JAM2_HUMAN Loading...

Junctional adhesion molecule B

Junctional adhesion protein that mediates heterotypic cell-cell interactions with its cognate receptor JAM3 to regulate different cellular processes1,2,3. Plays a role in homing and mobilization of hematopoietic stem and progenitor cells within the bone marrow4. At the surface of bone marrow stromal cells, it contributes to the retention of the hematopoietic stem and progenitor cells expressing JAM35,6. Plays a central role in leukocytes extravasation by facilitating not only transmigration but also tethering and rolling of leukocytes along the endothelium7. Tethering and rolling of leukocytes are dependent on the binding by JAM2 of the integrin alpha-4/beta-18. Plays a role in spermatogenesis where JAM2 and JAM3, which are respectively expressed by Sertoli and germ cells, mediate an interaction between both cell types and play an essential role in the anchorage of germ cells onto Sertoli cells and the assembly of cell polarity complexes during spermatid differentiation (By similarity). Also functions as an inhibitory somatodendritic cue that prevents the myelination of non-axonal parts of neurons (By similarity). During myogenesis, it is involved in myocyte fusion (By similarity). May also play a role in angiogenesis (By similarity).

AlphaFold DB , UniProt , Accession P57087, Species HUMAN (Homo sapiens, Human), Gene JAM2, Length 298 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
1M54.3Low68.5Low230 Ų230148.8 Ų148.8100%1.13369%0.693SS**  0-190-71.5175-171.800115R3M1-R3 PolarHBondContact O-N 3.12Å
2A58.3Low69.4Low80 Ų80144 Ų14466%0.66168%0.675SS**Hα-helixtrans-65-31.2-175.400000116.3R4 S5A2-R4 VanDerWaalsContact C-N 3.33Å; A2-R4 PolarHBondContact O-N 2.71Å; A2-S5 PolarHBondContact O-N 3.48Å
3R58.5Low70.2Confident225 Ų225140.8 Ų140.885%0.84967%0.665SS**Hα-helixtrans-68.3-28.6-176.8-158.3172.2-174.4176.41.4113.7M1M1-R3 PolarHBondContact O-N 3.12Å
4R62.5Low70.4Confident197 Ų197137.9 Ų137.974%0.74365%0.654SS**Hα-helixtrans-76.5-26.4179.5-154.2173.9-170.11802.3112.5A2 R8A2-R4 VanDerWaalsContact C-N 3.33Å; A2-R4 PolarHBondContact O-N 2.71Å; R4-R8 PolarHBondContact O-N 2.92Å
5S67.4Low70.3Confident79 Ų79141.1 Ų141.155%0.55266%0.658SS**Hα-helixtrans-74.1-43.9178.8-175.20000112A2 H7 R8 L9A2-S5 PolarHBondContact O-N 3.48Å; S5-H7 VanDerWaalsContact C-N 3.32Å; S5-H7 PolarHBondContact O-N 3.34Å; S5-R8 PolarHBondContact O-N 3.03Å; S5-R8 VanDerWaalsContact O-N 3.13Å; S5-L9 PolarHBondContact O-N 3.06Å; S5-L9 VanDerWaalsContact O-N 3.09Å
6R70.6Confident70.2Confident212 Ų212143 Ų14380%0.866%0.659SS**Hα-helixtrans-60-39.3177.6-74.3-173.1172.2-173.5-2.1112.9L9 L10R6-L9 PolarHBondContact O-N 3.26Å; R6-L10 PolarHBondContact O-N 2.99Å; R6-L10 VanDerWaalsContact O-N 3.09Å
7H72.3Confident70Confident123 Ų123140.6 Ų140.657%0.56965%0.651SS**Hα-helixtrans-64.5-39.2175.9-106.9-69000112.8S5 L11S5-H7 VanDerWaalsContact C-N 3.32Å; S5-H7 PolarHBondContact O-N 3.34Å; H7-L11 WeakPolarHBondContact O-CB 3.47Å; H7-L11 WeakPolarHBondContact O-CD1 3.49Å; H7-L11 WeakPolarHBondContact O-CG 3.45Å; H7-L11 PolarHBondContact O-N 3.21Å; H7-L11 VanDerWaalsContact O-N 3.09Å
8R74.5Confident69.7Low172 Ų172138.5 Ų138.565%0.64965%0.65SS**Hα-helixtrans-65.2-41.6177.1-76.2-175.8174.4-168.7-2.1111.8R4 S5 L11 L12R4-R8 PolarHBondContact O-N 2.92Å; S5-R8 PolarHBondContact O-N 3.03Å; S5-R8 VanDerWaalsContact O-N 3.13Å; R8-L11 PolarHBondContact O-N 3.09Å; R8-L12 WeakPolarHBondContact O-CG 3.44Å; R8-L12 PolarHBondContact O-N 3.29Å
9L79.2Confident69.4Low112 Ų112135.5 Ų135.559%0.58664%0.641SS**Hα-helixtrans-66.1-42.3178.9-159.977000111.9S5 R6 L11 L12 L13S5-L9 PolarHBondContact O-N 3.06Å; S5-L9 VanDerWaalsContact O-N 3.09Å; R6-L9 PolarHBondContact O-N 3.26Å; L9-L11 PolarHBondContact O-N 3.26Å; L9-L12 PolarHBondContact O-N 2.86Å; L9-L13 WeakPolarHBondContact O-CG 3.46Å; L9-L13 PolarHBondContact O-N 2.98Å
10L78.9Confident68.9Low105 Ų105131.8 Ų131.855%0.5564%0.635SS.*Hα-helixtrans-64.1-41.1177.7-158.183.3000112R6 L12 L13 L14R6-L10 PolarHBondContact O-N 2.99Å; R6-L10 VanDerWaalsContact O-N 3.09Å; L10-L12 VanDerWaalsContact C-N 3.34Å; L10-L13 PolarHBondContact O-N 3.48Å; L10-L14 HydrophobicContact CG-CD1 4.41Å; L10-L14 WeakPolarHBondContact O-CB 3.4Å; L10-L14 PolarHBondContact O-N 3.18Å
11L76.7Confident68.2Low102 Ų102131.6 Ų131.653%0.53464%0.637SS.*Hα-helixtrans-64.5-37176-81.3158.9000112.4H7 R8 L9 R15H7-L11 WeakPolarHBondContact O-CB 3.47Å; H7-L11 WeakPolarHBondContact O-CD1 3.49Å; H7-L11 WeakPolarHBondContact O-CG 3.45Å; H7-L11 PolarHBondContact O-N 3.21Å; H7-L11 VanDerWaalsContact O-N 3.09Å; R8-L11 PolarHBondContact O-N 3.09Å; L9-L11 PolarHBondContact O-N 3.26Å; L11-R15 WeakPolarHBondContact O-CG 3.42Å; L11-R15 PolarHBondContact O-N 3.36Å
12L79.3Confident68Low91 Ų91123.1 Ų123.148%0.47661%0.608SS.*Hα-helixtrans-65.8-47.6174.8-74.5164.2000110.8R8 L9 L10 L14 R15 Y16R8-L12 WeakPolarHBondContact O-CG 3.44Å; R8-L12 PolarHBondContact O-N 3.29Å; L9-L12 PolarHBondContact O-N 2.86Å; L10-L12 VanDerWaalsContact C-N 3.34Å; L12-L14 VanDerWaalsContact C-N 3.35Å; L12-L14 PolarHBondContact O-N 2.82Å; L12-R15 PolarHBondContact O-N 3.33Å; L12-R15 VanDerWaalsContact O-N 3.17Å; L12-Y16 VanDerWaalsContact O-CD2 3.22Å; L12-Y16 WeakPolarHBondContact O-CD2 3.46Å; L12-Y16 PolarHBondContact O-N 2.87Å
13L79.4Confident67.5Low103 Ų103128.5 Ų128.554%0.53961%0.613SS.*Hα-helixtrans-61.2-41.7178.2-71168.1000112.2L9 L10 Y16 L17L9-L13 WeakPolarHBondContact O-CG 3.46Å; L9-L13 PolarHBondContact O-N 2.98Å; L10-L13 PolarHBondContact O-N 3.48Å; L13-Y16 PolarHBondContact O-N 3.4Å; L13-L17 WeakPolarHBondContact O-CB 3.48Å; L13-L17 PolarHBondContact O-N 3.48Å
14L74.2Confident66.6Low99 Ų99126 Ų12652%0.51861%0.611SS.*Hα-helixtrans-62.5-40.9174.2-90.6154000112.4L10 L12 L17 V18L10-L14 HydrophobicContact CG-CD1 4.41Å; L10-L14 WeakPolarHBondContact O-CB 3.4Å; L10-L14 PolarHBondContact O-N 3.18Å; L12-L14 VanDerWaalsContact C-N 3.35Å; L12-L14 PolarHBondContact O-N 2.82Å; L14-L17 PolarHBondContact O-N 3.11Å; L14-V18 WeakPolarHBondContact O-CG2 3.28Å; L14-V18 PolarHBondContact O-N 2.91Å
15R68.3Low65.5Low186 Ų186124.4 Ų124.470%0.70261%0.609SS**Hα-helixtrans-62.8-43.9173.9-76.9-178.4177.7-161.1-1.1111.7L11 L12 L17 V18 V19L11-R15 WeakPolarHBondContact O-CG 3.42Å; L11-R15 PolarHBondContact O-N 3.36Å; L12-R15 PolarHBondContact O-N 3.33Å; L12-R15 VanDerWaalsContact O-N 3.17Å; R15-L17 VanDerWaalsContact C-N 3.31Å; R15-L17 PolarHBondContact O-N 2.93Å; R15-V18 PolarHBondContact O-N 3.44Å; R15-V19 WeakPolarHBondContact O-CB 3.28Å; R15-V19 VanDerWaalsContact O-CG2 3.22Å; R15-V19 WeakPolarHBondContact O-CG2 3.45Å; R15-V19 PolarHBondContact O-N 3.13Å
16Y68.4Low64.3Low172 Ų172125.1 Ų125.168%0.67562%0.619SS**Hα-helixtrans-61.9-39.1175.5-85.5-75.7000112.1L12 L13 V19 A20L12-Y16 VanDerWaalsContact O-CD2 3.22Å; L12-Y16 WeakPolarHBondContact O-CD2 3.46Å; L12-Y16 PolarHBondContact O-N 2.87Å; L13-Y16 PolarHBondContact O-N 3.4Å; Y16-V19 PolarHBondContact O-N 2.94Å; Y16-A20 VanDerWaalsContact O-CB 3.3Å; Y16-A20 WeakPolarHBondContact O-CB 3.47Å; Y16-A20 PolarHBondContact O-N 3.3Å
17L67.9Low63.1Low102 Ų102123.4 Ų123.453%0.53461%0.614SS.*Hα-helixtrans-67.6-40.8177.1-114.5148.1000112.7L13 L14 R15 A20 L21L13-L17 WeakPolarHBondContact O-CB 3.48Å; L13-L17 PolarHBondContact O-N 3.48Å; L14-L17 PolarHBondContact O-N 3.11Å; R15-L17 VanDerWaalsContact C-N 3.31Å; R15-L17 PolarHBondContact O-N 2.93Å; L17-A20 PolarHBondContact O-N 3.33Å; L17-L21 HydrophobicContact CD2-CD1 3.81Å; L17-L21 HydrophobicContact CD2-CG 4.31Å; L17-L21 VanDerWaalsContact O-CB 3.3Å; L17-L21 WeakPolarHBondContact O-CB 3.28Å; L17-L21 WeakPolarHBondContact O-CD1 3.34Å; L17-L21 VanDerWaalsContact O-CG 3.27Å; L17-L21 WeakPolarHBondContact O-CG 3.35Å; L17-L21 PolarHBondContact O-N 2.9Å
18V64.3Low61.6Low103 Ų103121.3 Ų121.362%0.62463%0.626SS**Hα-helixtrans-67-38.3175.6174.60000111.1L14 R15 G22L14-V18 WeakPolarHBondContact O-CG2 3.28Å; L14-V18 PolarHBondContact O-N 2.91Å; R15-V18 PolarHBondContact O-N 3.44Å; V18-G22 PolarHBondContact O-N 3.49Å
19V63.5Low60Low81 Ų81122.4 Ų122.449%0.49164%0.636SS.*Hα-helixtrans-64.9-46.7174174.10000110.1R15 Y16 L21 G22 Y23R15-V19 WeakPolarHBondContact O-CB 3.28Å; R15-V19 VanDerWaalsContact O-CG2 3.22Å; R15-V19 WeakPolarHBondContact O-CG2 3.45Å; R15-V19 PolarHBondContact O-N 3.13Å; Y16-V19 PolarHBondContact O-N 2.94Å; V19-L21 PolarHBondContact O-N 3.45Å; V19-G22 PolarHBondContact O-N 2.87Å; V19-Y23 HydrophobicContact CG1-CD2 4.11Å; V19-Y23 HydrophobicContact CG1-CE2 3.57Å; V19-Y23 WeakPolarHBondContact O-CD2 3.47Å; V19-Y23 PolarHBondContact O-N 2.89Å
20A59.5Low58.3Low62 Ų62121.7 Ų121.751%0.51264%0.64SS.*Hα-helixtrans-63.4-39.8178.300000113.1Y16 L17Y16-A20 VanDerWaalsContact O-CB 3.3Å; Y16-A20 WeakPolarHBondContact O-CB 3.47Å; Y16-A20 PolarHBondContact O-N 3.3Å; L17-A20 PolarHBondContact O-N 3.33Å
21L54.3Low56.8Low128 Ų128120 Ų12067%0.6764%0.641SS**Hα-helixtrans-73.5-26.4176.2-72.2165.3000112.6L17 V19 Y23L17-L21 HydrophobicContact CD2-CD1 3.81Å; L17-L21 HydrophobicContact CD2-CG 4.31Å; L17-L21 VanDerWaalsContact O-CB 3.3Å; L17-L21 WeakPolarHBondContact O-CB 3.28Å; L17-L21 WeakPolarHBondContact O-CD1 3.34Å; L17-L21 VanDerWaalsContact O-CG 3.27Å; L17-L21 WeakPolarHBondContact O-CG 3.35Å; L17-L21 PolarHBondContact O-N 2.9Å; V19-L21 PolarHBondContact O-N 3.45Å; L21-Y23 VanDerWaalsContact C-N 3.27Å; L21-Y23 PolarHBondContact O-N 2.8Å
22G49.7Very low55.4Low52 Ų52121.1 Ų121.154%0.53666%0.655SS.*Hα-helixtrans-69.3-21176.100000114.2V18 V19V18-G22 PolarHBondContact O-N 3.49Å; V19-G22 PolarHBondContact O-N 2.87Å
23Y47.1Very low54.4Low192 Ų192122.6 Ų122.675%0.75366%0.658SS**THydrogen-bonded Turntrans-86.80.8-177.9-79-68.9000115.1V19 L21V19-Y23 HydrophobicContact CG1-CD2 4.11Å; V19-Y23 HydrophobicContact CG1-CE2 3.57Å; V19-Y23 WeakPolarHBondContact O-CD2 3.47Å; V19-Y23 PolarHBondContact O-N 2.89Å; L21-Y23 VanDerWaalsContact C-N 3.27Å; L21-Y23 PolarHBondContact O-N 2.8Å
24H40.6Very low53.8Low174 Ų174123.5 Ų123.581%0.80666%0.663SS**THydrogen-bonded Turntrans-97.219.7179.1-113.9-73.9000115.2A26H24-A26 PolarHBondContact O-N 3.43Å; H24-A26 VanDerWaalsContact O-N 3.13Å
25K39.3Very low53.9Low162 Ų162124 Ų12470%0.70466%0.663SS**  trans-83.188.7169.3-97.6170.6172.8-176.30110.4Y27K25-Y27 HydrophobicContact CB-CD2 4.02Å; K25-Y27 HydrophobicContact CB-CE2 3.89Å; K25-Y27 HydrophobicContact CD-CE2 3.97Å; K25-Y27 HydrophobicContact CG-CE2 3.88Å; K25-Y27 PolarHBondContact O-N 2.94Å
26A43Very low54.9Low94 Ų94117 Ų11778%0.77764%0.638SS**  trans-54.4114.5158.200000109.7H24H24-A26 PolarHBondContact O-N 3.43Å; H24-A26 VanDerWaalsContact O-N 3.13Å
27Y44.4Very low56.2Low176 Ų176112.1 Ų112.169%0.6963%0.626SS**  trans-130.770.7161.7-77.6-81.7000108K25 F29K25-Y27 HydrophobicContact CB-CD2 4.02Å; K25-Y27 HydrophobicContact CB-CE2 3.89Å; K25-Y27 HydrophobicContact CD-CE2 3.97Å; K25-Y27 HydrophobicContact CG-CE2 3.88Å; K25-Y27 PolarHBondContact O-N 2.94Å; Y27-F29 VanDerWaalsContact C-N 3.25Å; Y27-F29 PolarHBondContact O-N 3.32Å; Y27-F29 VanDerWaalsContact O-N 3.16Å
28G40.8Very low57.6Low80 Ų80108.5 Ų108.583%0.82561%0.608SS**  trans-77.284.7157.900000107.9S30G28-S30 PolarHBondContact O-N 3.38Å
29F41.6Very low59.2Low194 Ų194107.7 Ų107.785%0.85160%0.603SS**  trans-69.486.7162.3-120.5-89.6000106.2Y27 A31Y27-F29 VanDerWaalsContact C-N 3.25Å; Y27-F29 PolarHBondContact O-N 3.32Å; Y27-F29 VanDerWaalsContact O-N 3.16Å; F29-A31 PolarHBondContact O-N 3.49Å; F29-A31 VanDerWaalsContact O-N 3.08Å
30S43.1Very low60.8Low97 Ų97104.2 Ų104.268%0.67858%0.583SS**  trans-67.9107.5163.7-178.60000105.7G28G28-S30 PolarHBondContact O-N 3.38Å
31A46.5Very low62.7Low69 Ų69103 Ų10357%0.5757%0.569SS**PPolyproline II helixtrans-49.6141.7161.500000108.1F29 K33F29-A31 PolarHBondContact O-N 3.49Å; F29-A31 VanDerWaalsContact O-N 3.08Å; A31-K33 PolarHBondContact O-N 2.93Å
32P48.1Very low64.7Low127 Ų12798 Ų9883%0.82554%0.542SS*.PPolyproline II helixtrans-55.3116.3173.3-18.929.6000107.6D34P32-D34 PolarHBondContact O-N 3.31Å
33K58.1Low67Low122 Ų122102.6 Ų102.653%0.5355%0.545SS..PPolyproline II helixtrans-57.4117.4170.1-77.1-178.4-179.2172.10106.3A31 Q35 E123A31-K33 PolarHBondContact O-N 2.93Å; K33-Q35 PolarHBondContact O-N 2.92Å; K33-E123 PolarHBondContact NZ-O 3.27Å
34D67.5Low69.4Low121 Ų12199 Ų9965%0.64754%0.535SS*.  trans-49.9108.9174.317355.5000109P32 Q36 K51P32-D34 PolarHBondContact O-N 3.31Å; D34-Q36 PolarHBondContact O-N 2.97Å; D34-K51 PolarHBondContact O-NZ 3.48Å; D34-K51 IonicContact OD2-NZ 2.64Å; D34-K51 PolarHBondContact OD2-NZ 3.48Å; D34-K51 VanDerWaalsContact OD2-NZ 3.14Å
35Q75.1Confident72.1Confident110 Ų11095.9 Ų95.951%0.51452%0.521SS..  trans-67.3101-174.1-178.8172.2-54.300108.2K33 V37K33-Q35 PolarHBondContact O-N 2.92Å; Q35-V37 PolarHBondContact O-N 3.3Å
36Q90Very high74.9Confident40 Ų4088.4 Ų88.419%0.18749%0.489CS..EExtended strand (participates in β ladder)trans-67.1123.4-179.5-171.1175.81200109.8D34 V38 A49 V126 T127D34-Q36 PolarHBondContact O-N 2.97Å; Q36-V38 HydrophobicContact CG-CG2 4.32Å; Q36-A49 PolarHBondContact OE1-O 3.26Å; Q36-V126 HydrophobicContact CB-CB 4.32Å; Q36-V126 HydrophobicContact CB-CG2 4.08Å; Q36-V126 HydrophobicContact CG-CG2 3.91Å; Q36-V126 CarbonylContact O-C 3.47Å; Q36-V126 WeakPolarHBondContact O-CA 2.95Å; Q36-T127 PolarHBondContact O-N 3.27Å
37V95.7Very high77.5Confident69 Ų6987.2 Ų87.242%0.41847%0.469SS..EExtended strand (participates in β ladder)trans-112.9123171.7-175.70000108.1Q35 T127 E129Q35-V37 PolarHBondContact O-N 3.3Å; V37-T127 CarbonylContact C-O 3.56Å; V37-T127 WeakPolarHBondContact CA-O 2.9Å; V37-E129 HydrophobicContact CG1-CG 3.84Å
38V97.2Very high80Confident26 Ų2678.9 Ų78.916%0.15844%0.436CS..EExtended strand (participates in β ladder)trans-109.5123.5174.9175.80000107.4Q36 L48 V126 T127 L128 E129Q36-V38 HydrophobicContact CG-CG2 4.32Å; V38-L48 HydrophobicContact CB-CD2 4.02Å; V38-L48 HydrophobicContact CG1-CD2 4.17Å; V38-L48 HydrophobicContact CG2-CD2 4.19Å; V38-V126 HydrophobicContact CB-CG2 4.43Å; V38-V126 HydrophobicContact CG2-CG2 3.72Å; V38-T127 PolarHBondContact N-O 2.89Å; V38-L128 HydrophobicContact CG1-CD1 4.3Å; V38-L128 WeakPolarHBondContact O-CA 3.3Å; V38-E129 PolarHBondContact O-N 3.28Å
39T97.4Very high82.6Confident85 Ų8576.3 Ų76.352%0.52141%0.407SS..EExtended strand (participates in β ladder)trans-102.413217653.90000110E129T39-E129 CarbonylContact C-O 3.5Å; T39-E129 WeakPolarHBondContact CA-O 3.44Å; T39-E129 HydrophobicContact CG2-CB 4.1Å
40A98.2Very high85Confident9 Ų967.7 Ų67.77%0.07437%0.371CS..EExtended strand (participates in β ladder)trans-135.3143.4174.100000110.8A46 L128 E129 V130 L131A40-A46 HydrophobicContact CB-CB 3.75Å; A40-L128 HydrophobicContact CB-CD1 4.23Å; A40-E129 PolarHBondContact N-O 2.79Å; A40-V130 CarbonylContact O-C 3.56Å; A40-V130 VanDerWaalsContact O-CA 3.29Å; A40-V130 WeakPolarHBondContact O-CA 3.44Å; A40-L131 PolarHBondContact O-N 3.41Å
41V98.3Very high87.1Confident37 Ų3768.1 Ų68.122%0.22436%0.361CS..EExtended strand (participates in β ladder)trans-77142.2173.21760000109.5Y43 Q44 L131 V220V41-Y43 PolarHBondContact O-N 3.44Å; V41-Q44 HydrophobicContact CB-CG 4.03Å; V41-Q44 HydrophobicContact CG1-CG 4.38Å; V41-Q44 VanDerWaalsContact O-CB 3.32Å; V41-Q44 WeakPolarHBondContact O-CB 3.4Å; V41-Q44 PolarHBondContact O-N 2.99Å; V41-L131 CarbonylContact C-O 3.57Å; V41-L131 WeakPolarHBondContact CA-O 3.41Å; V41-L131 HydrophobicContact CG2-CB 4.42Å; V41-V220 HydrophobicContact CG1-CG1 3.64Å; V41-V220 HydrophobicContact CG2-CG1 4.31Å; V41-V220 HydrophobicContact CG2-CG2 4.44Å
42E97.9Very high88.7Confident22 Ų2265.6 Ų65.610%0.10334%0.338CS..THydrogen-bonded Turntrans-53.2138177.3-163.8170.9-124.700111.6Q44 R101 V130 L131 V132E42-Q44 PolarHBondContact O-N 2.97Å; E42-R101 VanDerWaalsContact CD-NH2 3.27Å; E42-R101 IonicContact OE1-CZ 3.85Å; E42-R101 VanDerWaalsContact OE1-CZ 3.27Å; E42-R101 PolarHBondContact OE1-N 3.05Å; E42-R101 VanDerWaalsContact OE1-N 3.11Å; E42-R101 IonicContact OE1-NE 2.93Å; E42-R101 PolarHBondContact OE1-NE 3.08Å; E42-R101 IonicContact OE1-NH2 2.84Å; E42-R101 PolarHBondContact OE1-NH2 2.65Å; E42-R101 IonicContact OE2-CZ 2.76Å; E42-R101 IonicContact OE2-NH2 3.27Å; E42-R101 PolarHBondContact OE2-NH2 2.83Å; E42-V130 HydrophobicContact CB-CG1 4.1Å; E42-V130 HydrophobicContact CG-CG1 4.45Å; E42-L131 PolarHBondContact N-O 2.89Å; E42-V132 HydrophobicContact CB-CG2 4.27Å
43Y97.2Very high89.5Confident148 Ų14863.2 Ų63.258%0.5832%0.323SS*.THydrogen-bonded Turntrans67.63.3-172.9-45.7-66.5000116.3V41 N98 V99V41-Y43 PolarHBondContact O-N 3.44Å; Y43-N98 PolarHBondContact O-OD1 3.29Å; Y43-V99 PolarHBondContact N-O 2.85Å
44Q97.7Very high90Very high116 Ų11666.8 Ų66.854%0.54234%0.338SS..SBendtrans-91.5-178.3168.9-57.3-168.518.400111.4V41 E42 N98 V99V41-Q44 HydrophobicContact CB-CG 4.03Å; V41-Q44 HydrophobicContact CG1-CG 4.38Å; V41-Q44 VanDerWaalsContact O-CB 3.32Å; V41-Q44 WeakPolarHBondContact O-CB 3.4Å; V41-Q44 PolarHBondContact O-N 2.99Å; E42-Q44 PolarHBondContact O-N 2.97Å; Q44-N98 PolarHBondContact O-N 2.65Å; Q44-V99 WeakPolarHBondContact O-CG2 3.33Å; Q44-V99 PolarHBondContact O-N 2.81Å
45E97.6Very high90.1Very high110 Ų11066.3 Ų66.351%0.51433%0.33SS..  trans-89.9150.617463.5174.7-145.300112.5R95 I96E45-R95 IonicContact OE2-NE 3.81Å; E45-I96 CarbonylContact C-O 3.59Å; E45-I96 WeakPolarHBondContact CA-O 3.32Å
46A98.1Very high90.1Very high5 Ų564.5 Ų64.54%0.04133%0.327CS..EExtended strand (participates in β ladder)trans-129141.4169.400000109.9A40 R95 I96 V99 L128A40-A46 HydrophobicContact CB-CB 3.75Å; A46-R95 CarbonylContact O-C 3.58Å; A46-R95 WeakPolarHBondContact O-CA 3.33Å; A46-I96 PolarHBondContact N-O 3.47Å; A46-I96 PolarHBondContact O-N 3.45Å; A46-V99 HydrophobicContact CB-CG2 3.76Å; A46-L128 HydrophobicContact CB-CD1 3.87Å
47I97.7Very high89.3Confident69 Ų6970.1 Ų70.135%0.35436%0.363SS..EExtended strand (participates in β ladder)trans-115.8115.2173.6-58.8175.7000108N93 I94 R95I47-N93 HydrophobicContact CG2-CB 4.08Å; I47-I94 WeakPolarHBondContact CA-O 3.42Å; I47-R95 HydrophobicContact CG1-CB 4.14Å; I47-R95 HydrophobicContact CG1-CG 4.06Å
48L97.2Very high88.6Confident0 Ų070.8 Ų70.80%037%0.371CS..EExtended strand (participates in β ladder)trans-95116.9175.3-51.9-176.2000108.4V38 W63 N93 I94 I96 Y107 V126 L128V38-L48 HydrophobicContact CB-CD2 4.02Å; V38-L48 HydrophobicContact CG1-CD2 4.17Å; V38-L48 HydrophobicContact CG2-CD2 4.19Å; L48-W63 HydrophobicContact CB-CH2 3.81Å; L48-W63 HydrophobicContact CB-CZ3 4.12Å; L48-W63 HydrophobicContact CD1-CZ3 4.46Å; L48-N93 CarbonylContact O-C 3.58Å; L48-N93 WeakPolarHBondContact O-CA 3.38Å; L48-N93 WeakPolarHBondContact O-CB 3.34Å; L48-I94 HydrophobicContact CB-CG2 3.71Å; L48-I94 HydrophobicContact CD1-CG2 4.02Å; L48-I94 HydrophobicContact CG-CG2 4.1Å; L48-I94 PolarHBondContact N-O 3.43Å; L48-I94 PolarHBondContact O-N 3.01Å; L48-I96 HydrophobicContact CD1-CD1 4.06Å; L48-I96 HydrophobicContact CG-CD1 4.47Å; L48-Y107 HydrophobicContact CD1-CD1 4.09Å; L48-Y107 HydrophobicContact CD1-CD2 3.74Å; L48-Y107 HydrophobicContact CD1-CE1 4.44Å; L48-Y107 HydrophobicContact CD1-CE2 4.14Å; L48-Y107 HydrophobicContact CD1-CG 3.72Å; L48-V126 HydrophobicContact CB-CG1 4.01Å; L48-V126 HydrophobicContact CD1-CG1 4.29Å; L48-V126 HydrophobicContact CD2-CG1 4.45Å; L48-V126 HydrophobicContact CD2-CG2 4.2Å; L48-V126 HydrophobicContact CG-CG1 4.48Å; L48-L128 HydrophobicContact CD2-CB 4.14Å; L48-L128 HydrophobicContact CD2-CD1 4.24Å
49A94.3Very high88.2Confident27 Ų2770.4 Ų70.422%0.22337%0.37CS..  trans-89.3144.7-18000000111.4Q36 N93Q36-A49 PolarHBondContact OE1-O 3.26Å; A49-N93 VanDerWaalsContact CA-OD1 3.24Å; A49-N93 WeakPolarHBondContact CA-OD1 3.41Å
50C92.1Very high87.9Confident12 Ų1271.6 Ų71.68%0.08136%0.364CS..  trans-105.1113.4171.2-172.90000108.6T52 W63 F92 N93 C109C50-T52 PolarHBondContact O-N 2.99Å; C50-T52 PolarHBondContact SG-OG1 3.31Å; C50-W63 HydrophobicContact CB-CH2 4.42Å; C50-W63 HydrophobicContact CB-CZ2 3.79Å; C50-F92 HydrophobicContact CB-CB 4.02Å; C50-N93 PolarHBondContact N-OD1 3.11Å; C50-C109 VanDerWaalsContact CA-SG 3.57Å; C50-C109 HydrophobicContact CB-CB 3.73Å; C50-C109 WeakPolarHBondContact CB-SG 3.49Å; C50-C109 WeakPolarHBondContact SG-CB 3.49Å; C50-C109 CovalentContact SG-SG 2.03Å; C50-C109 PolarHBondContact SG-SG 2.91Å
51K87.9Confident87.6Confident107 Ų10771.8 Ų71.847%0.46536%0.364SS..  trans-78.48.6-176.1-60.1175.1180176.80114.1D34 D124D34-K51 PolarHBondContact O-NZ 3.48Å; D34-K51 IonicContact OD2-NZ 2.64Å; D34-K51 PolarHBondContact OD2-NZ 3.48Å; D34-K51 VanDerWaalsContact OD2-NZ 3.14Å; K51-D124 WeakPolarHBondContact CB-OD2 3.42Å; K51-D124 VanDerWaalsContact CG-OD2 3.28Å; K51-D124 WeakPolarHBondContact CG-OD2 3.21Å; K51-D124 PolarHBondContact N-OD2 2.99Å
52T79.2Confident87.5Confident16 Ų1670.9 Ų70.910%0.09836%0.358CS..  trans-70.4150.8-177.857.70000112.4C50 V111 E122 D124C50-T52 PolarHBondContact O-N 2.99Å; C50-T52 PolarHBondContact SG-OG1 3.31Å; T52-V111 HydrophobicContact CG2-CG2 4.49Å; T52-V111 WeakPolarHBondContact OG1-CG2 3.14Å; T52-E122 HydrophobicContact CG2-CB 3.99Å; T52-D124 HydrophobicContact CG2-CB 4.14Å
53P65.3Low87.5Confident77 Ų7769.9 Ų69.950%0.535%0.353SS..  trans-68.4-179.5-178.524.4-32.1000115.4E122P53-E122 WeakPolarHBondContact CD-OE2 3.4Å; P53-E122 VanDerWaalsContact CG-OE1 3.28Å; P53-E122 WeakPolarHBondContact CG-OE1 3.23Å; P53-E122 WeakPolarHBondContact CG-OE2 3.42Å
54K69Low87.5Confident196 Ų19664 Ų6485%0.85233%0.33SS*.PPolyproline II helixtrans-54.1135.8-156.7-72.3-175.3177.7-179.80115.1T56K54-T56 PolarHBondContact O-N 3.02Å
55K68.1Low87.5Confident112 Ų11260.6 Ų60.649%0.48731%0.314SS..PPolyproline II helixtrans-61.9128.5170.3-147167.4173.91740109.7F92K55-F92 HydrophobicContact CB-CE1 3.94Å; K55-F92 HydrophobicContact CB-CE2 3.58Å; K55-F92 HydrophobicContact CB-CZ 3.11Å; K55-F92 HydrophobicContact CD-CE1 3.88Å; K55-F92 HydrophobicContact CD-CE2 4.26Å; K55-F92 HydrophobicContact CD-CZ 3.82Å; K55-F92 HydrophobicContact CG-CE1 3.7Å; K55-F92 HydrophobicContact CG-CE2 4.19Å; K55-F92 HydrophobicContact CG-CZ 3.43Å; K55-F92 VanDerWaalsContact CG-CZ 3.43Å; K55-F92 VanDerWaalsContact N-CZ 3.29Å
56T75.2Confident87.4Confident71 Ų7157.2 Ų57.244%0.43630%0.299SS..PPolyproline II helixtrans-97.7161159.468.20000109.5K54 S58 S59K54-T56 PolarHBondContact O-N 3.02Å; T56-S58 PolarHBondContact O-N 3.49Å; T56-S58 VanDerWaalsContact O-N 3.11Å; T56-S59 PolarHBondContact N-OG 2.99Å; T56-S59 VanDerWaalsContact O-CB 3.31Å; T56-S59 WeakPolarHBondContact O-CB 3.33Å; T56-S59 PolarHBondContact O-N 3.34Å; T56-S59 PolarHBondContact O-OG 2.91Å; T56-S59 PolarHBondContact OG1-N 3.29Å; T56-S59 PolarHBondContact OG1-OG 3.46Å
57V75Confident87.1Confident158 Ų15859.8 Ų59.896%0.95833%0.326SS*.THydrogen-bonded Turntrans-56-28.7176.1179.50000111.7
58S80.7Confident86.9Confident83 Ų8369.4 Ų69.458%0.5836%0.358SS*.THydrogen-bonded Turntrans-95.87179.2-50.70000114.2T56 P114T56-S58 PolarHBondContact O-N 3.49Å; T56-S58 VanDerWaalsContact O-N 3.11Å; S58-P114 WeakPolarHBondContact O-CD 3.3Å
59S87.6Confident86.8Confident18 Ų1873.7 Ų73.713%0.12639%0.388CS..  trans-76.1131.8177.3-63.50000111.2T56 S112T56-S59 PolarHBondContact N-OG 2.99Å; T56-S59 VanDerWaalsContact O-CB 3.31Å; T56-S59 WeakPolarHBondContact O-CB 3.33Å; T56-S59 PolarHBondContact O-N 3.34Å; T56-S59 PolarHBondContact O-OG 2.91Å; T56-S59 PolarHBondContact OG1-N 3.29Å; T56-S59 PolarHBondContact OG1-OG 3.46Å; S59-S112 CarbonylContact C-O 3.58Å; S59-S112 WeakPolarHBondContact CA-O 3.04Å
60R91.5Very high86.8Confident110 Ų11076.4 Ų76.442%0.41540%0.402SS..EExtended strand (participates in β ladder)trans-101.6125.9171.3167.6-175.4179.81632.7109.2E62 Y75 V111 S112R60-E62 HydrophobicContact CG-CG 4.45Å; R60-E62 IonicContact CZ-OE1 3.23Å; R60-E62 IonicContact NE-OE1 3.22Å; R60-E62 PolarHBondContact NE-OE1 3.32Å; R60-E62 IonicContact NH2-OE1 3.84Å; R60-E62 PolarHBondContact NH2-OE1 3.46Å; R60-Y75 VanDerWaalsContact NH2-CZ 3.33Å; R60-Y75 PolarHBondContact NH2-OH 3.44Å; R60-V111 WeakPolarHBondContact O-CA 3.47Å; R60-S112 WeakPolarHBondContact CB-OG 3.43Å; R60-S112 PolarHBondContact N-O 2.81Å; R60-S112 PolarHBondContact O-N 2.67Å; R60-S112 PolarHBondContact O-OG 2.82Å
61L92.9Very high87Confident13 Ų1378.4 Ų78.47%0.06842%0.416CS..EExtended strand (participates in β ladder)trans-105.1134.9177171.965.9000110.3Y74 M89 F92 C109 E110 V111L61-Y74 HydrophobicContact CB-CE1 4.44Å; L61-Y74 HydrophobicContact CD2-CE1 4.35Å; L61-Y74 HydrophobicContact CG-CD1 4.31Å; L61-Y74 HydrophobicContact CG-CE1 4.36Å; L61-Y74 WeakPolarHBondContact O-CD1 3.35Å; L61-M89 HydrophobicContact CD2-CE 3.54Å; L61-F92 HydrophobicContact CD1-CD1 4.17Å; L61-F92 HydrophobicContact CD2-CD1 3.99Å; L61-C109 HydrophobicContact CD1-CB 4.41Å; L61-E110 CarbonylContact C-O 3.44Å; L61-E110 WeakPolarHBondContact CA-O 3.39Å; L61-V111 HydrophobicContact CD1-CG2 3.75Å
62E95.3Very high87.5Confident19 Ų1977.5 Ų77.59%0.08941%0.412CS..EExtended strand (participates in β ladder)trans-129.9141.1171-57.2-171.9166.400110.5R60 K64 Y74 Y75 C109 E110R60-E62 HydrophobicContact CG-CG 4.45Å; R60-E62 IonicContact CZ-OE1 3.23Å; R60-E62 IonicContact NE-OE1 3.22Å; R60-E62 PolarHBondContact NE-OE1 3.32Å; R60-E62 IonicContact NH2-OE1 3.84Å; R60-E62 PolarHBondContact NH2-OE1 3.46Å; E62-K64 VanDerWaalsContact OE2-CE 3.24Å; E62-K64 WeakPolarHBondContact OE2-CE 3.42Å; E62-K64 IonicContact OE2-NZ 3.73Å; E62-K64 PolarHBondContact OE2-NZ 3.47Å; E62-Y74 WeakPolarHBondContact CA-O 3.46Å; E62-Y75 HydrophobicContact CG-CD2 4.25Å; E62-Y75 VanDerWaalsContact OE1-CD2 3.32Å; E62-Y75 WeakPolarHBondContact OE1-CD2 3.32Å; E62-Y75 WeakPolarHBondContact OE1-CE2 3.31Å; E62-C109 CarbonylContact O-C 3.56Å; E62-C109 WeakPolarHBondContact O-CA 3.3Å; E62-E110 HydrophobicContact CB-CB 4.44Å; E62-E110 PolarHBondContact N-O 3.12Å; E62-E110 PolarHBondContact O-N 3.43Å
63W97.2Very high88.3Confident1 Ų176.8 Ų76.80%0.00441%0.407CS..EExtended strand (participates in β ladder)trans-116.4134.4167.6-82.388.6000109.8L48 C50 V73 Y74 F92 I94 C109 V126L48-W63 HydrophobicContact CB-CH2 3.81Å; L48-W63 HydrophobicContact CB-CZ3 4.12Å; L48-W63 HydrophobicContact CD1-CZ3 4.46Å; C50-W63 HydrophobicContact CB-CH2 4.42Å; C50-W63 HydrophobicContact CB-CZ2 3.79Å; W63-V73 HydrophobicContact CB-CB 4.03Å; W63-V73 HydrophobicContact CB-CG1 4.47Å; W63-V73 PolarHBondContact O-N 3.34Å; W63-Y74 PolarHBondContact N-O 3.12Å; W63-Y74 PolarHBondContact O-N 3.01Å; W63-Y74 VanDerWaalsContact O-N 3.1Å; W63-F92 WeakPolarHBondContact CZ2-O 3.38Å; W63-F92 PolarHBondContact NE1-O 2.96Å; W63-I94 HydrophobicContact CD2-CG2 4.03Å; W63-I94 HydrophobicContact CE3-CG2 4.23Å; W63-I94 HydrophobicContact CH2-CG2 4.39Å; W63-I94 HydrophobicContact CZ2-CG2 4.18Å; W63-I94 HydrophobicContact CZ3-CG2 4.41Å; W63-C109 HydrophobicContact CD2-CB 3.79Å; W63-C109 HydrophobicContact CE3-CB 4.03Å; W63-C109 HydrophobicContact CG-CB 4.43Å; W63-C109 HydrophobicContact CH2-CB 3.94Å; W63-C109 HydrophobicContact CZ2-CB 3.7Å; W63-C109 HydrophobicContact CZ3-CB 4.09Å; W63-V126 HydrophobicContact CH2-CG1 3.89Å; W63-V126 HydrophobicContact CZ3-CG1 3.67Å
64K97.4Very high89.9Confident24 Ų2474.8 Ų74.810%0.10439%0.39CS..EExtended strand (participates in β ladder)trans-128.2136.3-179.2-70.1166.6-176.3161.70109.9E62 L66 V70 S71 F72 Y107 R108 E110E62-K64 VanDerWaalsContact OE2-CE 3.24Å; E62-K64 WeakPolarHBondContact OE2-CE 3.42Å; E62-K64 IonicContact OE2-NZ 3.73Å; E62-K64 PolarHBondContact OE2-NZ 3.47Å; K64-L66 HydrophobicContact CB-CD2 4.45Å; K64-V70 HydrophobicContact CB-CG1 3.77Å; K64-V70 HydrophobicContact CD-CG1 4.02Å; K64-V70 HydrophobicContact CG-CG1 4.05Å; K64-S71 CarbonylContact C-O 3.59Å; K64-S71 VanDerWaalsContact CA-O 3.27Å; K64-S71 WeakPolarHBondContact CA-O 3.22Å; K64-F72 HydrophobicContact CD-CE1 4.27Å; K64-F72 HydrophobicContact CG-CD1 3.95Å; K64-F72 HydrophobicContact CG-CE1 4.2Å; K64-Y107 CarbonylContact O-C 3.39Å; K64-Y107 VanDerWaalsContact O-CA 3.29Å; K64-Y107 WeakPolarHBondContact O-CA 3.45Å; K64-R108 PolarHBondContact N-O 3.49Å; K64-R108 PolarHBondContact O-N 3Å; K64-E110 WeakPolarHBondContact CD-OE1 3.45Å; K64-E110 VanDerWaalsContact NZ-CD 3.34Å; K64-E110 IonicContact NZ-OE1 2.75Å; K64-E110 PolarHBondContact NZ-OE1 2.97Å; K64-E110 IonicContact NZ-OE2 2.73Å; K64-E110 PolarHBondContact NZ-OE2 3.5Å
65K97.7Very high91.2Very high44 Ų4468.2 Ų68.219%0.19136%0.361CS..EExtended strand (participates in β ladder)trans-88.8124.2167.1-167.6-178.1-170.6-151.10108.2V70 S71 V73 S102 A104 Y107K65-V70 WeakPolarHBondContact O-CA 3.47Å; K65-S71 PolarHBondContact N-O 3.2Å; K65-S71 PolarHBondContact O-N 3.22Å; K65-S71 VanDerWaalsContact O-N 3.11Å; K65-V73 HydrophobicContact CB-CG2 3.83Å; K65-S102 PolarHBondContact NZ-O 3.17Å; K65-A104 VanDerWaalsContact CE-O 3.29Å; K65-A104 WeakPolarHBondContact CE-O 3.35Å; K65-A104 PolarHBondContact NZ-O 2.84Å; K65-Y107 HydrophobicContact CB-CD1 4Å; K65-Y107 HydrophobicContact CB-CE1 3.74Å; K65-Y107 HydrophobicContact CD-CE1 4.06Å; K65-Y107 WeakPolarHBondContact CE-OH 3.47Å; K65-Y107 HydrophobicContact CG-CD1 4.13Å; K65-Y107 HydrophobicContact CG-CE1 3.68Å; K65-Y107 HydrophobicContact CG-CE2 4.24Å
66L96.3Very high92.4Very high40 Ų4069.2 Ų69.221%0.20937%0.367CS..EExtended strand (participates in β ladder)trans-89127.1178-49.4-170.7000108.7K64 V70 K106 R108K64-L66 HydrophobicContact CB-CD2 4.45Å; L66-V70 HydrophobicContact CD2-CG1 4.16Å; L66-V70 HydrophobicContact CD2-CG2 4.21Å; L66-K106 WeakPolarHBondContact CA-O 3.44Å; L66-K106 HydrophobicContact CB-CB 4.27Å; L66-K106 WeakPolarHBondContact CB-O 3.22Å; L66-K106 HydrophobicContact CD1-CB 4.46Å; L66-K106 HydrophobicContact CD1-CD 3.87Å; L66-K106 HydrophobicContact CD1-CG 3.87Å; L66-K106 HydrophobicContact CG-CG 4.42Å; L66-K106 PolarHBondContact N-O 3.1Å; L66-R108 HydrophobicContact CD1-CB 4.15Å; L66-R108 HydrophobicContact CD2-CB 4.03Å; L66-R108 HydrophobicContact CG-CB 4.22Å
67G91.8Very high93.2Very high59 Ų5974 Ų7461%0.60839%0.385SS*.SBendtrans-154.5-150.2177.600000109.8S69G67-S69 VanDerWaalsContact C-N 3.26Å; G67-S69 PolarHBondContact O-N 3.4Å
68R93Very high94.2Very high270 Ų27069.5 Ų69.5100%1.01936%0.357SS*.SBendtrans-60.1-40.5169.9-69-177-177.5167.90.9111.6
69S94.2Very high95Very high91 Ų9166.6 Ų66.664%0.63634%0.335SS*.SBendtrans-118.4142.3168.554.50000108.4G67G67-S69 VanDerWaalsContact C-N 3.26Å; G67-S69 PolarHBondContact O-N 3.4Å
70V95.8Very high95.5Very high84 Ų8468.6 Ų68.651%0.50934%0.342SS..  trans-78.6124173.5-178.40000108.5K64 K65 L66K64-V70 HydrophobicContact CB-CG1 3.77Å; K64-V70 HydrophobicContact CD-CG1 4.02Å; K64-V70 HydrophobicContact CG-CG1 4.05Å; K65-V70 WeakPolarHBondContact O-CA 3.47Å; L66-V70 HydrophobicContact CD2-CG1 4.16Å; L66-V70 HydrophobicContact CD2-CG2 4.21Å
71S96.1Very high95.6Very high54 Ų5466.4 Ų66.438%0.37835%0.354SS..EExtended strand (participates in β ladder)trans-111.8143.1174.7590000110.9K64 K65K64-S71 CarbonylContact C-O 3.59Å; K64-S71 VanDerWaalsContact CA-O 3.27Å; K64-S71 WeakPolarHBondContact CA-O 3.22Å; K65-S71 PolarHBondContact N-O 3.2Å; K65-S71 PolarHBondContact O-N 3.22Å; K65-S71 VanDerWaalsContact O-N 3.11Å
72F97.5Very high95.7Very high88 Ų8870 Ų7039%0.38637%0.373SS..EExtended strand (participates in β ladder)trans-73.2135.5171.5-70.3-78.1000110.1K64 Y75 Q80K64-F72 HydrophobicContact CD-CE1 4.27Å; K64-F72 HydrophobicContact CG-CD1 3.95Å; K64-F72 HydrophobicContact CG-CE1 4.2Å; F72-Y75 AromaticContact CD1-CD2 3.6Å; F72-Y75 HydrophobicContact CD1-CD2 3.6Å; F72-Y75 HydrophobicContact CD1-CE2 4.47Å; F72-Y75 AromaticContact CD1-CG 3.85Å; F72-Y75 HydrophobicContact CD1-CG 3.85Å; F72-Y75 AromaticContact CE1-CD2 3.27Å; F72-Y75 HydrophobicContact CE1-CD2 3.27Å; F72-Y75 AromaticContact CE1-CE2 3.76Å; F72-Y75 HydrophobicContact CE1-CE2 3.76Å; F72-Y75 AromaticContact CE1-CG 3.96Å; F72-Y75 HydrophobicContact CE1-CG 3.96Å; F72-Y75 HydrophobicContact CE2-CD2 4.49Å; F72-Y75 HydrophobicContact CG-CD2 4.31Å; F72-Y75 HydrophobicContact CG-CG 4.17Å; F72-Y75 AromaticContact CZ-CD2 3.79Å; F72-Y75 HydrophobicContact CZ-CD2 3.79Å; F72-Y75 AromaticContact CZ-CE2 3.85Å; F72-Y75 HydrophobicContact CZ-CE2 3.85Å; F72-Y75 HydrophobicContact CZ-CG 4.42Å; F72-Q80 HydrophobicContact CB-CB 4.27Å; F72-Q80 HydrophobicContact CB-CG 3.97Å; F72-Q80 WeakPolarHBondContact O-CB 3.36Å
73V97.5Very high95.7Very high0 Ų069.5 Ų69.50%037%0.371CS..EExtended strand (participates in β ladder)trans-104.6-42.9171.5179.20000109W63 K65 L79 Q80 F83 I94 Y107W63-V73 HydrophobicContact CB-CB 4.03Å; W63-V73 HydrophobicContact CB-CG1 4.47Å; W63-V73 PolarHBondContact O-N 3.34Å; K65-V73 HydrophobicContact CB-CG2 3.83Å; V73-L79 WeakPolarHBondContact O-CA 3.32Å; V73-Q80 PolarHBondContact O-N 3.48Å; V73-F83 HydrophobicContact CB-CD2 4.36Å; V73-F83 HydrophobicContact CG1-CB 4.24Å; V73-F83 HydrophobicContact CG1-CD1 4.12Å; V73-F83 HydrophobicContact CG1-CD2 3.81Å; V73-F83 HydrophobicContact CG1-CE1 4.47Å; V73-F83 HydrophobicContact CG1-CE2 4.18Å; V73-F83 HydrophobicContact CG1-CG 3.78Å; V73-F83 HydrophobicContact CG1-CZ 4.5Å; V73-F83 HydrophobicContact CG2-CD2 4.2Å; V73-F83 HydrophobicContact CG2-CE2 3.94Å; V73-F83 HydrophobicContact CG2-CZ 4.46Å; V73-I94 HydrophobicContact CG1-CD1 3.31Å; V73-Y107 HydrophobicContact CG2-CD1 4.06Å; V73-Y107 HydrophobicContact CG2-CE1 3.86Å
74Y97.5Very high95.6Very high35 Ų3576 Ų7614%0.13740%0.399CS..EExtended strand (participates in β ladder)trans-135.5123.6172.9-176.4-103.6000109.6L61 E62 W63 Q77 T78 L79 M89L61-Y74 HydrophobicContact CB-CE1 4.44Å; L61-Y74 HydrophobicContact CD2-CE1 4.35Å; L61-Y74 HydrophobicContact CG-CD1 4.31Å; L61-Y74 HydrophobicContact CG-CE1 4.36Å; L61-Y74 WeakPolarHBondContact O-CD1 3.35Å; E62-Y74 WeakPolarHBondContact CA-O 3.46Å; W63-Y74 PolarHBondContact N-O 3.12Å; W63-Y74 PolarHBondContact O-N 3.01Å; W63-Y74 VanDerWaalsContact O-N 3.1Å; Y74-Q77 VanDerWaalsContact CE2-C 3.43Å; Y74-Q77 VanDerWaalsContact CZ-CA 3.5Å; Y74-Q77 VanDerWaalsContact OH-CA 3.27Å; Y74-Q77 WeakPolarHBondContact OH-CA 3.36Å; Y74-T78 WeakPolarHBondContact CA-O 3.38Å; Y74-T78 WeakPolarHBondContact CD2-O 3.16Å; Y74-L79 HydrophobicContact CD2-CD2 4.06Å; Y74-L79 HydrophobicContact CD2-CG 4.16Å; Y74-M89 HydrophobicContact CD1-CE 4.32Å; Y74-M89 HydrophobicContact CD1-SD 4.37Å; Y74-M89 HydrophobicContact CD2-CG 3.58Å; Y74-M89 HydrophobicContact CD2-SD 3.78Å; Y74-M89 HydrophobicContact CE2-CG 3.44Å; Y74-M89 VanDerWaalsContact CE2-CG 3.44Å; Y74-M89 HydrophobicContact CE2-SD 4.21Å; Y74-M89 HydrophobicContact CG-CE 4.38Å; Y74-M89 HydrophobicContact CG-CG 4.19Å; Y74-M89 HydrophobicContact CG-SD 3.84Å
75Y96.7Very high95.5Very high59 Ų5981.6 Ų81.623%0.23143%0.43CS..EExtended strand (participates in β ladder)trans-153.1141.2-176.5-179.9-106.2000110R60 E62 F72 Q77 T78 Q80R60-Y75 VanDerWaalsContact NH2-CZ 3.33Å; R60-Y75 PolarHBondContact NH2-OH 3.44Å; E62-Y75 HydrophobicContact CG-CD2 4.25Å; E62-Y75 VanDerWaalsContact OE1-CD2 3.32Å; E62-Y75 WeakPolarHBondContact OE1-CD2 3.32Å; E62-Y75 WeakPolarHBondContact OE1-CE2 3.31Å; F72-Y75 AromaticContact CD1-CD2 3.6Å; F72-Y75 HydrophobicContact CD1-CD2 3.6Å; F72-Y75 HydrophobicContact CD1-CE2 4.47Å; F72-Y75 AromaticContact CD1-CG 3.85Å; F72-Y75 HydrophobicContact CD1-CG 3.85Å; F72-Y75 AromaticContact CE1-CD2 3.27Å; F72-Y75 HydrophobicContact CE1-CD2 3.27Å; F72-Y75 AromaticContact CE1-CE2 3.76Å; F72-Y75 HydrophobicContact CE1-CE2 3.76Å; F72-Y75 AromaticContact CE1-CG 3.96Å; F72-Y75 HydrophobicContact CE1-CG 3.96Å; F72-Y75 HydrophobicContact CE2-CD2 4.49Å; F72-Y75 HydrophobicContact CG-CD2 4.31Å; F72-Y75 HydrophobicContact CG-CG 4.17Å; F72-Y75 AromaticContact CZ-CD2 3.79Å; F72-Y75 HydrophobicContact CZ-CD2 3.79Å; F72-Y75 AromaticContact CZ-CE2 3.85Å; F72-Y75 HydrophobicContact CZ-CE2 3.85Å; F72-Y75 HydrophobicContact CZ-CG 4.42Å; Y75-Q77 VanDerWaalsContact C-N 3.27Å; Y75-Q77 PolarHBondContact O-N 2.91Å; Y75-T78 PolarHBondContact N-O 2.6Å; Y75-T78 VanDerWaalsContact O-CG2 3.27Å; Y75-T78 WeakPolarHBondContact O-CG2 3.32Å; Y75-T78 PolarHBondContact O-N 2.83Å; Y75-T78 VanDerWaalsContact O-N 3.11Å; Y75-Q80 PolarHBondContact O-NE2 3.28Å
76Q93.3Very high95.4Very high133 Ų13382.2 Ų82.262%0.62143%0.431SS*.THydrogen-bonded Turntrans50.645.8-177.3-74.1175.8-21.500113.2T78Q76-T78 PolarHBondContact O-N 2.85Å; Q76-T78 VanDerWaalsContact O-N 3.12Å
77Q92Very high95.5Very high172 Ų17280.9 Ų80.980%0.80443%0.426SS*.THydrogen-bonded Turntrans6314.5178.6-54.1174.838.600115.2Y74 Y75Y74-Q77 VanDerWaalsContact CE2-C 3.43Å; Y74-Q77 VanDerWaalsContact CZ-CA 3.5Å; Y74-Q77 VanDerWaalsContact OH-CA 3.27Å; Y74-Q77 WeakPolarHBondContact OH-CA 3.36Å; Y75-Q77 VanDerWaalsContact C-N 3.27Å; Y75-Q77 PolarHBondContact O-N 2.91Å
78T96.4Very high95.8Very high62 Ų6281 Ų8138%0.3841%0.411SS..EExtended strand (participates in β ladder)trans-133.8147.8179.2-175.10000111.5Y74 Y75 Q76 Q80Y74-T78 WeakPolarHBondContact CA-O 3.38Å; Y74-T78 WeakPolarHBondContact CD2-O 3.16Å; Y75-T78 PolarHBondContact N-O 2.6Å; Y75-T78 VanDerWaalsContact O-CG2 3.27Å; Y75-T78 WeakPolarHBondContact O-CG2 3.32Å; Y75-T78 PolarHBondContact O-N 2.83Å; Y75-T78 VanDerWaalsContact O-N 3.11Å; Q76-T78 PolarHBondContact O-N 2.85Å; Q76-T78 VanDerWaalsContact O-N 3.12Å; T78-Q80 VanDerWaalsContact CG2-NE2 3.31Å
79L97.7Very high95.9Very high23 Ų2370.4 Ų70.412%0.1237%0.373CS..EExtended strand (participates in β ladder)trans-73.1142.6172.7-71.5163.3000109.9V73 Y74 K84 A87 M89 I94V73-L79 WeakPolarHBondContact O-CA 3.32Å; Y74-L79 HydrophobicContact CD2-CD2 4.06Å; Y74-L79 HydrophobicContact CD2-CG 4.16Å; L79-K84 HydrophobicContact CB-CB 4.4Å; L79-A87 VanDerWaalsContact CD1-C 3.47Å; L79-A87 HydrophobicContact CD1-CB 4.09Å; L79-A87 WeakPolarHBondContact CD1-O 3.41Å; L79-A87 HydrophobicContact CD2-CB 4.05Å; L79-M89 HydrophobicContact CD2-SD 4.32Å; L79-I94 HydrophobicContact CD2-CD1 3.88Å
80Q97.2Very high95.8Very high60 Ų6068.6 Ų68.628%0.2836%0.356SS..  trans-112.4155.7-172.5-61.6-64.5-22.400111F72 V73 Y75 T78 F83F72-Q80 HydrophobicContact CB-CB 4.27Å; F72-Q80 HydrophobicContact CB-CG 3.97Å; F72-Q80 WeakPolarHBondContact O-CB 3.36Å; V73-Q80 PolarHBondContact O-N 3.48Å; Y75-Q80 PolarHBondContact O-NE2 3.28Å; T78-Q80 VanDerWaalsContact CG2-NE2 3.31Å; Q80-F83 WeakPolarHBondContact O-CB 3.25Å; Q80-F83 PolarHBondContact O-N 3.44Å
81G94.7Very high95.5Very high63 Ų6370.6 Ų70.665%0.64936%0.364SS*.G310 helixtrans57.4-140.7176.500000113.6F83 K84G81-F83 VanDerWaalsContact C-N 3.27Å; G81-F83 PolarHBondContact O-N 2.95Å; G81-K84 WeakPolarHBondContact O-CB 3.14Å; G81-K84 PolarHBondContact O-N 2.95Å
82D93.5Very high95.3Very high88 Ų8869.5 Ų69.547%0.47135%0.352SS..G310 helixtrans-72.3-16.6-179.860.9-28.3000113.9K84 R86D82-K84 VanDerWaalsContact C-N 3.25Å; D82-K84 PolarHBondContact O-N 2.84Å; D82-R86 PolarHBondContact O-NE 2.77Å; D82-R86 IonicContact OD1-NH2 3.14Å; D82-R86 IonicContact OD2-CZ 3.03Å; D82-R86 IonicContact OD2-NH2 3.94Å; D82-R86 PolarHBondContact OD2-NH2 2.84Å
83F96.2Very high95.2Very high10 Ų1067.4 Ų67.44%0.04435%0.345CS..G310 helixtrans-68.5-22.4172.8-65.2-79000113V73 Q80 G81 N85 R86 A87 I96 Y107V73-F83 HydrophobicContact CB-CD2 4.36Å; V73-F83 HydrophobicContact CG1-CB 4.24Å; V73-F83 HydrophobicContact CG1-CD1 4.12Å; V73-F83 HydrophobicContact CG1-CD2 3.81Å; V73-F83 HydrophobicContact CG1-CE1 4.47Å; V73-F83 HydrophobicContact CG1-CE2 4.18Å; V73-F83 HydrophobicContact CG1-CG 3.78Å; V73-F83 HydrophobicContact CG1-CZ 4.5Å; V73-F83 HydrophobicContact CG2-CD2 4.2Å; V73-F83 HydrophobicContact CG2-CE2 3.94Å; V73-F83 HydrophobicContact CG2-CZ 4.46Å; Q80-F83 WeakPolarHBondContact O-CB 3.25Å; Q80-F83 PolarHBondContact O-N 3.44Å; G81-F83 VanDerWaalsContact C-N 3.27Å; G81-F83 PolarHBondContact O-N 2.95Å; F83-N85 PolarHBondContact O-N 3.17Å; F83-N85 VanDerWaalsContact O-N 3.09Å; F83-R86 PolarHBondContact O-N 2.8Å; F83-A87 HydrophobicContact CB-CB 4.05Å; F83-A87 HydrophobicContact CD1-CB 4.22Å; F83-A87 WeakPolarHBondContact O-CB 3.41Å; F83-A87 PolarHBondContact O-N 2.92Å; F83-I96 HydrophobicContact CD1-CD1 4.46Å; F83-I96 HydrophobicContact CD1-CG1 4.35Å; F83-I96 HydrophobicContact CD1-CG2 4.41Å; F83-I96 HydrophobicContact CE1-CD1 3.93Å; F83-I96 HydrophobicContact CE1-CG1 4.29Å; F83-I96 HydrophobicContact CE1-CG2 4.29Å; F83-Y107 HydrophobicContact CZ-CE1 4.24Å
84K95.9Very high95.1Very high136 Ų13667.4 Ų67.459%0.59135%0.345SS*.G310 helixtrans-53.7-34.2179.9-174177.9178.1-1780113.6L79 G81 D82L79-K84 HydrophobicContact CB-CB 4.4Å; G81-K84 WeakPolarHBondContact O-CB 3.14Å; G81-K84 PolarHBondContact O-N 2.95Å; D82-K84 VanDerWaalsContact C-N 3.25Å; D82-K84 PolarHBondContact O-N 2.84Å
85N94.8Very high95.1Very high143 Ų14369 Ų6977%0.76535%0.351SS*.G310 helixtrans-101.1-6.9-177.4-60.5-29.9000113.3F83F83-N85 PolarHBondContact O-N 3.17Å; F83-N85 VanDerWaalsContact O-N 3.09Å
86R96.2Very high95.2Very high56 Ų5666.2 Ų66.221%0.21134%0.34CS..THydrogen-bonded Turntrans-128.2-10.2-168-56.4-174.1-63.1112.8-4.7113.6D82 F83 K97 D103D82-R86 PolarHBondContact O-NE 2.77Å; D82-R86 IonicContact OD1-NH2 3.14Å; D82-R86 IonicContact OD2-CZ 3.03Å; D82-R86 IonicContact OD2-NH2 3.94Å; D82-R86 PolarHBondContact OD2-NH2 2.84Å; F83-R86 PolarHBondContact O-N 2.8Å; R86-K97 WeakPolarHBondContact O-CB 3.05Å; R86-K97 PolarHBondContact O-N 3.37Å; R86-D103 IonicContact CZ-OD1 3.04Å; R86-D103 IonicContact NH1-OD1 2.77Å; R86-D103 IonicContact NH1-OD2 3.89Å; R86-D103 PolarHBondContact NH1-OD2 3.45Å; R86-D103 IonicContact NH2-OD1 2.65Å; R86-D103 PolarHBondContact NH2-OD1 2.87Å; R86-D103 VanDerWaalsContact NH2-OD1 3.17Å
87A97.8Very high95.4Very high13 Ų1364 Ų6411%0.10733%0.329CS..EExtended strand (participates in β ladder)trans-123161.7-179.600000112.1L79 F83 I94 R95 I96L79-A87 VanDerWaalsContact CD1-C 3.47Å; L79-A87 HydrophobicContact CD1-CB 4.09Å; L79-A87 WeakPolarHBondContact CD1-O 3.41Å; L79-A87 HydrophobicContact CD2-CB 4.05Å; F83-A87 HydrophobicContact CB-CB 4.05Å; F83-A87 HydrophobicContact CD1-CB 4.22Å; F83-A87 WeakPolarHBondContact O-CB 3.41Å; F83-A87 PolarHBondContact O-N 2.92Å; A87-I94 HydrophobicContact CB-CD1 3.95Å; A87-I94 HydrophobicContact CB-CG1 4.03Å; A87-R95 CarbonylContact C-O 3.48Å; A87-R95 WeakPolarHBondContact CA-O 3.45Å; A87-R95 WeakPolarHBondContact CB-O 3.31Å; A87-I96 HydrophobicContact CB-CG1 4.33Å
88E97.1Very high95.7Very high61 Ų6160.8 Ų60.829%0.28532%0.317SS..EExtended strand (participates in β ladder)trans-143.7147.817263-169.6-160.900109.9R95 K97E88-R95 HydrophobicContact CG-CB 3.91Å; E88-R95 HydrophobicContact CG-CG 4.43Å; E88-R95 PolarHBondContact N-O 2.51Å; E88-R95 PolarHBondContact O-N 2.85Å; E88-R95 WeakPolarHBondContact OE1-CD 3.47Å; E88-R95 IonicContact OE1-CZ 2.65Å; E88-R95 IonicContact OE1-NE 3.37Å; E88-R95 IonicContact OE1-NH1 2.82Å; E88-R95 PolarHBondContact OE1-NH1 3.49Å; E88-K97 IonicContact OE1-NZ 3.86Å; E88-K97 WeakPolarHBondContact OE2-CE 3.18Å; E88-K97 IonicContact OE2-NZ 2.76Å; E88-K97 PolarHBondContact OE2-NZ 2.7Å
89M95.3Very high95.8Very high47 Ų4757.9 Ų57.923%0.23230%0.299CS..EExtended strand (participates in β ladder)trans-87.6134.2176.2-65.4-56.1-59.300110.2L61 Y74 L79 N93 I94L61-M89 HydrophobicContact CD2-CE 3.54Å; Y74-M89 HydrophobicContact CD1-CE 4.32Å; Y74-M89 HydrophobicContact CD1-SD 4.37Å; Y74-M89 HydrophobicContact CD2-CG 3.58Å; Y74-M89 HydrophobicContact CD2-SD 3.78Å; Y74-M89 HydrophobicContact CE2-CG 3.44Å; Y74-M89 VanDerWaalsContact CE2-CG 3.44Å; Y74-M89 HydrophobicContact CE2-SD 4.21Å; Y74-M89 HydrophobicContact CG-CE 4.38Å; Y74-M89 HydrophobicContact CG-CG 4.19Å; Y74-M89 HydrophobicContact CG-SD 3.84Å; L79-M89 HydrophobicContact CD2-SD 4.32Å; M89-N93 WeakPolarHBondContact CE-O 3.3Å; M89-I94 HydrophobicContact SD-CB 4Å; M89-I94 HydrophobicContact SD-CD1 4.37Å; M89-I94 HydrophobicContact SD-CG1 4.1Å
90I93.1Very high95.7Very high53 Ų5358.5 Ų58.527%0.27230%0.303SS..EExtended strand (participates in β ladder)trans-123.197.2172.5-52.5175.1000106.7F92 N93 R95I90-F92 PolarHBondContact O-N 3.47Å; I90-N93 PolarHBondContact N-O 3.08Å; I90-N93 WeakPolarHBondContact O-CA 3.43Å; I90-N93 WeakPolarHBondContact O-CB 3.36Å; I90-N93 PolarHBondContact O-N 2.96Å; I90-R95 HydrophobicContact CD1-CB 3.81Å; I90-R95 HydrophobicContact CG1-CB 4.41Å
91D90Very high95.7Very high127 Ų12761.7 Ų61.768%0.67931%0.313SS*.THydrogen-bonded Turntrans57.1-94.4-171.9-57.4-45.7000113.3
92F91.2Very high95.7Very high30 Ų3062.2 Ų62.213%0.13231%0.307CS..THydrogen-bonded Turntrans-109.4-12.7175.6-68.3-73.4000113.7C50 K55 L61 W63 I90 V111C50-F92 HydrophobicContact CB-CB 4.02Å; K55-F92 HydrophobicContact CB-CE1 3.94Å; K55-F92 HydrophobicContact CB-CE2 3.58Å; K55-F92 HydrophobicContact CB-CZ 3.11Å; K55-F92 HydrophobicContact CD-CE1 3.88Å; K55-F92 HydrophobicContact CD-CE2 4.26Å; K55-F92 HydrophobicContact CD-CZ 3.82Å; K55-F92 HydrophobicContact CG-CE1 3.7Å; K55-F92 HydrophobicContact CG-CE2 4.19Å; K55-F92 HydrophobicContact CG-CZ 3.43Å; K55-F92 VanDerWaalsContact CG-CZ 3.43Å; K55-F92 VanDerWaalsContact N-CZ 3.29Å; L61-F92 HydrophobicContact CD1-CD1 4.17Å; L61-F92 HydrophobicContact CD2-CD1 3.99Å; W63-F92 WeakPolarHBondContact CZ2-O 3.38Å; W63-F92 PolarHBondContact NE1-O 2.96Å; I90-F92 PolarHBondContact O-N 3.47Å; F92-V111 HydrophobicContact CD1-CG2 4.14Å; F92-V111 HydrophobicContact CE1-CG1 4.28Å; F92-V111 HydrophobicContact CE1-CG2 3.94Å
93N94.4Very high95.9Very high44 Ų4458.1 Ų58.124%0.23529%0.285CS..EExtended strand (participates in β ladder)trans-89.2153.8-175.3-51.3-28.4000109I47 L48 A49 C50 M89 I90I47-N93 HydrophobicContact CG2-CB 4.08Å; L48-N93 CarbonylContact O-C 3.58Å; L48-N93 WeakPolarHBondContact O-CA 3.38Å; L48-N93 WeakPolarHBondContact O-CB 3.34Å; A49-N93 VanDerWaalsContact CA-OD1 3.24Å; A49-N93 WeakPolarHBondContact CA-OD1 3.41Å; C50-N93 PolarHBondContact N-OD1 3.11Å; M89-N93 WeakPolarHBondContact CE-O 3.3Å; I90-N93 PolarHBondContact N-O 3.08Å; I90-N93 WeakPolarHBondContact O-CA 3.43Å; I90-N93 WeakPolarHBondContact O-CB 3.36Å; I90-N93 PolarHBondContact O-N 2.96Å
94I96.6Very high95.9Very high0 Ų059.4 Ų59.40%030%0.297CS..EExtended strand (participates in β ladder)trans-112.9123.2170.7-174.4172.2000109.2I47 L48 W63 V73 L79 A87 M89 I96I47-I94 WeakPolarHBondContact CA-O 3.42Å; L48-I94 HydrophobicContact CB-CG2 3.71Å; L48-I94 HydrophobicContact CD1-CG2 4.02Å; L48-I94 HydrophobicContact CG-CG2 4.1Å; L48-I94 PolarHBondContact N-O 3.43Å; L48-I94 PolarHBondContact O-N 3.01Å; W63-I94 HydrophobicContact CD2-CG2 4.03Å; W63-I94 HydrophobicContact CE3-CG2 4.23Å; W63-I94 HydrophobicContact CH2-CG2 4.39Å; W63-I94 HydrophobicContact CZ2-CG2 4.18Å; W63-I94 HydrophobicContact CZ3-CG2 4.41Å; V73-I94 HydrophobicContact CG1-CD1 3.31Å; L79-I94 HydrophobicContact CD2-CD1 3.88Å; A87-I94 HydrophobicContact CB-CD1 3.95Å; A87-I94 HydrophobicContact CB-CG1 4.03Å; M89-I94 HydrophobicContact SD-CB 4Å; M89-I94 HydrophobicContact SD-CD1 4.37Å; M89-I94 HydrophobicContact SD-CG1 4.1Å; I94-I96 HydrophobicContact CD1-CG1 4.41Å; I94-I96 HydrophobicContact CG1-CG1 4.2Å
95R98.1Very high96Very high69 Ų6954.1 Ų54.126%0.2628%0.281SS..EExtended strand (participates in β ladder)trans-93.7122.4168.7178.8-173.6-72.6162.1-11.2108.2E45 A46 I47 A87 E88 I90E45-R95 IonicContact OE2-NE 3.81Å; A46-R95 CarbonylContact O-C 3.58Å; A46-R95 WeakPolarHBondContact O-CA 3.33Å; I47-R95 HydrophobicContact CG1-CB 4.14Å; I47-R95 HydrophobicContact CG1-CG 4.06Å; A87-R95 CarbonylContact C-O 3.48Å; A87-R95 WeakPolarHBondContact CA-O 3.45Å; A87-R95 WeakPolarHBondContact CB-O 3.31Å; E88-R95 HydrophobicContact CG-CB 3.91Å; E88-R95 HydrophobicContact CG-CG 4.43Å; E88-R95 PolarHBondContact N-O 2.51Å; E88-R95 PolarHBondContact O-N 2.85Å; E88-R95 WeakPolarHBondContact OE1-CD 3.47Å; E88-R95 IonicContact OE1-CZ 2.65Å; E88-R95 IonicContact OE1-NE 3.37Å; E88-R95 IonicContact OE1-NH1 2.82Å; E88-R95 PolarHBondContact OE1-NH1 3.49Å; I90-R95 HydrophobicContact CD1-CB 3.81Å; I90-R95 HydrophobicContact CG1-CB 4.41Å
96I98.3Very high96.1Very high0 Ų050.8 Ų50.80%026%0.26CS..EExtended strand (participates in β ladder)trans-107.8123.1176-54.6165.4000107.3E45 A46 L48 F83 A87 I94 V99 L128E45-I96 CarbonylContact C-O 3.59Å; E45-I96 WeakPolarHBondContact CA-O 3.32Å; A46-I96 PolarHBondContact N-O 3.47Å; A46-I96 PolarHBondContact O-N 3.45Å; L48-I96 HydrophobicContact CD1-CD1 4.06Å; L48-I96 HydrophobicContact CG-CD1 4.47Å; F83-I96 HydrophobicContact CD1-CD1 4.46Å; F83-I96 HydrophobicContact CD1-CG1 4.35Å; F83-I96 HydrophobicContact CD1-CG2 4.41Å; F83-I96 HydrophobicContact CE1-CD1 3.93Å; F83-I96 HydrophobicContact CE1-CG1 4.29Å; F83-I96 HydrophobicContact CE1-CG2 4.29Å; A87-I96 HydrophobicContact CB-CG1 4.33Å; I94-I96 HydrophobicContact CD1-CG1 4.41Å; I94-I96 HydrophobicContact CG1-CG1 4.2Å; I96-V99 HydrophobicContact CB-CG2 4.06Å; I96-V99 HydrophobicContact CG2-CG2 3.86Å; I96-L128 HydrophobicContact CD1-CD2 4.36Å
97K97.8Very high96.2Very high88 Ų8848.1 Ų48.138%0.38325%0.25SC..SBendtrans-93.4149175.7-59.2175.9-175167.40109.4R86 E88 V99R86-K97 WeakPolarHBondContact O-CB 3.05Å; R86-K97 PolarHBondContact O-N 3.37Å; E88-K97 IonicContact OE1-NZ 3.86Å; E88-K97 WeakPolarHBondContact OE2-CE 3.18Å; E88-K97 IonicContact OE2-NZ 2.76Å; E88-K97 PolarHBondContact OE2-NZ 2.7Å; K97-V99 PolarHBondContact O-N 2.79Å
98N97.3Very high96.1Very high104 Ų10450.1 Ų50.156%0.55626%0.255SS*.SBendtrans50.257.5179.5-62-19000112Y43 Q44Y43-N98 PolarHBondContact O-OD1 3.29Å; Q44-N98 PolarHBondContact O-N 2.65Å
99V98.1Very high96Very high0 Ų047.2 Ų47.20%024%0.241CC..  trans-61.5135.8-179.7173.80000110.4Y43 Q44 A46 I96 K97 D103 L128 V130Y43-V99 PolarHBondContact N-O 2.85Å; Q44-V99 WeakPolarHBondContact O-CG2 3.33Å; Q44-V99 PolarHBondContact O-N 2.81Å; A46-V99 HydrophobicContact CB-CG2 3.76Å; I96-V99 HydrophobicContact CB-CG2 4.06Å; I96-V99 HydrophobicContact CG2-CG2 3.86Å; K97-V99 PolarHBondContact O-N 2.79Å; V99-D103 HydrophobicContact CG1-CB 4.18Å; V99-L128 HydrophobicContact CG1-CD2 4.24Å; V99-V130 HydrophobicContact CG1-CB 4.36Å; V99-V130 HydrophobicContact CG1-CG1 4.01Å; V99-V130 HydrophobicContact CG1-CG2 3.41Å; V99-V130 VanDerWaalsContact CG1-CG2 3.41Å
100T96.9Very high95.9Very high36 Ų3646 Ų4622%0.22124%0.235CC..  trans-114.5161.8177.267.80000110.6S102 D103T100-S102 PolarHBondContact O-N 3.03Å; T100-S102 PolarHBondContact OG1-N 3.4Å; T100-S102 PolarHBondContact OG1-OG 3.39Å; T100-D103 PolarHBondContact N-OD2 2.88Å; T100-D103 WeakPolarHBondContact O-CB 3.33Å; T100-D103 PolarHBondContact O-N 2.92Å; T100-D103 PolarHBondContact OG1-OD2 3.4Å
101R95.9Very high95.8Very high128 Ų12843.8 Ų43.848%0.48322%0.224SC..G310 helixtrans-54.3-25.3172.572.2-164.969.9115.64.1114.3E42 D103 A104 V132E42-R101 VanDerWaalsContact CD-NH2 3.27Å; E42-R101 IonicContact OE1-CZ 3.85Å; E42-R101 VanDerWaalsContact OE1-CZ 3.27Å; E42-R101 PolarHBondContact OE1-N 3.05Å; E42-R101 VanDerWaalsContact OE1-N 3.11Å; E42-R101 IonicContact OE1-NE 2.93Å; E42-R101 PolarHBondContact OE1-NE 3.08Å; E42-R101 IonicContact OE1-NH2 2.84Å; E42-R101 PolarHBondContact OE1-NH2 2.65Å; E42-R101 IonicContact OE2-CZ 2.76Å; E42-R101 IonicContact OE2-NH2 3.27Å; E42-R101 PolarHBondContact OE2-NH2 2.83Å; R101-D103 VanDerWaalsContact C-N 3.29Å; R101-D103 PolarHBondContact O-N 2.99Å; R101-A104 VanDerWaalsContact O-CB 3.3Å; R101-A104 WeakPolarHBondContact O-CB 3.42Å; R101-A104 PolarHBondContact O-N 3.4Å; R101-V132 HydrophobicContact CB-CG2 4.47Å
102S95.6Very high95.9Very high74 Ų7438.9 Ų38.952%0.51720%0.2SC..G310 helixtrans-72.9-22.117776.90000113.2K65 T100 A104K65-S102 PolarHBondContact NZ-O 3.17Å; T100-S102 PolarHBondContact O-N 3.03Å; T100-S102 PolarHBondContact OG1-N 3.4Å; T100-S102 PolarHBondContact OG1-OG 3.39Å; S102-A104 VanDerWaalsContact C-N 3.29Å
103D97Very high95.7Very high2 Ų238.2 Ų38.21%0.01120%0.2CC..G310 helixtrans-78.1-16175.9-59.6-56.1000111.5R86 V99 T100 R101 Y107 L128R86-D103 IonicContact CZ-OD1 3.04Å; R86-D103 IonicContact NH1-OD1 2.77Å; R86-D103 IonicContact NH1-OD2 3.89Å; R86-D103 PolarHBondContact NH1-OD2 3.45Å; R86-D103 IonicContact NH2-OD1 2.65Å; R86-D103 PolarHBondContact NH2-OD1 2.87Å; R86-D103 VanDerWaalsContact NH2-OD1 3.17Å; V99-D103 HydrophobicContact CG1-CB 4.18Å; T100-D103 PolarHBondContact N-OD2 2.88Å; T100-D103 WeakPolarHBondContact O-CB 3.33Å; T100-D103 PolarHBondContact O-N 2.92Å; T100-D103 PolarHBondContact OG1-OD2 3.4Å; R101-D103 VanDerWaalsContact C-N 3.29Å; R101-D103 PolarHBondContact O-N 2.99Å; D103-Y107 VanDerWaalsContact O-CE2 3.3Å; D103-Y107 WeakPolarHBondContact O-CE2 3.38Å; D103-Y107 PolarHBondContact O-OH 3.46Å; D103-L128 HydrophobicContact CB-CD2 4.35Å
104A97.4Very high95.2Very high36 Ų3640.4 Ų40.430%0.29822%0.216SC..  trans-56.9148.7175.400000112.1K65 R101 S102 L128 V130K65-A104 VanDerWaalsContact CE-O 3.29Å; K65-A104 WeakPolarHBondContact CE-O 3.35Å; K65-A104 PolarHBondContact NZ-O 2.84Å; R101-A104 VanDerWaalsContact O-CB 3.3Å; R101-A104 WeakPolarHBondContact O-CB 3.42Å; R101-A104 PolarHBondContact O-N 3.4Å; S102-A104 VanDerWaalsContact C-N 3.29Å; A104-L128 WeakPolarHBondContact CA-O 3.2Å; A104-V130 HydrophobicContact CB-CB 4.26Å; A104-V130 HydrophobicContact CB-CG2 3.84Å
105G96.9Very high94.6Very high25 Ų2543.1 Ų43.126%0.25824%0.235SC..EExtended strand (participates in β ladder)trans135.1-172.7177.400000113.8Y107 L128G105-Y107 WeakPolarHBondContact O-CD2 3.11Å; G105-L128 PolarHBondContact N-O 3.49Å; G105-L128 PolarHBondContact O-N 3.37Å
106K97.6Very high93.8Very high73 Ų7348.6 Ų48.632%0.31726%0.263SS..EExtended strand (participates in β ladder)trans-90.1136.2-180-174173.6-84.2-170.90110.2L66 V126L66-K106 WeakPolarHBondContact CA-O 3.44Å; L66-K106 HydrophobicContact CB-CB 4.27Å; L66-K106 WeakPolarHBondContact CB-O 3.22Å; L66-K106 HydrophobicContact CD1-CB 4.46Å; L66-K106 HydrophobicContact CD1-CD 3.87Å; L66-K106 HydrophobicContact CD1-CG 3.87Å; L66-K106 HydrophobicContact CG-CG 4.42Å; L66-K106 PolarHBondContact N-O 3.1Å; K106-V126 CarbonylContact C-O 3.59Å; K106-V126 WeakPolarHBondContact CA-O 3.39Å
107Y97.2Very high93Very high0 Ų056 Ų560%030%0.298CS..EExtended strand (participates in β ladder)trans-118.1150.7174.4-67.9-101.8000109L48 K64 K65 V73 F83 D103 G105 T125 V126 L128L48-Y107 HydrophobicContact CD1-CD1 4.09Å; L48-Y107 HydrophobicContact CD1-CD2 3.74Å; L48-Y107 HydrophobicContact CD1-CE1 4.44Å; L48-Y107 HydrophobicContact CD1-CE2 4.14Å; L48-Y107 HydrophobicContact CD1-CG 3.72Å; K64-Y107 CarbonylContact O-C 3.39Å; K64-Y107 VanDerWaalsContact O-CA 3.29Å; K64-Y107 WeakPolarHBondContact O-CA 3.45Å; K65-Y107 HydrophobicContact CB-CD1 4Å; K65-Y107 HydrophobicContact CB-CE1 3.74Å; K65-Y107 HydrophobicContact CD-CE1 4.06Å; K65-Y107 WeakPolarHBondContact CE-OH 3.47Å; K65-Y107 HydrophobicContact CG-CD1 4.13Å; K65-Y107 HydrophobicContact CG-CE1 3.68Å; K65-Y107 HydrophobicContact CG-CE2 4.24Å; V73-Y107 HydrophobicContact CG2-CD1 4.06Å; V73-Y107 HydrophobicContact CG2-CE1 3.86Å; F83-Y107 HydrophobicContact CZ-CE1 4.24Å; D103-Y107 VanDerWaalsContact O-CE2 3.3Å; D103-Y107 WeakPolarHBondContact O-CE2 3.38Å; D103-Y107 PolarHBondContact O-OH 3.46Å; G105-Y107 WeakPolarHBondContact O-CD2 3.11Å; Y107-T125 VanDerWaalsContact O-CA 3.29Å; Y107-T125 WeakPolarHBondContact O-CA 3.43Å; Y107-V126 PolarHBondContact N-O 3.32Å; Y107-V126 PolarHBondContact O-N 3.16Å; Y107-L128 HydrophobicContact CD2-CB 4.27Å; Y107-L128 HydrophobicContact CE2-CB 3.97Å; Y107-L128 HydrophobicContact CE2-CD2 4.27Å
108R95.7Very high92.1Very high56 Ų5653.8 Ų53.821%0.21130%0.3CS..EExtended strand (participates in β ladder)trans-128127.4174.3-171.817065.4-136.12.5109.4K64 L66 E110 E123 D124 T125K64-R108 PolarHBondContact N-O 3.49Å; K64-R108 PolarHBondContact O-N 3Å; L66-R108 HydrophobicContact CD1-CB 4.15Å; L66-R108 HydrophobicContact CD2-CB 4.03Å; L66-R108 HydrophobicContact CG-CB 4.22Å; R108-E110 HydrophobicContact CG-CG 4.23Å; R108-E110 IonicContact CZ-OE1 3.17Å; R108-E110 VanDerWaalsContact CZ-OE1 3.22Å; R108-E110 IonicContact NE-OE1 3.54Å; R108-E110 PolarHBondContact NE-OE1 3.38Å; R108-E110 IonicContact NH2-OE1 3.63Å; R108-E110 PolarHBondContact NH2-OE1 2.77Å; R108-E123 WeakPolarHBondContact CD-OE2 3.14Å; R108-E123 HydrophobicContact CG-CB 4.31Å; R108-E123 IonicContact NE-OE2 3.93Å; R108-D124 VanDerWaalsContact CA-O 3.31Å; R108-D124 WeakPolarHBondContact CA-O 3.45Å; R108-D124 WeakPolarHBondContact CG-O 3.37Å; R108-T125 HydrophobicContact CB-CG2 4.2Å; R108-T125 HydrophobicContact CG-CG2 3.96Å
109C95.1Very high91.3Very high0 Ų056.7 Ų56.70%031%0.31CS..EExtended strand (participates in β ladder)trans-94.9141.3165.166.60000109.1C50 L61 E62 W63 E123 D124C50-C109 VanDerWaalsContact CA-SG 3.57Å; C50-C109 HydrophobicContact CB-CB 3.73Å; C50-C109 WeakPolarHBondContact CB-SG 3.49Å; C50-C109 WeakPolarHBondContact SG-CB 3.49Å; C50-C109 CovalentContact SG-SG 2.03Å; C50-C109 PolarHBondContact SG-SG 2.91Å; L61-C109 HydrophobicContact CD1-CB 4.41Å; E62-C109 CarbonylContact O-C 3.56Å; E62-C109 WeakPolarHBondContact O-CA 3.3Å; W63-C109 HydrophobicContact CD2-CB 3.79Å; W63-C109 HydrophobicContact CE3-CB 4.03Å; W63-C109 HydrophobicContact CG-CB 4.43Å; W63-C109 HydrophobicContact CH2-CB 3.94Å; W63-C109 HydrophobicContact CZ2-CB 3.7Å; W63-C109 HydrophobicContact CZ3-CB 4.09Å; C109-E123 WeakPolarHBondContact O-CA 3.19Å; C109-E123 WeakPolarHBondContact O-CB 3.44Å; C109-D124 PolarHBondContact N-O 3.26Å; C109-D124 PolarHBondContact O-N 2.88Å
110E93.4Very high90.8Very high22 Ų2260.2 Ų60.210%0.10333%0.329CS..EExtended strand (participates in β ladder)trans-130121.7178-71.5172.7-153.600108.1L61 E62 K64 R108 L121 E122 E123L61-E110 CarbonylContact C-O 3.44Å; L61-E110 WeakPolarHBondContact CA-O 3.39Å; E62-E110 HydrophobicContact CB-CB 4.44Å; E62-E110 PolarHBondContact N-O 3.12Å; E62-E110 PolarHBondContact O-N 3.43Å; K64-E110 WeakPolarHBondContact CD-OE1 3.45Å; K64-E110 VanDerWaalsContact NZ-CD 3.34Å; K64-E110 IonicContact NZ-OE1 2.75Å; K64-E110 PolarHBondContact NZ-OE1 2.97Å; K64-E110 IonicContact NZ-OE2 2.73Å; K64-E110 PolarHBondContact NZ-OE2 3.5Å; R108-E110 HydrophobicContact CG-CG 4.23Å; R108-E110 IonicContact CZ-OE1 3.17Å; R108-E110 VanDerWaalsContact CZ-OE1 3.22Å; R108-E110 IonicContact NE-OE1 3.54Å; R108-E110 PolarHBondContact NE-OE1 3.38Å; R108-E110 IonicContact NH2-OE1 3.63Å; R108-E110 PolarHBondContact NH2-OE1 2.77Å; E110-L121 HydrophobicContact CB-CD1 4.08Å; E110-E122 CarbonylContact C-O 3.55Å; E110-E122 WeakPolarHBondContact CA-O 3.47Å; E110-E123 HydrophobicContact CG-CB 4.11Å
111V92.1Very high90.3Very high5 Ų563.1 Ų63.13%0.0334%0.343CS..EExtended strand (participates in β ladder)trans-114.2113.1176.4-177.60000108.2T52 R60 L61 F92 E122T52-V111 HydrophobicContact CG2-CG2 4.49Å; T52-V111 WeakPolarHBondContact OG1-CG2 3.14Å; R60-V111 WeakPolarHBondContact O-CA 3.47Å; L61-V111 HydrophobicContact CD1-CG2 3.75Å; F92-V111 HydrophobicContact CD1-CG2 4.14Å; F92-V111 HydrophobicContact CE1-CG1 4.28Å; F92-V111 HydrophobicContact CE1-CG2 3.94Å; V111-E122 PolarHBondContact N-O 3.49Å; V111-E122 PolarHBondContact O-N 3.04Å
112S90.5Very high90Very high25 Ų2559.9 Ų59.918%0.17533%0.333CS..EExtended strand (participates in β ladder)trans-106.5127.1175.463.40000110.2S59 R60 N120S59-S112 CarbonylContact C-O 3.58Å; S59-S112 WeakPolarHBondContact CA-O 3.04Å; R60-S112 WeakPolarHBondContact CB-OG 3.43Å; R60-S112 PolarHBondContact N-O 2.81Å; R60-S112 PolarHBondContact O-N 2.67Å; R60-S112 PolarHBondContact O-OG 2.82Å; S112-N120 CarbonylContact C-O 3.52Å; S112-N120 VanDerWaalsContact CA-O 3.28Å; S112-N120 WeakPolarHBondContact CA-O 3.32Å
113A88Confident89.8Confident16 Ų1660.3 Ų60.313%0.13233%0.327CS..EExtended strand (participates in β ladder)trans-126143.4176.300000110.8S115 N120A113-S115 PolarHBondContact O-N 2.82Å; A113-N120 PolarHBondContact N-O 2.94Å; A113-N120 PolarHBondContact O-N 3.46Å
114P84.7Confident89.6Confident90 Ų9060.6 Ų60.658%0.58433%0.329SS*.EExtended strand (participates in β ladder)trans-59.4136.1168.4-19.931.7000110.5S58S58-P114 WeakPolarHBondContact O-CD 3.3Å
115S82.9Confident89.5Confident56 Ų5660.6 Ų60.639%0.39233%0.325SS..EExtended strand (participates in β ladder)trans-128.8160.4174.4-1780000109.4A113 Q117 G118A113-S115 PolarHBondContact O-N 2.82Å; S115-Q117 PolarHBondContact O-N 2.81Å; S115-Q117 VanDerWaalsContact O-N 3.13Å; S115-Q117 PolarHBondContact OG-OE1 3.18Å; S115-G118 PolarHBondContact N-O 3.28Å; S115-G118 PolarHBondContact O-N 3.03Å
116E80.9Confident89.5Confident184 Ų18459.4 Ų59.486%0.8631%0.313SS*.THydrogen-bonded Turntrans-55.2-30.7175-66.5-177.3172.800112.2
117Q81.2Confident89.4Confident156 Ų15657 Ų5773%0.72930%0.304SS*.THydrogen-bonded Turntrans-95.49.9179.3-61.276.32600113.9S115S115-Q117 PolarHBondContact O-N 2.81Å; S115-Q117 VanDerWaalsContact O-N 3.13Å; S115-Q117 PolarHBondContact OG-OE1 3.18Å
118G79.6Confident89.5Confident41 Ų4157.1 Ų57.142%0.42331%0.305SS..EExtended strand (participates in β ladder)trans127.9-118178.400000113.3S115S115-G118 PolarHBondContact N-O 3.28Å; S115-G118 PolarHBondContact O-N 3.03Å
119Q81.1Confident89.6Confident165 Ų16558.7 Ų58.777%0.77132%0.315SS*.EExtended strand (participates in β ladder)trans-116.4126.5174.8-68.1-172.6-2.300109.8
120N86.3Confident89.8Confident74 Ų7458.9 Ų58.940%0.39632%0.316SS..EExtended strand (participates in β ladder)trans-85.9128.7165.5-173.731.6000108.2S112 A113 E122S112-N120 CarbonylContact C-O 3.52Å; S112-N120 VanDerWaalsContact CA-O 3.28Å; S112-N120 WeakPolarHBondContact CA-O 3.32Å; A113-N120 PolarHBondContact N-O 2.94Å; A113-N120 PolarHBondContact O-N 3.46Å; N120-E122 PolarHBondContact ND2-OE1 3.34Å; N120-E122 VanDerWaalsContact ND2-OE1 3.15Å
121L88.1Confident90Very high98 Ų9859.2 Ų59.251%0.51332%0.318SS..EExtended strand (participates in β ladder)trans-118.2122.3175.6175.966.5000108.8E110E110-L121 HydrophobicContact CB-CD1 4.08Å
122E89.5Confident90.3Very high59 Ų5959.5 Ų59.528%0.27632%0.32SS..EExtended strand (participates in β ladder)trans-119.3140.9172.9-67.8168.5171.200109.1T52 P53 E110 V111 N120T52-E122 HydrophobicContact CG2-CB 3.99Å; P53-E122 WeakPolarHBondContact CD-OE2 3.4Å; P53-E122 VanDerWaalsContact CG-OE1 3.28Å; P53-E122 WeakPolarHBondContact CG-OE1 3.23Å; P53-E122 WeakPolarHBondContact CG-OE2 3.42Å; E110-E122 CarbonylContact C-O 3.55Å; E110-E122 WeakPolarHBondContact CA-O 3.47Å; V111-E122 PolarHBondContact N-O 3.49Å; V111-E122 PolarHBondContact O-N 3.04Å; N120-E122 PolarHBondContact ND2-OE1 3.34Å; N120-E122 VanDerWaalsContact ND2-OE1 3.15Å
123E91.4Very high90.6Very high83 Ų8360 Ų6039%0.38833%0.325SS..EExtended strand (participates in β ladder)trans-136.1152.8-179.259.2173.7-147.900110.9K33 R108 C109 E110K33-E123 PolarHBondContact NZ-O 3.27Å; R108-E123 WeakPolarHBondContact CD-OE2 3.14Å; R108-E123 HydrophobicContact CG-CB 4.31Å; R108-E123 IonicContact NE-OE2 3.93Å; C109-E123 WeakPolarHBondContact O-CA 3.19Å; C109-E123 WeakPolarHBondContact O-CB 3.44Å; E110-E123 HydrophobicContact CG-CB 4.11Å
124D92.7Very high91.1Very high9 Ų959.4 Ų59.45%0.04832%0.32CS..EExtended strand (participates in β ladder)trans-140.6153.3170.2-173.330.3000109.7K51 T52 R108 C109K51-D124 WeakPolarHBondContact CB-OD2 3.42Å; K51-D124 VanDerWaalsContact CG-OD2 3.28Å; K51-D124 WeakPolarHBondContact CG-OD2 3.21Å; K51-D124 PolarHBondContact N-OD2 2.99Å; T52-D124 HydrophobicContact CG2-CB 4.14Å; R108-D124 VanDerWaalsContact CA-O 3.31Å; R108-D124 WeakPolarHBondContact CA-O 3.45Å; R108-D124 WeakPolarHBondContact CG-O 3.37Å; C109-D124 PolarHBondContact N-O 3.26Å; C109-D124 PolarHBondContact O-N 2.88Å
125T94.2Very high91.7Very high35 Ų3556.9 Ų56.922%0.21531%0.307CS..EExtended strand (participates in β ladder)trans-124.5133-177.762.50000111.3Y107 R108Y107-T125 VanDerWaalsContact O-CA 3.29Å; Y107-T125 WeakPolarHBondContact O-CA 3.43Å; R108-T125 HydrophobicContact CB-CG2 4.2Å; R108-T125 HydrophobicContact CG-CG2 3.96Å
126V96.2Very high92.4Very high1 Ų158.5 Ų58.51%0.00631%0.314CS..EExtended strand (participates in β ladder)trans-128.3139.5179.159.40000109.6Q36 V38 L48 W63 K106 Y107Q36-V126 HydrophobicContact CB-CB 4.32Å; Q36-V126 HydrophobicContact CB-CG2 4.08Å; Q36-V126 HydrophobicContact CG-CG2 3.91Å; Q36-V126 CarbonylContact O-C 3.47Å; Q36-V126 WeakPolarHBondContact O-CA 2.95Å; V38-V126 HydrophobicContact CB-CG2 4.43Å; V38-V126 HydrophobicContact CG2-CG2 3.72Å; L48-V126 HydrophobicContact CB-CG1 4.01Å; L48-V126 HydrophobicContact CD1-CG1 4.29Å; L48-V126 HydrophobicContact CD2-CG1 4.45Å; L48-V126 HydrophobicContact CD2-CG2 4.2Å; L48-V126 HydrophobicContact CG-CG1 4.48Å; W63-V126 HydrophobicContact CH2-CG1 3.89Å; W63-V126 HydrophobicContact CZ3-CG1 3.67Å; K106-V126 CarbonylContact C-O 3.59Å; K106-V126 WeakPolarHBondContact CA-O 3.39Å; Y107-V126 PolarHBondContact N-O 3.32Å; Y107-V126 PolarHBondContact O-N 3.16Å
127T97.2Very high93.3Very high23 Ų2350 Ų5014%0.14128%0.275CS..EExtended strand (participates in β ladder)trans-104.6121.9176-53.20000108.9Q36 V37 V38Q36-T127 PolarHBondContact O-N 3.27Å; V37-T127 CarbonylContact C-O 3.56Å; V37-T127 WeakPolarHBondContact CA-O 2.9Å; V38-T127 PolarHBondContact N-O 2.89Å
128L98.1Very high94.1Very high2 Ų246 Ų461%0.0126%0.264CS..EExtended strand (participates in β ladder)trans-92.3117.4172.3177.357.7000109.2V38 A40 A46 L48 I96 V99 D103 A104 G105 Y107 V130V38-L128 HydrophobicContact CG1-CD1 4.3Å; V38-L128 WeakPolarHBondContact O-CA 3.3Å; A40-L128 HydrophobicContact CB-CD1 4.23Å; A46-L128 HydrophobicContact CB-CD1 3.87Å; L48-L128 HydrophobicContact CD2-CB 4.14Å; L48-L128 HydrophobicContact CD2-CD1 4.24Å; I96-L128 HydrophobicContact CD1-CD2 4.36Å; V99-L128 HydrophobicContact CG1-CD2 4.24Å; D103-L128 HydrophobicContact CB-CD2 4.35Å; A104-L128 WeakPolarHBondContact CA-O 3.2Å; G105-L128 PolarHBondContact N-O 3.49Å; G105-L128 PolarHBondContact O-N 3.37Å; Y107-L128 HydrophobicContact CD2-CB 4.27Å; Y107-L128 HydrophobicContact CE2-CB 3.97Å; Y107-L128 HydrophobicContact CE2-CD2 4.27Å; L128-V130 HydrophobicContact CD2-CG2 4.39Å; L128-V130 HydrophobicContact CG-CG2 4.08Å
129E97.9Very high95Very high89 Ų8944.2 Ų44.242%0.41625%0.245SC..EExtended strand (participates in β ladder)trans-101.8126.5170.1-69.3-176.7178.400109.4V37 V38 T39 A40V37-E129 HydrophobicContact CG1-CG 3.84Å; V38-E129 PolarHBondContact O-N 3.28Å; T39-E129 CarbonylContact C-O 3.5Å; T39-E129 WeakPolarHBondContact CA-O 3.44Å; T39-E129 HydrophobicContact CG2-CB 4.1Å; A40-E129 PolarHBondContact N-O 2.79Å
130V98.6Very high95.8Very high4 Ų441.3 Ų41.32%0.02423%0.231CC..EExtended strand (participates in β ladder)trans-106.8112-178.8-177.60000109.4A40 E42 V99 A104 L128 N161A40-V130 CarbonylContact O-C 3.56Å; A40-V130 VanDerWaalsContact O-CA 3.29Å; A40-V130 WeakPolarHBondContact O-CA 3.44Å; E42-V130 HydrophobicContact CB-CG1 4.1Å; E42-V130 HydrophobicContact CG-CG1 4.45Å; V99-V130 HydrophobicContact CG1-CB 4.36Å; V99-V130 HydrophobicContact CG1-CG1 4.01Å; V99-V130 HydrophobicContact CG1-CG2 3.41Å; V99-V130 VanDerWaalsContact CG1-CG2 3.41Å; A104-V130 HydrophobicContact CB-CB 4.26Å; A104-V130 HydrophobicContact CB-CG2 3.84Å; L128-V130 HydrophobicContact CD2-CG2 4.39Å; L128-V130 HydrophobicContact CG-CG2 4.08Å; V130-N161 PolarHBondContact O-ND2 2.66Å
131L98.6Very high96.4Very high29 Ų2938.7 Ų38.715%0.15222%0.218CC..EExtended strand (participates in β ladder)trans-82.1132.4179.8-45.3-179.1000109.8A40 V41 E42 N161 P162 V220A40-L131 PolarHBondContact O-N 3.41Å; V41-L131 CarbonylContact C-O 3.57Å; V41-L131 WeakPolarHBondContact CA-O 3.41Å; V41-L131 HydrophobicContact CG2-CB 4.42Å; E42-L131 PolarHBondContact N-O 2.89Å; L131-N161 CarbonylContact C-O 3.58Å; L131-N161 VanDerWaalsContact CA-O 3.25Å; L131-N161 WeakPolarHBondContact CA-O 3.44Å; L131-P162 HydrophobicContact CD2-CG 4.41Å; L131-V220 HydrophobicContact CB-CG2 3.4Å; L131-V220 VanDerWaalsContact CB-CG2 3.4Å; L131-V220 HydrophobicContact CD1-CG2 4.41Å
132V98.4Very high96.8Very high10 Ų1036.1 Ų36.16%0.06121%0.208CC..BIsolated β-bridgetrans-126130.5-175.4-174.50000108.4E42 R101 E159 G160 N161 N218E42-V132 HydrophobicContact CB-CG2 4.27Å; R101-V132 HydrophobicContact CB-CG2 4.47Å; V132-E159 WeakPolarHBondContact CG1-O 3.41Å; V132-G160 WeakPolarHBondContact O-CA 3.46Å; V132-N161 HydrophobicContact CB-CB 4.21Å; V132-N161 HydrophobicContact CG2-CB 4.32Å; V132-N161 PolarHBondContact N-O 2.87Å; V132-N161 PolarHBondContact O-N 2.97Å; V132-N161 VanDerWaalsContact O-O 3.1Å; V132-N218 PolarHBondContact O-ND2 3.16Å
133A97.8Very high97.2Very high35 Ų3537.8 Ų37.829%0.28923%0.226SC..  trans-67.6149.1173.800000110.7V220A133-V220 HydrophobicContact CB-CB 4.14Å; A133-V220 HydrophobicContact CB-CG1 3.84Å
134P98.3Very high97.5Very high4 Ų437.2 Ų37.23%0.02623%0.231CC..  trans-59.3144.8177-22.935.9000111.1D157 P164 A216 N218 G221 R223P134-D157 WeakPolarHBondContact CA-OD2 3.26Å; P134-D157 HydrophobicContact CB-CB 4.48Å; P134-D157 WeakPolarHBondContact CB-OD2 3.48Å; P134-P164 HydrophobicContact CB-CB 4.48Å; P134-P164 HydrophobicContact CG-CB 3.91Å; P134-P164 HydrophobicContact CG-CG 4.39Å; P134-A216 HydrophobicContact CB-CB 3.93Å; P134-A216 HydrophobicContact CG-CB 4.45Å; P134-N218 WeakPolarHBondContact CD-OD1 3.18Å; P134-N218 HydrophobicContact CG-CB 4.4Å; P134-G221 WeakPolarHBondContact CD-O 3.32Å; P134-R223 WeakPolarHBondContact O-CG 3.37Å
135A96.9Very high97.6Very high37 Ų3737.6 Ų37.631%0.30624%0.235SC..  trans-78.9178.9165.700000110P137 D157 E159 R223A135-P137 VanDerWaalsContact O-CD 3.23Å; A135-P137 WeakPolarHBondContact O-CD 3.23Å; A135-P137 VanDerWaalsContact O-N 3.12Å; A135-D157 PolarHBondContact N-OD1 3.44Å; A135-E159 HydrophobicContact CB-CB 3.91Å; A135-E159 HydrophobicContact CB-CG 3.76Å; A135-R223 VanDerWaalsContact O-CB 3.26Å; A135-R223 WeakPolarHBondContact O-CB 3.44Å
136V98.3Very high97.7Very high91 Ų9139.1 Ų39.155%0.55224%0.241SC*.  trans-61.6115.9171.1179.80000108.1C225V136-C225 HydrophobicContact CG1-CB 4.44Å
137P98.3Very high97.6Very high5 Ų540.4 Ų40.43%0.03225%0.251CS..  trans-68.8150.6-176.427.1-32.8000111.1A135 C139 Q156 D157 A216 C225A135-P137 VanDerWaalsContact O-CD 3.23Å; A135-P137 WeakPolarHBondContact O-CD 3.23Å; A135-P137 VanDerWaalsContact O-N 3.12Å; P137-C139 PolarHBondContact O-N 2.92Å; P137-Q156 CarbonylContact C-O 3.53Å; P137-Q156 WeakPolarHBondContact CA-O 3.42Å; P137-D157 HydrophobicContact CB-CB 4.25Å; P137-A216 HydrophobicContact CB-CB 4.12Å; P137-A216 HydrophobicContact CG-CB 4.01Å; P137-C225 HydrophobicContact CG-CB 4.17Å; P137-C225 VanDerWaalsContact O-CB 3.25Å; P137-C225 WeakPolarHBondContact O-CB 3.45Å
138S98.2Very high97.4Very high71 Ų7141.9 Ų41.950%0.49727%0.27SS..EExtended strand (participates in β ladder)trans-77.1120.7168.4-177.50000109.2C155 Q156S138-C155 VanDerWaalsContact O-CA 3.3Å; S138-C155 WeakPolarHBondContact O-CA 3.34Å; S138-Q156 PolarHBondContact N-O 2.85Å; S138-Q156 PolarHBondContact O-N 2.93Å
139C98.1Very high97.2Very high4 Ų444.3 Ų44.33%0.02729%0.285CS..EExtended strand (participates in β ladder)trans-106.4119.9177.2-70.60000110.7P137 R154 W168 C225 K228P137-C139 PolarHBondContact O-N 2.92Å; C139-R154 CarbonylContact C-O 3.59Å; C139-R154 WeakPolarHBondContact CA-O 3.27Å; C139-W168 HydrophobicContact CB-CH2 4.49Å; C139-C225 HydrophobicContact CB-CB 3.84Å; C139-C225 WeakPolarHBondContact CB-SG 2.95Å; C139-C225 WeakPolarHBondContact SG-CB 3.21Å; C139-C225 CovalentContact SG-SG 2.02Å; C139-C225 PolarHBondContact SG-SG 3.46Å; C139-K228 WeakPolarHBondContact O-CD 3.46Å; C139-K228 WeakPolarHBondContact O-CE 3.25Å; C139-K228 PolarHBondContact O-NZ 2.97Å
140E98.3Very high97.1Very high104 Ų10444.6 Ų44.649%0.48629%0.293SS..EExtended strand (participates in β ladder)trans-100.6108.9173.2-61.6177.2-174.400108.2L153 R154E140-L153 VanDerWaalsContact O-CA 3.3Å; E140-L153 WeakPolarHBondContact O-CA 3.35Å; E140-R154 HydrophobicContact CB-CB 4.12Å; E140-R154 PolarHBondContact N-O 3.09Å; E140-R154 PolarHBondContact O-N 2.03Å
141V98.4Very high97Very high20 Ų2045 Ų4512%0.12130%0.295CS..  trans-131.4125.4178.6-1800000106.6L153 W168 Y212 K228 M230V141-L153 HydrophobicContact CB-CD2 4.47Å; V141-L153 HydrophobicContact CB-CG 4.39Å; V141-L153 HydrophobicContact CG1-CD2 4.01Å; V141-L153 HydrophobicContact CG1-CG 4.18Å; V141-L153 HydrophobicContact CG2-CD2 3.91Å; V141-L153 HydrophobicContact CG2-CG 4.07Å; V141-W168 HydrophobicContact CG2-CH2 4.06Å; V141-W168 HydrophobicContact CG2-CZ3 3.89Å; V141-Y212 HydrophobicContact CG1-CD2 4.4Å; V141-K228 HydrophobicContact CB-CB 3.74Å; V141-K228 HydrophobicContact CB-CD 4.21Å; V141-K228 HydrophobicContact CG1-CB 4.23Å; V141-K228 HydrophobicContact CG2-CB 3.98Å; V141-K228 HydrophobicContact CG2-CD 4.38Å; V141-M230 HydrophobicContact CG1-CB 3.87Å
142P98Very high96.9Very high44 Ų4447.2 Ų47.229%0.28631%0.305SS..  trans-66.4140177.827.1-32000110.1S144 V151 M230P142-S144 VanDerWaalsContact C-N 3.28Å; P142-S144 PolarHBondContact O-N 2.78Å; P142-V151 HydrophobicContact CG-CG1 3.57Å; P142-M230 HydrophobicContact CG-CG 4.35Å; P142-M230 HydrophobicContact CG-SD 3.93Å; P142-M230 WeakPolarHBondContact O-CA 3.33Å; P142-M230 WeakPolarHBondContact O-CB 3.14Å; P142-M230 WeakPolarHBondContact O-CG 2.98Å
143S97.9Very high96.9Very high94 Ų9446.7 Ų46.766%0.65730%0.302SS*.SBendtrans-68.1-31.2177.553.30000112.3Q231S143-Q231 PolarHBondContact O-N 3.06Å
144S96.7Very high97Very high71 Ų7151.1 Ų51.150%0.49731%0.311SS..EExtended strand (participates in β ladder)trans-142151178.3580000112.2P142 Q231P142-S144 VanDerWaalsContact C-N 3.28Å; P142-S144 PolarHBondContact O-N 2.78Å; S144-Q231 CarbonylContact C-O 3.55Å; S144-Q231 WeakPolarHBondContact CA-O 3.35Å
145A96.1Very high97Very high16 Ų1651 Ų5113%0.13231%0.31CS..EExtended strand (participates in β ladder)trans-145.5157.7172.500000110.5V151 V204 Q231 V232 D233A145-V151 HydrophobicContact CB-CG2 3.61Å; A145-V204 HydrophobicContact CB-CG1 4.24Å; A145-Q231 PolarHBondContact N-O 2.97Å; A145-V232 HydrophobicContact CB-CG2 4.42Å; A145-V232 WeakPolarHBondContact O-CA 3.38Å; A145-D233 PolarHBondContact O-N 2.87Å
146L95Very high97Very high67 Ų6754.6 Ų54.635%0.35132%0.32SS..EExtended strand (participates in β ladder)trans-97.1133.3176.9-173.772.9000109.6G148 T149 V204 D233 L235L146-G148 PolarHBondContact O-N 3.15Å; L146-T149 HydrophobicContact CB-CG2 3.9Å; L146-T149 HydrophobicContact CD2-CG2 4.36Å; L146-T149 HydrophobicContact CG-CG2 4.49Å; L146-T149 WeakPolarHBondContact O-CG2 3.42Å; L146-T149 PolarHBondContact O-N 3.21Å; L146-T149 VanDerWaalsContact O-N 3.17Å; L146-T149 PolarHBondContact O-OG1 2.86Å; L146-V204 WeakPolarHBondContact O-CG1 3.24Å; L146-D233 WeakPolarHBondContact CA-O 3.42Å; L146-L235 HydrophobicContact CD1-CB 3.93Å; L146-L235 HydrophobicContact CD1-CD1 4.11Å; L146-L235 HydrophobicContact CD2-CB 4.46Å; L146-L235 HydrophobicContact CD2-CD1 4.28Å
147S94.4Very high97Very high29 Ų2950.9 Ų50.920%0.20330%0.298CS..THydrogen-bonded Turntrans-51.5135173.5-70.90000111.5V204 K206 D233 D234S147-V204 CarbonylContact C-O 3.57Å; S147-V204 WeakPolarHBondContact CA-O 3.31Å; S147-K206 PolarHBondContact OG-N 2.95Å; S147-D233 PolarHBondContact N-O 3.33Å; S147-D233 PolarHBondContact OG-O 3.39Å; S147-D234 VanDerWaalsContact CB-OD1 3.22Å; S147-D234 WeakPolarHBondContact CB-OD1 3.48Å; S147-D234 PolarHBondContact OG-OD1 2.03Å
148G92.4Very high96.9Very high53 Ų5358.9 Ų58.955%0.54633%0.332SS..THydrogen-bonded Turntrans88.8-3.8-17900000115.2L146 V204L146-G148 PolarHBondContact O-N 3.15Å; G148-V204 PolarHBondContact N-O 2.83Å
149T94.6Very high96.8Very high53 Ų5360.1 Ų60.133%0.32533%0.33SS..SBendtrans-89.7163.917669.50000112.9L146 V204L146-T149 HydrophobicContact CB-CG2 3.9Å; L146-T149 HydrophobicContact CD2-CG2 4.36Å; L146-T149 HydrophobicContact CG-CG2 4.49Å; L146-T149 WeakPolarHBondContact O-CG2 3.42Å; L146-T149 PolarHBondContact O-N 3.21Å; L146-T149 VanDerWaalsContact O-N 3.17Å; L146-T149 PolarHBondContact O-OG1 2.86Å; T149-V204 PolarHBondContact O-N 2.02Å
150V95.6Very high96.8Very high96 Ų9660.5 Ų60.558%0.58234%0.335SS*.  trans-82.4131.3169.4-179.20000108.5Q200 F201 N202V150-Q200 HydrophobicContact CG1-CG 4.14Å; V150-F201 WeakPolarHBondContact CA-O 3.2Å; V150-F201 WeakPolarHBondContact CG1-O 3.44Å; V150-N202 VanDerWaalsContact CG2-O 3.32Å; V150-N202 WeakPolarHBondContact CG2-O 3.41Å
151V97Very high96.8Very high12 Ų1259 Ų597%0.07333%0.33CS..EExtended strand (participates in β ladder)trans-132.2133179.7179.10000109.7P142 A145 L153 Q200 F201 V204 M230P142-V151 HydrophobicContact CG-CG1 3.57Å; A145-V151 HydrophobicContact CB-CG2 3.61Å; V151-L153 HydrophobicContact CG1-CD1 3.82Å; V151-Q200 CarbonylContact O-C 3.58Å; V151-Q200 WeakPolarHBondContact O-CA 3.29Å; V151-F201 HydrophobicContact CB-CB 4.46Å; V151-F201 PolarHBondContact N-O 3.41Å; V151-F201 VanDerWaalsContact N-O 3.11Å; V151-F201 PolarHBondContact O-N 3.19Å; V151-V204 HydrophobicContact CG2-CB 4.11Å; V151-V204 HydrophobicContact CG2-CG1 3.87Å; V151-M230 HydrophobicContact CG1-SD 3.93Å
152E97.3Very high96.7Very high75 Ų7560.6 Ų60.635%0.3534%0.341SS..EExtended strand (participates in β ladder)trans-118.5131.6177.4-172.517910600110.6R154E152-R154 HydrophobicContact CG-CG 4.4Å; E152-R154 IonicContact OE1-CZ 3.06Å; E152-R154 IonicContact OE1-NE 2.65Å; E152-R154 PolarHBondContact OE1-NE 3.02Å; E152-R154 IonicContact OE1-NH2 2.7Å; E152-R154 PolarHBondContact OE1-NH2 2.78Å
153L98.3Very high96.7Very high0 Ų062.7 Ų62.70%036%0.362CS..EExtended strand (participates in β ladder)trans-108.1140.9171.9-72.163.3000107.8E140 V141 V151 W168 T198 L199 F201 Y212 M230E140-L153 VanDerWaalsContact O-CA 3.3Å; E140-L153 WeakPolarHBondContact O-CA 3.35Å; V141-L153 HydrophobicContact CB-CD2 4.47Å; V141-L153 HydrophobicContact CB-CG 4.39Å; V141-L153 HydrophobicContact CG1-CD2 4.01Å; V141-L153 HydrophobicContact CG1-CG 4.18Å; V141-L153 HydrophobicContact CG2-CD2 3.91Å; V141-L153 HydrophobicContact CG2-CG 4.07Å; V151-L153 HydrophobicContact CG1-CD1 3.82Å; L153-W168 HydrophobicContact CB-CH2 3.69Å; L153-W168 HydrophobicContact CB-CZ2 3.74Å; L153-W168 HydrophobicContact CB-CZ3 4.21Å; L153-W168 HydrophobicContact CD2-CE3 4.27Å; L153-W168 HydrophobicContact CD2-CH2 4.33Å; L153-W168 HydrophobicContact CD2-CZ3 4.01Å; L153-T198 WeakPolarHBondContact O-CA 3.44Å; L153-L199 HydrophobicContact CB-CB 4.27Å; L153-L199 HydrophobicContact CD2-CD2 4.21Å; L153-L199 PolarHBondContact N-O 2.99Å; L153-L199 PolarHBondContact O-N 2.75Å; L153-F201 HydrophobicContact CD1-CD2 4.07Å; L153-F201 HydrophobicContact CD1-CE2 3.89Å; L153-F201 HydrophobicContact CD2-CE2 4.5Å; L153-Y212 HydrophobicContact CD2-CD1 3.58Å; L153-Y212 HydrophobicContact CD2-CD2 4.35Å; L153-Y212 HydrophobicContact CD2-CE1 4.17Å; L153-Y212 HydrophobicContact CD2-CG 3.67Å; L153-M230 HydrophobicContact CD1-SD 4.21Å
154R98.5Very high96.7Very high128 Ų12858.6 Ų58.648%0.48333%0.333SS..EExtended strand (participates in β ladder)trans-125.1145.9-179.7-56.8-177.1172.5139.83.5111.6C139 E140 E152 W168 T198C139-R154 CarbonylContact C-O 3.59Å; C139-R154 WeakPolarHBondContact CA-O 3.27Å; E140-R154 HydrophobicContact CB-CB 4.12Å; E140-R154 PolarHBondContact N-O 3.09Å; E140-R154 PolarHBondContact O-N 2.03Å; E152-R154 HydrophobicContact CG-CG 4.4Å; E152-R154 IonicContact OE1-CZ 3.06Å; E152-R154 IonicContact OE1-NE 2.65Å; E152-R154 PolarHBondContact OE1-NE 3.02Å; E152-R154 IonicContact OE1-NH2 2.7Å; E152-R154 PolarHBondContact OE1-NH2 2.78Å; R154-W168 VanDerWaalsContact C-CZ2 3.49Å; R154-W168 WeakPolarHBondContact O-CH2 3.25Å; R154-T198 HydrophobicContact CG-CG2 4.42Å
155C98.4Very high96.8Very high1 Ų159.8 Ų59.81%0.00733%0.331CS..EExtended strand (participates in β ladder)trans-139126.3178.7-177.20000109.1S138 Y166 W168 G197 C214S138-C155 VanDerWaalsContact O-CA 3.3Å; S138-C155 WeakPolarHBondContact O-CA 3.34Å; C155-Y166 HydrophobicContact CB-CD1 4.07Å; C155-Y166 WeakPolarHBondContact SG-CD1 3.41Å; C155-W168 HydrophobicContact CB-CH2 4.1Å; C155-W168 HydrophobicContact CB-CZ2 3.54Å; C155-G197 PolarHBondContact N-O 2.84Å; C155-G197 VanDerWaalsContact N-O 3.12Å; C155-C214 HydrophobicContact CB-CB 3.54Å; C155-C214 WeakPolarHBondContact CB-SG 3.42Å; C155-C214 WeakPolarHBondContact SG-CB 3.48Å; C155-C214 CovalentContact SG-SG 2.03Å; C155-C214 PolarHBondContact SG-SG 2.81Å
156Q97.8Very high96.9Very high112 Ų11259.6 Ų59.652%0.52333%0.327SS..EExtended strand (participates in β ladder)trans-143.2128.4-178.2-169.2176.59.700111.9P137 S138P137-Q156 CarbonylContact C-O 3.53Å; P137-Q156 WeakPolarHBondContact CA-O 3.42Å; S138-Q156 PolarHBondContact N-O 2.85Å; S138-Q156 PolarHBondContact O-N 2.93Å
157D98Very high97Very high13 Ų1357.4 Ų57.47%0.0732%0.316CS..  trans-104.7145163171.355.7000109.5P134 A135 P137 E159 G160 P164 Y166 A216P134-D157 WeakPolarHBondContact CA-OD2 3.26Å; P134-D157 HydrophobicContact CB-CB 4.48Å; P134-D157 WeakPolarHBondContact CB-OD2 3.48Å; A135-D157 PolarHBondContact N-OD1 3.44Å; P137-D157 HydrophobicContact CB-CB 4.25Å; D157-E159 PolarHBondContact OD1-N 2.75Å; D157-G160 VanDerWaalsContact OD2-CA 3.26Å; D157-G160 WeakPolarHBondContact OD2-CA 3.17Å; D157-G160 PolarHBondContact OD2-N 3Å; D157-P164 HydrophobicContact CB-CG 3.92Å; D157-Y166 HydrophobicContact CB-CE1 4.38Å; D157-Y166 PolarHBondContact N-OH 2.91Å; D157-A216 HydrophobicContact CB-CB 4.02Å
158K95.8Very high97.1Very high173 Ų17356 Ų5675%0.75231%0.306SS*.SBendtrans-114.9-9.4-179.1-65.8-176-179.2178.10113.2
159E96Very high97.3Very high97 Ų9754.4 Ų54.445%0.45328%0.284SS..SBendtrans-103.7-29.1-170.1-60.2-63157.400112.8V132 A135 D157 N161V132-E159 WeakPolarHBondContact CG1-O 3.41Å; A135-E159 HydrophobicContact CB-CB 3.91Å; A135-E159 HydrophobicContact CB-CG 3.76Å; D157-E159 PolarHBondContact OD1-N 2.75Å; E159-N161 PolarHBondContact O-N 3.27Å
160G97.7Very high97.4Very high13 Ų1352.7 Ų52.713%0.13427%0.272CS..  trans-65.1128.3-17500000113.2V132 D157 P162V132-G160 WeakPolarHBondContact O-CA 3.46Å; D157-G160 VanDerWaalsContact OD2-CA 3.26Å; D157-G160 WeakPolarHBondContact OD2-CA 3.17Å; D157-G160 PolarHBondContact OD2-N 3Å; G160-P162 CarbonylContact C-O 3.51Å; G160-P162 CarbonylContact O-C 3.57Å
161N98.1Very high97.4Very high71 Ų7152.1 Ų52.138%0.3827%0.266SS..BIsolated β-bridgetrans-130119171.4-176.144.4000109.9V130 L131 V132 E159V130-N161 PolarHBondContact O-ND2 2.66Å; L131-N161 CarbonylContact C-O 3.58Å; L131-N161 VanDerWaalsContact CA-O 3.25Å; L131-N161 WeakPolarHBondContact CA-O 3.44Å; V132-N161 HydrophobicContact CB-CB 4.21Å; V132-N161 HydrophobicContact CG2-CB 4.32Å; V132-N161 PolarHBondContact N-O 2.87Å; V132-N161 PolarHBondContact O-N 2.97Å; V132-N161 VanDerWaalsContact O-O 3.1Å; E159-N161 PolarHBondContact O-N 3.27Å
162P97.7Very high97.2Very high55 Ų5554.4 Ų54.436%0.35729%0.292SS..SBendcis-65.1163.41.2-19.134.3000112.4L131 G160 N218L131-P162 HydrophobicContact CD2-CG 4.41Å; G160-P162 CarbonylContact C-O 3.51Å; G160-P162 CarbonylContact O-C 3.57Å; P162-N218 WeakPolarHBondContact O-CB 3.33Å; P162-N218 PolarHBondContact O-ND2 2.6Å
163A97.5Very high97.1Very high87 Ų8755.8 Ų55.872%0.71930%0.301SS*.PPolyproline II helixtrans-51.8128.5177.400000110.4
164P98.4Very high96.8Very high8 Ų862.9 Ų62.95%0.05233%0.328CS..PPolyproline II helixtrans-75.5158.4-174.128-32.7000113P134 D157 Y166 A216 R217 N218P134-P164 HydrophobicContact CB-CB 4.48Å; P134-P164 HydrophobicContact CG-CB 3.91Å; P134-P164 HydrophobicContact CG-CG 4.39Å; D157-P164 HydrophobicContact CB-CG 3.92Å; P164-Y166 HydrophobicContact CG-CE1 4.36Å; P164-A216 HydrophobicContact CB-CB 4.01Å; P164-A216 HydrophobicContact CG-CB 4.09Å; P164-R217 CarbonylContact C-O 3.56Å; P164-R217 WeakPolarHBondContact CA-O 3.37Å; P164-R217 WeakPolarHBondContact CB-O 3.04Å; P164-N218 HydrophobicContact CB-CB 4.39Å
165E98.2Very high96.6Very high97 Ų9756.8 Ų56.845%0.45331%0.305SS..EExtended strand (participates in β ladder)trans-93.1150.8163-62.5-178.1167.300110.2T194 K195 A216 R217E165-T194 CarbonylContact C-O 3.59Å; E165-T194 VanDerWaalsContact CA-O 3.31Å; E165-T194 WeakPolarHBondContact CA-O 3.48Å; E165-K195 HydrophobicContact CG-CD 4.24Å; E165-K195 IonicContact OE1-NZ 2.6Å; E165-K195 PolarHBondContact OE1-NZ 2.79Å; E165-A216 CarbonylContact O-C 3.59Å; E165-A216 WeakPolarHBondContact O-CA 3.26Å; E165-R217 PolarHBondContact N-O 2.97Å; E165-R217 PolarHBondContact O-N 3.06Å
166Y98.3Very high96.2Very high12 Ų1259.8 Ų59.85%0.04732%0.32CS..EExtended strand (participates in β ladder)trans-115.3136.7-173.2-60.2-79.5000111.5C155 D157 P164 T194 K195 G197 E215 A216C155-Y166 HydrophobicContact CB-CD1 4.07Å; C155-Y166 WeakPolarHBondContact SG-CD1 3.41Å; D157-Y166 HydrophobicContact CB-CE1 4.38Å; D157-Y166 PolarHBondContact N-OH 2.91Å; P164-Y166 HydrophobicContact CG-CE1 4.36Å; Y166-T194 WeakPolarHBondContact CD2-O 3.47Å; Y166-T194 PolarHBondContact N-O 2.61Å; Y166-K195 WeakPolarHBondContact CE2-O 3.41Å; Y166-G197 VanDerWaalsContact CD2-CA 3.43Å; Y166-G197 VanDerWaalsContact CD2-N 3.35Å; Y166-E215 CarbonylContact C-O 3.51Å; Y166-E215 VanDerWaalsContact CA-O 3.27Å; Y166-E215 WeakPolarHBondContact CA-O 3.03Å; Y166-A216 HydrophobicContact CD1-CB 3.93Å; Y166-A216 HydrophobicContact CE1-CB 3.73Å
167T97.2Very high95.7Very high20 Ų2059.5 Ų59.512%0.12332%0.319CS..EExtended strand (participates in β ladder)trans-130.2129175-66.50000109.5F169 R174 C214 E215T167-F169 HydrophobicContact CG2-CD2 4.42Å; T167-F169 HydrophobicContact CG2-CE2 3.66Å; T167-F169 HydrophobicContact CG2-CZ 3.85Å; T167-F169 WeakPolarHBondContact O-CD2 3.47Å; T167-F169 WeakPolarHBondContact O-CE2 3.29Å; T167-R174 HydrophobicContact CG2-CG 3.6Å; T167-R174 VanDerWaalsContact CG2-NE 3.25Å; T167-C214 CarbonylContact O-C 3.58Å; T167-C214 WeakPolarHBondContact O-CA 3.3Å; T167-E215 PolarHBondContact N-O 2.94Å; T167-E215 PolarHBondContact O-N 2.99Å
168W97.3Very high94.9Very high0 Ų064.1 Ų64.10%034%0.344CS..EExtended strand (participates in β ladder)trans-92.6149.6177.6-74.192.8000112.8C139 V141 L153 R154 C155 L175 M192 G197 L199 S213 C214C139-W168 HydrophobicContact CB-CH2 4.49Å; V141-W168 HydrophobicContact CG2-CH2 4.06Å; V141-W168 HydrophobicContact CG2-CZ3 3.89Å; L153-W168 HydrophobicContact CB-CH2 3.69Å; L153-W168 HydrophobicContact CB-CZ2 3.74Å; L153-W168 HydrophobicContact CB-CZ3 4.21Å; L153-W168 HydrophobicContact CD2-CE3 4.27Å; L153-W168 HydrophobicContact CD2-CH2 4.33Å; L153-W168 HydrophobicContact CD2-CZ3 4.01Å; R154-W168 VanDerWaalsContact C-CZ2 3.49Å; R154-W168 WeakPolarHBondContact O-CH2 3.25Å; C155-W168 HydrophobicContact CB-CH2 4.1Å; C155-W168 HydrophobicContact CB-CZ2 3.54Å; W168-L175 HydrophobicContact CB-CB 4.49Å; W168-L175 HydrophobicContact CB-CD1 4.1Å; W168-L175 PolarHBondContact O-N 2.93Å; W168-M192 HydrophobicContact CB-CE 3.89Å; W168-M192 HydrophobicContact CG-CE 4.46Å; W168-G197 WeakPolarHBondContact CZ2-O 3.38Å; W168-G197 PolarHBondContact NE1-O 3.44Å; W168-L199 HydrophobicContact CB-CD2 3.83Å; W168-L199 HydrophobicContact CD2-CB 4.14Å; W168-L199 HydrophobicContact CD2-CD2 4.04Å; W168-L199 HydrophobicContact CG-CB 3.91Å; W168-L199 HydrophobicContact CG-CD2 3.74Å; W168-L199 HydrophobicContact CG-CG 4.42Å; W168-S213 CarbonylContact C-O 3.57Å; W168-C214 HydrophobicContact CD2-CB 3.78Å; W168-C214 HydrophobicContact CE3-CB 3.71Å; W168-C214 HydrophobicContact CG-CB 4.45Å; W168-C214 HydrophobicContact CH2-CB 3.98Å; W168-C214 HydrophobicContact CZ2-CB 4.07Å; W168-C214 HydrophobicContact CZ3-CB 3.8Å
169F96.4Very high93.7Very high20 Ų2057.4 Ų57.49%0.08832%0.318CS..EExtended strand (participates in β ladder)trans-131.5138.8177.7-61.2-101.9000108.8T167 I173 R174 Y212 S213 E215T167-F169 HydrophobicContact CG2-CD2 4.42Å; T167-F169 HydrophobicContact CG2-CE2 3.66Å; T167-F169 HydrophobicContact CG2-CZ 3.85Å; T167-F169 WeakPolarHBondContact O-CD2 3.47Å; T167-F169 WeakPolarHBondContact O-CE2 3.29Å; F169-I173 CarbonylContact C-O 3.45Å; F169-I173 WeakPolarHBondContact CA-O 3.44Å; F169-R174 HydrophobicContact CD1-CB 3.91Å; F169-R174 HydrophobicContact CE1-CB 3.66Å; F169-R174 HydrophobicContact CE1-CG 4.08Å; F169-R174 HydrophobicContact CZ-CB 4.36Å; F169-R174 HydrophobicContact CZ-CG 4.29Å; F169-Y212 VanDerWaalsContact O-CA 3.3Å; F169-Y212 WeakPolarHBondContact O-CA 3.44Å; F169-S213 PolarHBondContact N-O 2.77Å; F169-S213 PolarHBondContact O-N 2.76Å; F169-E215 HydrophobicContact CE2-CB 3.76Å
170K95.6Very high92.4Very high17 Ų1763.8 Ų63.87%0.07434%0.338CS..EExtended strand (participates in β ladder)trans-118.6122.3171.2179.1-172.9-174.5-69.60108G172 I173 L175 T186 L207 D208 T209 E211 Y212K170-G172 PolarHBondContact O-N 3.46Å; K170-G172 VanDerWaalsContact O-N 3.15Å; K170-I173 PolarHBondContact N-O 2.77Å; K170-I173 WeakPolarHBondContact O-CB 3.47Å; K170-I173 PolarHBondContact O-N 3.07Å; K170-L175 HydrophobicContact CB-CD1 4.42Å; K170-L175 HydrophobicContact CB-CD2 4.07Å; K170-L175 HydrophobicContact CB-CG 4.36Å; K170-T186 HydrophobicContact CD-CG2 4.11Å; K170-L207 PolarHBondContact NZ-O 2.82Å; K170-D208 WeakPolarHBondContact CE-O 3.42Å; K170-T209 WeakPolarHBondContact CE-O 3.4Å; K170-T209 PolarHBondContact NZ-O 2.81Å; K170-E211 CarbonylContact C-O 3.6Å; K170-E211 WeakPolarHBondContact CA-O 3.42Å; K170-Y212 HydrophobicContact CB-CD1 4.24Å; K170-Y212 HydrophobicContact CB-CE1 3.88Å; K170-Y212 HydrophobicContact CD-CE1 4.24Å; K170-Y212 WeakPolarHBondContact CD-OH 3.17Å; K170-Y212 WeakPolarHBondContact CE-OH 3.28Å; K170-Y212 HydrophobicContact CG-CE1 4Å; K170-Y212 HydrophobicContact CG-CE2 4.28Å
171D95.4Very high90.7Very high83 Ų8370.3 Ų70.344%0.44437%0.369SS..THydrogen-bonded Turntrans52.937.3179.8-51-48.2000112.1I173 G210 E211D171-I173 VanDerWaalsContact C-N 3.26Å; D171-I173 PolarHBondContact O-N 2.75Å; D171-G210 VanDerWaalsContact OD1-CA 3.3Å; D171-G210 WeakPolarHBondContact OD1-CA 3.44Å; D171-E211 PolarHBondContact N-O 2.82Å; D171-E211 PolarHBondContact OD1-N 2.88Å
172G94.1Very high88.5Confident61 Ų6169.7 Ų69.763%0.62938%0.379SS*.THydrogen-bonded Turntrans80-8.2-176.300000115.7K170K170-G172 PolarHBondContact O-N 3.46Å; K170-G172 VanDerWaalsContact O-N 3.15Å
173I93.7Very high86.4Confident104 Ų10468.1 Ų68.153%0.53337%0.369SS..EExtended strand (participates in β ladder)trans-90.8128.2179.7-57174.6000109.8F169 K170 D171 L175F169-I173 CarbonylContact C-O 3.45Å; F169-I173 WeakPolarHBondContact CA-O 3.44Å; K170-I173 PolarHBondContact N-O 2.77Å; K170-I173 WeakPolarHBondContact O-CB 3.47Å; K170-I173 PolarHBondContact O-N 3.07Å; D171-I173 VanDerWaalsContact C-N 3.26Å; D171-I173 PolarHBondContact O-N 2.75Å; I173-L175 PolarHBondContact O-N 2.9Å
174R93.3Very high84.7Confident148 Ų14873.2 Ų73.256%0.55838%0.378SS*.EExtended strand (participates in β ladder)trans-65.1126.9177.5-175.3178.6-179.6-166.85110.8T167 F169T167-R174 HydrophobicContact CG2-CG 3.6Å; T167-R174 VanDerWaalsContact CG2-NE 3.25Å; F169-R174 HydrophobicContact CD1-CB 3.91Å; F169-R174 HydrophobicContact CE1-CB 3.66Å; F169-R174 HydrophobicContact CE1-CG 4.08Å; F169-R174 HydrophobicContact CZ-CB 4.36Å; F169-R174 HydrophobicContact CZ-CG 4.29Å
175L93.7Very high83.1Confident1 Ų174.2 Ų74.21%0.00539%0.386CS..PPolyproline II helixtrans-79.1137.2169.2-60.5-178.9000109.5W168 K170 I173 S185 T186 Y190 M192 L199 Y212W168-L175 HydrophobicContact CB-CB 4.49Å; W168-L175 HydrophobicContact CB-CD1 4.1Å; W168-L175 PolarHBondContact O-N 2.93Å; K170-L175 HydrophobicContact CB-CD1 4.42Å; K170-L175 HydrophobicContact CB-CD2 4.07Å; K170-L175 HydrophobicContact CB-CG 4.36Å; I173-L175 PolarHBondContact O-N 2.9Å; L175-S185 WeakPolarHBondContact CD2-OG 3.39Å; L175-T186 HydrophobicContact CD2-CG2 3.96Å; L175-Y190 HydrophobicContact CB-CE2 4.41Å; L175-M192 HydrophobicContact CB-CE 3.71Å; L175-L199 HydrophobicContact CD1-CD1 4.49Å; L175-L199 HydrophobicContact CD1-CD2 3.51Å; L175-Y212 HydrophobicContact CD1-CE1 4.22Å
176L90.2Very high81.5Confident64 Ų6470.1 Ų70.134%0.33537%0.367SS..PPolyproline II helixtrans-84.2140.8-179.2-61.8178.3000109.7N178 Y190L176-N178 PolarHBondContact O-N 3.15Å; L176-Y190 PolarHBondContact N-OH 2.77Å; L176-Y190 VanDerWaalsContact N-OH 3.16Å; L176-Y190 WeakPolarHBondContact O-CE2 3.27Å; L176-Y190 PolarHBondContact O-OH 3.45Å
177E86.6Confident80.1Confident106 Ų10675.7 Ų75.750%0.49540%0.398SS..SBendtrans-56.9-39.7177.7-175.2169.3-151.200112P179 T194E177-P179 WeakPolarHBondContact O-CD 3.36Å; E177-T194 HydrophobicContact CB-CG2 4.49Å; E177-T194 HydrophobicContact CG-CG2 4.07Å; E177-T194 VanDerWaalsContact OE1-CG2 3.24Å; E177-T194 WeakPolarHBondContact OE1-CG2 3.5Å; E177-T194 PolarHBondContact OE1-OG1 2.9Å
178N80.8Confident79.1Confident110 Ų11075.2 Ų75.259%0.58840%0.396SS*.SBendtrans-108102.4171.9-81.7-19.6000111L176 R180 L181L176-N178 PolarHBondContact O-N 3.15Å; N178-R180 PolarHBondContact O-N 3.42Å; N178-L181 WeakPolarHBondContact O-CB 3.45Å; N178-L181 PolarHBondContact O-N 3.35Å; N178-L181 VanDerWaalsContact O-N 3.09Å
179P71.4Confident78.6Confident32 Ų3277.5 Ų77.521%0.20841%0.412CS..G310 helixtrans-62.4-25.8179.117.4-27.2000113.5E177 L181 G182 S183 Y190E177-P179 WeakPolarHBondContact O-CD 3.36Å; P179-L181 PolarHBondContact O-N 2.82Å; P179-G182 PolarHBondContact O-N 2.66Å; P179-S183 PolarHBondContact O-N 3.02Å; P179-Y190 HydrophobicContact CB-CD1 4.28Å; P179-Y190 HydrophobicContact CB-CE1 3.74Å; P179-Y190 HydrophobicContact CB-CE2 4.36Å; P179-Y190 HydrophobicContact CG-CD1 4.37Å; P179-Y190 HydrophobicContact CG-CD2 4.34Å; P179-Y190 HydrophobicContact CG-CE1 4.21Å; P179-Y190 HydrophobicContact CG-CE2 4.2Å; P179-Y190 HydrophobicContact CG-CG 4.44Å; P179-Y190 WeakPolarHBondContact CG-O 3.29Å
180R68.7Low78.4Confident231 Ų23176.7 Ų76.787%0.87241%0.408SS*.G310 helixtrans-55.7-20.7174.5-59.9-67.9-165.7-146.2-0.9113.4N178N178-R180 PolarHBondContact O-N 3.42Å
181L61.7Low78.3Confident149 Ų14979.9 Ų79.978%0.7843%0.429SS*.G310 helixtrans-89.43.8-173.8-137.778.2000114.4N178 P179N178-L181 WeakPolarHBondContact O-CB 3.45Å; N178-L181 PolarHBondContact O-N 3.35Å; N178-L181 VanDerWaalsContact O-N 3.09Å; P179-L181 PolarHBondContact O-N 2.82Å
182G53Low78.2Confident59 Ų5976.7 Ų76.761%0.60841%0.411SS*.THydrogen-bonded Turntrans125.127.1170.300000116.7P179 Q184P179-G182 PolarHBondContact O-N 2.66Å; G182-Q184 PolarHBondContact O-N 3.5Å
183S53.5Low78.3Confident21 Ų2177 Ų7715%0.14740%0.398CS..  trans-82.2103.1176.4-177.40000110.4P179 S185 Y190P179-S183 PolarHBondContact O-N 3.02Å; S183-S185 PolarHBondContact OG-OG 3.11Å; S183-Y190 PolarHBondContact OG-OH 3.11Å
184Q61.2Low78.4Confident194 Ų19473 Ų7391%0.90738%0.38SS*.  trans-811.1168-69.6-159.964.700113.1G182 T186G182-Q184 PolarHBondContact O-N 3.5Å; Q184-T186 VanDerWaalsContact C-N 3.3Å; Q184-T186 PolarHBondContact O-N 2.84Å
185S65.5Low78.6Confident29 Ų2972.2 Ų72.220%0.20338%0.38CS..SBendtrans-77.6-15-173.552.80000114L175 S183L175-S185 WeakPolarHBondContact CD2-OG 3.39Å; S183-S185 PolarHBondContact OG-OG 3.11Å
186T64.4Low78.7Confident12 Ų1275.9 Ų75.97%0.07440%0.403CS..  trans-140140.3176.562.40000108.9K170 L175 Q184 S188 Y190 F201 D208K170-T186 HydrophobicContact CD-CG2 4.11Å; L175-T186 HydrophobicContact CD2-CG2 3.96Å; Q184-T186 VanDerWaalsContact C-N 3.3Å; Q184-T186 PolarHBondContact O-N 2.84Å; T186-S188 VanDerWaalsContact C-N 3.31Å; T186-S188 PolarHBondContact OG1-O 2.93Å; T186-Y190 HydrophobicContact CG2-CD1 4.4Å; T186-Y190 HydrophobicContact CG2-CE1 4.23Å; T186-Y190 WeakPolarHBondContact OG1-CD1 3.33Å; T186-Y190 WeakPolarHBondContact OG1-CE1 3.44Å; T186-F201 HydrophobicContact CG2-CE1 4.16Å; T186-D208 VanDerWaalsContact CB-OD1 3.31Å; T186-D208 WeakPolarHBondContact CB-OD1 3.38Å
187N69.4Low79.1Confident129 Ų12972.9 Ų72.969%0.6939%0.387SS*.SBendtrans-84.7-12.2171.9-89.2-11.8000112.8L207N187-L207 HydrophobicContact CB-CD1 4.44Å; N187-L207 WeakPolarHBondContact ND2-CD1 3.3Å
188S75.8Confident79.6Confident10 Ų1069.5 Ų69.57%0.0737%0.373CS..SBendtrans-91.5146-176.1-63.10000112.1T186 Y190 T203 S205 D208T186-S188 VanDerWaalsContact C-N 3.31Å; T186-S188 PolarHBondContact OG1-O 2.93Å; S188-Y190 PolarHBondContact O-N 3.29Å; S188-T203 WeakPolarHBondContact CB-O 3.32Å; S188-T203 PolarHBondContact OG-O 2.76Å; S188-S205 PolarHBondContact OG-N 3.03Å; S188-S205 PolarHBondContact OG-OG 2.79Å; S188-D208 VanDerWaalsContact CB-OD2 3.25Å; S188-D208 WeakPolarHBondContact CB-OD2 3.48Å; S188-D208 PolarHBondContact OG-OD2 2.9Å
189S86.9Confident80.4Confident48 Ų4864.2 Ų64.234%0.33635%0.345SS..  trans-70.8121.5167.5-177.10000109.1N202S189-N202 PolarHBondContact O-N 3.29Å; S189-N202 VanDerWaalsContact O-N 3.08Å
190Y92Very high81.5Confident3 Ų366 Ų661%0.01235%0.35CS..EExtended strand (participates in β ladder)trans-121.4159171.864.4-94.1000111.5L175 L176 P179 S183 T186 S188 M192 L199 Q200 F201L175-Y190 HydrophobicContact CB-CE2 4.41Å; L176-Y190 PolarHBondContact N-OH 2.77Å; L176-Y190 VanDerWaalsContact N-OH 3.16Å; L176-Y190 WeakPolarHBondContact O-CE2 3.27Å; L176-Y190 PolarHBondContact O-OH 3.45Å; P179-Y190 HydrophobicContact CB-CD1 4.28Å; P179-Y190 HydrophobicContact CB-CE1 3.74Å; P179-Y190 HydrophobicContact CB-CE2 4.36Å; P179-Y190 HydrophobicContact CG-CD1 4.37Å; P179-Y190 HydrophobicContact CG-CD2 4.34Å; P179-Y190 HydrophobicContact CG-CE1 4.21Å; P179-Y190 HydrophobicContact CG-CE2 4.2Å; P179-Y190 HydrophobicContact CG-CG 4.44Å; P179-Y190 WeakPolarHBondContact CG-O 3.29Å; S183-Y190 PolarHBondContact OG-OH 3.11Å; T186-Y190 HydrophobicContact CG2-CD1 4.4Å; T186-Y190 HydrophobicContact CG2-CE1 4.23Å; T186-Y190 WeakPolarHBondContact OG1-CD1 3.33Å; T186-Y190 WeakPolarHBondContact OG1-CE1 3.44Å; S188-Y190 PolarHBondContact O-N 3.29Å; Y190-M192 HydrophobicContact CE2-CE 4.25Å; Y190-L199 HydrophobicContact CD2-CD1 3.36Å; Y190-L199 HydrophobicContact CE2-CD1 4.06Å; Y190-L199 HydrophobicContact CG-CD1 3.84Å; Y190-Q200 CarbonylContact C-O 3.58Å; Y190-Q200 WeakPolarHBondContact CA-O 3.41Å; Y190-Q200 WeakPolarHBondContact CB-O 3.24Å; Y190-F201 HydrophobicContact CD1-CE1 4.43Å
191T92.8Very high82.8Confident84 Ų8455 Ų5552%0.51531%0.309SS..EExtended strand (participates in β ladder)trans-121.7134.1170.1-57.90000108.3Q200T191-Q200 PolarHBondContact N-O 3.38Å; T191-Q200 PolarHBondContact O-N 2.98Å
192M94Very high84.1Confident15 Ų1551 Ų517%0.07429%0.289CS..EExtended strand (participates in β ladder)trans-117.3135.1177.8-169.7-176.3-56.900109.5W168 L175 Y190 T194 T198 L199W168-M192 HydrophobicContact CB-CE 3.89Å; W168-M192 HydrophobicContact CG-CE 4.46Å; L175-M192 HydrophobicContact CB-CE 3.71Å; Y190-M192 HydrophobicContact CE2-CE 4.25Å; M192-T194 HydrophobicContact SD-CG2 4.26Å; M192-T198 WeakPolarHBondContact CA-O 3.36Å; M192-L199 HydrophobicContact CB-CD1 4.33Å; M192-L199 HydrophobicContact CE-CD1 4.17Å
193N95.8Very high85.9Confident67 Ų6752 Ų5236%0.35828%0.283SS..EExtended strand (participates in β ladder)trans-113.2106.3167.7-177.2-33000108.5K195 T196 G197 T198N193-K195 PolarHBondContact O-N 2.92Å; N193-K195 WeakPolarHBondContact OD1-CB 3.43Å; N193-K195 PolarHBondContact OD1-N 2.83Å; N193-T196 VanDerWaalsContact CB-OG1 3.23Å; N193-T196 WeakPolarHBondContact CB-OG1 3.38Å; N193-T196 PolarHBondContact ND2-OG1 2.85Å; N193-T196 PolarHBondContact O-N 3.31Å; N193-T196 PolarHBondContact OD1-N 2.76Å; N193-T196 PolarHBondContact OD1-OG1 2.84Å; N193-G197 WeakPolarHBondContact O-CA 3.29Å; N193-G197 PolarHBondContact O-N 3.33Å; N193-T198 WeakPolarHBondContact CB-OG1 3.34Å; N193-T198 PolarHBondContact N-O 2.83Å; N193-T198 PolarHBondContact O-N 3.17Å
194T96.6Very high87.9Confident22 Ų2251.1 Ų51.114%0.13528%0.277CS..THydrogen-bonded Turntrans-68.2-16.5-177.251.10000113.1E165 Y166 E177 M192E165-T194 CarbonylContact C-O 3.59Å; E165-T194 VanDerWaalsContact CA-O 3.31Å; E165-T194 WeakPolarHBondContact CA-O 3.48Å; Y166-T194 WeakPolarHBondContact CD2-O 3.47Å; Y166-T194 PolarHBondContact N-O 2.61Å; E177-T194 HydrophobicContact CB-CG2 4.49Å; E177-T194 HydrophobicContact CG-CG2 4.07Å; E177-T194 VanDerWaalsContact OE1-CG2 3.24Å; E177-T194 WeakPolarHBondContact OE1-CG2 3.5Å; E177-T194 PolarHBondContact OE1-OG1 2.9Å; M192-T194 HydrophobicContact SD-CG2 4.26Å
195K96.5Very high89.3Confident131 Ų13143.2 Ų43.257%0.5724%0.243SC*.THydrogen-bonded Turntrans-90-37.8177.6-58.8-58.6-172.41790113E165 Y166 N193E165-K195 HydrophobicContact CG-CD 4.24Å; E165-K195 IonicContact OE1-NZ 2.6Å; E165-K195 PolarHBondContact OE1-NZ 2.79Å; Y166-K195 WeakPolarHBondContact CE2-O 3.41Å; N193-K195 PolarHBondContact O-N 2.92Å; N193-K195 WeakPolarHBondContact OD1-CB 3.43Å; N193-K195 PolarHBondContact OD1-N 2.83Å
196T96.6Very high90.6Very high78 Ų7847.8 Ų47.848%0.47926%0.259SS..THydrogen-bonded Turntrans-92-14.2178.6600000113N193 T198N193-T196 VanDerWaalsContact CB-OG1 3.23Å; N193-T196 WeakPolarHBondContact CB-OG1 3.38Å; N193-T196 PolarHBondContact ND2-OG1 2.85Å; N193-T196 PolarHBondContact O-N 3.31Å; N193-T196 PolarHBondContact OD1-N 2.76Å; N193-T196 PolarHBondContact OD1-OG1 2.84Å; T196-T198 VanDerWaalsContact C-N 3.29Å; T196-T198 PolarHBondContact O-N 2.64Å; T196-T198 PolarHBondContact OG1-OG1 3.23Å
197G97.6Very high91.9Very high0 Ų052.5 Ų52.50%028%0.284CS..THydrogen-bonded Turntrans75.615.8-177.600000114.2C155 Y166 W168 N193C155-G197 PolarHBondContact N-O 2.84Å; C155-G197 VanDerWaalsContact N-O 3.12Å; Y166-G197 VanDerWaalsContact CD2-CA 3.43Å; Y166-G197 VanDerWaalsContact CD2-N 3.35Å; W168-G197 WeakPolarHBondContact CZ2-O 3.38Å; W168-G197 PolarHBondContact NE1-O 3.44Å; N193-G197 WeakPolarHBondContact O-CA 3.29Å; N193-G197 PolarHBondContact O-N 3.33Å
198T97.7Very high93Very high35 Ų3546.4 Ų46.422%0.21525%0.251CS..EExtended strand (participates in β ladder)trans-87.6131.7-179.157.70000111.4L153 R154 M192 N193 T196L153-T198 WeakPolarHBondContact O-CA 3.44Å; R154-T198 HydrophobicContact CG-CG2 4.42Å; M192-T198 WeakPolarHBondContact CA-O 3.36Å; N193-T198 WeakPolarHBondContact CB-OG1 3.34Å; N193-T198 PolarHBondContact N-O 2.83Å; N193-T198 PolarHBondContact O-N 3.17Å; T196-T198 VanDerWaalsContact C-N 3.29Å; T196-T198 PolarHBondContact O-N 2.64Å; T196-T198 PolarHBondContact OG1-OG1 3.23Å
199L96.8Very high94Very high0 Ų047.5 Ų47.50%026%0.257CS..EExtended strand (participates in β ladder)trans-120.7113.5169.2169.965.7000108.5L153 W168 L175 Y190 M192 F201 Y212L153-L199 HydrophobicContact CB-CB 4.27Å; L153-L199 HydrophobicContact CD2-CD2 4.21Å; L153-L199 PolarHBondContact N-O 2.99Å; L153-L199 PolarHBondContact O-N 2.75Å; W168-L199 HydrophobicContact CB-CD2 3.83Å; W168-L199 HydrophobicContact CD2-CB 4.14Å; W168-L199 HydrophobicContact CD2-CD2 4.04Å; W168-L199 HydrophobicContact CG-CB 3.91Å; W168-L199 HydrophobicContact CG-CD2 3.74Å; W168-L199 HydrophobicContact CG-CG 4.42Å; L175-L199 HydrophobicContact CD1-CD1 4.49Å; L175-L199 HydrophobicContact CD1-CD2 3.51Å; Y190-L199 HydrophobicContact CD2-CD1 3.36Å; Y190-L199 HydrophobicContact CE2-CD1 4.06Å; Y190-L199 HydrophobicContact CG-CD1 3.84Å; M192-L199 HydrophobicContact CB-CD1 4.33Å; M192-L199 HydrophobicContact CE-CD1 4.17Å; L199-F201 HydrophobicContact CD2-CE2 4.05Å; L199-F201 HydrophobicContact CD2-CZ 4.19Å; L199-F201 HydrophobicContact CG-CE2 4.09Å; L199-F201 HydrophobicContact CG-CZ 4.46Å; L199-Y212 HydrophobicContact CD2-CD1 4.43Å; L199-Y212 HydrophobicContact CD2-CE1 4.41Å
200Q95.6Very high94.4Very high68 Ų6845.4 Ų45.432%0.31824%0.243SC..EExtended strand (participates in β ladder)trans-115.1122-175.3-175.2-178.7-16.600110.8V150 V151 Y190 T191V150-Q200 HydrophobicContact CG1-CG 4.14Å; V151-Q200 CarbonylContact O-C 3.58Å; V151-Q200 WeakPolarHBondContact O-CA 3.29Å; Y190-Q200 CarbonylContact C-O 3.58Å; Y190-Q200 WeakPolarHBondContact CA-O 3.41Å; Y190-Q200 WeakPolarHBondContact CB-O 3.24Å; T191-Q200 PolarHBondContact N-O 3.38Å; T191-Q200 PolarHBondContact O-N 2.98Å
201F94.4Very high94.7Very high0 Ų050.1 Ų50.10%027%0.265CS..EExtended strand (participates in β ladder)trans-88124.8168.8-64.6-89000109.2V150 V151 L153 T186 Y190 L199 V204 D208 Y212 M230V150-F201 WeakPolarHBondContact CA-O 3.2Å; V150-F201 WeakPolarHBondContact CG1-O 3.44Å; V151-F201 HydrophobicContact CB-CB 4.46Å; V151-F201 PolarHBondContact N-O 3.41Å; V151-F201 VanDerWaalsContact N-O 3.11Å; V151-F201 PolarHBondContact O-N 3.19Å; L153-F201 HydrophobicContact CD1-CD2 4.07Å; L153-F201 HydrophobicContact CD1-CE2 3.89Å; L153-F201 HydrophobicContact CD2-CE2 4.5Å; T186-F201 HydrophobicContact CG2-CE1 4.16Å; Y190-F201 HydrophobicContact CD1-CE1 4.43Å; L199-F201 HydrophobicContact CD2-CE2 4.05Å; L199-F201 HydrophobicContact CD2-CZ 4.19Å; L199-F201 HydrophobicContact CG-CE2 4.09Å; L199-F201 HydrophobicContact CG-CZ 4.46Å; F201-V204 HydrophobicContact CB-CB 4.32Å; F201-D208 HydrophobicContact CE1-CB 4.37Å; F201-Y212 HydrophobicContact CE2-CE1 4.26Å; F201-Y212 AromaticContact CZ-CE1 3.88Å; F201-Y212 HydrophobicContact CZ-CE1 3.88Å; F201-M230 HydrophobicContact CE2-CE 4.3Å
202N90.7Very high94.9Very high66 Ų6646.1 Ų46.135%0.35324%0.241SC..SBendtrans-74.1-39.2177.6-69.6-21.5000111.7V150 S189V150-N202 VanDerWaalsContact CG2-O 3.32Å; V150-N202 WeakPolarHBondContact CG2-O 3.41Å; S189-N202 PolarHBondContact O-N 3.29Å; S189-N202 VanDerWaalsContact O-N 3.08Å
203T90.8Very high95.1Very high79 Ų7946.1 Ų46.149%0.48524%0.243SC..SBendtrans-141.9104.517451.40000107.3S188S188-T203 WeakPolarHBondContact CB-O 3.32Å; S188-T203 PolarHBondContact OG-O 2.76Å
204V93.9Very high95.2Very high3 Ų343 Ų432%0.01823%0.226CC..  trans-75.3149.5178.974.90000110.9A145 L146 S147 G148 T149 V151 F201 D208 M230 V232A145-V204 HydrophobicContact CB-CG1 4.24Å; L146-V204 WeakPolarHBondContact O-CG1 3.24Å; S147-V204 CarbonylContact C-O 3.57Å; S147-V204 WeakPolarHBondContact CA-O 3.31Å; G148-V204 PolarHBondContact N-O 2.83Å; T149-V204 PolarHBondContact O-N 2.02Å; V151-V204 HydrophobicContact CG2-CB 4.11Å; V151-V204 HydrophobicContact CG2-CG1 3.87Å; F201-V204 HydrophobicContact CB-CB 4.32Å; V204-D208 HydrophobicContact CG2-CB 3.84Å; V204-M230 HydrophobicContact CG2-CE 4.16Å; V204-V232 HydrophobicContact CB-CG1 4.48Å; V204-V232 HydrophobicContact CG1-CG1 3.84Å; V204-V232 HydrophobicContact CG2-CB 4.43Å; V204-V232 HydrophobicContact CG2-CG1 4.01Å; V204-V232 HydrophobicContact CG2-CG2 3.57Å
205S92.2Very high95.3Very high29 Ų2942.5 Ų42.520%0.20322%0.222CC..  trans-128.4161.2177.874.70000111.1S188 L207 D208 V232S188-S205 PolarHBondContact OG-N 3.03Å; S188-S205 PolarHBondContact OG-OG 2.79Å; S205-L207 PolarHBondContact O-N 2.84Å; S205-D208 PolarHBondContact N-OD2 2.76Å; S205-D208 WeakPolarHBondContact O-CB 3.48Å; S205-D208 PolarHBondContact O-N 2.65Å; S205-D208 PolarHBondContact OG-OD2 2.92Å; S205-V232 VanDerWaalsContact C-CG1 3.49Å; S205-V232 WeakPolarHBondContact O-CB 3.41Å; S205-V232 WeakPolarHBondContact O-CG1 3.33Å
206K92.5Very high95.4Very high124 Ų12436.3 Ų36.354%0.53920%0.195SC..G310 helixtrans-50.7-33176.7-173.3166.9-176.3174.50114.2S147 D208 T209 D234S147-K206 PolarHBondContact OG-N 2.95Å; K206-D208 VanDerWaalsContact C-N 3.26Å; K206-D208 PolarHBondContact O-N 2.82Å; K206-T209 WeakPolarHBondContact O-CB 3.27Å; K206-T209 PolarHBondContact O-N 2.86Å; K206-T209 PolarHBondContact O-OG1 3.1Å; K206-D234 WeakPolarHBondContact CD-OD2 3.49Å
207L91.2Very high95.5Very high112 Ų11237.8 Ų37.859%0.58619%0.192SC*.G310 helixtrans-72.7-16.8179.4-66.7169.6000113.5K170 N187 S205 T209K170-L207 PolarHBondContact NZ-O 2.82Å; N187-L207 HydrophobicContact CB-CD1 4.44Å; N187-L207 WeakPolarHBondContact ND2-CD1 3.3Å; S205-L207 PolarHBondContact O-N 2.84Å; L207-T209 PolarHBondContact O-N 2.84Å
208D93.1Very high95.5Very high0 Ų038.9 Ų38.90%020%0.198CC..G310 helixtrans-79.2-2.3172.7-52.8-53.1000112K170 T186 S188 F201 V204 S205 K206 G210 Y212 M230 V232K170-D208 WeakPolarHBondContact CE-O 3.42Å; T186-D208 VanDerWaalsContact CB-OD1 3.31Å; T186-D208 WeakPolarHBondContact CB-OD1 3.38Å; S188-D208 VanDerWaalsContact CB-OD2 3.25Å; S188-D208 WeakPolarHBondContact CB-OD2 3.48Å; S188-D208 PolarHBondContact OG-OD2 2.9Å; F201-D208 HydrophobicContact CE1-CB 4.37Å; V204-D208 HydrophobicContact CG2-CB 3.84Å; S205-D208 PolarHBondContact N-OD2 2.76Å; S205-D208 WeakPolarHBondContact O-CB 3.48Å; S205-D208 PolarHBondContact O-N 2.65Å; S205-D208 PolarHBondContact OG-OD2 2.92Å; K206-D208 VanDerWaalsContact C-N 3.26Å; K206-D208 PolarHBondContact O-N 2.82Å; D208-G210 PolarHBondContact O-N 3.01Å; D208-Y212 WeakPolarHBondContact O-CE2 3.42Å; D208-Y212 PolarHBondContact O-OH 3.37Å; D208-M230 HydrophobicContact CB-CE 4.41Å; D208-V232 HydrophobicContact CB-CG2 4.49Å
209T95.5Very high95.5Very high33 Ų3341.7 Ų41.720%0.20222%0.219CC..  trans-55.7132165.6-63.90000109.9K170 K206 L207 M230 V232K170-T209 WeakPolarHBondContact CE-O 3.4Å; K170-T209 PolarHBondContact NZ-O 2.81Å; K206-T209 WeakPolarHBondContact O-CB 3.27Å; K206-T209 PolarHBondContact O-N 2.86Å; K206-T209 PolarHBondContact O-OG1 3.1Å; L207-T209 PolarHBondContact O-N 2.84Å; T209-M230 WeakPolarHBondContact CA-O 3.49Å; T209-V232 PolarHBondContact OG1-N 3.04Å
210G95.6Very high95.5Very high5 Ų543.8 Ų43.85%0.05223%0.232CC..EExtended strand (participates in β ladder)trans169.5-179.8-178.900000113.2D171 D208 R229 M230D171-G210 VanDerWaalsContact OD1-CA 3.3Å; D171-G210 WeakPolarHBondContact OD1-CA 3.44Å; D208-G210 PolarHBondContact O-N 3.01Å; G210-R229 WeakPolarHBondContact O-CA 3.49Å; G210-M230 PolarHBondContact N-O 3.46Å; G210-M230 VanDerWaalsContact N-O 3.08Å; G210-M230 PolarHBondContact O-N 2.96Å
211E97.8Very high95.7Very high101 Ų10141.4 Ų41.447%0.47223%0.225SC..EExtended strand (participates in β ladder)trans-94.3116.7173.7-173.5175.6-149.100110.5K170 D171 G227K170-E211 CarbonylContact C-O 3.6Å; K170-E211 WeakPolarHBondContact CA-O 3.42Å; D171-E211 PolarHBondContact N-O 2.82Å; D171-E211 PolarHBondContact OD1-N 2.88Å; E211-G227 WeakPolarHBondContact OE1-CA 3.27Å
212Y97.9Very high95.8Very high0 Ų047.2 Ų47.20%025%0.248CC..EExtended strand (participates in β ladder)trans-101.9132.4-179-70.8-95.4000111.1V141 L153 F169 K170 L175 L199 F201 D208 G227 K228 M230V141-Y212 HydrophobicContact CG1-CD2 4.4Å; L153-Y212 HydrophobicContact CD2-CD1 3.58Å; L153-Y212 HydrophobicContact CD2-CD2 4.35Å; L153-Y212 HydrophobicContact CD2-CE1 4.17Å; L153-Y212 HydrophobicContact CD2-CG 3.67Å; F169-Y212 VanDerWaalsContact O-CA 3.3Å; F169-Y212 WeakPolarHBondContact O-CA 3.44Å; K170-Y212 HydrophobicContact CB-CD1 4.24Å; K170-Y212 HydrophobicContact CB-CE1 3.88Å; K170-Y212 HydrophobicContact CD-CE1 4.24Å; K170-Y212 WeakPolarHBondContact CD-OH 3.17Å; K170-Y212 WeakPolarHBondContact CE-OH 3.28Å; K170-Y212 HydrophobicContact CG-CE1 4Å; K170-Y212 HydrophobicContact CG-CE2 4.28Å; L175-Y212 HydrophobicContact CD1-CE1 4.22Å; L199-Y212 HydrophobicContact CD2-CD1 4.43Å; L199-Y212 HydrophobicContact CD2-CE1 4.41Å; F201-Y212 HydrophobicContact CE2-CE1 4.26Å; F201-Y212 AromaticContact CZ-CE1 3.88Å; F201-Y212 HydrophobicContact CZ-CE1 3.88Å; D208-Y212 WeakPolarHBondContact O-CE2 3.42Å; D208-Y212 PolarHBondContact O-OH 3.37Å; Y212-G227 CarbonylContact O-C 3.43Å; Y212-G227 WeakPolarHBondContact O-CA 3.31Å; Y212-K228 PolarHBondContact N-O 2.79Å; Y212-K228 PolarHBondContact O-N 3.14Å; Y212-M230 HydrophobicContact CD2-CB 3.99Å; Y212-M230 HydrophobicContact CD2-CE 4.46Å; Y212-M230 HydrophobicContact CE2-CB 4.02Å; Y212-M230 HydrophobicContact CE2-CE 3.63Å
213S98.2Very high96.2Very high16 Ų1650.1 Ų50.111%0.11225%0.254CS..EExtended strand (participates in β ladder)trans-134155169.658.30000109.9W168 F169W168-S213 CarbonylContact C-O 3.57Å; F169-S213 PolarHBondContact N-O 2.77Å; F169-S213 PolarHBondContact O-N 2.76Å
214C98.4Very high96.6Very high0 Ų051.6 Ų51.60%025%0.25CS..EExtended strand (participates in β ladder)trans-125.5139.6176.1162.60000110.1C155 T167 W168 R224 C225C155-C214 HydrophobicContact CB-CB 3.54Å; C155-C214 WeakPolarHBondContact CB-SG 3.42Å; C155-C214 WeakPolarHBondContact SG-CB 3.48Å; C155-C214 CovalentContact SG-SG 2.03Å; C155-C214 PolarHBondContact SG-SG 2.81Å; T167-C214 CarbonylContact O-C 3.58Å; T167-C214 WeakPolarHBondContact O-CA 3.3Å; W168-C214 HydrophobicContact CD2-CB 3.78Å; W168-C214 HydrophobicContact CE3-CB 3.71Å; W168-C214 HydrophobicContact CG-CB 4.45Å; W168-C214 HydrophobicContact CH2-CB 3.98Å; W168-C214 HydrophobicContact CZ2-CB 4.07Å; W168-C214 HydrophobicContact CZ3-CB 3.8Å; C214-R224 WeakPolarHBondContact O-CA 3.21Å; C214-R224 WeakPolarHBondContact O-CG 3.45Å; C214-C225 PolarHBondContact N-SG 2.93Å; C214-C225 PolarHBondContact O-N 3.48Å
215E98.5Very high96.8Very high13 Ų1351.8 Ų51.86%0.06125%0.252CS..EExtended strand (participates in β ladder)trans-103.7127.3172-179.6177115.700109.9Y166 T167 F169 R217 Y222 R223 R224Y166-E215 CarbonylContact C-O 3.51Å; Y166-E215 VanDerWaalsContact CA-O 3.27Å; Y166-E215 WeakPolarHBondContact CA-O 3.03Å; T167-E215 PolarHBondContact N-O 2.94Å; T167-E215 PolarHBondContact O-N 2.99Å; F169-E215 HydrophobicContact CE2-CB 3.76Å; E215-R217 IonicContact OE1-CZ 3.3Å; E215-R217 VanDerWaalsContact OE1-CZ 3.3Å; E215-R217 IonicContact OE1-NE 2.99Å; E215-R217 PolarHBondContact OE1-NE 3.09Å; E215-R217 IonicContact OE1-NH2 2.92Å; E215-R217 PolarHBondContact OE1-NH2 3.35Å; E215-Y222 HydrophobicContact CG-CD2 4.06Å; E215-R223 CarbonylContact C-O 3.59Å; E215-R223 WeakPolarHBondContact CA-O 3.37Å; E215-R224 HydrophobicContact CB-CB 4.42Å; E215-R224 HydrophobicContact CB-CG 4.48Å; E215-R224 IonicContact OE2-CZ 3.48Å; E215-R224 IonicContact OE2-NE 3.71Å; E215-R224 IonicContact OE2-NH2 2.66Å; E215-R224 PolarHBondContact OE2-NH2 2.65Å
216A98.7Very high97Very high0 Ų055 Ų550%027%0.272CS..EExtended strand (participates in β ladder)trans-95.5130.7165.800000109P134 P137 D157 P164 E165 Y166 Y222 R223P134-A216 HydrophobicContact CB-CB 3.93Å; P134-A216 HydrophobicContact CG-CB 4.45Å; P137-A216 HydrophobicContact CB-CB 4.12Å; P137-A216 HydrophobicContact CG-CB 4.01Å; D157-A216 HydrophobicContact CB-CB 4.02Å; P164-A216 HydrophobicContact CB-CB 4.01Å; P164-A216 HydrophobicContact CG-CB 4.09Å; E165-A216 CarbonylContact O-C 3.59Å; E165-A216 WeakPolarHBondContact O-CA 3.26Å; Y166-A216 HydrophobicContact CD1-CB 3.93Å; Y166-A216 HydrophobicContact CE1-CB 3.73Å; A216-Y222 CarbonylContact O-C 3.58Å; A216-Y222 WeakPolarHBondContact O-CA 3.01Å; A216-Y222 WeakPolarHBondContact O-CB 3.33Å; A216-R223 PolarHBondContact N-O 2.97Å; A216-R223 PolarHBondContact O-N 3.42Å
217R98.4Very high97.3Very high110 Ų11050.6 Ų50.642%0.41526%0.261SS..EExtended strand (participates in β ladder)trans-137.2135.1-175.7173.9176.3-66.7-84-2.5111.9P164 E165 E215 G221 Y222P164-R217 CarbonylContact C-O 3.56Å; P164-R217 WeakPolarHBondContact CA-O 3.37Å; P164-R217 WeakPolarHBondContact CB-O 3.04Å; E165-R217 PolarHBondContact N-O 2.97Å; E165-R217 PolarHBondContact O-N 3.06Å; E215-R217 IonicContact OE1-CZ 3.3Å; E215-R217 VanDerWaalsContact OE1-CZ 3.3Å; E215-R217 IonicContact OE1-NE 2.99Å; E215-R217 PolarHBondContact OE1-NE 3.09Å; E215-R217 IonicContact OE1-NH2 2.92Å; E215-R217 PolarHBondContact OE1-NH2 3.35Å; R217-G221 WeakPolarHBondContact CA-O 3.46Å; R217-Y222 VanDerWaalsContact NH2-CD1 3.26Å
218N98.2Very high97.6Very high22 Ų2249.6 Ų49.612%0.11825%0.252CS..  trans-134.1-168.7166.772.510.5000111V132 P134 P162 P164 V220 G221V132-N218 PolarHBondContact O-ND2 3.16Å; P134-N218 WeakPolarHBondContact CD-OD1 3.18Å; P134-N218 HydrophobicContact CG-CB 4.4Å; P162-N218 WeakPolarHBondContact O-CB 3.33Å; P162-N218 PolarHBondContact O-ND2 2.6Å; P164-N218 HydrophobicContact CB-CB 4.39Å; N218-V220 PolarHBondContact O-N 2.94Å; N218-V220 WeakPolarHBondContact OD1-CB 3.21Å; N218-V220 PolarHBondContact OD1-N 3.08Å; N218-G221 PolarHBondContact N-O 3.13Å; N218-G221 PolarHBondContact OD1-N 2.99Å; N218-G221 VanDerWaalsContact OD1-N 3.15Å; N218-G221 PolarHBondContact OD1-O 3.04Å
219S97.2Very high97.9Very high94 Ų9457.9 Ų57.966%0.65728%0.284SS*.SBendtrans-65.4-19.9-179.353.40000114.6
220V97.7Very high98Very high45 Ų4556.3 Ų56.327%0.27327%0.274SS..SBendtrans-90.6-38.2-179.1-171.70000111.2V41 L131 A133 N218V41-V220 HydrophobicContact CG1-CG1 3.64Å; V41-V220 HydrophobicContact CG2-CG1 4.31Å; V41-V220 HydrophobicContact CG2-CG2 4.44Å; L131-V220 HydrophobicContact CB-CG2 3.4Å; L131-V220 VanDerWaalsContact CB-CG2 3.4Å; L131-V220 HydrophobicContact CD1-CG2 4.41Å; A133-V220 HydrophobicContact CB-CB 4.14Å; A133-V220 HydrophobicContact CB-CG1 3.84Å; N218-V220 PolarHBondContact O-N 2.94Å; N218-V220 WeakPolarHBondContact OD1-CB 3.21Å; N218-V220 PolarHBondContact OD1-N 3.08Å
221G98Very high98.1Very high17 Ų1760.3 Ų60.318%0.17529%0.292CS..  trans177.5-165.2-177.900000113.9P134 R217 N218P134-G221 WeakPolarHBondContact CD-O 3.32Å; R217-G221 WeakPolarHBondContact CA-O 3.46Å; N218-G221 PolarHBondContact N-O 3.13Å; N218-G221 PolarHBondContact OD1-N 2.99Å; N218-G221 VanDerWaalsContact OD1-N 3.15Å; N218-G221 PolarHBondContact OD1-O 3.04Å
222Y98.3Very high98Very high122 Ų12255.6 Ų55.648%0.47827%0.269SS..EExtended strand (participates in β ladder)trans-145.1154.4-179.468.1-82.4000111.8E215 A216 R217E215-Y222 HydrophobicContact CG-CD2 4.06Å; A216-Y222 CarbonylContact O-C 3.58Å; A216-Y222 WeakPolarHBondContact O-CA 3.01Å; A216-Y222 WeakPolarHBondContact O-CB 3.33Å; R217-Y222 VanDerWaalsContact NH2-CD1 3.26Å
223R98.4Very high97.8Very high127 Ų12759 Ų5948%0.47929%0.288SS..EExtended strand (participates in β ladder)trans-144.1147.2172.2-71.9-62.3-177.2-86.2-0.5109.8P134 A135 E215 A216P134-R223 WeakPolarHBondContact O-CG 3.37Å; A135-R223 VanDerWaalsContact O-CB 3.26Å; A135-R223 WeakPolarHBondContact O-CB 3.44Å; E215-R223 CarbonylContact C-O 3.59Å; E215-R223 WeakPolarHBondContact CA-O 3.37Å; A216-R223 PolarHBondContact N-O 2.97Å; A216-R223 PolarHBondContact O-N 3.42Å
224R98.1Very high97.5Very high110 Ų11062.7 Ų62.742%0.41531%0.306SS..EExtended strand (participates in β ladder)trans-119.3138.3-179.2-172.1175.1-67.51492.8110.2C214 E215C214-R224 WeakPolarHBondContact O-CA 3.21Å; C214-R224 WeakPolarHBondContact O-CG 3.45Å; E215-R224 HydrophobicContact CB-CB 4.42Å; E215-R224 HydrophobicContact CB-CG 4.48Å; E215-R224 IonicContact OE2-CZ 3.48Å; E215-R224 IonicContact OE2-NE 3.71Å; E215-R224 IonicContact OE2-NH2 2.66Å; E215-R224 PolarHBondContact OE2-NH2 2.65Å
225C98.3Very high97Very high7 Ų767.1 Ų67.15%0.04733%0.329CS..PPolyproline II helixtrans-73.6155.9173.2680000111.6V136 P137 C139 C214V136-C225 HydrophobicContact CG1-CB 4.44Å; P137-C225 HydrophobicContact CG-CB 4.17Å; P137-C225 VanDerWaalsContact O-CB 3.25Å; P137-C225 WeakPolarHBondContact O-CB 3.45Å; C139-C225 HydrophobicContact CB-CB 3.84Å; C139-C225 WeakPolarHBondContact CB-SG 2.95Å; C139-C225 WeakPolarHBondContact SG-CB 3.21Å; C139-C225 CovalentContact SG-SG 2.02Å; C139-C225 PolarHBondContact SG-SG 3.46Å; C214-C225 PolarHBondContact N-SG 2.93Å; C214-C225 PolarHBondContact O-N 3.48Å
226P97.9Very high96.5Very high98 Ų9871.7 Ų71.764%0.63635%0.354SS*.PPolyproline II helixtrans-55.3146.5168.5-22.633.5000111.1
227G97.9Very high96.1Very high30 Ų3076.7 Ų76.731%0.30938%0.38SS..PPolyproline II helixtrans-61.6137.8174.800000111.7E211 Y212E211-G227 WeakPolarHBondContact OE1-CA 3.27Å; Y212-G227 CarbonylContact O-C 3.43Å; Y212-G227 WeakPolarHBondContact O-CA 3.31Å
228K98.4Very high95.6Very high92 Ų9275.9 Ų75.940%0.439%0.391SS..EExtended strand (participates in β ladder)trans-120.4126.4174.3-70.4-168.9174.6-169.90109.2C139 V141 Y212C139-K228 WeakPolarHBondContact O-CD 3.46Å; C139-K228 WeakPolarHBondContact O-CE 3.25Å; C139-K228 PolarHBondContact O-NZ 2.97Å; V141-K228 HydrophobicContact CB-CB 3.74Å; V141-K228 HydrophobicContact CB-CD 4.21Å; V141-K228 HydrophobicContact CG1-CB 4.23Å; V141-K228 HydrophobicContact CG2-CB 3.98Å; V141-K228 HydrophobicContact CG2-CD 4.38Å; Y212-K228 PolarHBondContact N-O 2.79Å; Y212-K228 PolarHBondContact O-N 3.14Å
229R98Very high95.3Very high173 Ų17376.3 Ų76.365%0.65340%0.4SS*.EExtended strand (participates in β ladder)trans-81127.5-179.1-170.6156.6-172.8-161.8-1.8111.4G210G210-R229 WeakPolarHBondContact O-CA 3.49Å
230M97.6Very high95.1Very high0 Ų076 Ų760%039%0.391CS..EExtended strand (participates in β ladder)trans-108.5123.2168-177.5174.677.300108.5V141 P142 V151 L153 F201 V204 D208 T209 G210 Y212 V232V141-M230 HydrophobicContact CG1-CB 3.87Å; P142-M230 HydrophobicContact CG-CG 4.35Å; P142-M230 HydrophobicContact CG-SD 3.93Å; P142-M230 WeakPolarHBondContact O-CA 3.33Å; P142-M230 WeakPolarHBondContact O-CB 3.14Å; P142-M230 WeakPolarHBondContact O-CG 2.98Å; V151-M230 HydrophobicContact CG1-SD 3.93Å; L153-M230 HydrophobicContact CD1-SD 4.21Å; F201-M230 HydrophobicContact CE2-CE 4.3Å; V204-M230 HydrophobicContact CG2-CE 4.16Å; D208-M230 HydrophobicContact CB-CE 4.41Å; T209-M230 WeakPolarHBondContact CA-O 3.49Å; G210-M230 PolarHBondContact N-O 3.46Å; G210-M230 VanDerWaalsContact N-O 3.08Å; G210-M230 PolarHBondContact O-N 2.96Å; Y212-M230 HydrophobicContact CD2-CB 3.99Å; Y212-M230 HydrophobicContact CD2-CE 4.46Å; Y212-M230 HydrophobicContact CE2-CB 4.02Å; Y212-M230 HydrophobicContact CE2-CE 3.63Å; M230-V232 HydrophobicContact CE-CG2 3.99Å; M230-V232 HydrophobicContact CG-CG2 4.36Å
231Q97.6Very high95Very high90 Ų9078.6 Ų78.642%0.42140%0.402SS..EExtended strand (participates in β ladder)trans-102.2127.4172.8-179.5171-23.400110.2S143 S144 A145 D233S143-Q231 PolarHBondContact O-N 3.06Å; S144-Q231 CarbonylContact C-O 3.55Å; S144-Q231 WeakPolarHBondContact CA-O 3.35Å; A145-Q231 PolarHBondContact N-O 2.97Å; Q231-D233 PolarHBondContact NE2-OD1 2.86Å; Q231-D233 PolarHBondContact NE2-OD2 2.86Å
232V95.9Very high94.9Very high1 Ų180.3 Ų80.31%0.00642%0.415CS..EExtended strand (participates in β ladder)trans-110.1114.9177.9-172.80000108.5A145 V204 S205 D208 T209 M230A145-V232 HydrophobicContact CB-CG2 4.42Å; A145-V232 WeakPolarHBondContact O-CA 3.38Å; V204-V232 HydrophobicContact CB-CG1 4.48Å; V204-V232 HydrophobicContact CG1-CG1 3.84Å; V204-V232 HydrophobicContact CG2-CB 4.43Å; V204-V232 HydrophobicContact CG2-CG1 4.01Å; V204-V232 HydrophobicContact CG2-CG2 3.57Å; S205-V232 VanDerWaalsContact C-CG1 3.49Å; S205-V232 WeakPolarHBondContact O-CB 3.41Å; S205-V232 WeakPolarHBondContact O-CG1 3.33Å; D208-V232 HydrophobicContact CB-CG2 4.49Å; T209-V232 PolarHBondContact OG1-N 3.04Å; M230-V232 HydrophobicContact CE-CG2 3.99Å; M230-V232 HydrophobicContact CG-CG2 4.36Å
233D94.6Very high94.8Very high72 Ų7277.1 Ų77.139%0.38541%0.414SS..EExtended strand (participates in β ladder)trans-104.5144.3-178.2-64.1-47.7000110.7A145 L146 S147 Q231A145-D233 PolarHBondContact O-N 2.87Å; L146-D233 WeakPolarHBondContact CA-O 3.42Å; S147-D233 PolarHBondContact N-O 3.33Å; S147-D233 PolarHBondContact OG-O 3.39Å; Q231-D233 PolarHBondContact NE2-OD1 2.86Å; Q231-D233 PolarHBondContact NE2-OD2 2.86Å
234D91.8Very high94.8Very high93 Ų9375.6 Ų75.650%0.49742%0.418SS..  trans-80.3144.7172.9-61.8-45000110.4S147 K206 N236S147-D234 VanDerWaalsContact CB-OD1 3.22Å; S147-D234 WeakPolarHBondContact CB-OD1 3.48Å; S147-D234 PolarHBondContact OG-OD1 2.03Å; K206-D234 WeakPolarHBondContact CD-OD2 3.49Å; D234-N236 PolarHBondContact O-N 3.03Å
235L87.6Confident94.8Very high94 Ų9474 Ų7449%0.49242%0.42SS..  trans-66.3122.7173-169.662.5000109.7L146 I237 I240L146-L235 HydrophobicContact CD1-CB 3.93Å; L146-L235 HydrophobicContact CD1-CD1 4.11Å; L146-L235 HydrophobicContact CD2-CB 4.46Å; L146-L235 HydrophobicContact CD2-CD1 4.28Å; L235-I237 HydrophobicContact CB-CG1 4.5Å; L235-I237 HydrophobicContact CD2-CG1 4.42Å; L235-I237 HydrophobicContact CG-CG1 4.41Å; L235-I237 PolarHBondContact O-N 2.65Å; L235-I240 HydrophobicContact CD1-CD1 3.88Å; L235-I240 HydrophobicContact CD2-CD1 4.27Å; L235-I240 HydrophobicContact CG-CD1 3.96Å
236N89Confident94.7Very high108 Ų10877.9 Ų77.958%0.57844%0.443SS*.  trans-75.473.5177.4-175.215.1000111.7D234 S238 G239 I240D234-N236 PolarHBondContact O-N 3.03Å; N236-S238 VanDerWaalsContact C-N 3.29Å; N236-S238 PolarHBondContact O-N 2.9Å; N236-G239 PolarHBondContact O-N 3.23Å; N236-G239 PolarHBondContact OD1-N 2.96Å; N236-G239 VanDerWaalsContact OD1-N 3.12Å; N236-I240 WeakPolarHBondContact O-CG1 3.3Å; N236-I240 PolarHBondContact O-N 2.86Å; N236-I240 VanDerWaalsContact O-N 3.1Å
237I88.7Confident94.7Very high106 Ų10677.2 Ų77.254%0.54444%0.438SS..Hα-helixtrans-56.2-44.1-178.4-64.5171.9000110.9L235 G239 I240 I241L235-I237 HydrophobicContact CB-CG1 4.5Å; L235-I237 HydrophobicContact CD2-CG1 4.42Å; L235-I237 HydrophobicContact CG-CG1 4.41Å; L235-I237 PolarHBondContact O-N 2.65Å; I237-G239 VanDerWaalsContact C-N 3.35Å; I237-G239 PolarHBondContact O-N 2.77Å; I237-I240 PolarHBondContact O-N 2.83Å; I237-I241 HydrophobicContact CG2-CD1 3.65Å; I237-I241 HydrophobicContact CG2-CG1 4.26Å; I237-I241 VanDerWaalsContact O-CG1 3.32Å; I237-I241 WeakPolarHBondContact O-CG1 2.98Å; I237-I241 PolarHBondContact O-N 3.31Å
238S89.7Confident94.7Very high92 Ų9278.5 Ų78.564%0.64345%0.445SS*.Hα-helixtrans-61.3-41.2179.9-55.10000112.6N236 I241 A242N236-S238 VanDerWaalsContact C-N 3.29Å; N236-S238 PolarHBondContact O-N 2.9Å; S238-I241 PolarHBondContact O-N 3.3Å; S238-A242 WeakPolarHBondContact O-CB 2.96Å; S238-A242 PolarHBondContact O-N 3.11Å
239G91.8Very high94.7Very high31 Ų3179.2 Ų79.232%0.3245%0.453SS..Hα-helixtrans-65.5-40.317600000112.8N236 I237 A242 A243N236-G239 PolarHBondContact O-N 3.23Å; N236-G239 PolarHBondContact OD1-N 2.96Å; N236-G239 VanDerWaalsContact OD1-N 3.12Å; I237-G239 VanDerWaalsContact C-N 3.35Å; I237-G239 PolarHBondContact O-N 2.77Å; G239-A242 PolarHBondContact O-N 2.95Å; G239-A243 WeakPolarHBondContact O-CB 3.45Å; G239-A243 PolarHBondContact O-N 2.87Å
240I93.1Very high94.6Very high88 Ų8874.9 Ų74.945%0.45145%0.445SS..Hα-helixtrans-63.3-47.8175.6-64.2167.2000110.1L235 N236 I237 A242 A243 V244L235-I240 HydrophobicContact CD1-CD1 3.88Å; L235-I240 HydrophobicContact CD2-CD1 4.27Å; L235-I240 HydrophobicContact CG-CD1 3.96Å; N236-I240 WeakPolarHBondContact O-CG1 3.3Å; N236-I240 PolarHBondContact O-N 2.86Å; N236-I240 VanDerWaalsContact O-N 3.1Å; I237-I240 PolarHBondContact O-N 2.83Å; I240-A242 PolarHBondContact O-N 2.88Å; I240-A243 PolarHBondContact O-N 2.94Å; I240-V244 VanDerWaalsContact O-CG2 3.31Å; I240-V244 WeakPolarHBondContact O-CG2 3.39Å; I240-V244 PolarHBondContact O-N 3.32Å
241I95.1Very high94.6Very high99 Ų9980.2 Ų80.251%0.50847%0.473SS..Hα-helixtrans-59.7-46.9178.3-66.9169.2000110.6I237 S238 A243 V244 V245I237-I241 HydrophobicContact CG2-CD1 3.65Å; I237-I241 HydrophobicContact CG2-CG1 4.26Å; I237-I241 VanDerWaalsContact O-CG1 3.32Å; I237-I241 WeakPolarHBondContact O-CG1 2.98Å; I237-I241 PolarHBondContact O-N 3.31Å; S238-I241 PolarHBondContact O-N 3.3Å; I241-A243 PolarHBondContact O-N 3.12Å; I241-V244 PolarHBondContact O-N 2.95Å; I241-V245 HydrophobicContact CG2-CG2 4.46Å; I241-V245 WeakPolarHBondContact O-CG2 3.35Å; I241-V245 PolarHBondContact O-N 3.38Å
242A96Very high94.5Very high54 Ų5479 Ų7945%0.44647%0.474SS..Hα-helixtrans-60.2-44.1178.800000112.3S238 G239 I240 V244 V245 V246S238-A242 WeakPolarHBondContact O-CB 2.96Å; S238-A242 PolarHBondContact O-N 3.11Å; G239-A242 PolarHBondContact O-N 2.95Å; I240-A242 PolarHBondContact O-N 2.88Å; A242-V244 PolarHBondContact O-N 3.37Å; A242-V245 PolarHBondContact O-N 2.85Å; A242-V246 WeakPolarHBondContact O-CG2 3.28Å; A242-V246 PolarHBondContact O-N 3.42Å
243A96.6Very high94.5Very high55 Ų5583.8 Ų83.846%0.45550%0.503SS..Hα-helixtrans-62.1-43177.400000112.1G239 I240 I241 V245 V246 V247G239-A243 WeakPolarHBondContact O-CB 3.45Å; G239-A243 PolarHBondContact O-N 2.87Å; I240-A243 PolarHBondContact O-N 2.94Å; I241-A243 PolarHBondContact O-N 3.12Å; A243-V245 PolarHBondContact O-N 2.91Å; A243-V246 PolarHBondContact O-N 2.73Å; A243-V247 WeakPolarHBondContact O-CG2 3.43Å; A243-V247 PolarHBondContact O-N 3.22Å
244V97.2Very high94.6Very high95 Ų9584 Ų8458%0.57651%0.51SS*.Hα-helixtrans-61.7-43.4176.6171.80000111.1I240 I241 A242 V247 A248I240-V244 VanDerWaalsContact O-CG2 3.31Å; I240-V244 WeakPolarHBondContact O-CG2 3.39Å; I240-V244 PolarHBondContact O-N 3.32Å; I241-V244 PolarHBondContact O-N 2.95Å; A242-V244 PolarHBondContact O-N 3.37Å; V244-V247 PolarHBondContact O-N 2.87Å; V244-A248 WeakPolarHBondContact O-CB 3.24Å; V244-A248 PolarHBondContact O-N 2.91Å
245V97.5Very high94.7Very high76 Ų7681.2 Ų81.246%0.46150%0.503SS..Hα-helixtrans-62.4-45.5177.1172.20000111.2I241 A242 A243 V247 A248 L249I241-V245 HydrophobicContact CG2-CG2 4.46Å; I241-V245 WeakPolarHBondContact O-CG2 3.35Å; I241-V245 PolarHBondContact O-N 3.38Å; A242-V245 PolarHBondContact O-N 2.85Å; A243-V245 PolarHBondContact O-N 2.91Å; V245-V247 PolarHBondContact O-N 3.21Å; V245-A248 PolarHBondContact O-N 3.49Å; V245-L249 HydrophobicContact CG1-CD1 4.13Å; V245-L249 HydrophobicContact CG1-CG 4.47Å; V245-L249 VanDerWaalsContact O-CG 3.32Å; V245-L249 WeakPolarHBondContact O-CG 3.39Å; V245-L249 PolarHBondContact O-N 2.89Å
246V97.9Very high95Very high88 Ų8882.3 Ų82.353%0.53351%0.508SS..Hα-helixtrans-60.8-45.7178.4171.30000111.3A242 A243 A248 L249 V250A242-V246 WeakPolarHBondContact O-CG2 3.28Å; A242-V246 PolarHBondContact O-N 3.42Å; A243-V246 PolarHBondContact O-N 2.73Å; V246-A248 PolarHBondContact O-N 2.82Å; V246-L249 PolarHBondContact O-N 3.16Å; V246-V250 WeakPolarHBondContact O-CG2 3.5Å; V246-V250 PolarHBondContact O-N 3.22Å
247V97.9Very high95.3Very high85 Ų8579 Ų7952%0.51550%0.5SS..Hα-helixtrans-62.8-42.9178172.20000111.3A243 V244 V245 L249 V250 I251A243-V247 WeakPolarHBondContact O-CG2 3.43Å; A243-V247 PolarHBondContact O-N 3.22Å; V244-V247 PolarHBondContact O-N 2.87Å; V245-V247 PolarHBondContact O-N 3.21Å; V247-L249 VanDerWaalsContact C-N 3.33Å; V247-L249 PolarHBondContact O-N 2.93Å; V247-V250 PolarHBondContact O-N 3.21Å; V247-I251 HydrophobicContact CG1-CD1 3.8Å; V247-I251 HydrophobicContact CG1-CG1 4.4Å; V247-I251 WeakPolarHBondContact O-CG1 3.38Å; V247-I251 PolarHBondContact O-N 2.86Å
248A97.2Very high95.4Very high56 Ų5677.3 Ų77.346%0.46349%0.494SS..Hα-helixtrans-61.8-40.117700000112.3V244 V245 V246 I251 S252V244-A248 WeakPolarHBondContact O-CB 3.24Å; V244-A248 PolarHBondContact O-N 2.91Å; V245-A248 PolarHBondContact O-N 3.49Å; V246-A248 PolarHBondContact O-N 2.82Å; A248-I251 PolarHBondContact O-N 2.82Å; A248-S252 WeakPolarHBondContact O-CB 3.27Å; A248-S252 PolarHBondContact O-N 2.75Å
249L97.2Very high95.5Very high108 Ų10876.3 Ų76.357%0.56549%0.486SS*.Hα-helixtrans-64.6-43.4175-69.6174.5000111.7V245 V246 V247 S252 V253V245-L249 HydrophobicContact CG1-CD1 4.13Å; V245-L249 HydrophobicContact CG1-CG 4.47Å; V245-L249 VanDerWaalsContact O-CG 3.32Å; V245-L249 WeakPolarHBondContact O-CG 3.39Å; V245-L249 PolarHBondContact O-N 2.89Å; V246-L249 PolarHBondContact O-N 3.16Å; V247-L249 VanDerWaalsContact C-N 3.33Å; V247-L249 PolarHBondContact O-N 2.93Å; L249-S252 PolarHBondContact O-N 3.34Å; L249-V253 VanDerWaalsContact O-CG2 3.28Å; L249-V253 WeakPolarHBondContact O-CG2 3.4Å; L249-V253 PolarHBondContact O-N 3.09Å
250V97.3Very high95.6Very high81 Ų8181.6 Ų81.649%0.49150%0.498SS..Hα-helixtrans-61.9-46.5176.5172.40000111.1V246 V247 S252 V253 C254V246-V250 WeakPolarHBondContact O-CG2 3.5Å; V246-V250 PolarHBondContact O-N 3.22Å; V247-V250 PolarHBondContact O-N 3.21Å; V250-S252 VanDerWaalsContact C-N 3.32Å; V250-S252 PolarHBondContact O-N 3.42Å; V250-V253 PolarHBondContact O-N 3.38Å; V250-C254 WeakPolarHBondContact O-CB 3.45Å; V250-C254 PolarHBondContact O-N 3.02Å; V250-C254 PolarHBondContact O-SG 3.5Å
251I96.8Very high95.4Very high112 Ų11278.2 Ų78.257%0.57448%0.483SS*.Hα-helixtrans-60.7-43.3177.1-68.5169000110.9V247 A248 C254 G255V247-I251 HydrophobicContact CG1-CD1 3.8Å; V247-I251 HydrophobicContact CG1-CG1 4.4Å; V247-I251 WeakPolarHBondContact O-CG1 3.38Å; V247-I251 PolarHBondContact O-N 2.86Å; A248-I251 PolarHBondContact O-N 2.82Å; I251-C254 PolarHBondContact O-N 2.9Å; I251-G255 PolarHBondContact O-N 3.46Å
252S96.2Very high95.1Very high66 Ų6679.3 Ų79.346%0.46249%0.486SS..Hα-helixtrans-59.8-47.7176.5-177.90000111.4A248 L249 V250 C254 G255 L256A248-S252 WeakPolarHBondContact O-CB 3.27Å; A248-S252 PolarHBondContact O-N 2.75Å; L249-S252 PolarHBondContact O-N 3.34Å; V250-S252 VanDerWaalsContact C-N 3.32Å; V250-S252 PolarHBondContact O-N 3.42Å; S252-C254 PolarHBondContact O-N 3.09Å; S252-G255 PolarHBondContact O-N 2.96Å; S252-L256 WeakPolarHBondContact O-CB 3.32Å; S252-L256 VanDerWaalsContact O-CG 3.28Å; S252-L256 WeakPolarHBondContact O-CG 3.37Å; S252-L256 PolarHBondContact O-N 3.29Å
253V96.5Very high94.6Very high100 Ų10087.8 Ų87.861%0.60651%0.507SS*.Hα-helixtrans-62.3-44.6177.5171.60000111.5L249 V250 L256 G257L249-V253 VanDerWaalsContact O-CG2 3.28Å; L249-V253 WeakPolarHBondContact O-CG2 3.4Å; L249-V253 PolarHBondContact O-N 3.09Å; V250-V253 PolarHBondContact O-N 3.38Å; V253-L256 PolarHBondContact O-N 3.04Å; V253-G257 PolarHBondContact O-N 3.17Å
254C95Very high94.1Very high77 Ų7791.5 Ų91.552%0.5251%0.512SS..Hα-helixtrans-63.2-43.6175.6-700000112.1V250 I251 S252 G257 V258V250-C254 WeakPolarHBondContact O-CB 3.45Å; V250-C254 PolarHBondContact O-N 3.02Å; V250-C254 PolarHBondContact O-SG 3.5Å; I251-C254 PolarHBondContact O-N 2.9Å; S252-C254 PolarHBondContact O-N 3.09Å; C254-G257 WeakPolarHBondContact O-CA 3.43Å; C254-G257 PolarHBondContact O-N 3.42Å; C254-G257 VanDerWaalsContact O-N 3.13Å; C254-V258 WeakPolarHBondContact O-CG2 3.37Å; C254-V258 PolarHBondContact O-N 2.91Å
255G94.8Very high93.3Very high34 Ų3488.6 Ų88.635%0.35150%0.501SS..Hα-helixtrans-61.6-44.4177.100000112.1I251 S252 G257 V258 C259I251-G255 PolarHBondContact O-N 3.46Å; S252-G255 PolarHBondContact O-N 2.96Å; G255-G257 VanDerWaalsContact C-N 3.3Å; G255-G257 PolarHBondContact O-N 3.06Å; G255-V258 PolarHBondContact O-N 3.45Å; G255-C259 WeakPolarHBondContact O-CB 3.22Å; G255-C259 PolarHBondContact O-N 3.29Å; G255-C259 PolarHBondContact O-SG 2.85Å; G255-C259 VanDerWaalsContact O-SG 3.36Å
256L94.8Very high92.3Very high118 Ų11893.2 Ų93.262%0.61851%0.512SS*.Hα-helixtrans-60-40.9171.7-70.2173.9000111.6S252 V253 C259 Y260S252-L256 WeakPolarHBondContact O-CB 3.32Å; S252-L256 VanDerWaalsContact O-CG 3.28Å; S252-L256 WeakPolarHBondContact O-CG 3.37Å; S252-L256 PolarHBondContact O-N 3.29Å; V253-L256 PolarHBondContact O-N 3.04Å; L256-C259 PolarHBondContact O-N 2.93Å; L256-Y260 VanDerWaalsContact O-CB 3.28Å; L256-Y260 WeakPolarHBondContact O-CB 3.22Å; L256-Y260 PolarHBondContact O-N 3.44Å
257G93.4Very high90.8Very high39 Ų3995.9 Ų95.940%0.40252%0.516SS..Hα-helixtrans-61.3-44.3175.500000113.5V253 C254 G255 Y260 A261V253-G257 PolarHBondContact O-N 3.17Å; C254-G257 WeakPolarHBondContact O-CA 3.43Å; C254-G257 PolarHBondContact O-N 3.42Å; C254-G257 VanDerWaalsContact O-N 3.13Å; G255-G257 VanDerWaalsContact C-N 3.3Å; G255-G257 PolarHBondContact O-N 3.06Å; G257-Y260 PolarHBondContact O-N 2.97Å; G257-A261 WeakPolarHBondContact O-CB 3.48Å; G257-A261 PolarHBondContact O-N 3.46Å
258V92.3Very high89.3Confident70 Ų7096.2 Ų96.242%0.42452%0.522SS..Hα-helixtrans-67.1-46.6176.3174.10000111.1C254 G255 Y260 A261 Q262C254-V258 WeakPolarHBondContact O-CG2 3.37Å; C254-V258 PolarHBondContact O-N 2.91Å; G255-V258 PolarHBondContact O-N 3.45Å; V258-Y260 PolarHBondContact O-N 3.45Å; V258-A261 PolarHBondContact O-N 3.27Å; V258-A261 VanDerWaalsContact O-N 3.11Å; V258-Q262 HydrophobicContact CG1-CG 4.32Å; V258-Q262 WeakPolarHBondContact O-CB 3.3Å; V258-Q262 WeakPolarHBondContact O-CG 3.03Å; V258-Q262 PolarHBondContact O-N 2.98Å
259C91.7Very high87.3Confident70 Ų70102.4 Ų102.447%0.47354%0.539SS..Hα-helixtrans-56.3-41.9174.7-76.80000111.5G255 L256 R263G255-C259 WeakPolarHBondContact O-CB 3.22Å; G255-C259 PolarHBondContact O-N 3.29Å; G255-C259 PolarHBondContact O-SG 2.85Å; G255-C259 VanDerWaalsContact O-SG 3.36Å; L256-C259 PolarHBondContact O-N 2.93Å; C259-R263 WeakPolarHBondContact O-CB 3.28Å; C259-R263 WeakPolarHBondContact O-CG 3.33Å; C259-R263 PolarHBondContact O-N 3.15Å
260Y92.9Very high85.1Confident142 Ų142106.2 Ų106.256%0.55755%0.554SS**Hα-helixtrans-63.1-46.9174.6178.3-96.7000111.8L256 G257 V258 Q262 R263 K264L256-Y260 VanDerWaalsContact O-CB 3.28Å; L256-Y260 WeakPolarHBondContact O-CB 3.22Å; L256-Y260 PolarHBondContact O-N 3.44Å; G257-Y260 PolarHBondContact O-N 2.97Å; V258-Y260 PolarHBondContact O-N 3.45Å; Y260-Q262 PolarHBondContact O-N 3.13Å; Y260-R263 PolarHBondContact O-N 2.82Å; Y260-K264 HydrophobicContact CE1-CG 4.11Å; Y260-K264 HydrophobicContact CE2-CG 4.28Å; Y260-K264 PolarHBondContact O-N 3.47Å; Y260-K264 WeakPolarHBondContact OH-CE 3.31Å
261A90.1Very high82.5Confident18 Ų18108.4 Ų108.415%0.14957%0.568CS.*Hα-helixtrans-64.4-38.6179.100000113G257 V258 K264 G265 Y266 F267G257-A261 WeakPolarHBondContact O-CB 3.48Å; G257-A261 PolarHBondContact O-N 3.46Å; V258-A261 PolarHBondContact O-N 3.27Å; V258-A261 VanDerWaalsContact O-N 3.11Å; A261-K264 CarbonylContact O-C 3.58Å; A261-K264 PolarHBondContact O-N 2.79Å; A261-G265 PolarHBondContact O-N 3.34Å; A261-Y266 HydrophobicContact CB-CD2 4.21Å; A261-Y266 PolarHBondContact O-N 3.11Å; A261-Y266 VanDerWaalsContact O-N 3.09Å; A261-F267 HydrophobicContact CB-CD2 4.14Å; A261-F267 HydrophobicContact CB-CE2 3.77Å
262Q88Confident79.7Confident121 Ų121107.5 Ų107.557%0.56557%0.571SS**Hα-helixtrans-63.6-47172.4-74.2-179.8-32.500111.4V258 Y260 K264 G265 F267V258-Q262 HydrophobicContact CG1-CG 4.32Å; V258-Q262 WeakPolarHBondContact O-CB 3.3Å; V258-Q262 WeakPolarHBondContact O-CG 3.03Å; V258-Q262 PolarHBondContact O-N 2.98Å; Y260-Q262 PolarHBondContact O-N 3.13Å; Q262-K264 PolarHBondContact O-N 2.93Å; Q262-G265 PolarHBondContact O-N 3.34Å; Q262-F267 HydrophobicContact CG-CD2 4.29Å
263R85.7Confident77.2Confident233 Ų233112.6 Ų112.688%0.87959%0.585SS**Hα-helixtrans-58.9-32.3175-82.3-172.9173.4-166.9-0.6112.9C259 Y260C259-R263 WeakPolarHBondContact O-CB 3.28Å; C259-R263 WeakPolarHBondContact O-CG 3.33Å; C259-R263 PolarHBondContact O-N 3.15Å; Y260-R263 PolarHBondContact O-N 2.82Å
264K86.7Confident74.5Confident133 Ų133115.8 Ų115.858%0.57859%0.594SS**THydrogen-bonded Turntrans-86.9-4.4177-76-74.2-173.1175.60114.2Y260 A261 Q262 Y266Y260-K264 HydrophobicContact CE1-CG 4.11Å; Y260-K264 HydrophobicContact CE2-CG 4.28Å; Y260-K264 PolarHBondContact O-N 3.47Å; Y260-K264 WeakPolarHBondContact OH-CE 3.31Å; A261-K264 CarbonylContact O-C 3.58Å; A261-K264 PolarHBondContact O-N 2.79Å; Q262-K264 PolarHBondContact O-N 2.93Å; K264-Y266 HydrophobicContact CB-CD2 3.62Å; K264-Y266 HydrophobicContact CB-CE2 3.45Å; K264-Y266 VanDerWaalsContact CB-CE2 3.45Å; K264-Y266 HydrophobicContact CG-CE2 4.23Å
265G80Confident71.6Confident33 Ų33122.6 Ų122.634%0.3462%0.615SS.*THydrogen-bonded Turntrans83.311.2173.800000116.3A261 Q262 F267 S268A261-G265 PolarHBondContact O-N 3.34Å; Q262-G265 PolarHBondContact O-N 3.34Å; G265-F267 VanDerWaalsContact C-N 3.26Å; G265-F267 PolarHBondContact O-N 3.4Å; G265-S268 WeakPolarHBondContact O-CB 3.34Å; G265-S268 PolarHBondContact O-N 2.97Å; G265-S268 PolarHBondContact O-OG 3.38Å
266Y76.6Confident68.7Low173 Ų173126 Ų12668%0.67863%0.633SS**THydrogen-bonded Turntrans-64.3-26.3-176.7-72.2-81.4000114.3A261 K264A261-Y266 HydrophobicContact CB-CD2 4.21Å; A261-Y266 PolarHBondContact O-N 3.11Å; A261-Y266 VanDerWaalsContact O-N 3.09Å; K264-Y266 HydrophobicContact CB-CD2 3.62Å; K264-Y266 HydrophobicContact CB-CE2 3.45Å; K264-Y266 VanDerWaalsContact CB-CE2 3.45Å; K264-Y266 HydrophobicContact CG-CE2 4.23Å
267F66.8Low65.7Low144 Ų144127.7 Ų127.763%0.63264%0.643SS**THydrogen-bonded Turntrans-9715.4179-68.6-70.5000113.6A261 Q262 G265 K269A261-F267 HydrophobicContact CB-CD2 4.14Å; A261-F267 HydrophobicContact CB-CE2 3.77Å; Q262-F267 HydrophobicContact CG-CD2 4.29Å; G265-F267 VanDerWaalsContact C-N 3.26Å; G265-F267 PolarHBondContact O-N 3.4Å; F267-K269 VanDerWaalsContact C-N 3.32Å; F267-K269 PolarHBondContact O-N 3.36Å
268S66.4Low62.8Low92 Ų92130.9 Ų130.964%0.64366%0.659SS**  trans-65.897.7169.8-52.90000107.9G265 E270G265-S268 WeakPolarHBondContact O-CB 3.34Å; G265-S268 PolarHBondContact O-N 2.97Å; G265-S268 PolarHBondContact O-OG 3.38Å; S268-E270 PolarHBondContact O-N 3.35Å
269K54.7Low60Low186 Ų186132.5 Ų132.581%0.80967%0.673SS**  trans-48.7125.2170.1-138.3175.3-174.8179.10106.8F267 T271F267-K269 VanDerWaalsContact C-N 3.32Å; F267-K269 PolarHBondContact O-N 3.36Å; K269-T271 PolarHBondContact O-N 3.09Å
270E49.5Very low57.2Low188 Ų188134.4 Ų134.488%0.87969%0.687SS**  trans-60.281.7160.8-77.4-176148.100107.8S268 S272S268-E270 PolarHBondContact O-N 3.35Å; E270-S272 PolarHBondContact O-N 3.13Å; E270-S272 VanDerWaalsContact O-N 3.12Å
271T42.7Very low54.4Low128 Ų128137.3 Ų137.379%0.78570%0.702SS**  trans-68.792.214127.50000105.7K269 F273K269-T271 PolarHBondContact O-N 3.09Å; T271-F273 PolarHBondContact O-N 3.48Å
272S39.8Very low51.7Low92 Ų92140.6 Ų140.664%0.64373%0.73SS**  trans-40.2128.1154.647.20000110.9E270E270-S272 PolarHBondContact O-N 3.13Å; E270-S272 VanDerWaalsContact O-N 3.12Å
273F42.6Very low49Very low174 Ų174140.7 Ų140.776%0.76374%0.739SS**  177.9114.3117.4-111.9-95.8000111.3T271T271-F273 PolarHBondContact O-N 3.48Å
274Q40.5Very low46.4Very low166 Ų166135.3 Ų135.378%0.77673%0.732SS**  trans33117.1149.7-70-176.7-37.500120.6
275K33.6Very low43.7Very low221 Ų221137.7 Ų137.796%0.96175%0.747SS**  -153.961.5129.7-147.3165.9-173.2171.20112.1
276S34.9Very low41.5Very low105 Ų105141 Ų14173%0.73477%0.765SS**  trans-99.1117.4156.551.30000109.6
277N31.9Very low39.7Very low154 Ų154140.2 Ų140.282%0.82477%0.768SS**  trans74.6112.2147.8-72.70.8000121.5
278S31.3Very low38.1Very low106 Ų106139.1 Ų139.174%0.74177%0.768SS**  88.1110.3118.5-165.60000117.1
279S33.3Very low36.9Very low104 Ų104141.2 Ų141.273%0.72777%0.773SS**  40.7105.2129.5-165.70000116.7
280S33.9Very low36Very low109 Ų109140.8 Ų140.876%0.76277%0.771SS**  172.4136110.941.50000112.3
281K33.1Very low35.7Very low203 Ų203139.7 Ų139.788%0.88376%0.763SS**  trans43.6112.8145.8-103.9170.1174.11750120.7
282A32.9Very low35.5Very low87 Ų87140.9 Ų140.972%0.71976%0.759SS**  47129.9124.400000122
283T32.9Very low35.4Very low124 Ų124141.6 Ų141.676%0.76176%0.76SS**  trans112102.2138.4-51.10000118.9
284T30.3Very low35.3Very low119 Ų119142.4 Ų142.473%0.7376%0.763SS**  trans43.9128.6140.260.70000125.8
285M30.4Very low35.3Very low184 Ų184139.6 Ų139.691%0.90676%0.762SS**  76.3132.2130-73.4-166.4155.300124.1
286S34.6Very low35.6Very low101 Ų101138.4 Ų138.471%0.70676%0.758SS**  trans104.4114.7133.5-128.10000121.5
287E37.5Very low36.3Very low157 Ų157140.9 Ų140.973%0.73476%0.761SS**  89.2115.8118.3-157.7153.9-169.600124.3
288N34.2Very low36.9Very low121 Ų121144.6 Ų144.665%0.64778%0.778SS**  trans66.1146.1139.1-63.8-5.6000126.3
289D40.2Very low37.1Very low137 Ų137146.6 Ų146.673%0.73378%0.78SS**  trans75.1155.6144.9-68-5.1000121.2
290F37.1Very low37.4Very low176 Ų176148.8 Ų148.877%0.77278%0.783SS**  cis179.8157.1-35.1-126-78.5000105.1
291K42.5Very low37.5Very low166 Ų166151 Ų15172%0.72278%0.784SS**  trans81.6123149.3-73-178.1164.6177.10125.7
292H37.4Very low37.8Very low152 Ų152147.9 Ų147.970%0.70478%0.778SS**  78.1124.6123.9-72.7-55.5000127.1
293T38.2Very low38.1Very low108 Ų108151.8 Ų151.866%0.66378%0.782SS**  77.7130.2118.7-50.20000125.3
294K41.2Very low38.5Very low190 Ų190153.6 Ų153.683%0.82678%0.783SS**  trans65.9131.8149.3-85.2176.6177.9-177.40123.4
295S41.3Very low39Very low108 Ų108156.1 Ų156.176%0.75579%0.787SS**  147.5125.6110.6-90.90000116.1
296F38.6Very low39.7Very low196 Ų196153.9 Ų153.986%0.8678%0.778SS**  trans14.4161137.5-82.7-90000125
297I49Very low40.1Very low157 Ų157158.3 Ų158.381%0.80578%0.784SS**  trans123.9114.9150.3-65.6172.3000110
298I44.7Very low40.4Very low232 Ų232158.5 Ų158.5100%1.1979%0.789SS**  cis-129.406.1-85.9144.7000108.7

Retrieved 298 of 298 residues in 74.6 ms (Link to these results)