A0A087WY85_HUMAN Loading...

E2 ubiquitin-conjugating enzyme

AlphaFold DB , UniProt , Accession A0A087WY85, Species HUMAN (Homo sapiens, Human), Gene UBE2D3, Length 148 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
1M62.1Low80.6Confident200 Ų20083.8 Ų83.899%0.98540%0.398SS*.  0-43.90-66.8-165.8-147.800113.9K5M1-K5 PolarHBondContact O-N 2.91Å
2L74.5Confident80.9Confident113 Ų11382.8 Ų82.859%0.59241%0.407SS*.Hα-helixtrans-62.9-45.1-179.3-171.469000113.3L4 K5 K6 F63L2-L4 PolarHBondContact O-N 3.25Å; L2-K5 PolarHBondContact O-N 2.95Å; L2-K6 PolarHBondContact O-N 3.32Å; L2-F63 HydrophobicContact CD2-CE2 4.25Å; L2-F63 HydrophobicContact CD2-CZ 4.31Å
3S76.7Confident81Confident14 Ų1480.2 Ų80.210%0.09840%0.395CS..Hα-helixtrans-54.9-50.3178176.10000112.6K5 K6 K7 Y61S3-K5 PolarHBondContact O-N 3.49Å; S3-K6 PolarHBondContact O-N 3.22Å; S3-K7 WeakPolarHBondContact O-CG 3.37Å; S3-K7 PolarHBondContact O-N 3.06Å; S3-Y61 WeakPolarHBondContact CA-O 3.29Å; S3-Y61 WeakPolarHBondContact CB-O 3.38Å; S3-Y61 PolarHBondContact OG-O 2.78Å
4L79.5Confident81.2Confident72 Ų7275.4 Ų75.438%0.37737%0.372SS..Hα-helixtrans-65.7-39.7179.8-172.764.1000112.6L2 K7 K8 M31L2-L4 PolarHBondContact O-N 3.25Å; L4-K7 PolarHBondContact O-N 2.74Å; L4-K8 WeakPolarHBondContact O-CG 3.29Å; L4-K8 PolarHBondContact O-N 3.26Å; L4-M31 HydrophobicContact CD1-CB 3.8Å; L4-M31 HydrophobicContact CD1-CG 3.96Å
5K82.8Confident81Confident153 Ų15375.8 Ų75.867%0.66539%0.392SS*.Hα-helixtrans-61.8-45.1175.3-76.2-176.9177.2-177.30111.4M1 L2 S3 K8 K9M1-K5 PolarHBondContact O-N 2.91Å; L2-K5 PolarHBondContact O-N 2.95Å; S3-K5 PolarHBondContact O-N 3.49Å; K5-K8 PolarHBondContact O-N 2.89Å; K5-K9 PolarHBondContact O-N 3.3Å; K5-K9 VanDerWaalsContact O-N 3.07Å
6K84.7Confident80.9Confident40 Ų4082.6 Ų82.617%0.17441%0.411CS..Hα-helixtrans-61.9-47177.3-178.2171.2168.7174.80111.5L2 S3 K8 K9 E10 Y61 P62 P96 L98L2-K6 PolarHBondContact O-N 3.32Å; S3-K6 PolarHBondContact O-N 3.22Å; K6-K8 PolarHBondContact O-N 3.42Å; K6-K9 WeakPolarHBondContact O-CB 3.49Å; K6-K9 PolarHBondContact O-N 2.91Å; K6-K9 VanDerWaalsContact O-N 3.15Å; K6-E10 WeakPolarHBondContact CE-OE1 3.39Å; K6-E10 IonicContact NZ-OE1 3.72Å; K6-E10 PolarHBondContact O-N 2.99Å; K6-Y61 HydrophobicContact CD-CD1 4.45Å; K6-Y61 HydrophobicContact CD-CE1 3.77Å; K6-Y61 WeakPolarHBondContact CE-OH 3.44Å; K6-Y61 HydrophobicContact CG-CE1 4.06Å; K6-P62 HydrophobicContact CD-CB 3.59Å; K6-P62 HydrophobicContact CD-CG 3.52Å; K6-P96 PolarHBondContact NZ-O 2.93Å; K6-L98 PolarHBondContact NZ-O 2.83Å
7K84.8Confident80.6Confident0 Ų085 Ų850%043%0.426CS..Hα-helixtrans-61.4-42.3179.1-68.8-178.7-61.6171.90113S3 L4 K9 E10 L11 M31 F32 W34 F57 Y61S3-K7 WeakPolarHBondContact O-CG 3.37Å; S3-K7 PolarHBondContact O-N 3.06Å; L4-K7 PolarHBondContact O-N 2.74Å; K7-K9 VanDerWaalsContact C-N 3.32Å; K7-K9 PolarHBondContact O-N 3.26Å; K7-E10 PolarHBondContact O-N 3.45Å; K7-L11 WeakPolarHBondContact O-CB 3.39Å; K7-L11 PolarHBondContact O-N 3.01Å; K7-M31 HydrophobicContact CB-CE 4.41Å; K7-M31 VanDerWaalsContact CD-O 3.27Å; K7-M31 WeakPolarHBondContact CD-O 3.37Å; K7-M31 WeakPolarHBondContact CE-O 3.44Å; K7-M31 PolarHBondContact NZ-O 3.02Å; K7-F32 VanDerWaalsContact NZ-CE2 3.27Å; K7-W34 HydrophobicContact CB-CZ2 4.23Å; K7-F57 HydrophobicContact CD-CB 4.22Å; K7-F57 HydrophobicContact CD-CD1 3.91Å; K7-F57 HydrophobicContact CD-CD2 4.07Å; K7-F57 HydrophobicContact CD-CE1 4.22Å; K7-F57 HydrophobicContact CD-CE2 4.4Å; K7-F57 HydrophobicContact CD-CG 3.8Å; K7-F57 HydrophobicContact CD-CZ 4.44Å; K7-F57 HydrophobicContact CG-CD1 4.25Å; K7-F57 HydrophobicContact CG-CE1 4.18Å; K7-F57 HydrophobicContact CG-CZ 4.5Å; K7-Y61 HydrophobicContact CG-CD1 4.14Å; K7-Y61 HydrophobicContact CG-CE1 4.18Å
8K84.6Confident80.1Confident128 Ų12884.7 Ų84.756%0.55743%0.431SS*.Hα-helixtrans-62.3-39.5174.3-74.7-174.2176.2-170.20112.3L4 K5 K6 S12 M31L4-K8 WeakPolarHBondContact O-CG 3.29Å; L4-K8 PolarHBondContact O-N 3.26Å; K5-K8 PolarHBondContact O-N 2.89Å; K6-K8 PolarHBondContact O-N 3.42Å; K8-S12 PolarHBondContact O-N 2.87Å; K8-M31 HydrophobicContact CG-CE 4.17Å
9K85.6Confident79.8Confident140 Ų14081.3 Ų81.361%0.60942%0.415SS*.Hα-helixtrans-63-48.2174.3179.4172.1178.7169.80111.4K5 K6 K7 L11 S12 D13K5-K9 PolarHBondContact O-N 3.3Å; K5-K9 VanDerWaalsContact O-N 3.07Å; K6-K9 WeakPolarHBondContact O-CB 3.49Å; K6-K9 PolarHBondContact O-N 2.91Å; K6-K9 VanDerWaalsContact O-N 3.15Å; K7-K9 VanDerWaalsContact C-N 3.32Å; K7-K9 PolarHBondContact O-N 3.26Å; K9-L11 VanDerWaalsContact C-N 3.33Å; K9-L11 PolarHBondContact O-N 2.9Å; K9-S12 WeakPolarHBondContact O-CB 3.39Å; K9-S12 PolarHBondContact O-N 3.32Å; K9-S12 VanDerWaalsContact O-N 3.15Å; K9-D13 PolarHBondContact O-N 3Å
10E85.2Confident79.6Confident8 Ų882.8 Ų82.84%0.03744%0.44CS..Hα-helixtrans-63-37.8178.6-72.4-167-154.700113.2K6 K7 S12 D13 L14 W34 Y61 T99 I100K6-E10 WeakPolarHBondContact CE-OE1 3.39Å; K6-E10 IonicContact NZ-OE1 3.72Å; K6-E10 PolarHBondContact O-N 2.99Å; K7-E10 PolarHBondContact O-N 3.45Å; E10-S12 VanDerWaalsContact C-N 3.34Å; E10-D13 PolarHBondContact O-N 3.36Å; E10-L14 WeakPolarHBondContact O-CB 3.25Å; E10-L14 WeakPolarHBondContact O-CG 3.4Å; E10-L14 PolarHBondContact O-N 3.42Å; E10-W34 HydrophobicContact CB-CH2 4.36Å; E10-Y61 PolarHBondContact OE1-OH 3.29Å; E10-T99 HydrophobicContact CG-CG2 4.28Å; E10-T99 WeakPolarHBondContact OE2-CA 3.49Å; E10-I100 WeakPolarHBondContact OE2-CG1 3.41Å; E10-I100 PolarHBondContact OE2-N 3.06Å
11L85.7Confident79.6Confident54 Ų5482 Ų8228%0.28343%0.434SS..Hα-helixtrans-62.2-43.4173.6-175.564.4000111.2K7 K9 L14 A15 P26 M31 W34K7-L11 WeakPolarHBondContact O-CB 3.39Å; K7-L11 PolarHBondContact O-N 3.01Å; K9-L11 VanDerWaalsContact C-N 3.33Å; K9-L11 PolarHBondContact O-N 2.9Å; L11-L14 PolarHBondContact O-N 3.48Å; L11-A15 WeakPolarHBondContact O-CB 3.33Å; L11-A15 PolarHBondContact O-N 2.89Å; L11-P26 HydrophobicContact CD2-CG 4.37Å; L11-M31 HydrophobicContact CD2-CE 4.39Å; L11-W34 HydrophobicContact CB-CH2 3.91Å; L11-W34 HydrophobicContact CB-CZ2 4.14Å; L11-W34 HydrophobicContact CD1-CH2 4.33Å
12S84.3Confident80.9Confident72 Ų7272.7 Ų72.750%0.50339%0.389SS..Hα-helixtrans-64.8-38.4175.7-1750000112.4K8 K9 E10 A15 R16K8-S12 PolarHBondContact O-N 2.87Å; K9-S12 WeakPolarHBondContact O-CB 3.39Å; K9-S12 PolarHBondContact O-N 3.32Å; K9-S12 VanDerWaalsContact O-N 3.15Å; E10-S12 VanDerWaalsContact C-N 3.34Å; S12-A15 PolarHBondContact O-N 2.88Å; S12-R16 WeakPolarHBondContact O-CB 3.48Å; S12-R16 PolarHBondContact O-N 3.07Å
13D83Confident81.7Confident48 Ų4870.3 Ų70.326%0.25738%0.381SS..Hα-helixtrans-69.5-41.7178.4-72.2-34.1000110.9K9 E10 A15 R16 D17K9-D13 PolarHBondContact O-N 3Å; E10-D13 PolarHBondContact O-N 3.36Å; D13-A15 VanDerWaalsContact C-N 3.32Å; D13-A15 PolarHBondContact O-N 3.34Å; D13-R16 PolarHBondContact O-N 2.93Å; D13-R16 IonicContact OD1-CZ 3.68Å; D13-R16 IonicContact OD1-NH1 3.62Å; D13-R16 IonicContact OD1-NH2 2.73Å; D13-R16 PolarHBondContact OD1-NH2 3.41Å; D13-D17 PolarHBondContact O-N 3.39Å
14L83.1Confident82.5Confident13 Ų1370.7 Ų70.77%0.06839%0.385CS..Hα-helixtrans-61.2-37.9173-81.3165.5000112.6E10 L11 D17 P18 P19 A24 W34 I100E10-L14 WeakPolarHBondContact O-CB 3.25Å; E10-L14 WeakPolarHBondContact O-CG 3.4Å; E10-L14 PolarHBondContact O-N 3.42Å; L11-L14 PolarHBondContact O-N 3.48Å; L14-D17 CarbonylContact O-C 3.58Å; L14-P18 VanDerWaalsContact O-CA 3.25Å; L14-P18 WeakPolarHBondContact O-CA 3.46Å; L14-P19 HydrophobicContact CD2-CG 4.27Å; L14-A24 HydrophobicContact CD1-CB 4.35Å; L14-W34 HydrophobicContact CD1-CH2 4.47Å; L14-W34 HydrophobicContact CD1-CZ3 3.75Å; L14-I100 HydrophobicContact CD1-CG2 4.44Å
15A79.1Confident83.2Confident82 Ų8268.2 Ų68.268%0.67838%0.377SS*.Hα-helixtrans-72.8-32.2177.400000112.5L11 S12 D13L11-A15 WeakPolarHBondContact O-CB 3.33Å; L11-A15 PolarHBondContact O-N 2.89Å; S12-A15 PolarHBondContact O-N 2.88Å; D13-A15 VanDerWaalsContact C-N 3.32Å; D13-A15 PolarHBondContact O-N 3.34Å
16R78.9Confident83.8Confident185 Ų18563 Ų6370%0.69836%0.359SS*.Hα-helixtrans-77-38.7179-173.5-178.465.8-143.7-15.1112.3S12 D13S12-R16 WeakPolarHBondContact O-CB 3.48Å; S12-R16 PolarHBondContact O-N 3.07Å; D13-R16 PolarHBondContact O-N 2.93Å; D13-R16 IonicContact OD1-CZ 3.68Å; D13-R16 IonicContact OD1-NH1 3.62Å; D13-R16 IonicContact OD1-NH2 2.73Å; D13-R16 PolarHBondContact OD1-NH2 3.41Å
17D75.9Confident84.1Confident123 Ų12363.9 Ų63.966%0.65837%0.368SS*.SBendtrans-136.875.4-176.4-169.921000110D13 L14D13-D17 PolarHBondContact O-N 3.39Å; L14-D17 CarbonylContact O-C 3.58Å
18P72.1Confident84.4Confident80 Ų8067 Ų6752%0.51940%0.399SS..  trans-69.9131.4-176.927.2-32.9000110.2L14 A20L14-P18 VanDerWaalsContact O-CA 3.25Å; L14-P18 WeakPolarHBondContact O-CA 3.46Å; P18-A20 PolarHBondContact O-N 3.49Å
19P74.4Confident84.6Confident19 Ų1968.9 Ų68.912%0.12342%0.416CS..  trans-57130.2170-9.816.8000109.8L14 Q21 C22 L105L14-P19 HydrophobicContact CD2-CG 4.27Å; P19-Q21 PolarHBondContact O-N 3.07Å; P19-C22 HydrophobicContact CB-CB 4.06Å; P19-C22 VanDerWaalsContact CD-O 3.25Å; P19-C22 WeakPolarHBondContact CD-O 3.5Å; P19-C22 HydrophobicContact CG-CB 4.35Å; P19-C22 VanDerWaalsContact CG-O 3.31Å; P19-C22 WeakPolarHBondContact CG-O 3.49Å; P19-C22 PolarHBondContact O-N 2.73Å; P19-L105 HydrophobicContact CB-CD2 4.03Å
20A74.1Confident84.8Confident111 Ų11165.9 Ų65.992%0.91741%0.406SS*.THydrogen-bonded Turntrans-54.7-24.1-172.200000114.6P18P18-A20 PolarHBondContact O-N 3.49Å
21Q81.3Confident85Confident67 Ų6767.2 Ų67.231%0.31341%0.413SS..THydrogen-bonded Turntrans-118-3.5-178.7-66.9178.2-3.700113.8P19 I38 M39P19-Q21 PolarHBondContact O-N 3.07Å; Q21-I38 CarbonylContact O-C 3.52Å; Q21-I38 WeakPolarHBondContact O-CA 3.49Å; Q21-M39 HydrophobicContact CB-CB 4.27Å; Q21-M39 PolarHBondContact O-N 2.75Å
22C89.5Confident85.3Confident5 Ų568.2 Ų68.23%0.03442%0.415CS..EExtended strand (participates in β ladder)trans-138.1130-167.9-25.80000109P19 T37 I38 L104 C108P19-C22 HydrophobicContact CB-CB 4.06Å; P19-C22 VanDerWaalsContact CD-O 3.25Å; P19-C22 WeakPolarHBondContact CD-O 3.5Å; P19-C22 HydrophobicContact CG-CB 4.35Å; P19-C22 VanDerWaalsContact CG-O 3.31Å; P19-C22 WeakPolarHBondContact CG-O 3.49Å; P19-C22 PolarHBondContact O-N 2.73Å; C22-T37 CarbonylContact C-O 3.59Å; C22-T37 VanDerWaalsContact CA-O 3.31Å; C22-T37 WeakPolarHBondContact CA-O 3.44Å; C22-I38 HydrophobicContact CB-CG1 4.12Å; C22-L104 HydrophobicContact CB-CB 3.99Å; C22-L104 HydrophobicContact CB-CD1 4.49Å; C22-C108 WeakPolarHBondContact CB-SG 3.27Å; C22-C108 WeakPolarHBondContact SG-CB 3.39Å; C22-C108 CovalentContact SG-SG 2.11Å; C22-C108 PolarHBondContact SG-SG 3.04Å
23S91.1Very high85.9Confident63 Ų6367 Ų6744%0.44140%0.402SS..EExtended strand (participates in β ladder)trans-132.8155.3177.462.80000110.9A36 T37S23-A36 CarbonylContact O-C 3.49Å; S23-A36 WeakPolarHBondContact O-CA 3.31Å; S23-A36 VanDerWaalsContact O-CB 3.29Å; S23-A36 WeakPolarHBondContact O-CB 3.34Å; S23-T37 PolarHBondContact N-O 3.05Å; S23-T37 PolarHBondContact O-N 3.12Å
24A93.7Very high86.5Confident22 Ų2264.8 Ų64.818%0.18239%0.389CS..EExtended strand (participates in β ladder)trans-156.3153176.300000113.1L14 W34 Q35 A36 I100 L104L14-A24 HydrophobicContact CD1-CB 4.35Å; A24-W34 HydrophobicContact CB-CE3 4.21Å; A24-Q35 CarbonylContact C-O 3.59Å; A24-Q35 WeakPolarHBondContact CA-O 3.43Å; A24-A36 HydrophobicContact CB-CB 3.7Å; A24-I100 HydrophobicContact CB-CG2 4.33Å; A24-L104 HydrophobicContact CB-CD1 3.85Å
25G93.1Very high87.2Confident20 Ų2068.7 Ų68.721%0.20641%0.408CS..EExtended strand (participates in β ladder)trans-166.5167.8175.500000112.9W34 Q35G25-W34 CarbonylContact O-C 3.46Å; G25-W34 WeakPolarHBondContact O-CA 3.15Å; G25-W34 WeakPolarHBondContact O-CB 3.21Å; G25-Q35 PolarHBondContact N-O 3.04Å; G25-Q35 PolarHBondContact O-N 3.38Å
26P94.7Very high88Confident42 Ų4264.8 Ų64.827%0.27338%0.375SS..EExtended strand (participates in β ladder)trans-64.5147177.728.5-34.7000112.3L11 M31 H33 W34L11-P26 HydrophobicContact CD2-CG 4.37Å; P26-M31 HydrophobicContact CB-SD 3.97Å; P26-M31 HydrophobicContact CG-SD 3.98Å; P26-H33 WeakPolarHBondContact CA-O 3.42Å; P26-W34 VanDerWaalsContact CA-CD1 3.42Å
27V91.9Very high88.8Confident60 Ų6057.4 Ų57.436%0.36435%0.351SS..EExtended strand (participates in β ladder)trans-87.9108.2171.8-176.80000108.2D29 D30 H33 Q35V27-D29 PolarHBondContact O-N 2.97Å; V27-D30 PolarHBondContact O-N 2.86Å; V27-H33 PolarHBondContact N-O 3.44Å; V27-Q35 HydrophobicContact CG2-CB 3.84Å
28G91Very high89.8Confident65 Ų6551.6 Ų51.667%0.6732%0.319SS*.THydrogen-bonded Turntrans59.6-130.8-173.800000111.5
29D88.3Confident90.9Very high168 Ų16851.8 Ų51.890%0.89832%0.315SS*.THydrogen-bonded Turntrans-92.1-4.3-178.8-63.3-38.8000113.7V27 M31V27-D29 PolarHBondContact O-N 2.97Å; D29-M31 PolarHBondContact O-N 2.88Å; D29-M31 VanDerWaalsContact O-N 3.12Å
30D90.1Very high92Very high77 Ų7751.1 Ų51.141%0.41231%0.311SS..EExtended strand (participates in β ladder)trans-80.997.6-178.4-173.14.5000111.9V27 F32 H33V27-D30 PolarHBondContact O-N 2.86Å; D30-F32 PolarHBondContact O-N 2.81Å; D30-F32 VanDerWaalsContact O-N 3.08Å; D30-F32 WeakPolarHBondContact OD1-CA 3.35Å; D30-F32 WeakPolarHBondContact OD1-CB 3.45Å; D30-F32 PolarHBondContact OD1-N 3.38Å; D30-H33 HydrophobicContact CB-CB 4.2Å; D30-H33 PolarHBondContact O-N 3.41Å; D30-H33 VanDerWaalsContact O-N 3.12Å; D30-H33 WeakPolarHBondContact OD2-CB 3.16Å
31M89.3Confident93Very high35 Ų3546 Ų4617%0.17227%0.268CS..EExtended strand (participates in β ladder)trans-67.3-4.2175.4-67.5-63-59.300114.2L4 K7 K8 L11 P26 D29 W34L4-M31 HydrophobicContact CD1-CB 3.8Å; L4-M31 HydrophobicContact CD1-CG 3.96Å; K7-M31 HydrophobicContact CB-CE 4.41Å; K7-M31 VanDerWaalsContact CD-O 3.27Å; K7-M31 WeakPolarHBondContact CD-O 3.37Å; K7-M31 WeakPolarHBondContact CE-O 3.44Å; K7-M31 PolarHBondContact NZ-O 3.02Å; K8-M31 HydrophobicContact CG-CE 4.17Å; L11-M31 HydrophobicContact CD2-CE 4.39Å; P26-M31 HydrophobicContact CB-SD 3.97Å; P26-M31 HydrophobicContact CG-SD 3.98Å; D29-M31 PolarHBondContact O-N 2.88Å; D29-M31 VanDerWaalsContact O-N 3.12Å; M31-W34 HydrophobicContact CE-CZ2 4.35Å; M31-W34 PolarHBondContact O-NE1 3.4Å
32F93Very high93.5Very high76 Ų7647.8 Ų47.833%0.33328%0.28SS..EExtended strand (participates in β ladder)trans-101-8173.6-67.3-96.9000113.4K7 D30 H56 F57K7-F32 VanDerWaalsContact NZ-CE2 3.27Å; D30-F32 PolarHBondContact O-N 2.81Å; D30-F32 VanDerWaalsContact O-N 3.08Å; D30-F32 WeakPolarHBondContact OD1-CA 3.35Å; D30-F32 WeakPolarHBondContact OD1-CB 3.45Å; D30-F32 PolarHBondContact OD1-N 3.38Å; F32-H56 WeakPolarHBondContact O-CA 3.43Å; F32-F57 HydrophobicContact CD1-CB 4.05Å; F32-F57 WeakPolarHBondContact O-CD2 3.4Å; F32-F57 PolarHBondContact O-N 3.32Å
33H95.9Very high93.6Very high47 Ų4755.3 Ų55.322%0.21832%0.32CS..EExtended strand (participates in β ladder)trans-120.9111.3175.7-179.6-152.7000109.6P26 V27 D30 T54 I55 H56P26-H33 WeakPolarHBondContact CA-O 3.42Å; V27-H33 PolarHBondContact N-O 3.44Å; D30-H33 HydrophobicContact CB-CB 4.2Å; D30-H33 PolarHBondContact O-N 3.41Å; D30-H33 VanDerWaalsContact O-N 3.12Å; D30-H33 WeakPolarHBondContact OD2-CB 3.16Å; H33-T54 PolarHBondContact CD2-OG1 3.14Å; H33-T54 PolarHBondContact NE2-OG1 2.93Å; H33-I55 WeakPolarHBondContact CA-O 3.32Å; H33-H56 AromaticContact CD2-CD2 3.86Å; H33-H56 AromaticContact CD2-CE1 3.55Å; H33-H56 AromaticContact CD2-NE2 3.39Å; H33-H56 PolarHBondContact CD2-NE2 2.83Å; H33-H56 AromaticContact CG-NE2 3.83Å; H33-H56 AromaticContact NE2-CE1 3.63Å; H33-H56 AromaticContact NE2-NE2 3.68Å
34W96.8Very high93.8Very high0 Ų052.9 Ų52.90%030%0.303CS..EExtended strand (participates in β ladder)trans-112.4150.7176.8-70.819.8000110.5K7 E10 L11 L14 A24 G25 P26 M31 I55 F57 I100K7-W34 HydrophobicContact CB-CZ2 4.23Å; E10-W34 HydrophobicContact CB-CH2 4.36Å; L11-W34 HydrophobicContact CB-CH2 3.91Å; L11-W34 HydrophobicContact CB-CZ2 4.14Å; L11-W34 HydrophobicContact CD1-CH2 4.33Å; L14-W34 HydrophobicContact CD1-CH2 4.47Å; L14-W34 HydrophobicContact CD1-CZ3 3.75Å; A24-W34 HydrophobicContact CB-CE3 4.21Å; G25-W34 CarbonylContact O-C 3.46Å; G25-W34 WeakPolarHBondContact O-CA 3.15Å; G25-W34 WeakPolarHBondContact O-CB 3.21Å; P26-W34 VanDerWaalsContact CA-CD1 3.42Å; M31-W34 HydrophobicContact CE-CZ2 4.35Å; M31-W34 PolarHBondContact O-NE1 3.4Å; W34-I55 HydrophobicContact CB-CB 4.04Å; W34-I55 PolarHBondContact N-O 3.25Å; W34-I55 PolarHBondContact O-N 2.79Å; W34-F57 HydrophobicContact CB-CE2 4.09Å; W34-F57 AromaticContact CD1-CE2 3.62Å; W34-F57 AromaticContact CD2-CE2 3.56Å; W34-F57 HydrophobicContact CD2-CE2 3.56Å; W34-F57 AromaticContact CD2-CZ 3.77Å; W34-F57 HydrophobicContact CD2-CZ 3.77Å; W34-F57 AromaticContact CE2-CE2 3.75Å; W34-F57 AromaticContact CE2-CZ 3.94Å; W34-F57 HydrophobicContact CE3-CE2 4.16Å; W34-F57 AromaticContact CE3-CZ 3.93Å; W34-F57 HydrophobicContact CE3-CZ 3.93Å; W34-F57 AromaticContact CG-CE2 3.52Å; W34-F57 HydrophobicContact CG-CE2 3.52Å; W34-F57 HydrophobicContact CG-CZ 4.21Å; W34-F57 HydrophobicContact CH2-CZ 4.43Å; W34-F57 HydrophobicContact CZ2-CE2 4.49Å; W34-F57 HydrophobicContact CZ2-CZ 4.29Å; W34-F57 HydrophobicContact CZ3-CZ 4.25Å; W34-F57 AromaticContact NE1-CE2 3.76Å; W34-I100 HydrophobicContact CE3-CG1 4.5Å; W34-I100 HydrophobicContact CE3-CG2 4.38Å; W34-I100 HydrophobicContact CZ3-CB 4.36Å; W34-I100 HydrophobicContact CZ3-CG1 4.23Å; W34-I100 HydrophobicContact CZ3-CG2 4.32Å
35Q96.9Very high94Very high96 Ų9652.5 Ų52.545%0.44930%0.299SS..EExtended strand (participates in β ladder)trans-105.2142.6164.3-173.2172.241.300108.5A24 G25 V27 L53A24-Q35 CarbonylContact C-O 3.59Å; A24-Q35 WeakPolarHBondContact CA-O 3.43Å; G25-Q35 PolarHBondContact N-O 3.04Å; G25-Q35 PolarHBondContact O-N 3.38Å; V27-Q35 HydrophobicContact CG2-CB 3.84Å; Q35-L53 WeakPolarHBondContact CA-O 3.42Å
36A96.6Very high94.2Very high0 Ų051.6 Ų51.60%029%0.289CS..EExtended strand (participates in β ladder)trans-126.5153.8171.700000110.7S23 A24 F52 L53 I55 L104S23-A36 CarbonylContact O-C 3.49Å; S23-A36 WeakPolarHBondContact O-CA 3.31Å; S23-A36 VanDerWaalsContact O-CB 3.29Å; S23-A36 WeakPolarHBondContact O-CB 3.34Å; A24-A36 HydrophobicContact CB-CB 3.7Å; A36-F52 CarbonylContact O-C 3.53Å; A36-F52 WeakPolarHBondContact O-CA 3.37Å; A36-L53 HydrophobicContact CB-CB 4.3Å; A36-L53 PolarHBondContact N-O 2.84Å; A36-L53 PolarHBondContact O-N 3.37Å; A36-I55 HydrophobicContact CB-CD1 3.83Å; A36-I55 HydrophobicContact CB-CG1 4.48Å; A36-L104 HydrophobicContact CB-CD1 4.16Å; A36-L104 HydrophobicContact CB-CD2 3.74Å
37T95.8Very high94.3Very high30 Ų3054.3 Ų54.318%0.18430%0.298CS..EExtended strand (participates in β ladder)trans-125.5129.8176-54.60000108.2C22 S23 V50 F51 F52C22-T37 CarbonylContact C-O 3.59Å; C22-T37 VanDerWaalsContact CA-O 3.31Å; C22-T37 WeakPolarHBondContact CA-O 3.44Å; S23-T37 PolarHBondContact N-O 3.05Å; S23-T37 PolarHBondContact O-N 3.12Å; T37-V50 HydrophobicContact CG2-CG1 3.44Å; T37-V50 VanDerWaalsContact CG2-CG1 3.44Å; T37-F51 CarbonylContact C-O 3.56Å; T37-F51 WeakPolarHBondContact CA-O 3.45Å; T37-F52 HydrophobicContact CG2-CD1 4.42Å; T37-F52 HydrophobicContact CG2-CE1 4.23Å
38I96Very high94.5Very high0 Ų053.5 Ų53.50%030%0.302CS..EExtended strand (participates in β ladder)trans-117.1123.3172.8-67.8176.7000108Q21 C22 F51 L53 L104 I107 C108 L111Q21-I38 CarbonylContact O-C 3.52Å; Q21-I38 WeakPolarHBondContact O-CA 3.49Å; C22-I38 HydrophobicContact CB-CG1 4.12Å; I38-F51 PolarHBondContact N-O 3.41Å; I38-F51 PolarHBondContact O-N 3.35Å; I38-L53 HydrophobicContact CB-CD1 4.12Å; I38-L53 HydrophobicContact CD1-CD1 3.66Å; I38-L53 HydrophobicContact CD1-CD2 4.12Å; I38-L53 HydrophobicContact CG1-CD1 3.72Å; I38-L104 HydrophobicContact CD1-CD2 4.23Å; I38-L104 HydrophobicContact CG1-CD2 4.5Å; I38-I107 HydrophobicContact CD1-CB 4.01Å; I38-I107 HydrophobicContact CD1-CG2 3.59Å; I38-C108 WeakPolarHBondContact CG2-SG 3.29Å; I38-L111 HydrophobicContact CG2-CD1 3.96Å
39M96.3Very high94.8Very high85 Ų8550.4 Ų50.442%0.41927%0.271SS..EExtended strand (participates in β ladder)trans-75.9130.6167.5-56.6-57-66.500108.2Q21 P41 V50Q21-M39 HydrophobicContact CB-CB 4.27Å; Q21-M39 PolarHBondContact O-N 2.75Å; M39-P41 WeakPolarHBondContact O-CD 3.39Å; M39-V50 HydrophobicContact CE-CG2 3.88Å; M39-V50 HydrophobicContact SD-CG1 4.36Å; M39-V50 HydrophobicContact SD-CG2 3.97Å
40G96.1Very high95.2Very high5 Ų544.6 Ų44.65%0.05224%0.241CC..PPolyproline II helixtrans-55.9124.1175.800000111Y46 G49G40-Y46 WeakPolarHBondContact CA-O 3.38Å; G40-G49 PolarHBondContact N-O 3.34Å
41P95.1Very high95.6Very high3 Ų341 Ų412%0.01922%0.221CC..PPolyproline II helixtrans-58.9145.8-175.9-25.934.3000112.5M39 S44 Q47 L111 C112M39-P41 WeakPolarHBondContact O-CD 3.39Å; P41-S44 WeakPolarHBondContact O-CB 3.49Å; P41-S44 PolarHBondContact O-N 2.64Å; P41-S44 PolarHBondContact O-OG 3.23Å; P41-Q47 WeakPolarHBondContact O-CA 3.46Å; P41-Q47 WeakPolarHBondContact O-CB 3.46Å; P41-L111 HydrophobicContact CG-CB 4.16Å; P41-C112 WeakPolarHBondContact CB-SG 3.49Å
42N92.2Very high96Very high104 Ų10443.3 Ų43.356%0.55623%0.231SC*.THydrogen-bonded Turntrans-60.8151.4171-64.6-26.5000110.5S44N42-S44 PolarHBondContact O-N 3.42Å
43D91.6Very high96.3Very high163 Ų16339.8 Ų39.887%0.87222%0.215SC*.THydrogen-bonded Turntrans61.112.1-178.7-53.1-50.9000114.4
44S95.5Very high96.4Very high13 Ų1338.9 Ų38.99%0.09121%0.213CC..SBendtrans-105.1159.317184.30000110.5P41 N42 Y46 Q47P41-S44 WeakPolarHBondContact O-CB 3.49Å; P41-S44 PolarHBondContact O-N 2.64Å; P41-S44 PolarHBondContact O-OG 3.23Å; N42-S44 PolarHBondContact O-N 3.42Å; S44-Y46 PolarHBondContact O-N 3.39Å; S44-Y46 WeakPolarHBondContact OG-CB 3.46Å; S44-Y46 PolarHBondContact OG-N 3.44Å; S44-Y46 VanDerWaalsContact OG-N 3.12Å; S44-Q47 WeakPolarHBondContact O-CB 3.41Å; S44-Q47 PolarHBondContact O-N 2.9Å; S44-Q47 VanDerWaalsContact O-N 3.14Å; S44-Q47 PolarHBondContact OG-N 3.08Å
45P97.4Very high96.4Very high14 Ų1438.9 Ų38.99%0.09121%0.213CC..THydrogen-bonded Turntrans-67.7-3.217231.9-37.1000113.4Y135 S139 R140 T143P45-Y135 HydrophobicContact CG-CE1 4.13Å; P45-S139 VanDerWaalsContact CB-CB 3.49Å; P45-R140 HydrophobicContact CB-CG 3.84Å; P45-R140 WeakPolarHBondContact O-CA 2.74Å; P45-R140 WeakPolarHBondContact O-CG 3.2Å; P45-T143 PolarHBondContact O-OG1 3.49Å; P45-T143 VanDerWaalsContact O-OG1 3.04Å
46Y98.1Very high96.4Very high0 Ų038.4 Ų38.40%021%0.211CC..THydrogen-bonded Turntrans-94.1-8.6176.5-50.6-63.2000113G40 S44 G48 G49 F51 I74 Y75 H76 L111 Y135 T143G40-Y46 WeakPolarHBondContact CA-O 3.38Å; S44-Y46 PolarHBondContact O-N 3.39Å; S44-Y46 WeakPolarHBondContact OG-CB 3.46Å; S44-Y46 PolarHBondContact OG-N 3.44Å; S44-Y46 VanDerWaalsContact OG-N 3.12Å; Y46-G48 PolarHBondContact O-N 3.14Å; Y46-G49 PolarHBondContact O-N 2.99Å; Y46-F51 AromaticContact CD1-CZ 3.98Å; Y46-F51 HydrophobicContact CD1-CZ 3.98Å; Y46-F51 HydrophobicContact CG-CZ 4.37Å; Y46-I74 HydrophobicContact CD1-CD1 3.86Å; Y46-I74 HydrophobicContact CD1-CG1 4.02Å; Y46-I74 HydrophobicContact CE1-CD1 3.7Å; Y46-I74 HydrophobicContact CE1-CG1 3.6Å; Y46-I74 HydrophobicContact CG-CD1 4.48Å; Y46-Y75 PolarHBondContact OH-O 2.78Å; Y46-H76 AromaticContact CZ-CD2 3.91Å; Y46-H76 PolarHBondContact OH-CD2 3.2Å; Y46-H76 VanDerWaalsContact OH-CD2 3.23Å; Y46-L111 HydrophobicContact CD2-CB 3.97Å; Y46-L111 HydrophobicContact CD2-CD2 4.3Å; Y46-L111 WeakPolarHBondContact CD2-O 3.45Å; Y46-L111 HydrophobicContact CE2-CB 4.25Å; Y46-L111 HydrophobicContact CE2-CD2 4.17Å; Y46-L111 VanDerWaalsContact CE2-O 3.29Å; Y46-L111 WeakPolarHBondContact CE2-O 3.44Å; Y46-Y135 PolarHBondContact OH-OH 2.9Å; Y46-T143 WeakPolarHBondContact O-CG2 3.43Å
47Q96.8Very high96.4Very high99 Ų9939 Ų3946%0.46321%0.213SC..THydrogen-bonded Turntrans-49.3133.7-177.4-179.1175.4-41.300112.4P41 S44 G49P41-Q47 WeakPolarHBondContact O-CA 3.46Å; P41-Q47 WeakPolarHBondContact O-CB 3.46Å; S44-Q47 WeakPolarHBondContact O-CB 3.41Å; S44-Q47 PolarHBondContact O-N 2.9Å; S44-Q47 VanDerWaalsContact O-N 3.14Å; S44-Q47 PolarHBondContact OG-N 3.08Å; Q47-G49 PolarHBondContact O-N 3.18Å
48G95.6Very high96.3Very high44 Ų4439.1 Ų39.145%0.45422%0.215SC..THydrogen-bonded Turntrans82.3-10.7-179.600000114.7Y46Y46-G48 PolarHBondContact O-N 3.14Å
49G97.5Very high96.1Very high0 Ų045.2 Ų45.20%025%0.252CS..  trans-79.4153.6172.500000113.5G40 Y46 Q47 A147G40-G49 PolarHBondContact N-O 3.34Å; Y46-G49 PolarHBondContact O-N 2.99Å; Q47-G49 PolarHBondContact O-N 3.18Å; G49-A147 CarbonylContact C-O 3.52Å; G49-A147 WeakPolarHBondContact CA-O 3.43Å
50V97.7Very high95.9Very high45 Ų4543.5 Ų43.527%0.27325%0.245SC..EExtended strand (participates in β ladder)trans-117.6114.9173.6-174.60000108.5T37 M39 F52 A147T37-V50 HydrophobicContact CG2-CG1 3.44Å; T37-V50 VanDerWaalsContact CG2-CG1 3.44Å; M39-V50 HydrophobicContact CE-CG2 3.88Å; M39-V50 HydrophobicContact SD-CG1 4.36Å; M39-V50 HydrophobicContact SD-CG2 3.97Å; V50-F52 HydrophobicContact CG1-CE1 4.36Å; V50-F52 HydrophobicContact CG1-CE2 4.3Å; V50-F52 HydrophobicContact CG1-CZ 4Å; V50-A147 PolarHBondContact N-O 3.27Å
51F98.3Very high95.7Very high1 Ų143.5 Ų43.50%0.00424%0.243CC..EExtended strand (participates in β ladder)trans-108.7121.2-176.9-59-87.4000110.4T37 I38 Y46 L53 F70 T72 I74 T143 A147T37-F51 CarbonylContact C-O 3.56Å; T37-F51 WeakPolarHBondContact CA-O 3.45Å; I38-F51 PolarHBondContact N-O 3.41Å; I38-F51 PolarHBondContact O-N 3.35Å; Y46-F51 AromaticContact CD1-CZ 3.98Å; Y46-F51 HydrophobicContact CD1-CZ 3.98Å; Y46-F51 HydrophobicContact CG-CZ 4.37Å; F51-L53 WeakPolarHBondContact O-CD1 3.45Å; F51-F70 HydrophobicContact CB-CD1 4.08Å; F51-F70 HydrophobicContact CB-CE1 3.75Å; F51-F70 HydrophobicContact CD1-CD1 4.45Å; F51-F70 HydrophobicContact CD1-CE1 4.32Å; F51-F70 HydrophobicContact CG-CE1 4.19Å; F51-T72 HydrophobicContact CD1-CG2 3.82Å; F51-T72 HydrophobicContact CE1-CG2 4.38Å; F51-I74 HydrophobicContact CD1-CB 4.26Å; F51-I74 HydrophobicContact CD1-CD1 4Å; F51-I74 HydrophobicContact CD1-CG1 4.35Å; F51-I74 HydrophobicContact CE1-CB 4.03Å; F51-I74 HydrophobicContact CE1-CD1 3.72Å; F51-I74 HydrophobicContact CE1-CG1 3.81Å; F51-I74 HydrophobicContact CZ-CD1 4.14Å; F51-I74 HydrophobicContact CZ-CG1 4.44Å; F51-T143 HydrophobicContact CZ-CG2 4.21Å; F51-A147 HydrophobicContact CD1-CB 4Å; F51-A147 HydrophobicContact CE1-CB 3.57Å; F51-A147 HydrophobicContact CE2-CB 4.28Å; F51-A147 HydrophobicContact CZ-CB 3.73Å
52F97.8Very high95.6Very high85 Ų8543.8 Ų43.837%0.37325%0.245SC..EExtended strand (participates in β ladder)trans-91.9137.6175.7-62.4-73.5000110.6A36 T37 V50 T71 T72A36-F52 CarbonylContact O-C 3.53Å; A36-F52 WeakPolarHBondContact O-CA 3.37Å; T37-F52 HydrophobicContact CG2-CD1 4.42Å; T37-F52 HydrophobicContact CG2-CE1 4.23Å; V50-F52 HydrophobicContact CG1-CE1 4.36Å; V50-F52 HydrophobicContact CG1-CE2 4.3Å; V50-F52 HydrophobicContact CG1-CZ 4Å; F52-T71 VanDerWaalsContact C-OG1 3.23Å; F52-T71 WeakPolarHBondContact CB-OG1 3.31Å; F52-T71 PolarHBondContact O-N 3.44Å; F52-T71 PolarHBondContact O-OG1 2.88Å; F52-T72 PolarHBondContact N-OG1 2.83Å; F52-T72 PolarHBondContact O-N 2.85Å
53L98.2Very high95.6Very high1 Ų145.4 Ų45.41%0.00525%0.247CC..EExtended strand (participates in β ladder)trans-126.2148.9176.6-57.688.3000110Q35 A36 I38 F51 V68 A69 F70 I85 I107Q35-L53 WeakPolarHBondContact CA-O 3.42Å; A36-L53 HydrophobicContact CB-CB 4.3Å; A36-L53 PolarHBondContact N-O 2.84Å; A36-L53 PolarHBondContact O-N 3.37Å; I38-L53 HydrophobicContact CB-CD1 4.12Å; I38-L53 HydrophobicContact CD1-CD1 3.66Å; I38-L53 HydrophobicContact CD1-CD2 4.12Å; I38-L53 HydrophobicContact CG1-CD1 3.72Å; F51-L53 WeakPolarHBondContact O-CD1 3.45Å; L53-V68 HydrophobicContact CB-CG1 4.46Å; L53-V68 HydrophobicContact CD2-CG1 3.88Å; L53-A69 CarbonylContact C-O 3.58Å; L53-A69 WeakPolarHBondContact CA-O 3.49Å; L53-A69 WeakPolarHBondContact CB-O 3.37Å; L53-F70 HydrophobicContact CD1-CD1 4.5Å; L53-F70 HydrophobicContact CD1-CE1 4.26Å; L53-F70 HydrophobicContact CD2-CD1 4.44Å; L53-F70 HydrophobicContact CD2-CD2 3.88Å; L53-F70 HydrophobicContact CD2-CE1 4.28Å; L53-F70 HydrophobicContact CD2-CE2 3.67Å; L53-F70 HydrophobicContact CD2-CG 4.26Å; L53-F70 HydrophobicContact CD2-CZ 3.89Å; L53-F70 HydrophobicContact CG-CD1 4.14Å; L53-F70 HydrophobicContact CG-CD2 4.31Å; L53-F70 HydrophobicContact CG-CE1 4.23Å; L53-F70 HydrophobicContact CG-CE2 4.39Å; L53-F70 HydrophobicContact CG-CG 4.18Å; L53-F70 HydrophobicContact CG-CZ 4.36Å; L53-I85 HydrophobicContact CD2-CD1 4.15Å; L53-I107 HydrophobicContact CD2-CD1 4.09Å; L53-I107 HydrophobicContact CD2-CG2 4.44Å
54T97.6Very high95.7Very high28 Ų2843.1 Ų43.117%0.17223%0.23CC..EExtended strand (participates in β ladder)trans-105.2139.7169-1700000109.7H33 H56 V68 A69 T71H33-T54 PolarHBondContact CD2-OG1 3.14Å; H33-T54 PolarHBondContact NE2-OG1 2.93Å; T54-H56 PolarHBondContact OG1-CE1 2.87Å; T54-H56 PolarHBondContact OG1-ND1 3.29Å; T54-V68 WeakPolarHBondContact O-CA 3.21Å; T54-A69 HydrophobicContact CG2-CB 4.17Å; T54-A69 PolarHBondContact N-O 3.28Å; T54-A69 PolarHBondContact O-N 3.18Å; T54-T71 HydrophobicContact CG2-CG2 4.09Å
55I97.8Very high95.7Very high0 Ų044.2 Ų44.20%024%0.237CC..EExtended strand (participates in β ladder)trans-125.9119.9179.7-56.3175.8000107.9H33 W34 A36 F57 P66 K67 V68 I100 L104H33-I55 WeakPolarHBondContact CA-O 3.32Å; W34-I55 HydrophobicContact CB-CB 4.04Å; W34-I55 PolarHBondContact N-O 3.25Å; W34-I55 PolarHBondContact O-N 2.79Å; A36-I55 HydrophobicContact CB-CD1 3.83Å; A36-I55 HydrophobicContact CB-CG1 4.48Å; I55-F57 HydrophobicContact CG2-CD2 4.32Å; I55-F57 HydrophobicContact CG2-CE2 3.84Å; I55-F57 HydrophobicContact CG2-CZ 4.03Å; I55-P66 HydrophobicContact CG2-CB 3.88Å; I55-K67 CarbonylContact C-O 3.57Å; I55-K67 WeakPolarHBondContact CA-O 3.21Å; I55-V68 HydrophobicContact CG1-CG1 4.18Å; I55-V68 HydrophobicContact CG1-CG2 4.18Å; I55-V68 HydrophobicContact CG2-CG2 4.3Å; I55-I100 HydrophobicContact CD1-CG2 3.82Å; I55-I100 HydrophobicContact CG2-CD1 4.09Å; I55-L104 HydrophobicContact CD1-CD2 4.46Å
56H97.1Very high95.6Very high86 Ų8643.8 Ų43.840%0.39823%0.233SC..EExtended strand (participates in β ladder)trans-114.3118.6174.7-6883.6000110.1F32 H33 T54 P66 K67F32-H56 WeakPolarHBondContact O-CA 3.43Å; H33-H56 AromaticContact CD2-CD2 3.86Å; H33-H56 AromaticContact CD2-CE1 3.55Å; H33-H56 AromaticContact CD2-NE2 3.39Å; H33-H56 PolarHBondContact CD2-NE2 2.83Å; H33-H56 AromaticContact CG-NE2 3.83Å; H33-H56 AromaticContact NE2-CE1 3.63Å; H33-H56 AromaticContact NE2-NE2 3.68Å; T54-H56 PolarHBondContact OG1-CE1 2.87Å; T54-H56 PolarHBondContact OG1-ND1 3.29Å; H56-P66 CarbonylContact O-C 3.51Å; H56-P66 WeakPolarHBondContact O-CA 3.44Å; H56-K67 HydrophobicContact CB-CB 4.36Å; H56-K67 PolarHBondContact N-O 3.29Å; H56-K67 PolarHBondContact O-N 2.8Å
57F95.4Very high95.6Very high13 Ų1351.8 Ų51.86%0.05727%0.268CS..  trans-82.9133.2177.6-63.4-94.7000110.2K7 F32 W34 I55 Y61 P66 I100K7-F57 HydrophobicContact CD-CB 4.22Å; K7-F57 HydrophobicContact CD-CD1 3.91Å; K7-F57 HydrophobicContact CD-CD2 4.07Å; K7-F57 HydrophobicContact CD-CE1 4.22Å; K7-F57 HydrophobicContact CD-CE2 4.4Å; K7-F57 HydrophobicContact CD-CG 3.8Å; K7-F57 HydrophobicContact CD-CZ 4.44Å; K7-F57 HydrophobicContact CG-CD1 4.25Å; K7-F57 HydrophobicContact CG-CE1 4.18Å; K7-F57 HydrophobicContact CG-CZ 4.5Å; F32-F57 HydrophobicContact CD1-CB 4.05Å; F32-F57 WeakPolarHBondContact O-CD2 3.4Å; F32-F57 PolarHBondContact O-N 3.32Å; W34-F57 HydrophobicContact CB-CE2 4.09Å; W34-F57 AromaticContact CD1-CE2 3.62Å; W34-F57 AromaticContact CD2-CE2 3.56Å; W34-F57 HydrophobicContact CD2-CE2 3.56Å; W34-F57 AromaticContact CD2-CZ 3.77Å; W34-F57 HydrophobicContact CD2-CZ 3.77Å; W34-F57 AromaticContact CE2-CE2 3.75Å; W34-F57 AromaticContact CE2-CZ 3.94Å; W34-F57 HydrophobicContact CE3-CE2 4.16Å; W34-F57 AromaticContact CE3-CZ 3.93Å; W34-F57 HydrophobicContact CE3-CZ 3.93Å; W34-F57 AromaticContact CG-CE2 3.52Å; W34-F57 HydrophobicContact CG-CE2 3.52Å; W34-F57 HydrophobicContact CG-CZ 4.21Å; W34-F57 HydrophobicContact CH2-CZ 4.43Å; W34-F57 HydrophobicContact CZ2-CE2 4.49Å; W34-F57 HydrophobicContact CZ2-CZ 4.29Å; W34-F57 HydrophobicContact CZ3-CZ 4.25Å; W34-F57 AromaticContact NE1-CE2 3.76Å; I55-F57 HydrophobicContact CG2-CD2 4.32Å; I55-F57 HydrophobicContact CG2-CE2 3.84Å; I55-F57 HydrophobicContact CG2-CZ 4.03Å; F57-Y61 AromaticContact CD1-CD1 3.92Å; F57-Y61 HydrophobicContact CD1-CD1 3.92Å; F57-Y61 AromaticContact CD1-CD2 3.68Å; F57-Y61 HydrophobicContact CD1-CD2 3.68Å; F57-Y61 HydrophobicContact CD1-CE1 4.02Å; F57-Y61 AromaticContact CD1-CE2 3.77Å; F57-Y61 HydrophobicContact CD1-CE2 3.77Å; F57-Y61 AromaticContact CD1-CG 3.75Å; F57-Y61 HydrophobicContact CD1-CG 3.75Å; F57-Y61 AromaticContact CD1-CZ 3.95Å; F57-Y61 HydrophobicContact CE1-CD1 4.41Å; F57-Y61 HydrophobicContact CE1-CD2 4.36Å; F57-Y61 HydrophobicContact CE1-CE1 4.05Å; F57-Y61 AromaticContact CE1-CE2 3.99Å; F57-Y61 HydrophobicContact CE1-CE2 3.99Å; F57-Y61 AromaticContact CE1-CZ 3.83Å; F57-P66 HydrophobicContact CD1-CB 4.25Å; F57-I100 HydrophobicContact CE1-CD1 3.65Å; F57-I100 HydrophobicContact CE1-CG1 3.74Å; F57-I100 HydrophobicContact CZ-CD1 3.79Å; F57-I100 HydrophobicContact CZ-CG1 3.64Å
58P94.8Very high95.6Very high33 Ų3347.8 Ų47.821%0.21425%0.25CS..  trans-71.8161.4170.634.3-37.9000110.6D60 Y61 K64 P65P58-D60 VanDerWaalsContact CB-OD1 3.32Å; P58-D60 WeakPolarHBondContact CB-OD1 3.48Å; P58-D60 PolarHBondContact O-N 3.15Å; P58-Y61 VanDerWaalsContact O-CB 3.32Å; P58-Y61 WeakPolarHBondContact O-CB 3.48Å; P58-Y61 PolarHBondContact O-N 3.32Å; P58-Y61 VanDerWaalsContact O-N 3.15Å; P58-K64 HydrophobicContact CB-CB 4.36Å; P58-K64 HydrophobicContact CG-CB 3.73Å; P58-P65 WeakPolarHBondContact CD-O 3.4Å; P58-P65 WeakPolarHBondContact CG-O 3.49Å
59T91.3Very high95.7Very high128 Ų12846.9 Ų46.979%0.78524%0.239SC*.THydrogen-bonded Turntrans-61.9-29.3-179.6480000113.1
60D91.8Very high95.8Very high49 Ų4947.3 Ų47.326%0.26224%0.241SC..THydrogen-bonded Turntrans-9615.2179.556.8-0.5000113.6P58 F63 K64P58-D60 VanDerWaalsContact CB-OD1 3.32Å; P58-D60 WeakPolarHBondContact CB-OD1 3.48Å; P58-D60 PolarHBondContact O-N 3.15Å; D60-F63 WeakPolarHBondContact O-CB 3.24Å; D60-F63 WeakPolarHBondContact O-CD2 3.37Å; D60-F63 PolarHBondContact O-N 3.17Å; D60-K64 WeakPolarHBondContact OD1-CB 3.41Å; D60-K64 WeakPolarHBondContact OD1-CD 3.38Å; D60-K64 WeakPolarHBondContact OD1-CG 3.46Å; D60-K64 WeakPolarHBondContact OD2-CD 3.47Å; D60-K64 WeakPolarHBondContact OD2-CE 3.34Å; D60-K64 WeakPolarHBondContact OD2-CG 3.13Å; D60-K64 IonicContact OD2-NZ 2.78Å; D60-K64 PolarHBondContact OD2-NZ 3.14Å
61Y91.8Very high95.8Very high4 Ų449.1 Ų49.12%0.01625%0.252CS..THydrogen-bonded Turntrans-55.3133.5170.4-174.2-95.7000111.2S3 K6 K7 E10 F57 P58 W94S3-Y61 WeakPolarHBondContact CA-O 3.29Å; S3-Y61 WeakPolarHBondContact CB-O 3.38Å; S3-Y61 PolarHBondContact OG-O 2.78Å; K6-Y61 HydrophobicContact CD-CD1 4.45Å; K6-Y61 HydrophobicContact CD-CE1 3.77Å; K6-Y61 WeakPolarHBondContact CE-OH 3.44Å; K6-Y61 HydrophobicContact CG-CE1 4.06Å; K7-Y61 HydrophobicContact CG-CD1 4.14Å; K7-Y61 HydrophobicContact CG-CE1 4.18Å; E10-Y61 PolarHBondContact OE1-OH 3.29Å; F57-Y61 AromaticContact CD1-CD1 3.92Å; F57-Y61 HydrophobicContact CD1-CD1 3.92Å; F57-Y61 AromaticContact CD1-CD2 3.68Å; F57-Y61 HydrophobicContact CD1-CD2 3.68Å; F57-Y61 HydrophobicContact CD1-CE1 4.02Å; F57-Y61 AromaticContact CD1-CE2 3.77Å; F57-Y61 HydrophobicContact CD1-CE2 3.77Å; F57-Y61 AromaticContact CD1-CG 3.75Å; F57-Y61 HydrophobicContact CD1-CG 3.75Å; F57-Y61 AromaticContact CD1-CZ 3.95Å; F57-Y61 HydrophobicContact CE1-CD1 4.41Å; F57-Y61 HydrophobicContact CE1-CD2 4.36Å; F57-Y61 HydrophobicContact CE1-CE1 4.05Å; F57-Y61 AromaticContact CE1-CE2 3.99Å; F57-Y61 HydrophobicContact CE1-CE2 3.99Å; F57-Y61 AromaticContact CE1-CZ 3.83Å; P58-Y61 VanDerWaalsContact O-CB 3.32Å; P58-Y61 WeakPolarHBondContact O-CB 3.48Å; P58-Y61 PolarHBondContact O-N 3.32Å; P58-Y61 VanDerWaalsContact O-N 3.15Å; Y61-W94 HydrophobicContact CD2-CZ2 4.2Å; Y61-W94 AromaticContact CE2-CH2 3.7Å; Y61-W94 HydrophobicContact CE2-CH2 3.7Å; Y61-W94 AromaticContact CE2-CZ2 3.53Å; Y61-W94 HydrophobicContact CE2-CZ2 3.53Å
62P93.1Very high95.7Very high9 Ų949.8 Ų49.86%0.05826%0.256CS..THydrogen-bonded Turncis-96.614.510.839.4-39.3000116.4K6 K64 W94 P96K6-P62 HydrophobicContact CD-CB 3.59Å; K6-P62 HydrophobicContact CD-CG 3.52Å; P62-K64 VanDerWaalsContact C-N 3.28Å; P62-K64 PolarHBondContact O-N 2.86Å; P62-W94 HydrophobicContact CB-CZ2 4.48Å; P62-W94 PolarHBondContact O-NE1 3.16Å; P62-P96 HydrophobicContact CB-CB 4.21Å; P62-P96 HydrophobicContact CG-CB 4.07Å
63F93.1Very high95.7Very high139 Ų13953 Ų5361%0.6127%0.266SS*.SBendtrans-73.4-23.9-179.1-57.8-72.1000112.6L2 D60 P96L2-F63 HydrophobicContact CD2-CE2 4.25Å; L2-F63 HydrophobicContact CD2-CZ 4.31Å; D60-F63 WeakPolarHBondContact O-CB 3.24Å; D60-F63 WeakPolarHBondContact O-CD2 3.37Å; D60-F63 PolarHBondContact O-N 3.17Å; F63-P96 HydrophobicContact CD1-CG 4.25Å
64K93.1Very high95.7Very high115 Ų11553.5 Ų53.550%0.527%0.268SS..SBendtrans-113.7150.1166.2-69.4-170.7-174.6135.40111.9P58 D60 P62P58-K64 HydrophobicContact CB-CB 4.36Å; P58-K64 HydrophobicContact CG-CB 3.73Å; D60-K64 WeakPolarHBondContact OD1-CB 3.41Å; D60-K64 WeakPolarHBondContact OD1-CD 3.38Å; D60-K64 WeakPolarHBondContact OD1-CG 3.46Å; D60-K64 WeakPolarHBondContact OD2-CD 3.47Å; D60-K64 WeakPolarHBondContact OD2-CE 3.34Å; D60-K64 WeakPolarHBondContact OD2-CG 3.13Å; D60-K64 IonicContact OD2-NZ 2.78Å; D60-K64 PolarHBondContact OD2-NZ 3.14Å; P62-K64 VanDerWaalsContact C-N 3.28Å; P62-K64 PolarHBondContact O-N 2.86Å
65P95.4Very high95.8Very high36 Ų3653.2 Ų53.223%0.23426%0.264CS..  trans-66.4152.1177.225.8-32.8000112P58 L90 W94P58-P65 WeakPolarHBondContact CD-O 3.4Å; P58-P65 WeakPolarHBondContact CG-O 3.49Å; P65-L90 WeakPolarHBondContact CG-O 3.49Å; P65-W94 HydrophobicContact CB-CB 3.95Å; P65-W94 HydrophobicContact CB-CD2 3.56Å; P65-W94 HydrophobicContact CB-CE3 3.79Å; P65-W94 HydrophobicContact CB-CG 3.61Å; P65-W94 HydrophobicContact CG-CB 4.14Å; P65-W94 HydrophobicContact CG-CG 4.08Å
66P96.4Very high95.8Very high4 Ų453.2 Ų53.23%0.02626%0.264CS..  trans-68.6149.616732.7-33.7000110.1I55 H56 F57 V68 L90 W94 I100I55-P66 HydrophobicContact CG2-CB 3.88Å; H56-P66 CarbonylContact O-C 3.51Å; H56-P66 WeakPolarHBondContact O-CA 3.44Å; F57-P66 HydrophobicContact CD1-CB 4.25Å; P66-V68 HydrophobicContact CB-CG2 4.44Å; P66-V68 HydrophobicContact CG-CG2 4.19Å; P66-L90 HydrophobicContact CG-CD2 4.46Å; P66-W94 HydrophobicContact CG-CH2 4.39Å; P66-W94 HydrophobicContact CG-CZ3 4.4Å; P66-I100 HydrophobicContact CB-CD1 4.27Å; P66-I100 HydrophobicContact CG-CD1 3.74Å
67K96.6Very high95.9Very high169 Ų16949.1 Ų49.174%0.73525%0.245SC*.EExtended strand (participates in β ladder)trans-83.6114.9168.2-65.5-176.2-179.6-179.20108.6I55 H56I55-K67 CarbonylContact C-O 3.57Å; I55-K67 WeakPolarHBondContact CA-O 3.21Å; H56-K67 HydrophobicContact CB-CB 4.36Å; H56-K67 PolarHBondContact N-O 3.29Å; H56-K67 PolarHBondContact O-N 2.8Å
68V97.7Very high96Very high14 Ų1448.6 Ų48.69%0.08524%0.243CC..EExtended strand (participates in β ladder)trans-113.5132.1178.4-172.40000109.3L53 T54 I55 P66 I85 L90 V103 I107L53-V68 HydrophobicContact CB-CG1 4.46Å; L53-V68 HydrophobicContact CD2-CG1 3.88Å; T54-V68 WeakPolarHBondContact O-CA 3.21Å; I55-V68 HydrophobicContact CG1-CG1 4.18Å; I55-V68 HydrophobicContact CG1-CG2 4.18Å; I55-V68 HydrophobicContact CG2-CG2 4.3Å; P66-V68 HydrophobicContact CB-CG2 4.44Å; P66-V68 HydrophobicContact CG-CG2 4.19Å; V68-I85 HydrophobicContact CB-CD1 4.4Å; V68-I85 HydrophobicContact CG1-CD1 3.96Å; V68-L90 HydrophobicContact CB-CD1 4.09Å; V68-L90 HydrophobicContact CG2-CD1 4.36Å; V68-L90 HydrophobicContact CG2-CD2 3.99Å; V68-V103 HydrophobicContact CG2-CG1 4.2Å; V68-I107 HydrophobicContact CG1-CD1 3.94Å
69A97.9Very high96.1Very high25 Ų2547 Ų4721%0.20723%0.233CC..EExtended strand (participates in β ladder)trans-144.3145.5176.300000111.3L53 T54 G83L53-A69 CarbonylContact C-O 3.58Å; L53-A69 WeakPolarHBondContact CA-O 3.49Å; L53-A69 WeakPolarHBondContact CB-O 3.37Å; T54-A69 HydrophobicContact CG2-CB 4.17Å; T54-A69 PolarHBondContact N-O 3.28Å; T54-A69 PolarHBondContact O-N 3.18Å; A69-G83 CarbonylContact C-O 3.57Å; A69-G83 VanDerWaalsContact CA-O 3.24Å; A69-G83 WeakPolarHBondContact CA-O 3.13Å
70F98.3Very high96.3Very high9 Ų942.8 Ų42.84%0.03921%0.205CC..EExtended strand (participates in β ladder)trans-69.7134.4169.4-80-102.7000110.3F51 L53 I74 I79 G83 I85 I107 L111F51-F70 HydrophobicContact CB-CD1 4.08Å; F51-F70 HydrophobicContact CB-CE1 3.75Å; F51-F70 HydrophobicContact CD1-CD1 4.45Å; F51-F70 HydrophobicContact CD1-CE1 4.32Å; F51-F70 HydrophobicContact CG-CE1 4.19Å; L53-F70 HydrophobicContact CD1-CD1 4.5Å; L53-F70 HydrophobicContact CD1-CE1 4.26Å; L53-F70 HydrophobicContact CD2-CD1 4.44Å; L53-F70 HydrophobicContact CD2-CD2 3.88Å; L53-F70 HydrophobicContact CD2-CE1 4.28Å; L53-F70 HydrophobicContact CD2-CE2 3.67Å; L53-F70 HydrophobicContact CD2-CG 4.26Å; L53-F70 HydrophobicContact CD2-CZ 3.89Å; L53-F70 HydrophobicContact CG-CD1 4.14Å; L53-F70 HydrophobicContact CG-CD2 4.31Å; L53-F70 HydrophobicContact CG-CE1 4.23Å; L53-F70 HydrophobicContact CG-CE2 4.39Å; L53-F70 HydrophobicContact CG-CG 4.18Å; L53-F70 HydrophobicContact CG-CZ 4.36Å; F70-I74 HydrophobicContact CD1-CG2 4.17Å; F70-I74 HydrophobicContact CE1-CD1 4.25Å; F70-I74 HydrophobicContact CG-CG2 4.32Å; F70-I79 HydrophobicContact CB-CG2 4.39Å; F70-I79 HydrophobicContact CD2-CD1 3.86Å; F70-I79 HydrophobicContact CD2-CG1 4.34Å; F70-I79 HydrophobicContact CD2-CG2 3.88Å; F70-I79 HydrophobicContact CE1-CD1 4.45Å; F70-I79 HydrophobicContact CE2-CD1 3.38Å; F70-I79 HydrophobicContact CE2-CG1 4.16Å; F70-I79 HydrophobicContact CG-CG2 4.28Å; F70-I79 HydrophobicContact CZ-CD1 3.72Å; F70-G83 PolarHBondContact N-O 2.99Å; F70-G83 WeakPolarHBondContact O-CA 3.22Å; F70-I85 HydrophobicContact CD2-CD1 3.68Å; F70-I85 HydrophobicContact CD2-CG1 3.75Å; F70-I85 HydrophobicContact CE2-CD1 3.57Å; F70-I85 HydrophobicContact CE2-CG1 3.9Å; F70-I107 HydrophobicContact CE2-CG2 3.85Å; F70-I107 HydrophobicContact CZ-CG2 3.73Å; F70-L111 HydrophobicContact CZ-CD2 4.45Å
71T97.7Very high96.4Very high83 Ų8345.4 Ų45.451%0.50923%0.228SC..SBendtrans-98.4-31.6168.6580000110.7F52 T54F52-T71 VanDerWaalsContact C-OG1 3.23Å; F52-T71 WeakPolarHBondContact CB-OG1 3.31Å; F52-T71 PolarHBondContact O-N 3.44Å; F52-T71 PolarHBondContact O-OG1 2.88Å; T54-T71 HydrophobicContact CG2-CG2 4.09Å
72T97.9Very high96.5Very high15 Ų1551.4 Ų51.49%0.09226%0.26CS..SBendtrans-75.4132.4167.5-56.30000110.4F51 F52 Y146 A147F51-T72 HydrophobicContact CD1-CG2 3.82Å; F51-T72 HydrophobicContact CE1-CG2 4.38Å; F52-T72 PolarHBondContact N-OG1 2.83Å; F52-T72 PolarHBondContact O-N 2.85Å; T72-Y146 VanDerWaalsContact CG2-O 3.25Å; T72-Y146 WeakPolarHBondContact CG2-O 3Å; T72-A147 HydrophobicContact CG2-CB 3.87Å
73R97.7Very high96.6Very high153 Ų15351.2 Ų51.258%0.57726%0.26SS*.  trans-66.8138.1175.4-66.5-176.7-177.3-174.11.3110.5W142 Y146R73-W142 HydrophobicContact CB-CE3 4.3Å; R73-W142 HydrophobicContact CB-CZ3 4.02Å; R73-Y146 HydrophobicContact CB-CD1 4.33Å; R73-Y146 HydrophobicContact CB-CD2 4Å; R73-Y146 HydrophobicContact CB-CG 3.9Å
74I98.4Very high96.7Very high11 Ų1147.1 Ų47.16%0.05625%0.248CC..  trans-142.2143.8-179.5-170.5171.6000110.4Y46 F51 F70 H76 I79 L111Y46-I74 HydrophobicContact CD1-CD1 3.86Å; Y46-I74 HydrophobicContact CD1-CG1 4.02Å; Y46-I74 HydrophobicContact CE1-CD1 3.7Å; Y46-I74 HydrophobicContact CE1-CG1 3.6Å; Y46-I74 HydrophobicContact CG-CD1 4.48Å; F51-I74 HydrophobicContact CD1-CB 4.26Å; F51-I74 HydrophobicContact CD1-CD1 4Å; F51-I74 HydrophobicContact CD1-CG1 4.35Å; F51-I74 HydrophobicContact CE1-CB 4.03Å; F51-I74 HydrophobicContact CE1-CD1 3.72Å; F51-I74 HydrophobicContact CE1-CG1 3.81Å; F51-I74 HydrophobicContact CZ-CD1 4.14Å; F51-I74 HydrophobicContact CZ-CG1 4.44Å; F70-I74 HydrophobicContact CD1-CG2 4.17Å; F70-I74 HydrophobicContact CE1-CD1 4.25Å; F70-I74 HydrophobicContact CG-CG2 4.32Å; I74-H76 HydrophobicContact CG1-CB 4.36Å; I74-I79 HydrophobicContact CD1-CD1 4.27Å; I74-I79 HydrophobicContact CG2-CB 3.99Å; I74-I79 HydrophobicContact CG2-CD1 3.82Å; I74-I79 HydrophobicContact CG2-CG2 3.68Å; I74-L111 HydrophobicContact CD1-CD2 3.47Å; I74-L111 VanDerWaalsContact CD1-CD2 3.47Å
75Y98.3Very high96.9Very high23 Ų2342.1 Ų42.19%0.0923%0.227CC..  trans-94.2100.8174-169.8-97.4000109.3Y46 I124 I127 Y135 I138 S139 W142Y46-Y75 PolarHBondContact OH-O 2.78Å; Y75-I124 HydrophobicContact CD1-CG2 4.05Å; Y75-I124 HydrophobicContact CD2-CD1 3.74Å; Y75-I124 HydrophobicContact CD2-CG1 4.29Å; Y75-I124 HydrophobicContact CE1-CB 4.46Å; Y75-I124 HydrophobicContact CE1-CD1 4.45Å; Y75-I124 HydrophobicContact CE1-CG1 4.23Å; Y75-I124 HydrophobicContact CE1-CG2 3.64Å; Y75-I124 HydrophobicContact CE2-CD1 3.65Å; Y75-I124 HydrophobicContact CE2-CG1 3.68Å; Y75-I124 HydrophobicContact CG-CD1 4.18Å; Y75-I127 WeakPolarHBondContact OH-CD1 3.29Å; Y75-Y135 HydrophobicContact CD1-CD2 4.19Å; Y75-Y135 HydrophobicContact CD1-CE2 4.24Å; Y75-Y135 AromaticContact CE1-CD2 3.92Å; Y75-Y135 HydrophobicContact CE1-CD2 3.92Å; Y75-Y135 HydrophobicContact CE1-CE2 4.38Å; Y75-I138 HydrophobicContact CD1-CB 4.31Å; Y75-I138 HydrophobicContact CD1-CG2 3.85Å; Y75-I138 HydrophobicContact CD2-CG2 3.76Å; Y75-I138 HydrophobicContact CE1-CB 4.09Å; Y75-I138 HydrophobicContact CE1-CG2 3.79Å; Y75-I138 HydrophobicContact CE2-CG2 3.72Å; Y75-I138 HydrophobicContact CG-CG2 3.82Å; Y75-S139 WeakPolarHBondContact CD1-OG 3.34Å; Y75-S139 PolarHBondContact O-OG 3.25Å; Y75-W142 HydrophobicContact CD2-CD2 4.31Å; Y75-W142 AromaticContact CD2-CE2 3.96Å; Y75-W142 HydrophobicContact CD2-CZ2 4.2Å; Y75-W142 HydrophobicContact CG-CD2 4.48Å
76H98.4Very high96.7Very high0 Ų040.9 Ų40.90%022%0.219CC..BIsolated β-bridgetrans-152.4140.8-174-171.3-83.1000111.1Y46 I74 N78 I79 L110Y46-H76 AromaticContact CZ-CD2 3.91Å; Y46-H76 PolarHBondContact OH-CD2 3.2Å; Y46-H76 VanDerWaalsContact OH-CD2 3.23Å; I74-H76 HydrophobicContact CG1-CB 4.36Å; H76-N78 VanDerWaalsContact C-N 3.32Å; H76-N78 PolarHBondContact CE1-OD1 2.92Å; H76-N78 PolarHBondContact ND1-N 3.04Å; H76-N78 PolarHBondContact O-N 2.64Å; H76-I79 HydrophobicContact CB-CB 4.08Å; H76-I79 HydrophobicContact CB-CD1 3.92Å; H76-I79 HydrophobicContact CB-CG1 4.15Å; H76-I79 PolarHBondContact O-N 3.39Å; H76-L110 PolarHBondContact NE2-O 3.01Å; H76-L110 VanDerWaalsContact NE2-O 3.08Å
77P97.9Very high96.5Very high0 Ų041.7 Ų41.70%022%0.223CC..THydrogen-bonded Turntrans-67.2-29.1-176.426.3-35.1000114P114 L120 V121 I124 A125P77-P114 HydrophobicContact CG-CB 3.52Å; P77-P114 HydrophobicContact CG-CG 4.48Å; P77-L120 PolarHBondContact O-N 3.45Å; P77-V121 PolarHBondContact O-N 3.47Å; P77-I124 HydrophobicContact CB-CB 4.38Å; P77-I124 HydrophobicContact CB-CG2 4.1Å; P77-A125 HydrophobicContact CB-CB 3.78Å
78N98.1Very high96.2Very high1 Ų136.8 Ų36.81%0.00521%0.205CC..THydrogen-bonded Turntrans-97.14.5179.2-49.697.1000114.3H76 C86 L110 N115 D118H76-N78 VanDerWaalsContact C-N 3.32Å; H76-N78 PolarHBondContact CE1-OD1 2.92Å; H76-N78 PolarHBondContact ND1-N 3.04Å; H76-N78 PolarHBondContact O-N 2.64Å; N78-C86 HydrophobicContact CB-CB 4.27Å; N78-C86 PolarHBondContact O-N 3.13Å; N78-L110 HydrophobicContact CB-CD1 4.37Å; N78-L110 HydrophobicContact CB-CD2 4.04Å; N78-N115 PolarHBondContact ND2-O 2.93Å; N78-N115 PolarHBondContact OD1-N 3.39Å; N78-N115 PolarHBondContact OD1-O 3.44Å; N78-D118 PolarHBondContact ND2-O 2.99Å
79I98.1Very high96Very high1 Ų137.1 Ų37.11%0.00521%0.206CC..BIsolated β-bridgetrans-128.3121.7179.7-51.7163.3000108.5F70 I74 H76 S84 I85 L111F70-I79 HydrophobicContact CB-CG2 4.39Å; F70-I79 HydrophobicContact CD2-CD1 3.86Å; F70-I79 HydrophobicContact CD2-CG1 4.34Å; F70-I79 HydrophobicContact CD2-CG2 3.88Å; F70-I79 HydrophobicContact CE1-CD1 4.45Å; F70-I79 HydrophobicContact CE2-CD1 3.38Å; F70-I79 HydrophobicContact CE2-CG1 4.16Å; F70-I79 HydrophobicContact CG-CG2 4.28Å; F70-I79 HydrophobicContact CZ-CD1 3.72Å; I74-I79 HydrophobicContact CD1-CD1 4.27Å; I74-I79 HydrophobicContact CG2-CB 3.99Å; I74-I79 HydrophobicContact CG2-CD1 3.82Å; I74-I79 HydrophobicContact CG2-CG2 3.68Å; H76-I79 HydrophobicContact CB-CB 4.08Å; H76-I79 HydrophobicContact CB-CD1 3.92Å; H76-I79 HydrophobicContact CB-CG1 4.15Å; H76-I79 PolarHBondContact O-N 3.39Å; I79-S84 WeakPolarHBondContact CA-O 3.41Å; I79-I85 HydrophobicContact CG1-CG1 4.45Å; I79-L111 HydrophobicContact CD1-CD2 4.1Å
80N95.4Very high95.7Very high38 Ų3836.9 Ų36.920%0.20320%0.201CC..  trans-87.8175.8-178.67211.9000112.2N82 G83 S84 L120 V121N80-N82 PolarHBondContact O-N 2.81Å; N80-N82 VanDerWaalsContact O-N 3.14Å; N80-N82 WeakPolarHBondContact OD1-CA 3.25Å; N80-N82 WeakPolarHBondContact OD1-CB 3.31Å; N80-N82 PolarHBondContact OD1-N 3.1Å; N80-N82 VanDerWaalsContact OD1-N 3.08Å; N80-G83 PolarHBondContact O-N 3.02Å; N80-G83 PolarHBondContact OD1-N 2.85Å; N80-S84 PolarHBondContact N-O 2.84Å; N80-S84 WeakPolarHBondContact OD1-CB 3.11Å; N80-S84 PolarHBondContact OD1-N 2.88Å; N80-L120 HydrophobicContact CB-CD2 3.74Å; N80-L120 HydrophobicContact CB-CG 4.09Å; N80-V121 HydrophobicContact CB-CG2 4.02Å
81S92.4Very high95.3Very high105 Ų10543.3 Ų43.373%0.73423%0.225SC*.THydrogen-bonded Turntrans-63.2-18.6-179.856.10000114.6G83S81-G83 VanDerWaalsContact C-N 3.28Å
82N93.9Very high94.9Very high130 Ų13044.6 Ų44.670%0.69524%0.237SC*.THydrogen-bonded Turntrans-88.60.9174.9-61.3-15.6000112N80 S84N80-N82 PolarHBondContact O-N 2.81Å; N80-N82 VanDerWaalsContact O-N 3.14Å; N80-N82 WeakPolarHBondContact OD1-CA 3.25Å; N80-N82 WeakPolarHBondContact OD1-CB 3.31Å; N80-N82 PolarHBondContact OD1-N 3.1Å; N80-N82 VanDerWaalsContact OD1-N 3.08Å; N82-S84 VanDerWaalsContact C-N 3.3Å; N82-S84 PolarHBondContact O-N 3.46Å
83G95.4Very high94.7Very high5 Ų549.6 Ų49.65%0.05226%0.26CS..  trans80.43.318000000115A69 F70 N80 S81A69-G83 CarbonylContact C-O 3.57Å; A69-G83 VanDerWaalsContact CA-O 3.24Å; A69-G83 WeakPolarHBondContact CA-O 3.13Å; F70-G83 PolarHBondContact N-O 2.99Å; F70-G83 WeakPolarHBondContact O-CA 3.22Å; N80-G83 PolarHBondContact O-N 3.02Å; N80-G83 PolarHBondContact OD1-N 2.85Å; S81-G83 VanDerWaalsContact C-N 3.28Å
84S96.4Very high94.7Very high52 Ų5243.7 Ų43.736%0.36424%0.238SC..BIsolated β-bridgetrans-65.3138.1176.4-61.90000110.4I79 N80 N82 L120I79-S84 WeakPolarHBondContact CA-O 3.41Å; N80-S84 PolarHBondContact N-O 2.84Å; N80-S84 WeakPolarHBondContact OD1-CB 3.11Å; N80-S84 PolarHBondContact OD1-N 2.88Å; N82-S84 VanDerWaalsContact C-N 3.3Å; N82-S84 PolarHBondContact O-N 3.46Å; S84-L120 WeakPolarHBondContact O-CD2 3.38Å
85I96.4Very high94.5Very high10 Ų1045.6 Ų45.65%0.05125%0.252CS..BIsolated β-bridgetrans-105.5132.8-177.9-50.2171.3000109L53 V68 F70 I79 L87 L90 I107 L110L53-I85 HydrophobicContact CD2-CD1 4.15Å; V68-I85 HydrophobicContact CB-CD1 4.4Å; V68-I85 HydrophobicContact CG1-CD1 3.96Å; F70-I85 HydrophobicContact CD2-CD1 3.68Å; F70-I85 HydrophobicContact CD2-CG1 3.75Å; F70-I85 HydrophobicContact CE2-CD1 3.57Å; F70-I85 HydrophobicContact CE2-CG1 3.9Å; I79-I85 HydrophobicContact CG1-CG1 4.45Å; I85-L87 HydrophobicContact CG2-CB 3.94Å; I85-L90 HydrophobicContact CB-CD1 4.47Å; I85-I107 HydrophobicContact CD1-CD1 3.76Å; I85-I107 HydrophobicContact CD1-CG1 4.22Å; I85-L110 HydrophobicContact CG2-CD2 4.06Å
86C92.2Very high94.2Very high10 Ų1047.3 Ų47.37%0.06827%0.265CS..  trans-92.797.8165.3-172.10000108.7N78 D118 L120N78-C86 HydrophobicContact CB-CB 4.27Å; N78-C86 PolarHBondContact O-N 3.13Å; C86-D118 PolarHBondContact SG-OD2 3.47Å; C86-L120 HydrophobicContact CB-CB 4.02Å; C86-L120 HydrophobicContact CB-CD1 4.32Å; C86-L120 HydrophobicContact CB-CD2 4.46Å
87L91.9Very high93.9Very high21 Ų2150.8 Ų50.811%0.1129%0.294CS..  trans-143.4127.6177.2-173.465.9000108.3I85 I89 L90 I107 L110I85-L87 HydrophobicContact CG2-CB 3.94Å; L87-I89 HydrophobicContact CD2-CD1 3.89Å; L87-I89 HydrophobicContact CD2-CG1 3.55Å; L87-I89 HydrophobicContact CG-CG1 3.66Å; L87-I89 PolarHBondContact O-N 3.08Å; L87-L90 HydrophobicContact CB-CD1 4.27Å; L87-L90 HydrophobicContact CB-CG 4.46Å; L87-L90 HydrophobicContact CD2-CD1 4.37Å; L87-L90 HydrophobicContact CD2-CG 4.4Å; L87-L90 PolarHBondContact O-N 3.01Å; L87-L90 VanDerWaalsContact O-N 3.12Å; L87-I107 HydrophobicContact CD2-CG1 4Å; L87-L110 HydrophobicContact CD1-CD2 4.45Å
88D90.1Very high93.7Very high67 Ų6752.2 Ų52.236%0.35830%0.302SS..G310 helixtrans-61.7-38.4-173.756.7-7.4000113.5L90 R91 S92 Q93D88-L90 PolarHBondContact O-N 3.19Å; D88-R91 CarbonylContact O-C 3.35Å; D88-R91 WeakPolarHBondContact O-CA 3.35Å; D88-R91 PolarHBondContact O-N 2.93Å; D88-S92 PolarHBondContact O-N 3.37Å; D88-Q93 HydrophobicContact CB-CB 4.37Å; D88-Q93 HydrophobicContact CB-CG 4.15Å; D88-Q93 PolarHBondContact O-N 3.21Å; D88-Q93 VanDerWaalsContact OD2-CD 3.28Å; D88-Q93 PolarHBondContact OD2-NE2 2.85Å
89I92.3Very high93.5Very high20 Ų2054 Ų5410%0.10331%0.313CS..G310 helixtrans-65.8-18.217763.9155.6000112.8L87 R91 Q93 W94 L98 V103 S106L87-I89 HydrophobicContact CD2-CD1 3.89Å; L87-I89 HydrophobicContact CD2-CG1 3.55Å; L87-I89 HydrophobicContact CG-CG1 3.66Å; L87-I89 PolarHBondContact O-N 3.08Å; I89-R91 VanDerWaalsContact C-N 3.31Å; I89-Q93 HydrophobicContact CG2-CB 4.4Å; I89-W94 VanDerWaalsContact O-CA 3.32Å; I89-W94 WeakPolarHBondContact O-CA 3.37Å; I89-W94 WeakPolarHBondContact O-CB 3.45Å; I89-W94 VanDerWaalsContact O-CE3 3.32Å; I89-L98 HydrophobicContact CB-CD1 3.93Å; I89-L98 HydrophobicContact CG2-CD1 4.3Å; I89-V103 HydrophobicContact CD1-CB 4.46Å; I89-V103 HydrophobicContact CD1-CG2 4.11Å; I89-S106 WeakPolarHBondContact CD1-OG 3.38Å
90L92.3Very high93.3Very high21 Ų2154 Ų5411%0.1131%0.313CS..G310 helixtrans-89.92.5172-66176.8000112.6P65 P66 V68 I85 L87 D88 V103P65-L90 WeakPolarHBondContact CG-O 3.49Å; P66-L90 HydrophobicContact CG-CD2 4.46Å; V68-L90 HydrophobicContact CB-CD1 4.09Å; V68-L90 HydrophobicContact CG2-CD1 4.36Å; V68-L90 HydrophobicContact CG2-CD2 3.99Å; I85-L90 HydrophobicContact CB-CD1 4.47Å; L87-L90 HydrophobicContact CB-CD1 4.27Å; L87-L90 HydrophobicContact CB-CG 4.46Å; L87-L90 HydrophobicContact CD2-CD1 4.37Å; L87-L90 HydrophobicContact CD2-CG 4.4Å; L87-L90 PolarHBondContact O-N 3.01Å; L87-L90 VanDerWaalsContact O-N 3.12Å; D88-L90 PolarHBondContact O-N 3.19Å; L90-V103 HydrophobicContact CD2-CG1 3.79Å; L90-V103 HydrophobicContact CD2-CG2 4.33Å; L90-V103 HydrophobicContact CG-CG1 4.5Å
91R89.4Confident93.1Very high144 Ų14453.6 Ų53.654%0.54331%0.313SS..THydrogen-bonded Turntrans-133.6-107.3-175.5-60.8-176.5-178-162.12.9110.9D88 I89D88-R91 CarbonylContact O-C 3.35Å; D88-R91 WeakPolarHBondContact O-CA 3.35Å; D88-R91 PolarHBondContact O-N 2.93Å; I89-R91 VanDerWaalsContact C-N 3.31Å
92S90.8Very high93.1Very high110 Ų11053.8 Ų53.877%0.76930%0.301SS*.THydrogen-bonded Turntrans-75.2-26.2-171.849.10000113.5D88D88-S92 PolarHBondContact O-N 3.37Å
93Q93.9Very high93.1Very high120 Ų12047.6 Ų47.656%0.56127%0.267SS*.THydrogen-bonded Turntrans-98.512.1-179.5-63.5-16639.600113.2D88 I89 S95D88-Q93 HydrophobicContact CB-CB 4.37Å; D88-Q93 HydrophobicContact CB-CG 4.15Å; D88-Q93 PolarHBondContact O-N 3.21Å; D88-Q93 VanDerWaalsContact OD2-CD 3.28Å; D88-Q93 PolarHBondContact OD2-NE2 2.85Å; I89-Q93 HydrophobicContact CG2-CB 4.4Å; Q93-S95 PolarHBondContact O-N 2.84Å
94W95.7Very high93.1Very high29 Ų2947.3 Ų47.311%0.1127%0.265CS..  trans-62.4128.9174.1176.4-101.9000110.6Y61 P62 P65 P66 I89 L98 V103Y61-W94 HydrophobicContact CD2-CZ2 4.2Å; Y61-W94 AromaticContact CE2-CH2 3.7Å; Y61-W94 HydrophobicContact CE2-CH2 3.7Å; Y61-W94 AromaticContact CE2-CZ2 3.53Å; Y61-W94 HydrophobicContact CE2-CZ2 3.53Å; P62-W94 HydrophobicContact CB-CZ2 4.48Å; P62-W94 PolarHBondContact O-NE1 3.16Å; P65-W94 HydrophobicContact CB-CB 3.95Å; P65-W94 HydrophobicContact CB-CD2 3.56Å; P65-W94 HydrophobicContact CB-CE3 3.79Å; P65-W94 HydrophobicContact CB-CG 3.61Å; P65-W94 HydrophobicContact CG-CB 4.14Å; P65-W94 HydrophobicContact CG-CG 4.08Å; P66-W94 HydrophobicContact CG-CH2 4.39Å; P66-W94 HydrophobicContact CG-CZ3 4.4Å; I89-W94 VanDerWaalsContact O-CA 3.32Å; I89-W94 WeakPolarHBondContact O-CA 3.37Å; I89-W94 WeakPolarHBondContact O-CB 3.45Å; I89-W94 VanDerWaalsContact O-CE3 3.32Å; W94-L98 HydrophobicContact CE3-CB 4.18Å; W94-L98 HydrophobicContact CE3-CD1 3.88Å; W94-L98 HydrophobicContact CH2-CB 4.09Å; W94-L98 HydrophobicContact CZ3-CB 3.77Å; W94-L98 HydrophobicContact CZ3-CD1 4.23Å; W94-V103 HydrophobicContact CZ3-CG2 3.9Å
95S95.2Very high92.9Very high51 Ų5149 Ų4936%0.35727%0.27SS..  trans-122.9140.3171.9171.60000109.8Q93 A97 L98Q93-S95 PolarHBondContact O-N 2.84Å; S95-A97 PolarHBondContact O-N 2.86Å; S95-A97 PolarHBondContact OG-N 2.76Å; S95-L98 WeakPolarHBondContact O-CB 3.41Å; S95-L98 PolarHBondContact O-N 3.35Å
96P92.4Very high92.9Very high58 Ų5850.6 Ų50.638%0.37728%0.281SS..THydrogen-bonded Turntrans-57.3-13.3171.9-2635.2000114.8K6 P62 F63K6-P96 PolarHBondContact NZ-O 2.93Å; P62-P96 HydrophobicContact CB-CB 4.21Å; P62-P96 HydrophobicContact CG-CB 4.07Å; F63-P96 HydrophobicContact CD1-CG 4.25Å
97A92.4Very high93Very high73 Ų7350.1 Ų50.160%0.60328%0.278SS*.THydrogen-bonded Turntrans-81.6-12.5173.200000113.7S95S95-A97 PolarHBondContact O-N 2.86Å; S95-A97 PolarHBondContact OG-N 2.76Å
98L93.6Very high93.2Very high30 Ų3049.5 Ų49.516%0.15728%0.276CS..  trans-73.4147.2172.2-63.5175.5000110.5K6 I89 W94 S95 K102K6-L98 PolarHBondContact NZ-O 2.83Å; I89-L98 HydrophobicContact CB-CD1 3.93Å; I89-L98 HydrophobicContact CG2-CD1 4.3Å; W94-L98 HydrophobicContact CE3-CB 4.18Å; W94-L98 HydrophobicContact CE3-CD1 3.88Å; W94-L98 HydrophobicContact CH2-CB 4.09Å; W94-L98 HydrophobicContact CZ3-CB 3.77Å; W94-L98 HydrophobicContact CZ3-CD1 4.23Å; S95-L98 WeakPolarHBondContact O-CB 3.41Å; S95-L98 PolarHBondContact O-N 3.35Å; L98-K102 HydrophobicContact CD2-CB 4.45Å; L98-K102 HydrophobicContact CD2-CD 4.04Å
99T93.1Very high93.3Very high40 Ų4049.6 Ų49.625%0.24528%0.281CS..  trans-119.3161.3177.562.50000109.3E10 S101 K102 V103E10-T99 HydrophobicContact CG-CG2 4.28Å; E10-T99 WeakPolarHBondContact OE2-CA 3.49Å; T99-S101 PolarHBondContact O-N 3.32Å; T99-K102 PolarHBondContact O-N 2.86Å; T99-K102 VanDerWaalsContact O-N 3.13Å; T99-K102 PolarHBondContact OG1-N 2.94Å; T99-V103 WeakPolarHBondContact O-CG2 3.4Å; T99-V103 PolarHBondContact O-N 2.68Å
100I93.6Very high93.5Very high0 Ų049.3 Ų49.30%028%0.28CS..Hα-helixtrans-58.3-38174.4-64.9-53.9000111.6E10 L14 A24 W34 I55 F57 P66 K102 V103 L104E10-I100 WeakPolarHBondContact OE2-CG1 3.41Å; E10-I100 PolarHBondContact OE2-N 3.06Å; L14-I100 HydrophobicContact CD1-CG2 4.44Å; A24-I100 HydrophobicContact CB-CG2 4.33Å; W34-I100 HydrophobicContact CE3-CG1 4.5Å; W34-I100 HydrophobicContact CE3-CG2 4.38Å; W34-I100 HydrophobicContact CZ3-CB 4.36Å; W34-I100 HydrophobicContact CZ3-CG1 4.23Å; W34-I100 HydrophobicContact CZ3-CG2 4.32Å; I55-I100 HydrophobicContact CD1-CG2 3.82Å; I55-I100 HydrophobicContact CG2-CD1 4.09Å; F57-I100 HydrophobicContact CE1-CD1 3.65Å; F57-I100 HydrophobicContact CE1-CG1 3.74Å; F57-I100 HydrophobicContact CZ-CD1 3.79Å; F57-I100 HydrophobicContact CZ-CG1 3.64Å; P66-I100 HydrophobicContact CB-CD1 4.27Å; P66-I100 HydrophobicContact CG-CD1 3.74Å; I100-K102 VanDerWaalsContact C-N 3.35Å; I100-K102 PolarHBondContact O-N 2.9Å; I100-V103 WeakPolarHBondContact O-CB 3.43Å; I100-V103 PolarHBondContact O-N 3.12Å; I100-V103 VanDerWaalsContact O-N 3.16Å; I100-L104 HydrophobicContact CG2-CD1 3.96Å; I100-L104 HydrophobicContact CG2-CG 4.15Å; I100-L104 WeakPolarHBondContact O-CG 3.41Å; I100-L104 PolarHBondContact O-N 2.11Å
101S91.6Very high93.7Very high30 Ų3048.4 Ų48.421%0.2128%0.275CS..Hα-helixtrans-55.8-48.5174.11790000111.7T99 V103 L104 L105T99-S101 PolarHBondContact O-N 3.32Å; S101-V103 VanDerWaalsContact C-N 3.35Å; S101-V103 PolarHBondContact O-N 3.4Å; S101-L104 PolarHBondContact O-N 3.12Å; S101-L105 WeakPolarHBondContact O-CB 3.37Å; S101-L105 WeakPolarHBondContact O-CG 3.36Å; S101-L105 PolarHBondContact O-N 2.86Å
102K92.4Very high93.9Very high108 Ų10844.4 Ų44.447%0.4727%0.268SS..Hα-helixtrans-62.6-40.3176.2-70.6-178.9178.4-178.60112.4L98 T99 I100 L105 S106L98-K102 HydrophobicContact CD2-CB 4.45Å; L98-K102 HydrophobicContact CD2-CD 4.04Å; T99-K102 PolarHBondContact O-N 2.86Å; T99-K102 VanDerWaalsContact O-N 3.13Å; T99-K102 PolarHBondContact OG1-N 2.94Å; I100-K102 VanDerWaalsContact C-N 3.35Å; I100-K102 PolarHBondContact O-N 2.9Å; K102-L105 PolarHBondContact O-N 2.8Å; K102-S106 PolarHBondContact O-N 3.12Å; K102-S106 PolarHBondContact O-OG 2.85Å; K102-S106 VanDerWaalsContact O-OG 3.11Å
103V95Very high94.1Very high0 Ų044.7 Ų44.70%026%0.261CS..Hα-helixtrans-60.5-48176.2170.90000111V68 I89 L90 W94 T99 I100 S101 S106 I107V68-V103 HydrophobicContact CG2-CG1 4.2Å; I89-V103 HydrophobicContact CD1-CB 4.46Å; I89-V103 HydrophobicContact CD1-CG2 4.11Å; L90-V103 HydrophobicContact CD2-CG1 3.79Å; L90-V103 HydrophobicContact CD2-CG2 4.33Å; L90-V103 HydrophobicContact CG-CG1 4.5Å; W94-V103 HydrophobicContact CZ3-CG2 3.9Å; T99-V103 WeakPolarHBondContact O-CG2 3.4Å; T99-V103 PolarHBondContact O-N 2.68Å; I100-V103 WeakPolarHBondContact O-CB 3.43Å; I100-V103 PolarHBondContact O-N 3.12Å; I100-V103 VanDerWaalsContact O-N 3.16Å; S101-V103 VanDerWaalsContact C-N 3.35Å; S101-V103 PolarHBondContact O-N 3.4Å; V103-S106 PolarHBondContact O-N 2.79Å; V103-I107 HydrophobicContact CG1-CD1 4.02Å; V103-I107 WeakPolarHBondContact O-CG1 3.08Å; V103-I107 PolarHBondContact O-N 3.43Å
104L94.9Very high94.1Very high0 Ų039.5 Ų39.50%024%0.238CC..Hα-helixtrans-63.7-42.8178.7-66.5174.5000111.3C22 A24 A36 I38 I55 I100 S101 S106 I107 C108C22-L104 HydrophobicContact CB-CB 3.99Å; C22-L104 HydrophobicContact CB-CD1 4.49Å; A24-L104 HydrophobicContact CB-CD1 3.85Å; A36-L104 HydrophobicContact CB-CD1 4.16Å; A36-L104 HydrophobicContact CB-CD2 3.74Å; I38-L104 HydrophobicContact CD1-CD2 4.23Å; I38-L104 HydrophobicContact CG1-CD2 4.5Å; I55-L104 HydrophobicContact CD1-CD2 4.46Å; I100-L104 HydrophobicContact CG2-CD1 3.96Å; I100-L104 HydrophobicContact CG2-CG 4.15Å; I100-L104 WeakPolarHBondContact O-CG 3.41Å; I100-L104 PolarHBondContact O-N 2.11Å; S101-L104 PolarHBondContact O-N 3.12Å; L104-S106 VanDerWaalsContact C-N 3.33Å; L104-S106 PolarHBondContact O-N 2.79Å; L104-I107 PolarHBondContact O-N 3.08Å; L104-I107 VanDerWaalsContact O-N 3.13Å; L104-C108 WeakPolarHBondContact O-CB 3.41Å; L104-C108 PolarHBondContact O-N 3.36Å; L104-C108 PolarHBondContact O-SG 2.89Å
105L92.8Very high94.1Very high88 Ų8841.5 Ų41.546%0.46125%0.251SS..Hα-helixtrans-59.6-41.7174.5-73.5173.5000112.3P19 S101 K102 I107 C108 S109P19-L105 HydrophobicContact CB-CD2 4.03Å; S101-L105 WeakPolarHBondContact O-CB 3.37Å; S101-L105 WeakPolarHBondContact O-CG 3.36Å; S101-L105 PolarHBondContact O-N 2.86Å; K102-L105 PolarHBondContact O-N 2.8Å; L105-I107 VanDerWaalsContact C-N 3.33Å; L105-I107 PolarHBondContact O-N 2.82Å; L105-C108 PolarHBondContact O-N 3.48Å; L105-S109 WeakPolarHBondContact O-CB 3.43Å; L105-S109 PolarHBondContact O-N 2.83Å
106S94.8Very high94Very high43 Ų4340 Ų4030%0.30124%0.24SC..Hα-helixtrans-64.8-35.6174.8-64.30000112.6I89 K102 V103 L104 S109 L110I89-S106 WeakPolarHBondContact CD1-OG 3.38Å; K102-S106 PolarHBondContact O-N 3.12Å; K102-S106 PolarHBondContact O-OG 2.85Å; K102-S106 VanDerWaalsContact O-OG 3.11Å; V103-S106 PolarHBondContact O-N 2.79Å; L104-S106 VanDerWaalsContact C-N 3.33Å; L104-S106 PolarHBondContact O-N 2.79Å; S106-S109 PolarHBondContact O-N 2.84Å; S106-L110 WeakPolarHBondContact O-CB 3.25Å; S106-L110 PolarHBondContact O-N 3.29Å
107I95.9Very high94Very high0 Ų043.4 Ų43.40%026%0.255CS..Hα-helixtrans-68.9-44.1172.9-63.8163.8000110.4I38 L53 V68 F70 I85 L87 V103 L104 L105 S109 L110 L111I38-I107 HydrophobicContact CD1-CB 4.01Å; I38-I107 HydrophobicContact CD1-CG2 3.59Å; L53-I107 HydrophobicContact CD2-CD1 4.09Å; L53-I107 HydrophobicContact CD2-CG2 4.44Å; V68-I107 HydrophobicContact CG1-CD1 3.94Å; F70-I107 HydrophobicContact CE2-CG2 3.85Å; F70-I107 HydrophobicContact CZ-CG2 3.73Å; I85-I107 HydrophobicContact CD1-CD1 3.76Å; I85-I107 HydrophobicContact CD1-CG1 4.22Å; L87-I107 HydrophobicContact CD2-CG1 4Å; V103-I107 HydrophobicContact CG1-CD1 4.02Å; V103-I107 WeakPolarHBondContact O-CG1 3.08Å; V103-I107 PolarHBondContact O-N 3.43Å; L104-I107 PolarHBondContact O-N 3.08Å; L104-I107 VanDerWaalsContact O-N 3.13Å; L105-I107 VanDerWaalsContact C-N 3.33Å; L105-I107 PolarHBondContact O-N 2.82Å; I107-S109 VanDerWaalsContact C-N 3.26Å; I107-S109 PolarHBondContact O-N 3.04Å; I107-L110 WeakPolarHBondContact O-CB 3.46Å; I107-L110 PolarHBondContact O-N 3.13Å; I107-L110 VanDerWaalsContact O-N 3.08Å; I107-L111 WeakPolarHBondContact O-CG 3.39Å; I107-L111 PolarHBondContact O-N 2.84Å
108C94.2Very high94Very high8 Ų844.4 Ų44.45%0.05425%0.251CS..Hα-helixtrans-58.2-40.2176.1-62.20000109.5C22 I38 L104 L105 L111 C112C22-C108 WeakPolarHBondContact CB-SG 3.27Å; C22-C108 WeakPolarHBondContact SG-CB 3.39Å; C22-C108 CovalentContact SG-SG 2.11Å; C22-C108 PolarHBondContact SG-SG 3.04Å; I38-C108 WeakPolarHBondContact CG2-SG 3.29Å; L104-C108 WeakPolarHBondContact O-CB 3.41Å; L104-C108 PolarHBondContact O-N 3.36Å; L104-C108 PolarHBondContact O-SG 2.89Å; L105-C108 PolarHBondContact O-N 3.48Å; C108-L111 PolarHBondContact O-N 3.42Å; C108-C112 PolarHBondContact O-N 3.49Å
109S93.9Very high94Very high68 Ų6845 Ų4548%0.47626%0.256SS..Hα-helixtrans-66-39.8172-171.50000113.5L105 S106 I107 L111 C112 D113L105-S109 WeakPolarHBondContact O-CB 3.43Å; L105-S109 PolarHBondContact O-N 2.83Å; S106-S109 PolarHBondContact O-N 2.84Å; I107-S109 VanDerWaalsContact C-N 3.26Å; I107-S109 PolarHBondContact O-N 3.04Å; S109-L111 VanDerWaalsContact C-N 3.25Å; S109-L111 PolarHBondContact O-N 2.94Å; S109-C112 WeakPolarHBondContact O-CB 3.37Å; S109-C112 PolarHBondContact O-N 3.38Å; S109-C112 VanDerWaalsContact O-N 3.13Å; S109-D113 PolarHBondContact O-N 3.08Å
110L95.5Very high94.1Very high15 Ų1545.6 Ų45.68%0.07926%0.257CS..Hα-helixtrans-63.2-32.9177.8-176.166.9000111.9H76 N78 I85 L87 S106 I107 C112 D113 P114 N115H76-L110 PolarHBondContact NE2-O 3.01Å; H76-L110 VanDerWaalsContact NE2-O 3.08Å; N78-L110 HydrophobicContact CB-CD1 4.37Å; N78-L110 HydrophobicContact CB-CD2 4.04Å; I85-L110 HydrophobicContact CG2-CD2 4.06Å; L87-L110 HydrophobicContact CD1-CD2 4.45Å; S106-L110 WeakPolarHBondContact O-CB 3.25Å; S106-L110 PolarHBondContact O-N 3.29Å; I107-L110 WeakPolarHBondContact O-CB 3.46Å; I107-L110 PolarHBondContact O-N 3.13Å; I107-L110 VanDerWaalsContact O-N 3.08Å; L110-C112 VanDerWaalsContact C-N 3.33Å; L110-D113 CarbonylContact O-C 3.2Å; L110-D113 VanDerWaalsContact O-C 3.25Å; L110-P114 WeakPolarHBondContact O-CA 3.4Å; L110-N115 HydrophobicContact CD1-CB 4.5Å
111L96Very high94.3Very high2 Ų247.2 Ų47.21%0.0127%0.267CS..Hα-helixtrans-68.3-31.3174.4-65.3-177.4000112.8I38 P41 Y46 F70 I74 I79 I107 C108 S109I38-L111 HydrophobicContact CG2-CD1 3.96Å; P41-L111 HydrophobicContact CG-CB 4.16Å; Y46-L111 HydrophobicContact CD2-CB 3.97Å; Y46-L111 HydrophobicContact CD2-CD2 4.3Å; Y46-L111 WeakPolarHBondContact CD2-O 3.45Å; Y46-L111 HydrophobicContact CE2-CB 4.25Å; Y46-L111 HydrophobicContact CE2-CD2 4.17Å; Y46-L111 VanDerWaalsContact CE2-O 3.29Å; Y46-L111 WeakPolarHBondContact CE2-O 3.44Å; F70-L111 HydrophobicContact CZ-CD2 4.45Å; I74-L111 HydrophobicContact CD1-CD2 3.47Å; I74-L111 VanDerWaalsContact CD1-CD2 3.47Å; I79-L111 HydrophobicContact CD1-CD2 4.1Å; I107-L111 WeakPolarHBondContact O-CG 3.39Å; I107-L111 PolarHBondContact O-N 2.84Å; C108-L111 PolarHBondContact O-N 3.42Å; S109-L111 VanDerWaalsContact C-N 3.25Å; S109-L111 PolarHBondContact O-N 2.94Å
112C93.9Very high94.6Very high59 Ų5950.1 Ų50.140%0.39929%0.286SS..Hα-helixtrans-75.1-46.7173.5-63.20000111.1P41 C108 S109 L110 P114P41-C112 WeakPolarHBondContact CB-SG 3.49Å; C108-C112 PolarHBondContact O-N 3.49Å; S109-C112 WeakPolarHBondContact O-CB 3.37Å; S109-C112 PolarHBondContact O-N 3.38Å; S109-C112 VanDerWaalsContact O-N 3.13Å; L110-C112 VanDerWaalsContact C-N 3.33Å; C112-P114 WeakPolarHBondContact O-CD 3.4Å
113D94.4Very high94.8Very high116 Ų11649.7 Ų49.762%0.6229%0.285SS*.SBendtrans-124.483-174.6-64.9-51.1000111S109 L110S109-D113 PolarHBondContact O-N 3.08Å; L110-D113 CarbonylContact O-C 3.2Å; L110-D113 VanDerWaalsContact O-C 3.25Å
114P95.6Very high95Very high12 Ų1250.5 Ų50.58%0.07829%0.289CS..  trans-59.3148.6175.6-22.430.2000112.3P77 L110 C112 P116 Y128 Y135P77-P114 HydrophobicContact CG-CB 3.52Å; P77-P114 HydrophobicContact CG-CG 4.48Å; L110-P114 WeakPolarHBondContact O-CA 3.4Å; C112-P114 WeakPolarHBondContact O-CD 3.4Å; P114-P116 WeakPolarHBondContact O-CD 3.27Å; P114-Y128 HydrophobicContact CB-CE1 4.44Å; P114-Y128 HydrophobicContact CB-CE2 4.17Å; P114-Y128 HydrophobicContact CG-CD2 4.37Å; P114-Y128 HydrophobicContact CG-CE2 3.74Å; P114-Y135 WeakPolarHBondContact CG-OH 3.42Å
115N94.4Very high95.1Very high70 Ų7050.6 Ų50.637%0.37429%0.29SS..  trans-101.593.8176.1-179.3-2.4000111N78 L110 D117 D118N78-N115 PolarHBondContact ND2-O 2.93Å; N78-N115 PolarHBondContact OD1-N 3.39Å; N78-N115 PolarHBondContact OD1-O 3.44Å; L110-N115 HydrophobicContact CD1-CB 4.5Å; N115-D117 VanDerWaalsContact C-N 3.26Å; N115-D117 PolarHBondContact O-N 3.45Å; N115-D117 PolarHBondContact OD1-N 3.34Å; N115-D117 VanDerWaalsContact OD1-N 3.07Å; N115-D118 PolarHBondContact OD1-N 3.07Å
116P93.9Very high95.3Very high21 Ų2152.1 Ų52.114%0.13629%0.29CS..THydrogen-bonded Turntrans-79.4-2.4-178.636.2-41.2000114.3P114 A125 Y128 K129P114-P116 WeakPolarHBondContact O-CD 3.27Å; P116-A125 HydrophobicContact CB-CB 4.21Å; P116-Y128 HydrophobicContact CB-CD1 3.81Å; P116-Y128 HydrophobicContact CB-CE1 4.31Å; P116-Y128 HydrophobicContact CG-CD1 3.86Å; P116-Y128 HydrophobicContact CG-CE1 3.9Å; P116-K129 HydrophobicContact CB-CD 3.87Å; P116-K129 HydrophobicContact CB-CG 3.81Å; P116-K129 HydrophobicContact CG-CD 4.29Å; P116-K129 HydrophobicContact CG-CG 4.06Å; P116-K129 PolarHBondContact O-NZ 3.21Å
117D93.1Very high95.5Very high129 Ų12950.5 Ų50.569%0.6928%0.278SS*.THydrogen-bonded Turntrans-89.3-23.9178.3-63.6-38.7000112.6N115 P119 K129N115-D117 VanDerWaalsContact C-N 3.26Å; N115-D117 PolarHBondContact O-N 3.45Å; N115-D117 PolarHBondContact OD1-N 3.34Å; N115-D117 VanDerWaalsContact OD1-N 3.07Å; D117-P119 WeakPolarHBondContact O-CD 3.32Å; D117-K129 WeakPolarHBondContact OD1-CE 3.44Å; D117-K129 IonicContact OD1-NZ 2.78Å; D117-K129 PolarHBondContact OD1-NZ 2.88Å
118D91.8Very high95.6Very high94 Ų9451.6 Ų51.650%0.50328%0.282SS..SBendtrans-121.465.7169.2-170.123000111.5N78 C86 N115N78-D118 PolarHBondContact ND2-O 2.99Å; C86-D118 PolarHBondContact SG-OD2 3.47Å; N115-D118 PolarHBondContact OD1-N 3.07Å
119P94Very high95.7Very high42 Ų4256.6 Ų56.627%0.27330%0.303SS..  trans-82141.4-173.134.9-36.4000112.3D117 A125D117-P119 WeakPolarHBondContact O-CD 3.32Å; P119-A125 HydrophobicContact CB-CB 3.38Å; P119-A125 HydrophobicContact CG-CB 3.94Å
120L94.9Very high95.9Very high52 Ų5258.1 Ų58.127%0.27231%0.309SS..SBendtrans-83.9-25.2167.2-159.463.8000111.7P77 N80 S84 C86P77-L120 PolarHBondContact O-N 3.45Å; N80-L120 HydrophobicContact CB-CD2 3.74Å; N80-L120 HydrophobicContact CB-CG 4.09Å; S84-L120 WeakPolarHBondContact O-CD2 3.38Å; C86-L120 HydrophobicContact CB-CB 4.02Å; C86-L120 HydrophobicContact CB-CD1 4.32Å; C86-L120 HydrophobicContact CB-CD2 4.46Å
121V97.2Very high96Very high35 Ų3560.6 Ų60.621%0.21232%0.323CS..SBendtrans-125.391.6177-1680000109P77 N80 E123 I124 A125P77-V121 PolarHBondContact O-N 3.47Å; N80-V121 HydrophobicContact CB-CG2 4.02Å; V121-E123 PolarHBondContact O-N 2.8Å; V121-E123 VanDerWaalsContact O-N 3.17Å; V121-I124 HydrophobicContact CB-CB 4.28Å; V121-I124 HydrophobicContact CB-CD1 4.01Å; V121-I124 HydrophobicContact CB-CG1 4.12Å; V121-I124 HydrophobicContact CG1-CB 4.23Å; V121-I124 HydrophobicContact CG1-CD1 3.74Å; V121-I124 HydrophobicContact CG1-CG1 3.64Å; V121-I124 HydrophobicContact CG2-CD1 4.38Å; V121-I124 PolarHBondContact O-N 2.92Å; V121-I124 VanDerWaalsContact O-N 3.14Å; V121-A125 PolarHBondContact O-N 3.41Å; V121-A125 VanDerWaalsContact O-N 3.15Å
122P97.3Very high96.1Very high91 Ų9166 Ų6659%0.59134%0.343SS*.Hα-helixtrans-56.4-34.8-173.8-2935.9000114.2A125 R126P122-A125 PolarHBondContact O-N 3.16Å; P122-R126 WeakPolarHBondContact O-CB 3.48Å; P122-R126 PolarHBondContact O-N 3.28Å
123E97.4Very high96.3Very high98 Ų9869.3 Ų69.346%0.45836%0.357SS..Hα-helixtrans-67.5-41.2-180179.357.6-170.400112.5V121 A125 R126 I127V121-E123 PolarHBondContact O-N 2.8Å; V121-E123 VanDerWaalsContact O-N 3.17Å; E123-A125 VanDerWaalsContact C-N 3.31Å; E123-A125 PolarHBondContact O-N 3.39Å; E123-R126 PolarHBondContact O-N 2.76Å; E123-R126 IonicContact OE1-CZ 3.55Å; E123-R126 IonicContact OE1-NE 2.68Å; E123-R126 IonicContact OE1-NH2 2.68Å; E123-R126 PolarHBondContact OE1-NH2 2.87Å; E123-R126 IonicContact OE2-CZ 3.67Å; E123-R126 IonicContact OE2-NE 3.49Å; E123-R126 PolarHBondContact OE2-NE 3.43Å; E123-R126 IonicContact OE2-NH2 3.87Å; E123-R126 PolarHBondContact OE2-NH2 3.27Å; E123-I127 HydrophobicContact CG-CD1 4.31Å; E123-I127 WeakPolarHBondContact O-CG1 3.48Å; E123-I127 PolarHBondContact O-N 3.29Å
124I98.1Very high96.5Very high17 Ų1767.7 Ų67.79%0.08734%0.344CS..Hα-helixtrans-66.2-39.7175.8-59.1180000109.7Y75 P77 V121 I127 Y128 Y135Y75-I124 HydrophobicContact CD1-CG2 4.05Å; Y75-I124 HydrophobicContact CD2-CD1 3.74Å; Y75-I124 HydrophobicContact CD2-CG1 4.29Å; Y75-I124 HydrophobicContact CE1-CB 4.46Å; Y75-I124 HydrophobicContact CE1-CD1 4.45Å; Y75-I124 HydrophobicContact CE1-CG1 4.23Å; Y75-I124 HydrophobicContact CE1-CG2 3.64Å; Y75-I124 HydrophobicContact CE2-CD1 3.65Å; Y75-I124 HydrophobicContact CE2-CG1 3.68Å; Y75-I124 HydrophobicContact CG-CD1 4.18Å; P77-I124 HydrophobicContact CB-CB 4.38Å; P77-I124 HydrophobicContact CB-CG2 4.1Å; V121-I124 HydrophobicContact CB-CB 4.28Å; V121-I124 HydrophobicContact CB-CD1 4.01Å; V121-I124 HydrophobicContact CB-CG1 4.12Å; V121-I124 HydrophobicContact CG1-CB 4.23Å; V121-I124 HydrophobicContact CG1-CD1 3.74Å; V121-I124 HydrophobicContact CG1-CG1 3.64Å; V121-I124 HydrophobicContact CG2-CD1 4.38Å; V121-I124 PolarHBondContact O-N 2.92Å; V121-I124 VanDerWaalsContact O-N 3.14Å; I124-I127 PolarHBondContact O-N 3.34Å; I124-Y128 WeakPolarHBondContact O-CB 3.48Å; I124-Y128 PolarHBondContact O-N 3.25Å; I124-Y135 HydrophobicContact CG2-CD2 4.16Å; I124-Y135 HydrophobicContact CG2-CE2 4.09Å
125A97.7Very high96.6Very high3 Ų367.3 Ų67.33%0.02534%0.341CS..Hα-helixtrans-64.9-39.2177.600000112.6P77 P116 P119 V121 P122 E123 Y128 K129P77-A125 HydrophobicContact CB-CB 3.78Å; P116-A125 HydrophobicContact CB-CB 4.21Å; P119-A125 HydrophobicContact CB-CB 3.38Å; P119-A125 HydrophobicContact CG-CB 3.94Å; V121-A125 PolarHBondContact O-N 3.41Å; V121-A125 VanDerWaalsContact O-N 3.15Å; P122-A125 PolarHBondContact O-N 3.16Å; E123-A125 VanDerWaalsContact C-N 3.31Å; E123-A125 PolarHBondContact O-N 3.39Å; A125-Y128 PolarHBondContact O-N 3.15Å; A125-K129 WeakPolarHBondContact O-CB 3.41Å; A125-K129 WeakPolarHBondContact O-CG 3.49Å; A125-K129 PolarHBondContact O-N 3.44Å
126R98Very high96.8Very high119 Ų11965.6 Ų65.645%0.44933%0.332SS..Hα-helixtrans-60-50.5172.8-171.3-170.667.776.7-1.1110.4P122 E123 Y128 K129 T130P122-R126 WeakPolarHBondContact O-CB 3.48Å; P122-R126 PolarHBondContact O-N 3.28Å; E123-R126 PolarHBondContact O-N 2.76Å; E123-R126 IonicContact OE1-CZ 3.55Å; E123-R126 IonicContact OE1-NE 2.68Å; E123-R126 IonicContact OE1-NH2 2.68Å; E123-R126 PolarHBondContact OE1-NH2 2.87Å; E123-R126 IonicContact OE2-CZ 3.67Å; E123-R126 IonicContact OE2-NE 3.49Å; E123-R126 PolarHBondContact OE2-NE 3.43Å; E123-R126 IonicContact OE2-NH2 3.87Å; E123-R126 PolarHBondContact OE2-NH2 3.27Å; R126-Y128 VanDerWaalsContact C-N 3.34Å; R126-Y128 PolarHBondContact O-N 3.12Å; R126-K129 PolarHBondContact O-N 2.8Å; R126-T130 HydrophobicContact CG-CG2 4.4Å; R126-T130 WeakPolarHBondContact O-CG2 3.32Å; R126-T130 PolarHBondContact O-N 2.92Å; R126-T130 PolarHBondContact O-OG1 2.98Å
127I98.2Very high97Very high10 Ų1070.4 Ų70.45%0.05135%0.348CS..Hα-helixtrans-60-44.9177.3-64.1165.1000110.6Y75 E123 I124 K129 T130 D131 K134Y75-I127 WeakPolarHBondContact OH-CD1 3.29Å; E123-I127 HydrophobicContact CG-CD1 4.31Å; E123-I127 WeakPolarHBondContact O-CG1 3.48Å; E123-I127 PolarHBondContact O-N 3.29Å; I124-I127 PolarHBondContact O-N 3.34Å; I127-K129 VanDerWaalsContact C-N 3.26Å; I127-K129 PolarHBondContact O-N 3.48Å; I127-T130 PolarHBondContact O-N 3.4Å; I127-D131 CarbonylContact O-C 3.25Å; I127-D131 WeakPolarHBondContact O-CA 3.32Å; I127-D131 PolarHBondContact O-N 3.11Å; I127-K134 HydrophobicContact CG2-CB 4.29Å; I127-K134 HydrophobicContact CG2-CD 4.24Å; I127-K134 HydrophobicContact CG2-CG 4.15Å
128Y97.9Very high97.3Very high22 Ų2265.5 Ų65.59%0.08632%0.321CS..Hα-helixtrans-57.4-37.6177.1179.3-97.3000113.3P114 P116 I124 A125 R126 R132 Y135P114-Y128 HydrophobicContact CB-CE1 4.44Å; P114-Y128 HydrophobicContact CB-CE2 4.17Å; P114-Y128 HydrophobicContact CG-CD2 4.37Å; P114-Y128 HydrophobicContact CG-CE2 3.74Å; P116-Y128 HydrophobicContact CB-CD1 3.81Å; P116-Y128 HydrophobicContact CB-CE1 4.31Å; P116-Y128 HydrophobicContact CG-CD1 3.86Å; P116-Y128 HydrophobicContact CG-CE1 3.9Å; I124-Y128 WeakPolarHBondContact O-CB 3.48Å; I124-Y128 PolarHBondContact O-N 3.25Å; A125-Y128 PolarHBondContact O-N 3.15Å; R126-Y128 VanDerWaalsContact C-N 3.34Å; R126-Y128 PolarHBondContact O-N 3.12Å; Y128-R132 VanDerWaalsContact CE1-NH2 3.27Å; Y128-R132 PolarHBondContact O-NE 3.26Å; Y128-R132 PolarHBondContact OH-NH1 2.94Å; Y128-R132 PolarHBondContact OH-NH2 3.21Å; Y128-R132 VanDerWaalsContact OH-NH2 3.16Å; Y128-Y135 AromaticContact CD2-CD1 3.6Å; Y128-Y135 HydrophobicContact CD2-CD1 3.6Å; Y128-Y135 AromaticContact CD2-CD2 3.99Å; Y128-Y135 HydrophobicContact CD2-CD2 3.99Å; Y128-Y135 AromaticContact CD2-CE1 3.54Å; Y128-Y135 HydrophobicContact CD2-CE1 3.54Å; Y128-Y135 AromaticContact CD2-CE2 3.97Å; Y128-Y135 HydrophobicContact CD2-CE2 3.97Å; Y128-Y135 AromaticContact CD2-CG 3.82Å; Y128-Y135 HydrophobicContact CD2-CG 3.82Å; Y128-Y135 AromaticContact CD2-CZ 3.71Å; Y128-Y135 HydrophobicContact CE2-CD1 4.15Å; Y128-Y135 AromaticContact CE2-CE1 3.79Å; Y128-Y135 HydrophobicContact CE2-CE1 3.79Å
129K97.2Very high97.6Very high114 Ų11461 Ų6150%0.49630%0.297SS..Hα-helixtrans-77.7-38.6178.1-79.7173.4158.1162.60113.2P116 D117 A125 R126 I127P116-K129 HydrophobicContact CB-CD 3.87Å; P116-K129 HydrophobicContact CB-CG 3.81Å; P116-K129 HydrophobicContact CG-CD 4.29Å; P116-K129 HydrophobicContact CG-CG 4.06Å; P116-K129 PolarHBondContact O-NZ 3.21Å; D117-K129 WeakPolarHBondContact OD1-CE 3.44Å; D117-K129 IonicContact OD1-NZ 2.78Å; D117-K129 PolarHBondContact OD1-NZ 2.88Å; A125-K129 WeakPolarHBondContact O-CB 3.41Å; A125-K129 WeakPolarHBondContact O-CG 3.49Å; A125-K129 PolarHBondContact O-N 3.44Å; R126-K129 PolarHBondContact O-N 2.8Å; I127-K129 VanDerWaalsContact C-N 3.26Å; I127-K129 PolarHBondContact O-N 3.48Å
130T97.9Very high97.8Very high99 Ų9965.2 Ų65.261%0.60731%0.307SS*.Hα-helixtrans-98.1-26.8-171.662.30000114.4R126 I127R126-T130 HydrophobicContact CG-CG2 4.4Å; R126-T130 WeakPolarHBondContact O-CG2 3.32Å; R126-T130 PolarHBondContact O-N 2.92Å; R126-T130 PolarHBondContact O-OG1 2.98Å; I127-T130 PolarHBondContact O-N 3.4Å
131D97.7Very high98Very high67 Ų6767 Ų6736%0.35831%0.314SS..  trans-150.581.1-172.1-173.5-13.9000110.2I127 D133 K134 Y135I127-D131 CarbonylContact O-C 3.25Å; I127-D131 WeakPolarHBondContact O-CA 3.32Å; I127-D131 PolarHBondContact O-N 3.11Å; D131-D133 VanDerWaalsContact C-N 3.28Å; D131-D133 PolarHBondContact O-N 3.05Å; D131-K134 HydrophobicContact CB-CB 4.1Å; D131-K134 PolarHBondContact O-N 3.15Å; D131-K134 WeakPolarHBondContact OD1-CB 3.44Å; D131-K134 PolarHBondContact OD1-N 2.93Å; D131-K134 WeakPolarHBondContact OD2-CB 3.36Å; D131-K134 WeakPolarHBondContact OD2-CD 3.32Å; D131-Y135 PolarHBondContact O-N 3.41Å
132R97.3Very high98Very high116 Ų11669 Ų6944%0.43832%0.318SS..Hα-helixtrans-63.9-34.1-176.6-176.159.666.294.68.1112.4Y128 Y135 N136Y128-R132 VanDerWaalsContact CE1-NH2 3.27Å; Y128-R132 PolarHBondContact O-NE 3.26Å; Y128-R132 PolarHBondContact OH-NH1 2.94Å; Y128-R132 PolarHBondContact OH-NH2 3.21Å; Y128-R132 VanDerWaalsContact OH-NH2 3.16Å; R132-Y135 PolarHBondContact O-N 3.03Å; R132-N136 WeakPolarHBondContact O-CB 3.42Å; R132-N136 VanDerWaalsContact O-CG 3.24Å; R132-N136 PolarHBondContact O-N 3.47Å; R132-N136 PolarHBondContact O-ND2 3.15Å
133D98.1Very high98.1Very high128 Ų12864.8 Ų64.868%0.68429%0.291SS*.Hα-helixtrans-68.3-43.2-180-69.9-35.3000111.5D131 N136 R137D131-D133 VanDerWaalsContact C-N 3.28Å; D131-D133 PolarHBondContact O-N 3.05Å; D133-N136 PolarHBondContact O-N 3.07Å; D133-R137 WeakPolarHBondContact O-CB 3.4Å; D133-R137 PolarHBondContact O-N 3.48Å
134K98.3Very high98.1Very high83 Ų8366.4 Ų66.436%0.36130%0.298SS..Hα-helixtrans-63.1-43.1173-178176.7-178.5179.30111.9I127 D131 R137 I138I127-K134 HydrophobicContact CG2-CB 4.29Å; I127-K134 HydrophobicContact CG2-CD 4.24Å; I127-K134 HydrophobicContact CG2-CG 4.15Å; D131-K134 HydrophobicContact CB-CB 4.1Å; D131-K134 PolarHBondContact O-N 3.15Å; D131-K134 WeakPolarHBondContact OD1-CB 3.44Å; D131-K134 PolarHBondContact OD1-N 2.93Å; D131-K134 WeakPolarHBondContact OD2-CB 3.36Å; D131-K134 WeakPolarHBondContact OD2-CD 3.32Å; K134-R137 PolarHBondContact O-N 3.44Å; K134-I138 HydrophobicContact CG-CD1 3.74Å; K134-I138 HydrophobicContact CG-CG1 4.43Å; K134-I138 VanDerWaalsContact O-CG1 3.29Å; K134-I138 WeakPolarHBondContact O-CG1 3.45Å; K134-I138 PolarHBondContact O-N 2.88Å
135Y98.4Very high98.1Very high4 Ų472.7 Ų72.72%0.01633%0.325CS..Hα-helixtrans-56.5-52.4173.7166.5-95.8000110.8P45 Y46 Y75 P114 I124 Y128 D131 R132 R137 I138 S139P45-Y135 HydrophobicContact CG-CE1 4.13Å; Y46-Y135 PolarHBondContact OH-OH 2.9Å; Y75-Y135 HydrophobicContact CD1-CD2 4.19Å; Y75-Y135 HydrophobicContact CD1-CE2 4.24Å; Y75-Y135 AromaticContact CE1-CD2 3.92Å; Y75-Y135 HydrophobicContact CE1-CD2 3.92Å; Y75-Y135 HydrophobicContact CE1-CE2 4.38Å; P114-Y135 WeakPolarHBondContact CG-OH 3.42Å; I124-Y135 HydrophobicContact CG2-CD2 4.16Å; I124-Y135 HydrophobicContact CG2-CE2 4.09Å; Y128-Y135 AromaticContact CD2-CD1 3.6Å; Y128-Y135 HydrophobicContact CD2-CD1 3.6Å; Y128-Y135 AromaticContact CD2-CD2 3.99Å; Y128-Y135 HydrophobicContact CD2-CD2 3.99Å; Y128-Y135 AromaticContact CD2-CE1 3.54Å; Y128-Y135 HydrophobicContact CD2-CE1 3.54Å; Y128-Y135 AromaticContact CD2-CE2 3.97Å; Y128-Y135 HydrophobicContact CD2-CE2 3.97Å; Y128-Y135 AromaticContact CD2-CG 3.82Å; Y128-Y135 HydrophobicContact CD2-CG 3.82Å; Y128-Y135 AromaticContact CD2-CZ 3.71Å; Y128-Y135 HydrophobicContact CE2-CD1 4.15Å; Y128-Y135 AromaticContact CE2-CE1 3.79Å; Y128-Y135 HydrophobicContact CE2-CE1 3.79Å; D131-Y135 PolarHBondContact O-N 3.41Å; R132-Y135 PolarHBondContact O-N 3.03Å; Y135-R137 VanDerWaalsContact C-N 3.32Å; Y135-R137 PolarHBondContact O-N 3.03Å; Y135-I138 PolarHBondContact O-N 3.32Å; Y135-S139 WeakPolarHBondContact CE2-OG 3.42Å; Y135-S139 VanDerWaalsContact O-CB 3.31Å; Y135-S139 WeakPolarHBondContact O-CB 3.06Å; Y135-S139 PolarHBondContact O-N 2.85Å; Y135-S139 PolarHBondContact O-OG 3.33Å; Y135-S139 VanDerWaalsContact O-OG 3.07Å
136N98.3Very high98.1Very high33 Ų3376.1 Ų76.118%0.17634%0.338CS..Hα-helixtrans-60.2-42-178.5-75.6-18.8000111.9R132 D133 R140R132-N136 WeakPolarHBondContact O-CB 3.42Å; R132-N136 VanDerWaalsContact O-CG 3.24Å; R132-N136 PolarHBondContact O-N 3.47Å; R132-N136 PolarHBondContact O-ND2 3.15Å; D133-N136 PolarHBondContact O-N 3.07Å; N136-R140 WeakPolarHBondContact O-CB 3.47Å; N136-R140 VanDerWaalsContact O-CG 3.27Å; N136-R140 WeakPolarHBondContact O-CG 3.47Å; N136-R140 PolarHBondContact O-N 3.46Å
137R98.6Very high98Very high123 Ų12370.7 Ų70.746%0.46432%0.319SS..Hα-helixtrans-62.8-50.8177.5-176.217758.274.4-1.8111.9D133 K134 Y135 S139 R140 E141D133-R137 WeakPolarHBondContact O-CB 3.4Å; D133-R137 PolarHBondContact O-N 3.48Å; K134-R137 PolarHBondContact O-N 3.44Å; Y135-R137 VanDerWaalsContact C-N 3.32Å; Y135-R137 PolarHBondContact O-N 3.03Å; R137-S139 PolarHBondContact O-N 3.48Å; R137-R140 PolarHBondContact O-N 3.44Å; R137-E141 WeakPolarHBondContact CG-OE1 3.32Å; R137-E141 IonicContact CZ-OE1 3.44Å; R137-E141 IonicContact NH1-OE1 2.88Å; R137-E141 PolarHBondContact NH1-OE1 3.34Å; R137-E141 IonicContact NH1-OE2 3.6Å; R137-E141 WeakPolarHBondContact O-CG 3.47Å; R137-E141 PolarHBondContact O-N 3.02Å
138I98.4Very high97.7Very high25 Ų2578.2 Ų78.213%0.12836%0.356CS..Hα-helixtrans-64.2-42.4-179.8-63.7168.5000110.7Y75 K134 Y135 R140 E141 W142Y75-I138 HydrophobicContact CD1-CB 4.31Å; Y75-I138 HydrophobicContact CD1-CG2 3.85Å; Y75-I138 HydrophobicContact CD2-CG2 3.76Å; Y75-I138 HydrophobicContact CE1-CB 4.09Å; Y75-I138 HydrophobicContact CE1-CG2 3.79Å; Y75-I138 HydrophobicContact CE2-CG2 3.72Å; Y75-I138 HydrophobicContact CG-CG2 3.82Å; K134-I138 HydrophobicContact CG-CD1 3.74Å; K134-I138 HydrophobicContact CG-CG1 4.43Å; K134-I138 VanDerWaalsContact O-CG1 3.29Å; K134-I138 WeakPolarHBondContact O-CG1 3.45Å; K134-I138 PolarHBondContact O-N 2.88Å; Y135-I138 PolarHBondContact O-N 3.32Å; I138-R140 VanDerWaalsContact C-N 3.34Å; I138-R140 PolarHBondContact O-N 3.34Å; I138-E141 PolarHBondContact O-N 2.91Å; I138-W142 VanDerWaalsContact O-CD1 3.32Å; I138-W142 PolarHBondContact O-N 3.13Å
139S98.3Very high97.7Very high0 Ų081.1 Ų81.10%037%0.369CS..Hα-helixtrans-58.5-44.9176.3-69.10000111.5P45 Y75 Y135 R137 W142 T143P45-S139 VanDerWaalsContact CB-CB 3.49Å; Y75-S139 WeakPolarHBondContact CD1-OG 3.34Å; Y75-S139 PolarHBondContact O-OG 3.25Å; Y135-S139 WeakPolarHBondContact CE2-OG 3.42Å; Y135-S139 VanDerWaalsContact O-CB 3.31Å; Y135-S139 WeakPolarHBondContact O-CB 3.06Å; Y135-S139 PolarHBondContact O-N 2.85Å; Y135-S139 PolarHBondContact O-OG 3.33Å; Y135-S139 VanDerWaalsContact O-OG 3.07Å; R137-S139 PolarHBondContact O-N 3.48Å; S139-W142 PolarHBondContact O-N 3.01Å; S139-T143 PolarHBondContact O-N 3.05Å; S139-T143 PolarHBondContact O-OG1 3.28Å
140R98.5Very high97.8Very high131 Ų13179.3 Ų79.349%0.49436%0.362SS..Hα-helixtrans-63-43.6175.1-72.2176.4-164.7126.9-0.7112.7P45 N136 R137 I138 W142 T143 Q144P45-R140 HydrophobicContact CB-CG 3.84Å; P45-R140 WeakPolarHBondContact O-CA 2.74Å; P45-R140 WeakPolarHBondContact O-CG 3.2Å; N136-R140 WeakPolarHBondContact O-CB 3.47Å; N136-R140 VanDerWaalsContact O-CG 3.27Å; N136-R140 WeakPolarHBondContact O-CG 3.47Å; N136-R140 PolarHBondContact O-N 3.46Å; R137-R140 PolarHBondContact O-N 3.44Å; I138-R140 VanDerWaalsContact C-N 3.34Å; I138-R140 PolarHBondContact O-N 3.34Å; R140-W142 VanDerWaalsContact C-N 3.29Å; R140-W142 PolarHBondContact O-N 3.47Å; R140-T143 WeakPolarHBondContact O-CB 3.5Å; R140-T143 PolarHBondContact O-N 2.66Å; R140-Q144 WeakPolarHBondContact O-CG 3.38Å; R140-Q144 PolarHBondContact O-N 2.84Å
141E98.4Very high97.7Very high88 Ų8878.2 Ų78.241%0.41135%0.349SS..Hα-helixtrans-59.7-40.7176-72.2167.8-166.600111.4R137 I138 K145R137-E141 WeakPolarHBondContact CG-OE1 3.32Å; R137-E141 IonicContact CZ-OE1 3.44Å; R137-E141 IonicContact NH1-OE1 2.88Å; R137-E141 PolarHBondContact NH1-OE1 3.34Å; R137-E141 IonicContact NH1-OE2 3.6Å; R137-E141 WeakPolarHBondContact O-CG 3.47Å; R137-E141 PolarHBondContact O-N 3.02Å; I138-E141 PolarHBondContact O-N 2.91Å; E141-K145 VanDerWaalsContact O-CB 3.29Å; E141-K145 WeakPolarHBondContact O-CB 3.38Å; E141-K145 PolarHBondContact O-N 3.29Å
142W98.4Very high97.7Very high77 Ų7778.9 Ų78.929%0.29235%0.348SS..Hα-helixtrans-67.8-42.8175.2-88.159.7000112.6R73 Y75 I138 S139 R140 Q144 K145 Y146R73-W142 HydrophobicContact CB-CE3 4.3Å; R73-W142 HydrophobicContact CB-CZ3 4.02Å; Y75-W142 HydrophobicContact CD2-CD2 4.31Å; Y75-W142 AromaticContact CD2-CE2 3.96Å; Y75-W142 HydrophobicContact CD2-CZ2 4.2Å; Y75-W142 HydrophobicContact CG-CD2 4.48Å; I138-W142 VanDerWaalsContact O-CD1 3.32Å; I138-W142 PolarHBondContact O-N 3.13Å; S139-W142 PolarHBondContact O-N 3.01Å; R140-W142 VanDerWaalsContact C-N 3.29Å; R140-W142 PolarHBondContact O-N 3.47Å; W142-Q144 VanDerWaalsContact C-N 3.35Å; W142-Q144 PolarHBondContact O-N 2.8Å; W142-K145 PolarHBondContact O-N 2.68Å; W142-Y146 HydrophobicContact CB-CD2 4.25Å; W142-Y146 AromaticContact CD2-CD2 4Å; W142-Y146 HydrophobicContact CD2-CD2 4Å; W142-Y146 AromaticContact CD2-CE2 3.67Å; W142-Y146 HydrophobicContact CD2-CE2 3.67Å; W142-Y146 AromaticContact CE3-CD2 3.78Å; W142-Y146 HydrophobicContact CE3-CD2 3.78Å; W142-Y146 AromaticContact CE3-CE2 3.71Å; W142-Y146 HydrophobicContact CE3-CE2 3.71Å; W142-Y146 HydrophobicContact CG-CD2 4.22Å; W142-Y146 HydrophobicContact CG-CE2 4.05Å; W142-Y146 HydrophobicContact CZ3-CE2 4.24Å; W142-Y146 WeakPolarHBondContact O-CD2 3.38Å; W142-Y146 PolarHBondContact O-N 2.95Å
143T98.4Very high97.8Very high4 Ų476.6 Ų76.63%0.02534%0.343CS..Hα-helixtrans-56.3-50.8175-58.50000110.3P45 Y46 F51 S139 R140 K145 A147 M148P45-T143 PolarHBondContact O-OG1 3.49Å; P45-T143 VanDerWaalsContact O-OG1 3.04Å; Y46-T143 WeakPolarHBondContact O-CG2 3.43Å; F51-T143 HydrophobicContact CZ-CG2 4.21Å; S139-T143 PolarHBondContact O-N 3.05Å; S139-T143 PolarHBondContact O-OG1 3.28Å; R140-T143 WeakPolarHBondContact O-CB 3.5Å; R140-T143 PolarHBondContact O-N 2.66Å; T143-K145 VanDerWaalsContact C-N 3.29Å; T143-K145 PolarHBondContact O-N 2.78Å; T143-A147 HydrophobicContact CG2-CB 4.41Å; T143-A147 CarbonylContact O-C 3.52Å; T143-A147 WeakPolarHBondContact O-CA 3.35Å; T143-A147 WeakPolarHBondContact O-CB 3.44Å; T143-A147 PolarHBondContact O-N 2.97Å; T143-M148 HydrophobicContact CG2-CG 4.46Å; T143-M148 PolarHBondContact O-N 2.87Å
144Q97.9Very high97.8Very high132 Ų13273.1 Ų73.162%0.61732%0.32SS*.Hα-helixtrans-60.7-36.6178-72.6177.4-3.500113.1R140 W142 M148R140-Q144 WeakPolarHBondContact O-CG 3.38Å; R140-Q144 PolarHBondContact O-N 2.84Å; W142-Q144 VanDerWaalsContact C-N 3.35Å; W142-Q144 PolarHBondContact O-N 2.8Å; Q144-M148 HydrophobicContact CB-SD 4.33Å; Q144-M148 HydrophobicContact CG-SD 3.79Å
145K98Very high97.7Very high149 Ų14972.4 Ų72.465%0.64832%0.317SS*.Hα-helixtrans-80.3-34.6-174.9-175.2173.1178.7-176.40114E141 W142 T143E141-K145 VanDerWaalsContact O-CB 3.29Å; E141-K145 WeakPolarHBondContact O-CB 3.38Å; E141-K145 PolarHBondContact O-N 3.29Å; W142-K145 PolarHBondContact O-N 2.68Å; T143-K145 VanDerWaalsContact C-N 3.29Å; T143-K145 PolarHBondContact O-N 2.78Å
146Y97.7Very high97.7Very high74 Ų7477.7 Ų77.729%0.2934%0.34SS..Hα-helixtrans-120.2-17-168.1-57.4-63.8000114.2T72 R73 W142T72-Y146 VanDerWaalsContact CG2-O 3.25Å; T72-Y146 WeakPolarHBondContact CG2-O 3Å; R73-Y146 HydrophobicContact CB-CD1 4.33Å; R73-Y146 HydrophobicContact CB-CD2 4Å; R73-Y146 HydrophobicContact CB-CG 3.9Å; W142-Y146 HydrophobicContact CB-CD2 4.25Å; W142-Y146 AromaticContact CD2-CD2 4Å; W142-Y146 HydrophobicContact CD2-CD2 4Å; W142-Y146 AromaticContact CD2-CE2 3.67Å; W142-Y146 HydrophobicContact CD2-CE2 3.67Å; W142-Y146 AromaticContact CE3-CD2 3.78Å; W142-Y146 HydrophobicContact CE3-CD2 3.78Å; W142-Y146 AromaticContact CE3-CE2 3.71Å; W142-Y146 HydrophobicContact CE3-CE2 3.71Å; W142-Y146 HydrophobicContact CG-CD2 4.22Å; W142-Y146 HydrophobicContact CG-CE2 4.05Å; W142-Y146 HydrophobicContact CZ3-CE2 4.24Å; W142-Y146 WeakPolarHBondContact O-CD2 3.38Å; W142-Y146 PolarHBondContact O-N 2.95Å
147A96.6Very high97.6Very high6 Ų681.4 Ų81.45%0.0535%0.354CS..THydrogen-bonded Turntrans-125.5-1.1-171.100000113.9G49 V50 F51 T72 T143G49-A147 CarbonylContact C-O 3.52Å; G49-A147 WeakPolarHBondContact CA-O 3.43Å; V50-A147 PolarHBondContact N-O 3.27Å; F51-A147 HydrophobicContact CD1-CB 4Å; F51-A147 HydrophobicContact CE1-CB 3.57Å; F51-A147 HydrophobicContact CE2-CB 4.28Å; F51-A147 HydrophobicContact CZ-CB 3.73Å; T72-A147 HydrophobicContact CG2-CB 3.87Å; T143-A147 HydrophobicContact CG2-CB 4.41Å; T143-A147 CarbonylContact O-C 3.52Å; T143-A147 WeakPolarHBondContact O-CA 3.35Å; T143-A147 WeakPolarHBondContact O-CB 3.44Å; T143-A147 PolarHBondContact O-N 2.97Å
148M92.1Very high97.5Very high168 Ų16877.6 Ų77.683%0.82834%0.344SS*.  trans-107.90174.6-62.8-171.293.800111.7T143 Q144T143-M148 HydrophobicContact CG2-CG 4.46Å; T143-M148 PolarHBondContact O-N 2.87Å; Q144-M148 HydrophobicContact CB-SD 4.33Å; Q144-M148 HydrophobicContact CG-SD 3.79Å

Retrieved 148 of 148 residues in 72.3 ms (Link to these results)

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