Å; W28-M73 HydrophobicContact CZ2-CB 3.81Å; W28-M73 HydrophobicContact CZ3-CB 4.06Å; I40-M73 HydrophobicContact CD1-CE 3.98Å; I40-M73 HydrophobicContact CD1-SD 3.66Å; I40-M73 HydrophobicContact CG2-SD 4.06Å; A60-M73 HydrophobicContact CB-CG 4.39Å; A60-M73 HydrophobicContact CB-SD 4.44Å; T61-M73 WeakPolarHBondContact O-CA 2.98Å; F62-M73 HydrophobicContact CD1-CB 3.97Å; F62-M73 HydrophobicContact CD1-CG 3.86Å; F62-M73 HydrophobicContact CE1-CB 4.2Å; F62-M73 HydrophobicContact CE1-CG 3.69Å; F62-M73 HydrophobicContact CE1-SD 3.83Å; M73-L75 HydrophobicContact CE-CD1 3.9Å; M73-L75 HydrophobicContact CE-CD2 4.35Å; M73-L75 HydrophobicContact CE-CG 4.03Å; M73-L75 HydrophobicContact CG-CD2 4.45Å; M73-L75 HydrophobicContact CG-CG 4.37Å; M73-L75 HydrophobicContact SD-CD2 4.13Å; M73-L75 HydrophobicContact SD-CG 4.33Å; M73-Y86 HydrophobicContact CE-CD1 3.61Å; M73-Y86 HydrophobicContact CE-CE1 4.26Å; M73-Y86 HydrophobicContact CE-CG 4.14Å
74Q98.2Very high96.4Very high87 Ų8745 Ų4541%0.40727%0.27SS..EExtended strand (participates in β ladder)trans-99.7124.5169.1-177171-9.500109.3V10 A60 T61V10-Q74 CarbonylContact O-C 3.49Å; V10-Q74 WeakPolarHBondContact O-CA 3.49Å; A60-Q74 CarbonylContact C-O 3.56Å; A60-Q74 WeakPolarHBondContact CA-O 3.39Å; T61-Q74 PolarHBondContact N-O 2.86Å; T61-Q74 PolarHBondContact O-N 3.26Å
75L97.4Very high96.5Very high1 Ų145.6 Ų45.61%0.00527%0.27CS..EExtended strand (participates in β ladder)trans-102.8126.1170.2-66.3169.2000108.6S9 V10 I12 K59 A60 M73 L78 Y86S9-L75 CarbonylContact C-O 3.56Å; S9-L75 WeakPolarHBondContact CA-O 3.47Å; S9-L75 WeakPolarHBondContact CB-O 3.47Å; V10-L75 HydrophobicContact CG1-CB 4Å; V10-L75 HydrophobicContact CG1-CD1 4.27Å; V10-L75 PolarHBondContact N-O 3.04Å; V10-L75 PolarHBondContact O-N 2.95Å; I12-L75 HydrophobicContact CD1-CD1 4.3Å; K59-L75 WeakPolarHBondContact O-CA 3.5Å; A60-L75 HydrophobicContact CB-CD2 3.96Å; M73-L75 HydrophobicContact CE-CD1 3.9Å; M73-L75 HydrophobicContact CE-CD2 4.35Å; M73-L75 HydrophobicContact CE-CG 4.03Å; M73-L75 HydrophobicContact CG-CD2 4.45Å; M73-L75 HydrophobicContact CG-CG 4.37Å; M73-L75 HydrophobicContact SD-CD2 4.13Å; M73-L75 HydrophobicContact SD-CG 4.33Å; L75-L78 HydrophobicContact CB-CD2 3.9Å; L75-L78 HydrophobicContact CD1-CD2 4.44Å; L75-Y86 HydrophobicContact CD1-CD1 4.07Å; L75-Y86 HydrophobicContact CD1-CE1 3.48Å; L75-Y86 VanDerWaalsContact CD1-CE1 3.48Å; L75-Y86 HydrophobicContact CD1-CE2 4.14Å
76S96.7Very high96.5Very high36 Ų3643.1 Ų43.125%0.25226%0.257SS..PPolyproline II helixtrans-102.7159.4178.663.10000111.8K59 L78K59-S76 PolarHBondContact O-N 2.82Å; K59-S76 PolarHBondContact O-OG 2.81Å; S76-L78 PolarHBondContact O-N 3.09Å
77S96.1Very high96.6Very high79 Ų7941.6 Ų41.655%0.55224%0.243SC*.SBendtrans50.152.2172.1-57.90000113.3A8A8-S77 PolarHBondContact O-N 2.93Å
78L96.8Very high96.7Very high2 Ų237.2 Ų37.21%0.0121%0.213CC..  trans-58.8138.6-174-71.9172.9000112.4M4 P6 G7 A8 V10 L75 S76 D82 V109M4-L78 HydrophobicContact CB-CD1 3.76Å; M4-L78 HydrophobicContact CE-CD1 4.08Å; M4-L78 HydrophobicContact CG-CD1 3.78Å; P6-L78 CarbonylContact C-O 3.53Å; P6-L78 WeakPolarHBondContact CA-O 3.2Å; G7-L78 PolarHBondContact N-O 3.01Å; A8-L78 WeakPolarHBondContact O-CB 3.5Å; A8-L78 VanDerWaalsContact O-CG 3.28Å; A8-L78 WeakPolarHBondContact O-CG 3.33Å; A8-L78 PolarHBondContact O-N 2.87Å; V10-L78 HydrophobicContact CB-CD1 4.1Å; V10-L78 HydrophobicContact CG1-CD1 3.89Å; V10-L78 HydrophobicContact CG1-CD2 4.28Å; L75-L78 HydrophobicContact CB-CD2 3.9Å; L75-L78 HydrophobicContact CD1-CD2 4.44Å; S76-L78 PolarHBondContact O-N 3.09Å; L78-D82 WeakPolarHBondContact CA-OD2 3.35Å; L78-D82 HydrophobicContact CD2-CB 3.71Å; L78-V109 HydrophobicContact CB-CG1 4.15Å; L78-V109 HydrophobicContact CB-CG2 3.97Å; L78-V109 HydrophobicContact CD1-CG2 4.23Å; L78-V109 HydrophobicContact CD2-CG2 4.44Å; L78-V109 HydrophobicContact CG-CG2 4.46Å
79T95.9Very high96.7Very high57 Ų5735.6 Ų35.635%0.3520%0.201SC..  trans-120.1168.1172.967.80000110.1E81 D82 V109T79-E81 PolarHBondContact O-N 2.88Å; T79-E81 VanDerWaalsContact O-N 3.14Å; T79-D82 PolarHBondContact N-OD2 2.85Å; T79-D82 WeakPolarHBondContact O-CB 3.32Å; T79-D82 PolarHBondContact O-N 2.77Å; T79-D82 PolarHBondContact OG1-OD2 2.84Å; T79-V109 VanDerWaalsContact O-CB 3.3Å; T79-V109 WeakPolarHBondContact O-CB 3.32Å; T79-V109 WeakPolarHBondContact O-CG2 3.22Å
80S94.6Very high96.5Very high85 Ų8534 Ų3459%0.59419%0.19SC*.G310 helixtrans-54.5-32.1176.150.70000112.7D82 S83S80-D82 PolarHBondContact O-N 2.85Å; S80-S83 VanDerWaalsContact O-CB 3.27Å; S80-S83 WeakPolarHBondContact O-CB 3.35Å; S80-S83 PolarHBondContact O-N 2.86Å; S80-S83 VanDerWaalsContact O-N 3.1Å; S80-S83 PolarHBondContact O-OG 2.93Å
81E93.1Very high96Very high125 Ų12533.5 Ų33.558%0.58419%0.188SC*.G310 helixtrans-66.5-16.1176.7-60.9-174-17800114.2K30 T79K30-E81 WeakPolarHBondContact CE-O 3.32Å; K30-E81 PolarHBondContact NZ-O 3.14Å; T79-E81 PolarHBondContact O-N 2.88Å; T79-E81 VanDerWaalsContact O-N 3.14Å
82D95.6Very high95Very high5 Ų539 Ų393%0.02721%0.209CC..G310 helixtrans-83.1-2174.2-58.7-45.3000113.2K30 K59 L78 T79 S80 A84 Y86 V109K30-D82 IonicContact NZ-OD1 3.91Å; K59-D82 WeakPolarHBondContact CE-OD1 3.23Å; K59-D82 WeakPolarHBondContact CE-OD2 3.45Å; K59-D82 IonicContact NZ-OD1 2.81Å; K59-D82 PolarHBondContact NZ-OD1 3.08Å; K59-D82 IonicContact NZ-OD2 3.26Å; K59-D82 PolarHBondContact NZ-OD2 3.42Å; L78-D82 WeakPolarHBondContact CA-OD2 3.35Å; L78-D82 HydrophobicContact CD2-CB 3.71Å; T79-D82 PolarHBondContact N-OD2 2.85Å; T79-D82 WeakPolarHBondContact O-CB 3.32Å; T79-D82 PolarHBondContact O-N 2.77Å; T79-D82 PolarHBondContact OG1-OD2 2.84Å; S80-D82 PolarHBondContact O-N 2.85Å; D82-A84 PolarHBondContact O-N 3.48Å; D82-A84 VanDerWaalsContact O-N 3.09Å; D82-Y86 WeakPolarHBondContact CA-OH 3.44Å; D82-Y86 WeakPolarHBondContact O-CE2 3.36Å; D82-Y86 PolarHBondContact O-OH 3.48Å; D82-V109 HydrophobicContact CB-CG2 4.26Å
83S97.1Very high93.4Very high35 Ų3544 Ų4425%0.24523%0.229CC..  trans-66109.5172.2-56.90000110S80 V107 V109S80-S83 VanDerWaalsContact O-CB 3.27Å; S80-S83 WeakPolarHBondContact O-CB 3.35Å; S80-S83 PolarHBondContact O-N 2.86Å; S80-S83 VanDerWaalsContact O-N 3.1Å; S80-S83 PolarHBondContact O-OG 2.93Å; S83-V107 CarbonylContact C-O 3.59Å; S83-V107 VanDerWaalsContact CA-O 3.29Å; S83-V107 WeakPolarHBondContact CA-O 3.49Å; S83-V109 PolarHBondContact OG-N 3.23Å
84A97.4Very high91.8Very high5 Ų547.5 Ų47.54%0.04127%0.265CS..EExtended strand (participates in β ladder)trans-165.8171-171.300000110.9K30 Q31 R32 D82 Y86 V107K30-A84 HydrophobicContact CD-CB 4.22Å; K30-A84 HydrophobicContact CG-CB 3.57Å; Q31-A84 WeakPolarHBondContact O-CA 3.49Å; Q31-A84 VanDerWaalsContact O-CB 3.29Å; Q31-A84 WeakPolarHBondContact O-CB 3.27Å; R32-A84 HydrophobicContact CG-CB 4.3Å; D82-A84 PolarHBondContact O-N 3.48Å; D82-A84 VanDerWaalsContact O-N 3.09Å; A84-Y86 HydrophobicContact CB-CD2 4.42Å; A84-Y86 HydrophobicContact CB-CE2 3.84Å; A84-V107 PolarHBondContact N-O 3.39Å; A84-V107 PolarHBondContact O-N 2.81Å
85V98.1Very high90Very high38 Ų3851.3 Ų51.323%0.2328%0.277CS..EExtended strand (participates in β ladder)trans-93.3129.4160.8-170.80000108.3Q31 Y87Q31-V85 PolarHBondContact N-O 3.44Å; Q31-V85 PolarHBondContact O-N 2.74Å; V85-Y87 HydrophobicContact CB-CE2 3.82Å; V85-Y87 HydrophobicContact CG1-CD1 4.38Å; V85-Y87 HydrophobicContact CG1-CD2 4.31Å; V85-Y87 HydrophobicContact CG1-CE1 3.72Å; V85-Y87 HydrophobicContact CG1-CE2 3.66Å; V85-Y87 WeakPolarHBondContact CG1-OH 3.34Å
86Y98Very high88.4Confident2 Ų259.8 Ų59.81%0.00832%0.322CS..EExtended strand (participates in β ladder)trans-107.4122.7178.1-67.4-87.9000109.6I12 V29 K30 I40 M73 L75 D82 A84 G104 T105 V107I12-Y86 HydrophobicContact CD1-CD1 4.41Å; I12-Y86 HydrophobicContact CD1-CD2 4.01Å; I12-Y86 HydrophobicContact CD1-CG 3.77Å; V29-Y86 CarbonylContact O-C 3.47Å; V29-Y86 WeakPolarHBondContact O-CA 3.3Å; K30-Y86 HydrophobicContact CB-CD1 4.13Å; K30-Y86 HydrophobicContact CB-CE1 3.91Å; K30-Y86 HydrophobicContact CD-CE1 3.94Å; K30-Y86 HydrophobicContact CG-CD1 4.31Å; K30-Y86 HydrophobicContact CG-CE1 3.75Å; I40-Y86 HydrophobicContact CD1-CD1 3.77Å; I40-Y86 HydrophobicContact CD1-CE1 3.95Å; M73-Y86 HydrophobicContact CE-CD1 3.61Å; M73-Y86 HydrophobicContact CE-CE1 4.26Å; M73-Y86 HydrophobicContact CE-CG 4.14Å; L75-Y86 HydrophobicContact CD1-CD1 4.07Å; L75-Y86 HydrophobicContact CD1-CE1 3.48Å; L75-Y86 VanDerWaalsContact CD1-CE1 3.48Å; L75-Y86 HydrophobicContact CD1-CE2 4.14Å; D82-Y86 WeakPolarHBondContact CA-OH 3.44Å; D82-Y86 WeakPolarHBondContact O-CE2 3.36Å; D82-Y86 PolarHBondContact O-OH 3.48Å; A84-Y86 HydrophobicContact CB-CD2 4.42Å; A84-Y86 HydrophobicContact CB-CE2 3.84Å; Y86-G104 CarbonylContact O-C 3.46Å; Y86-G104 VanDerWaalsContact O-CA 3.26Å; Y86-G104 WeakPolarHBondContact O-CA 3.48Å; Y86-T105 PolarHBondContact N-O 3.43Å; Y86-T105 PolarHBondContact O-N 2.86Å; Y86-V107 HydrophobicContact CD2-CB 4.03Å; Y86-V107 HydrophobicContact CD2-CG2 3.75Å; Y86-V107 HydrophobicContact CE2-CB 3.84Å; Y86-V107 HydrophobicContact CE2-CG2 3.99Å
87Y97.4Very high87.2Confident43 Ų4360 Ų6017%0.16933%0.326CS..EExtended strand (participates in β ladder)trans-107.7149.9179.3-56.5-86000109.8V29 Q31 L37 V85 W101 G102V29-Y87 PolarHBondContact N-O 3.45Å; V29-Y87 PolarHBondContact O-N 2.91Å; Q31-Y87 HydrophobicContact CB-CD2 4.38Å; Q31-Y87 HydrophobicContact CB-CE2 3.7Å; Q31-Y87 PolarHBondContact OE1-OH 2.97Å; L37-Y87 HydrophobicContact CD2-CE2 4.5Å; V85-Y87 HydrophobicContact CB-CE2 3.82Å; V85-Y87 HydrophobicContact CG1-CD1 4.38Å; V85-Y87 HydrophobicContact CG1-CD2 4.31Å; V85-Y87 HydrophobicContact CG1-CE1 3.72Å; V85-Y87 HydrophobicContact CG1-CE2 3.66Å; V85-Y87 WeakPolarHBondContact CG1-OH 3.34Å; Y87-W101 HydrophobicContact CG-CE3 4.12Å; Y87-W101 HydrophobicContact CG-CZ3 4.27Å; Y87-G102 WeakPolarHBondContact CD1-O 3.3Å
88C96Very high86.6Confident15 Ų1558.8 Ų58.810%0.10131%0.312CS..EExtended strand (participates in β ladder)trans-106.2149.4156.4630000109.4C14 I26 E27 W28 G102C14-C88 HydrophobicContact CB-CB 3.45Å; C14-C88 VanDerWaalsContact CB-CB 3.45Å; C14-C88 WeakPolarHBondContact CB-SG 3.23Å; C14-C88 WeakPolarHBondContact SG-CB 3.48Å; C14-C88 CovalentContact SG-SG 2.03Å; C14-C88 PolarHBondContact SG-SG 3.06Å; I26-C88 HydrophobicContact CG2-CB 4.28Å; E27-C88 CarbonylContact O-C 3.53Å; E27-C88 WeakPolarHBondContact O-CA 3.32Å; W28-C88 HydrophobicContact CE3-CB 4.06Å; W28-C88 HydrophobicContact CH2-CB 4.24Å; W28-C88 HydrophobicContact CZ3-CB 3.91Å; C88-G102 PolarHBondContact O-N 2.97Å
89A94.4Very high85.8Confident4 Ų462.9 Ų62.93%0.03333%0.334CS..EExtended strand (participates in β ladder)trans-136.8162.3170.900000111.3I26 E27 M98 Y100 W101I26-A89 WeakPolarHBondContact CA-O 3.45Å; E27-A89 HydrophobicContact CB-CB 4.09Å; E27-A89 WeakPolarHBondContact CB-O 3.35Å; E27-A89 PolarHBondContact N-O 3.17Å; E27-A89 PolarHBondContact O-N 2.93Å; A89-M98 HydrophobicContact CB-CB 3.94Å; A89-M98 HydrophobicContact CB-CG 4.16Å; A89-M98 HydrophobicContact CB-SD 4.01Å; A89-Y100 CarbonylContact C-O 3.37Å; A89-Y100 WeakPolarHBondContact CA-O 3.46Å; A89-Y100 WeakPolarHBondContact CB-O 3.11Å; A89-W101 HydrophobicContact CB-CD2 3.74Å; A89-W101 HydrophobicContact CB-CE3 4.13Å; A89-W101 HydrophobicContact CB-CG 4.01Å; A89-W101 HydrophobicContact CB-CZ2 4.28Å
90R92.3Very high85.4Confident31 Ų3167.2 Ų67.212%0.11735%0.345CS..EExtended strand (participates in β ladder)trans-96.8121.3174.9-172.3-163.675.6175.68.8109.6Y19 Y24 W25 D99 Y100Y19-R90 HydrophobicContact CE2-CG 3.96Å; Y24-R90 HydrophobicContact CD1-CG 3.76Å; Y24-R90 HydrophobicContact CG-CG 4.04Å; W25-R90 WeakPolarHBondContact O-CA 3.27Å; R90-D99 IonicContact NH2-OD2 3.26Å; R90-D99 PolarHBondContact NH2-OD2 2.95Å; R90-D99 PolarHBondContact O-N 3.34Å; R90-Y100 PolarHBondContact N-O 3.07Å
91G86.8Confident85.4Confident1 Ų167.9 Ų67.91%0.0134%0.335CS..EExtended strand (participates in β ladder)trans-101.1151.9171.700000112.7W25W25-G91 PolarHBondContact N-O 3.39Å; W25-G91 PolarHBondContact O-N 3.23Å
92Y76.6Confident85.4Confident114 Ų11463.3 Ų63.345%0.44732%0.321SS..EExtended strand (participates in β ladder)trans-108.1142.2177.1-167.9-90.4000111.8Y24 G94 Y95Y24-Y92 HydrophobicContact CD1-CD2 4.19Å; Y24-Y92 AromaticContact CE1-CD2 3.6Å; Y24-Y92 HydrophobicContact CE1-CD2 3.6Å; Y24-Y92 HydrophobicContact CE1-CE2 4.07Å; Y92-G94 PolarHBondContact O-N 3.03Å; Y92-G94 VanDerWaalsContact O-N 3.09Å; Y92-Y95 AromaticContact CD1-CD2 3.61Å; Y92-Y95 HydrophobicContact CD1-CD2 3.61Å; Y92-Y95 HydrophobicContact CD1-CE2 4.12Å; Y92-Y95 HydrophobicContact CE1-CD2 4.2Å; Y92-Y95 HydrophobicContact CE1-CE2 4.25Å; Y92-Y95 HydrophobicContact CG-CD2 4.46Å; Y92-Y95 PolarHBondContact O-N 3.01Å; Y92-Y95 VanDerWaalsContact O-O 3.06Å
93Y65.5Low85.3Confident160 Ų16072 Ų7263%0.62736%0.361SS*.THydrogen-bonded Turntrans-60.9112.9179.2-136.6-86.7000111.4W25 L44W25-Y93 AromaticContact CD1-CD2 3.95Å; W25-Y93 HydrophobicContact CZ2-CE2 4.12Å; W25-Y93 AromaticContact NE1-CD2 3.27Å; W25-Y93 VanDerWaalsContact NE1-CD2 3.27Å; W25-Y93 AromaticContact NE1-CE2 3.39Å; L44-Y93 HydrophobicContact CD2-CE2 3.97Å
94G63.2Low85.2Confident73 Ų7371.7 Ų71.775%0.75336%0.363SS*.THydrogen-bonded Turntrans92.55.2177.800000116.1Y92Y92-G94 PolarHBondContact O-N 3.03Å; Y92-G94 VanDerWaalsContact O-N 3.09Å
95Y60.7Low85.2Confident167 Ų16773.7 Ų73.766%0.65538%0.375SS*.EExtended strand (participates in β ladder)trans-133.5130.5169.1-61.2-71.9000110Y92 A97Y92-Y95 AromaticContact CD1-CD2 3.61Å; Y92-Y95 HydrophobicContact CD1-CD2 3.61Å; Y92-Y95 HydrophobicContact CD1-CE2 4.12Å; Y92-Y95 HydrophobicContact CE1-CD2 4.2Å; Y92-Y95 HydrophobicContact CE1-CE2 4.25Å; Y92-Y95 HydrophobicContact CG-CD2 4.46Å; Y92-Y95 PolarHBondContact O-N 3.01Å; Y92-Y95 VanDerWaalsContact O-O 3.06Å; Y95-A97 PolarHBondContact O-N 2.6Å
96D64Low85.2Confident178 Ų17874 Ų7495%0.95238%0.379SS*.EExtended strand (participates in β ladder)trans-71.826174.8-59.3-43.1000113
97A71.4Confident85.1Confident41 Ų4173.9 Ų73.934%0.33938%0.379SS..EExtended strand (participates in β ladder)trans-96.7125.4-174.300000111.2Y95Y95-A97 PolarHBondContact O-N 2.6Å
98M82.8Confident85.1Confident53 Ų5374.7 Ų74.726%0.26139%0.388SS..EExtended strand (participates in β ladder)trans-99.490.8173.1-64.3-177.3-170.800109.8E27 V29 A89 W101E27-M98 HydrophobicContact CB-CE 3.91Å; E27-M98 HydrophobicContact CB-SD 4.14Å; E27-M98 HydrophobicContact CG-CE 3.86Å; E27-M98 HydrophobicContact CG-CG 4.14Å; E27-M98 HydrophobicContact CG-SD 4.28Å; V29-M98 HydrophobicContact CG2-CE 4.22Å; V29-M98 HydrophobicContact CG2-SD 4.07Å; A89-M98 HydrophobicContact CB-CB 3.94Å; A89-M98 HydrophobicContact CB-CG 4.16Å; A89-M98 HydrophobicContact CB-SD 4.01Å; M98-W101 HydrophobicContact CB-CZ2 3.74Å; M98-W101 HydrophobicContact CG-CZ2 4.18Å; M98-W101 PolarHBondContact O-NE1 2.94Å; M98-W101 HydrophobicContact SD-CH2 3.66Å; M98-W101 HydrophobicContact SD-CZ2 3.33Å; M98-W101 WeakPolarHBondContact SD-CZ2 3.39Å
99D81Confident85.2Confident88 Ų8874.2 Ų74.247%0.47139%0.385SS..EExtended strand (participates in β ladder)trans-78.3-29.8-169.8-58.9-27.5000113.7R90R90-D99 IonicContact NH2-OD2 3.26Å; R90-D99 PolarHBondContact NH2-OD2 2.95Å; R90-D99 PolarHBondContact O-N 3.34Å
100Y87.9Confident85.1Confident148 Ų14876.7 Ų76.758%0.5840%0.402SS*.EExtended strand (participates in β ladder)trans-132.5126.6-174.8-67.8-91.1000110.3A89 R90A89-Y100 CarbonylContact C-O 3.37Å; A89-Y100 WeakPolarHBondContact CA-O 3.46Å; A89-Y100 WeakPolarHBondContact CB-O 3.11Å; R90-Y100 PolarHBondContact N-O 3.07Å
101W93.1Very high84.7Confident100 Ų10082.9 Ų82.938%0.37945%0.45SS..EExtended strand (participates in β ladder)trans-116.4139.4-177.8-7069.7000111V29 L37 Y87 A89 M98V29-W101 HydrophobicContact CB-CH2 4.11Å; V29-W101 HydrophobicContact CB-CZ3 3.86Å; V29-W101 HydrophobicContact CG1-CH2 4.05Å; V29-W101 HydrophobicContact CG1-CZ3 4.01Å; V29-W101 HydrophobicContact CG2-CH2 3.78Å; V29-W101 HydrophobicContact CG2-CZ3 3.93Å; L37-W101 HydrophobicContact CD1-CH2 3.84Å; L37-W101 HydrophobicContact CD1-CZ2 4.46Å; L37-W101 HydrophobicContact CD1-CZ3 4.33Å; Y87-W101 HydrophobicContact CG-CE3 4.12Å; Y87-W101 HydrophobicContact CG-CZ3 4.27Å; A89-W101 HydrophobicContact CB-CD2 3.74Å; A89-W101 HydrophobicContact CB-CE3 4.13Å; A89-W101 HydrophobicContact CB-CG 4.01Å; A89-W101 HydrophobicContact CB-CZ2 4.28Å; M98-W101 HydrophobicContact CB-CZ2 3.74Å; M98-W101 HydrophobicContact CG-CZ2 4.18Å; M98-W101 PolarHBondContact O-NE1 2.94Å; M98-W101 HydrophobicContact SD-CH2 3.66Å; M98-W101 HydrophobicContact SD-CZ2 3.33Å; M98-W101 WeakPolarHBondContact SD-CZ2 3.39Å
102G93.4Very high84.6Confident28 Ų2887 Ų8729%0.28947%0.472SS..  trans-68.8162.3166.400000111.5Y87 C88 G104Y87-G102 WeakPolarHBondContact CD1-O 3.3Å; C88-G102 PolarHBondContact O-N 2.97Å; G102-G104 PolarHBondContact O-N 3.46Å; G102-G104 VanDerWaalsContact O-N 3.09Å
103Q94.3Very high85Confident188 Ų18885.6 Ų85.688%0.87947%0.473SS*.  trans-65.6-12.1179.2-65.1-62.5-4400114
104G95.6Very high86.1Confident28 Ų2881.4 Ų81.429%0.28947%0.465SS..  trans84.8149-177.900000113.5Y86 G102Y86-G104 CarbonylContact O-C 3.46Å; Y86-G104 VanDerWaalsContact O-CA 3.26Å; Y86-G104 WeakPolarHBondContact O-CA 3.48Å; G102-G104 PolarHBondContact O-N 3.46Å; G102-G104 VanDerWaalsContact O-N 3.09Å
105T97.1Very high87.5Confident47 Ų4781.9 Ų81.929%0.28845%0.448SS..EExtended strand (participates in β ladder)trans-115.2113.1173.7-61.80000108.7V2 Y86 V107V2-T105 HydrophobicContact CG2-CG2 4.23Å; Y86-T105 PolarHBondContact N-O 3.43Å; Y86-T105 PolarHBondContact O-N 2.86Å; T105-V107 HydrophobicContact CG2-CG2 4.35Å; T105-V107 PolarHBondContact O-N 2.98Å
106S97.4Very high89.1Confident44 Ų4476.6 Ų76.631%0.30844%0.435SS..EExtended strand (participates in β ladder)trans-72.3123.7171.7173.20000110A1 V2A1-S106 CarbonylContact C-O 3.52Å; A1-S106 WeakPolarHBondContact CA-O 3.45Å; V2-S106 PolarHBondContact N-O 3.12Å
107V97.3Very high90.8Very high1 Ų169.9 Ų69.91%0.00640%0.4CS..EExtended strand (participates in β ladder)trans-115.8131.8171.1178.40000107.7V2 M4 V10 I12 S83 A84 Y86 T105 V109V2-V107 WeakPolarHBondContact O-CA 3.39Å; M4-V107 HydrophobicContact CG-CG1 4.07Å; V10-V107 HydrophobicContact CG1-CG1 4.48Å; V10-V107 HydrophobicContact CG1-CG2 4.5Å; I12-V107 HydrophobicContact CD1-CG2 4.19Å; S83-V107 CarbonylContact C-O 3.59Å; S83-V107 VanDerWaalsContact CA-O 3.29Å; S83-V107 WeakPolarHBondContact CA-O 3.49Å; A84-V107 PolarHBondContact N-O 3.39Å; A84-V107 PolarHBondContact O-N 2.81Å; Y86-V107 HydrophobicContact CD2-CB 4.03Å; Y86-V107 HydrophobicContact CD2-CG2 3.75Å; Y86-V107 HydrophobicContact CE2-CB 3.84Å; Y86-V107 HydrophobicContact CE2-CG2 3.99Å; T105-V107 HydrophobicContact CG2-CG2 4.35Å; T105-V107 PolarHBondContact O-N 2.98Å; V107-V109 HydrophobicContact CG1-CG2 4.26Å
108T97.3Very high92.2Very high59 Ų5971.9 Ų71.936%0.36241%0.405SS..EExtended strand (participates in β ladder)trans-122.5127.6176.2-58.80000108.5V2 L3 M4V2-T108 PolarHBondContact O-N 3.49Å; L3-T108 CarbonylContact C-O 3.6Å; L3-T108 WeakPolarHBondContact CA-O 3.35Å; L3-T108 HydrophobicContact CD1-CG2 3.97Å; M4-T108 PolarHBondContact N-O 2.6Å
109V96.4Very high92.9Very high6 Ų673.4 Ų73.44%0.03642%0.416CS..EExtended strand (participates in β ladder)trans-113.8110.3180-171.50000108.7M4 P6 L78 T79 D82 S83 V107M4-V109 HydrophobicContact CB-CG2 4.33Å; M4-V109 VanDerWaalsContact O-CA 3.32Å; M4-V109 WeakPolarHBondContact O-CA 3.45Å; P6-V109 HydrophobicContact CG-CG1 4.19Å; L78-V109 HydrophobicContact CB-CG1 4.15Å; L78-V109 HydrophobicContact CB-CG2 3.97Å; L78-V109 HydrophobicContact CD1-CG2 4.23Å; L78-V109 HydrophobicContact CD2-CG2 4.44Å; L78-V109 HydrophobicContact CG-CG2 4.46Å; T79-V109 VanDerWaalsContact O-CB 3.3Å; T79-V109 WeakPolarHBondContact O-CB 3.32Å; T79-V109 WeakPolarHBondContact O-CG2 3.22Å; D82-V109 HydrophobicContact CB-CG2 4.26Å; S83-V109 PolarHBondContact OG-N 3.23Å; V107-V109 HydrophobicContact CG1-CG2 4.26Å
110S93.6Very high93.9Very high56 Ų5672.2 Ų72.239%0.39241%0.411SS..  trans-142.7150.7-179.865.60000111.5L3 M4 P6L3-S110 WeakPolarHBondContact CD1-OG 3.35Å; M4-S110 PolarHBondContact O-N 2.93Å; P6-S110 WeakPolarHBondContact CD-O 3.29Å
111S83.9Confident94.5Very high161 Ų16165.3 Ų65.3100%1.12640%0.396SS*.  trans-74.70174.556.70000112.4

Retrieved 111 of 111 residues in 27.9 ms (Link to these results)

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