A0A087YA60_POEFO Loading...

Glycoprotein A33

AlphaFold DB , UniProt , Accession A0A087YA60, Species POEFO (Poecilia formosa, Amazon molly), Gene n/a, Length 508 aa.

Structure Viewer
Loading PAE data...
(Predicted Aligned Error values between residue pairs)
Error loading PAE data: please refresh the page.

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
1M39.4Very low50.8Low236 Ų236149.1 Ų149.1100%1.16378%0.783SS**  0120.80-70.9169.8169.800107.8
2T43.7Very low50.9Low145 Ų145146 Ų14689%0.8977%0.767SS**  trans-141.272.6-172.331.10000110
3T47.1Very low51.2Low139 Ų139143.3 Ų143.385%0.85375%0.752SS**  trans-140.7127.9-177.247.10000109.2
4G53Low51.1Low78 Ų78141.6 Ų141.680%0.80474%0.742SS**  cis-167.2144.2-9.200000110.3
5R53.1Low51Low248 Ų248141.1 Ų141.194%0.93674%0.74SS**  trans-126.737.6-169.9-151179.3-172.3-175.12.3114.1
6H53.5Low51.1Low164 Ų164140.1 Ų140.176%0.75973%0.734SS**  trans-105.3-11.6-176.1-90.6-81.4000116.3G8H6-G8 VanDerWaalsContact C-N 3.34Å; H6-G8 PolarHBondContact O-N 3.49Å
7S55.6Low51.1Low89 Ų89136.2 Ų136.262%0.62273%0.728SS**Hα-helixtrans-74.6-14.3-169.4-163.70000115.5
8G52.9Low51.2Low52 Ų52134.6 Ų134.654%0.53672%0.723SS.*Hα-helixtrans-78.5-49-178.200000114.1H6 K11 L12H6-G8 VanDerWaalsContact C-N 3.34Å; H6-G8 PolarHBondContact O-N 3.49Å; G8-K11 PolarHBondContact O-N 3.12Å; G8-L12 PolarHBondContact O-N 3.46Å
9W55Low51.4Low210 Ų210136.5 Ų136.580%0.79573%0.725SS**Hα-helixtrans-72.5-33.3-170-78.936.6000113K11 L12 I13W9-K11 VanDerWaalsContact C-N 3.26Å; W9-K11 PolarHBondContact O-N 3Å; W9-L12 PolarHBondContact O-N 3.12Å; W9-L12 VanDerWaalsContact O-N 3.14Å; W9-I13 WeakPolarHBondContact O-CG1 3.42Å; W9-I13 PolarHBondContact O-N 3.24Å
10Q53Low51.6Low133 Ų133134.3 Ų134.362%0.62172%0.718SS**Hα-helixtrans-60.5-34.3176.4-71.7-179.8-54.500112.6L14Q10-L14 WeakPolarHBondContact O-CB 3.32Å; Q10-L14 PolarHBondContact O-N 3.39Å
11K52.8Low51.9Low146 Ų146133.3 Ų133.364%0.63572%0.72SS**Hα-helixtrans-73.4-33.8175.9-66.3-168.6177.2-1710112.9G8 W9 L14 L15G8-K11 PolarHBondContact O-N 3.12Å; W9-K11 VanDerWaalsContact C-N 3.26Å; W9-K11 PolarHBondContact O-N 3Å; K11-L14 PolarHBondContact O-N 3.15Å; K11-L15 PolarHBondContact O-N 3.23Å; K11-L15 VanDerWaalsContact O-N 3.1Å
12L51.8Low53Low112 Ų112126.4 Ų126.459%0.58669%0.694SS**Hα-helixtrans-70-39.5175.7-157.276.7000111.4G8 W9 L15 L16G8-L12 PolarHBondContact O-N 3.46Å; W9-L12 PolarHBondContact O-N 3.12Å; W9-L12 VanDerWaalsContact O-N 3.14Å; L12-L15 PolarHBondContact O-N 3.33Å; L12-L16 PolarHBondContact O-N 3.43Å
13I54.2Low54.5Low111 Ų111128.5 Ų128.557%0.56969%0.686SS**Hα-helixtrans-64.8-41.8174.4-66.6166.2000110.5W9 L15 L16 A17W9-I13 WeakPolarHBondContact O-CG1 3.42Å; W9-I13 PolarHBondContact O-N 3.24Å; I13-L15 VanDerWaalsContact C-N 3.32Å; I13-L15 PolarHBondContact O-N 3.07Å; I13-L16 PolarHBondContact O-N 2.97Å; I13-A17 WeakPolarHBondContact O-CB 3.42Å; I13-A17 PolarHBondContact O-N 2.88Å
14L50.3Low56.1Low119 Ų119123 Ų12362%0.62365%0.654SS**Hα-helixtrans-63.2-33.9175.1-103157.7000113.5Q10 K11 A17Q10-L14 WeakPolarHBondContact O-CB 3.32Å; Q10-L14 PolarHBondContact O-N 3.39Å; K11-L14 PolarHBondContact O-N 3.15Å; L14-A17 PolarHBondContact O-N 3.14Å
15L49.4Very low57.9Low134 Ų134119.3 Ų119.370%0.70262%0.615SS**Hα-helixtrans-71.9-26.6175.4-82.7163.2000113.4K11 L12 I13K11-L15 PolarHBondContact O-N 3.23Å; K11-L15 VanDerWaalsContact O-N 3.1Å; L12-L15 PolarHBondContact O-N 3.33Å; I13-L15 VanDerWaalsContact C-N 3.32Å; I13-L15 PolarHBondContact O-N 3.07Å
16L52.4Low59.7Low125 Ų125112.8 Ų112.865%0.65460%0.595SS**Hα-helixtrans-84.4-21.9172.7-74.7165.1000113L12 I13 V18L12-L16 PolarHBondContact O-N 3.43Å; I13-L16 PolarHBondContact O-N 2.97Å; L16-V18 VanDerWaalsContact C-N 3.27Å; L16-V18 PolarHBondContact O-N 3.26Å
17A51.1Low61.6Low75 Ų75105.4 Ų105.462%0.6256%0.562SS**THydrogen-bonded Turntrans-78-5.2178.500000114.4I13 L14I13-A17 WeakPolarHBondContact O-CB 3.42Å; I13-A17 PolarHBondContact O-N 2.88Å; L14-A17 PolarHBondContact O-N 3.14Å
18V53.1Low63.5Low107 Ų107103.6 Ų103.665%0.64855%0.549SS*.THydrogen-bonded Turntrans-12347.9177-160.50000111L16 P20L16-V18 VanDerWaalsContact C-N 3.27Å; L16-V18 PolarHBondContact O-N 3.26Å; V18-P20 WeakPolarHBondContact O-CD 3.38Å
19F55.9Low65.6Low171 Ų171102.4 Ų102.475%0.7553%0.53SS*.  trans-77.4114.8139.5-93.8-88.4000107.2C21F19-C21 PolarHBondContact O-N 3Å
20P54.2Low67.3Low92 Ų92100.4 Ų100.460%0.59753%0.527SS*.  trans-57129.8163.4-16.830.7000107.3V18 C22V18-P20 WeakPolarHBondContact O-CD 3.38Å; P20-C22 PolarHBondContact O-N 3.36Å
21C59.2Low69.3Low113 Ų11397.7 Ų97.776%0.76452%0.515SS*.  trans-73.279.8166.1-173.40000106.9F19 R23F19-C21 PolarHBondContact O-N 3Å; C21-R23 PolarHBondContact O-N 3.27Å
22C62.6Low71.3Confident91 Ų9199.6 Ų99.662%0.61552%0.523SS*.  trans-61.991.7169.7-65.70000107.1P20P20-C22 PolarHBondContact O-N 3.36Å
23R74.1Confident73.4Confident189 Ų18998.5 Ų98.571%0.71352%0.515SS*.  trans-70.8128.5165-64.2-174.9170.6-162.4-4.7106.3C21 A51C21-R23 PolarHBondContact O-N 3.27Å; R23-A51 VanDerWaalsContact C-CB 3.42Å; R23-A51 HydrophobicContact CB-CB 3.78Å; R23-A51 WeakPolarHBondContact O-CB 3.35Å
24S81.9Confident75.4Confident25 Ų2594.3 Ų94.318%0.17549%0.492CS..  trans-140158.2173.954.90000107.9Q26 D126 G129S24-Q26 PolarHBondContact O-N 2.9Å; S24-D126 VanDerWaalsContact CA-OD1 3.28Å; S24-D126 WeakPolarHBondContact CA-OD1 3.3Å; S24-G129 WeakPolarHBondContact OG-CA 3.39Å
25V89.8Confident77.5Confident0 Ų095.1 Ų95.10%049%0.487CS..  trans-55.6128.4-175.166.10000111.9V27 I49 I123 D126 G129 T130 P131V25-V27 HydrophobicContact CG2-CG2 4.1Å; V25-I49 WeakPolarHBondContact CA-O 3.39Å; V25-I123 HydrophobicContact CG2-CD1 4.1Å; V25-D126 WeakPolarHBondContact CG1-O 3.5Å; V25-D126 PolarHBondContact N-OD1 2.82Å; V25-G129 CarbonylContact O-C 3.4Å; V25-G129 WeakPolarHBondContact O-CA 3.35Å; V25-T130 CarbonylContact O-C 3.57Å; V25-T130 PolarHBondContact O-N 2.79Å; V25-P131 HydrophobicContact CG1-CB 3.8Å
26Q90.9Very high79.8Confident110 Ų11089.9 Ų89.951%0.51446%0.46SS..EExtended strand (participates in β ladder)trans-118.698.3177.4-70.8-179.22.200110S24 F48 I49S24-Q26 PolarHBondContact O-N 2.9Å; Q26-F48 WeakPolarHBondContact O-CA 3.34Å; Q26-I49 HydrophobicContact CB-CB 4.43Å; Q26-I49 PolarHBondContact N-O 3.43Å; Q26-I49 PolarHBondContact O-N 2.97Å
27V94.4Very high81.8Confident9 Ų985.5 Ų85.56%0.05544%0.442CS..EExtended strand (participates in β ladder)trans-88.8139172.5-170.40000109.7V25 C46 F48 C119 V121 T130 A133V25-V27 HydrophobicContact CG2-CG2 4.1Å; V27-C46 WeakPolarHBondContact CG1-SG 3.32Å; V27-F48 HydrophobicContact CG2-CB 4.17Å; V27-C119 HydrophobicContact CG1-CB 4.38Å; V27-V121 HydrophobicContact CG1-CG2 4.07Å; V27-V121 HydrophobicContact CG2-CB 3.65Å; V27-V121 HydrophobicContact CG2-CG2 3.57Å; V27-T130 VanDerWaalsContact CB-O 3.3Å; V27-T130 WeakPolarHBondContact CB-O 3.4Å; V27-T130 WeakPolarHBondContact CG2-O 3.47Å; V27-T130 PolarHBondContact N-O 3.32Å; V27-A133 HydrophobicContact CB-CB 4.4Å; V27-A133 HydrophobicContact CG1-CB 3.89Å
28S94.8Very high83.9Confident52 Ų5286 Ų8636%0.36443%0.43SS..EExtended strand (participates in β ladder)trans-148.5149.7-174.956.90000111.3C46 S47S28-C46 WeakPolarHBondContact O-CA 3.35Å; S28-S47 PolarHBondContact N-O 3.39Å; S28-S47 PolarHBondContact O-N 2.92Å; S28-S47 PolarHBondContact O-OG 3.29Å; S28-S47 PolarHBondContact OG-O 3.33Å; S28-S47 PolarHBondContact OG-OG 2.96Å
29I96.1Very high85.9Confident27 Ų2782.9 Ų82.914%0.13842%0.42CS..EExtended strand (participates in β ladder)trans-128.8134.5171.1-63.5167000107.1E31 Y34 C46 W62 C119 A133 T135I29-E31 WeakPolarHBondContact CG2-O 3.31Å; I29-Y34 HydrophobicContact CG2-CE2 4.38Å; I29-C46 HydrophobicContact CG1-CB 4.27Å; I29-W62 HydrophobicContact CD1-CH2 3.72Å; I29-W62 HydrophobicContact CD1-CZ3 3.89Å; I29-W62 HydrophobicContact CG1-CH2 4.27Å; I29-C119 HydrophobicContact CD1-CB 4.14Å; I29-A133 HydrophobicContact CB-CB 4.5Å; I29-A133 HydrophobicContact CD1-CB 4Å; I29-A133 HydrophobicContact CG1-CB 3.87Å; I29-T135 HydrophobicContact CD1-CG2 3.96Å; I29-T135 HydrophobicContact CG2-CG2 4.13Å
30K91.7Very high87.7Confident168 Ų16879.1 Ų79.173%0.7341%0.408SS*.SBendtrans-66.9-39.3-172.3-179.1-172.9165.1-123.40113.3
31E95.1Very high89.8Confident76 Ų7678.6 Ų78.636%0.35540%0.4SS..  trans-117.8133-173.3-75.4162.4-140.200110.2I29 Y34 T135I29-E31 WeakPolarHBondContact CG2-O 3.31Å; E31-Y34 HydrophobicContact CB-CD2 4.48Å; E31-Y34 HydrophobicContact CB-CE1 4.29Å; E31-Y34 HydrophobicContact CB-CE2 3.93Å; E31-T135 WeakPolarHBondContact O-CB 3.33Å; E31-T135 PolarHBondContact O-OG1 2.68Å
32K93.5Very high91.5Very high186 Ų18673.6 Ų73.681%0.80937%0.366SS*.SBendtrans-83.7-26.4-175.1-65.3-174.3178-175.80113.5T135 S136K32-T135 PolarHBondContact O-OG1 2.99Å; K32-S136 PolarHBondContact O-N 3.13Å
33E96.2Very high93.1Very high88 Ų8872.4 Ų72.441%0.41136%0.356SS..EExtended strand (participates in β ladder)trans-145.1122178-175.3-176.4-111.500109R35 S136E33-R35 HydrophobicContact CG-CG 4.34Å; E33-R35 IonicContact OE1-NH2 2.75Å; E33-R35 IonicContact OE2-CZ 3.36Å; E33-R35 IonicContact OE2-NE 2.76Å; E33-R35 PolarHBondContact OE2-NE 3.34Å; E33-R35 IonicContact OE2-NH2 3.61Å; E33-R35 PolarHBondContact OE2-NH2 3.36Å; E33-S136 CarbonylContact C-O 3.59Å; E33-S136 VanDerWaalsContact CA-O 3.28Å; E33-S136 WeakPolarHBondContact CA-O 3.4Å
34Y96.3Very high94.2Very high24 Ų2463.4 Ų63.49%0.09432%0.322CS..EExtended strand (participates in β ladder)trans-95.6129.6172.1-70.5-96.3000109.1I29 E31 V42 L44 T135 S136 L138I29-Y34 HydrophobicContact CG2-CE2 4.38Å; E31-Y34 HydrophobicContact CB-CD2 4.48Å; E31-Y34 HydrophobicContact CB-CE1 4.29Å; E31-Y34 HydrophobicContact CB-CE2 3.93Å; Y34-V42 HydrophobicContact CD1-CG2 3.92Å; Y34-V42 HydrophobicContact CG-CG2 4.26Å; Y34-L44 HydrophobicContact CD1-CD2 4.11Å; Y34-L44 HydrophobicContact CD2-CD2 3.45Å; Y34-L44 VanDerWaalsContact CD2-CD2 3.45Å; Y34-L44 HydrophobicContact CE1-CD2 4.19Å; Y34-L44 HydrophobicContact CE2-CD2 3.56Å; Y34-L44 HydrophobicContact CG-CD2 3.74Å; Y34-T135 HydrophobicContact CD2-CG2 4.2Å; Y34-T135 WeakPolarHBondContact CD2-OG1 3.49Å; Y34-T135 HydrophobicContact CE2-CG2 4Å; Y34-T135 WeakPolarHBondContact CE2-OG1 3.31Å; Y34-S136 PolarHBondContact N-O 2.95Å; Y34-L138 PolarHBondContact O-N 3.2Å
35R95.7Very high94.9Very high135 Ų13564.4 Ų64.451%0.50933%0.327SS..EExtended strand (participates in β ladder)trans-118.7111.7-179.6-70.6-172.2-179.1-141.3-9.7110E33 L140E33-R35 HydrophobicContact CG-CG 4.34Å; E33-R35 IonicContact OE1-NH2 2.75Å; E33-R35 IonicContact OE2-CZ 3.36Å; E33-R35 IonicContact OE2-NE 2.76Å; E33-R35 PolarHBondContact OE2-NE 3.34Å; E33-R35 IonicContact OE2-NH2 3.61Å; E33-R35 PolarHBondContact OE2-NH2 3.36Å; R35-L140 HydrophobicContact CB-CD1 4.12Å
36V96.1Very high95.2Very high24 Ų2464.4 Ų64.415%0.14533%0.327CS..EExtended strand (participates in β ladder)trans-141.7146.3-167.9-175.20000109.8D40 V42 L109 L138 V139 L140V36-D40 HydrophobicContact CG1-CB 3.64Å; V36-V42 HydrophobicContact CG2-CB 4.07Å; V36-V42 HydrophobicContact CG2-CG2 3.88Å; V36-L109 HydrophobicContact CB-CD1 3.71Å; V36-L109 HydrophobicContact CG1-CD1 3.47Å; V36-L109 VanDerWaalsContact CG1-CD1 3.47Å; V36-L109 HydrophobicContact CG2-CD1 4.47Å; V36-L138 PolarHBondContact N-O 2.91Å; V36-V139 CarbonylContact O-C 3.5Å; V36-V139 VanDerWaalsContact O-CA 3.31Å; V36-V139 WeakPolarHBondContact O-CA 3.28Å; V36-L140 PolarHBondContact O-N 3.43Å
37A95.1Very high95.4Very high34 Ų3461.3 Ų61.328%0.28132%0.317SS..EExtended strand (participates in β ladder)trans-77155.1-177.200000113G39 D40 L140A37-G39 PolarHBondContact O-N 2.92Å; A37-D40 WeakPolarHBondContact CB-OD2 3.35Å; A37-D40 WeakPolarHBondContact O-CB 3.45Å; A37-D40 PolarHBondContact O-N 3.16Å; A37-D40 VanDerWaalsContact O-N 3.15Å; A37-L140 CarbonylContact C-O 3.58Å; A37-L140 WeakPolarHBondContact CA-O 2.95Å
38K95.1Very high95.4Very high85 Ų8561 Ų6137%0.3732%0.315SS..THydrogen-bonded Turntrans-58.6123172.2-175.8-176.7-179.4179.10109.9M111 V139 L140 E141 E168K38-M111 HydrophobicContact CB-SD 4.36Å; K38-M111 HydrophobicContact CD-CG 4.17Å; K38-M111 HydrophobicContact CD-SD 4.1Å; K38-M111 HydrophobicContact CG-SD 4.36Å; K38-V139 HydrophobicContact CB-CG1 3.92Å; K38-L140 PolarHBondContact N-O 2.84Å; K38-E141 HydrophobicContact CD-CB 4.48Å; K38-E141 HydrophobicContact CD-CG 4.41Å; K38-E141 WeakPolarHBondContact CD-OE1 2.98Å; K38-E141 VanDerWaalsContact CD-OE2 3.25Å; K38-E141 WeakPolarHBondContact CD-OE2 3.28Å; K38-E141 WeakPolarHBondContact CE-OE1 3.48Å; K38-E141 WeakPolarHBondContact CE-OE2 3.34Å; K38-E141 IonicContact NZ-OE1 3.76Å; K38-E141 PolarHBondContact NZ-OE1 2.91Å; K38-E141 IonicContact NZ-OE2 3.32Å; K38-E141 PolarHBondContact NZ-OE2 3.34Å; K38-E168 IonicContact NZ-OE1 2.71Å; K38-E168 PolarHBondContact NZ-OE1 2.8Å
39G94.3Very high95.2Very high42 Ų4263.7 Ų63.743%0.43333%0.325SS..THydrogen-bonded Turntrans94.6-12.8-177.500000115.8A37 L109A37-G39 PolarHBondContact O-N 2.92Å; G39-L109 PolarHBondContact N-O 3.16Å
40D95.3Very high94.8Very high92 Ų9264.2 Ų64.249%0.49233%0.33SS..  trans-79.9174172.9-72.2-16.7000111.8V36 A37 K108 L109V36-D40 HydrophobicContact CG1-CB 3.64Å; A37-D40 WeakPolarHBondContact CB-OD2 3.35Å; A37-D40 WeakPolarHBondContact O-CB 3.45Å; A37-D40 PolarHBondContact O-N 3.16Å; A37-D40 VanDerWaalsContact O-N 3.15Å; D40-K108 WeakPolarHBondContact O-CA 3.17Å; D40-K108 PolarHBondContact O-N 2.87Å; D40-L109 WeakPolarHBondContact O-CB 3.36Å; D40-L109 WeakPolarHBondContact O-CG 3.46Å; D40-L109 PolarHBondContact O-N 2.96Å
41D96.8Very high94.6Very high80 Ų8056.6 Ų56.643%0.42830%0.298SS..  trans-105.5150.1177.4-65.5-0.9000110.9L105 L106 K107 K108D41-L105 HydrophobicContact CB-CD1 4.34Å; D41-L106 CarbonylContact C-O 3.58Å; D41-L106 WeakPolarHBondContact CA-O 3.1Å; D41-K107 HydrophobicContact CB-CG 4.48Å; D41-K107 WeakPolarHBondContact OD1-CA 3.37Å; D41-K107 VanDerWaalsContact OD1-CB 3.32Å; D41-K107 WeakPolarHBondContact OD1-CB 3.46Å; D41-K107 WeakPolarHBondContact OD2-CG 3.33Å; D41-K108 PolarHBondContact OD1-N 2.98Å
42V96.6Very high94Very high8 Ų858.3 Ų58.35%0.04831%0.309CS..EExtended strand (participates in β ladder)trans-133.3142.7174.367.70000112.3Y34 V36 L44 L105 L106 L109Y34-V42 HydrophobicContact CD1-CG2 3.92Å; Y34-V42 HydrophobicContact CG-CG2 4.26Å; V36-V42 HydrophobicContact CG2-CB 4.07Å; V36-V42 HydrophobicContact CG2-CG2 3.88Å; V42-L44 HydrophobicContact CG2-CD2 3.94Å; V42-L105 WeakPolarHBondContact O-CA 3.36Å; V42-L106 HydrophobicContact CG1-CB 3.98Å; V42-L106 PolarHBondContact N-O 2.94Å; V42-L106 PolarHBondContact O-N 2.83Å; V42-L109 HydrophobicContact CB-CD1 3.94Å; V42-L109 HydrophobicContact CG1-CD1 3.77Å; V42-L109 HydrophobicContact CG1-CD2 3.95Å; V42-L109 HydrophobicContact CG1-CG 4.22Å
43T96.5Very high93.4Very high67 Ų6754.3 Ų54.341%0.41130%0.303SS..EExtended strand (participates in β ladder)trans-112.6114.8173-51.20000110.1T103 L104T43-T103 HydrophobicContact CG2-CG2 4.1Å; T43-L104 WeakPolarHBondContact CA-O 3.34Å
44L96.4Very high92.7Very high0 Ų052 Ų520%029%0.293CS..EExtended strand (participates in β ladder)trans-93.9118.9174.5-51.3-178.4000109Y34 V42 W62 T103 L104 Y117 T135 V137Y34-L44 HydrophobicContact CD1-CD2 4.11Å; Y34-L44 HydrophobicContact CD2-CD2 3.45Å; Y34-L44 VanDerWaalsContact CD2-CD2 3.45Å; Y34-L44 HydrophobicContact CE1-CD2 4.19Å; Y34-L44 HydrophobicContact CE2-CD2 3.56Å; Y34-L44 HydrophobicContact CG-CD2 3.74Å; V42-L44 HydrophobicContact CG2-CD2 3.94Å; L44-W62 HydrophobicContact CB-CH2 3.5Å; L44-W62 HydrophobicContact CB-CZ2 3.9Å; L44-W62 HydrophobicContact CB-CZ3 4Å; L44-W62 HydrophobicContact CD1-CE3 4.48Å; L44-W62 HydrophobicContact CD1-CH2 4.41Å; L44-W62 HydrophobicContact CD1-CZ3 4.04Å; L44-W62 WeakPolarHBondContact O-CZ2 3.23Å; L44-T103 WeakPolarHBondContact O-CA 3.48Å; L44-L104 HydrophobicContact CB-CB 4.48Å; L44-L104 HydrophobicContact CD1-CD2 4.49Å; L44-L104 PolarHBondContact N-O 2.85Å; L44-L104 PolarHBondContact O-N 3.17Å; L44-Y117 HydrophobicContact CD1-CD1 4.26Å; L44-Y117 HydrophobicContact CD1-CD2 4.32Å; L44-Y117 HydrophobicContact CD1-CG 3.99Å; L44-T135 HydrophobicContact CD2-CG2 4.46Å; L44-V137 HydrophobicContact CD1-CG2 4.04Å; L44-V137 HydrophobicContact CD2-CG2 3.84Å
45T96.6Very high91.5Very high46 Ų4659.6 Ų59.628%0.28233%0.326SS..EExtended strand (participates in β ladder)trans-106.8118.6-177.2-520000110.8T103T45-T103 HydrophobicContact CG2-CG2 3.93Å
46C96.1Very high90.5Very high0 Ų057.9 Ų57.90%033%0.327CS..EExtended strand (participates in β ladder)trans-107.2122.8175174.80000109.5V27 S28 I29 W62 E101 A102 C119V27-C46 WeakPolarHBondContact CG1-SG 3.32Å; S28-C46 WeakPolarHBondContact O-CA 3.35Å; I29-C46 HydrophobicContact CG1-CB 4.27Å; C46-W62 HydrophobicContact CB-CH2 4.08Å; C46-W62 HydrophobicContact CB-CZ2 3.47Å; C46-W62 VanDerWaalsContact CB-CZ2 3.47Å; C46-E101 CarbonylContact O-C 3.51Å; C46-A102 HydrophobicContact CB-CB 4.4Å; C46-A102 PolarHBondContact N-O 2.57Å; C46-A102 PolarHBondContact O-N 3.27Å; C46-C119 HydrophobicContact CB-CB 3.56Å; C46-C119 WeakPolarHBondContact CB-SG 3.43Å; C46-C119 WeakPolarHBondContact SG-CB 3.49Å; C46-C119 CovalentContact SG-SG 2.04Å; C46-C119 PolarHBondContact SG-SG 2.92Å
47S95.8Very high89.7Confident44 Ų4461.8 Ų61.831%0.30835%0.347SS..EExtended strand (participates in β ladder)trans-106.9125.2175.8400000110.1S28 G100S28-S47 PolarHBondContact N-O 3.39Å; S28-S47 PolarHBondContact O-N 2.92Å; S28-S47 PolarHBondContact O-OG 3.29Å; S28-S47 PolarHBondContact OG-O 3.33Å; S28-S47 PolarHBondContact OG-OG 2.96Å; S47-G100 CarbonylContact C-O 3.59Å; S47-G100 WeakPolarHBondContact CA-O 3.16Å
48F93Very high89.4Confident3 Ų360.3 Ų60.31%0.01333%0.334CS..EExtended strand (participates in β ladder)trans-125.6129.3-176.963.7-87.3000111.7Q26 V27 I54 F58 L60 V95 G100 A102 V121Q26-F48 WeakPolarHBondContact O-CA 3.34Å; V27-F48 HydrophobicContact CG2-CB 4.17Å; F48-I54 HydrophobicContact CE2-CD1 4.03Å; F48-F58 HydrophobicContact CE2-CE2 4.35Å; F48-F58 HydrophobicContact CZ-CE2 4.3Å; F48-F58 HydrophobicContact CZ-CZ 4.31Å; F48-L60 HydrophobicContact CD1-CD1 3.99Å; F48-L60 HydrophobicContact CE1-CD1 3.79Å; F48-L60 HydrophobicContact CZ-CD1 4.48Å; F48-V95 HydrophobicContact CE1-CG1 4.42Å; F48-V95 HydrophobicContact CZ-CG1 4.39Å; F48-G100 WeakPolarHBondContact CD1-O 3.45Å; F48-G100 VanDerWaalsContact CE1-C 3.47Å; F48-G100 PolarHBondContact N-O 2.95Å; F48-G100 WeakPolarHBondContact O-CA 3.45Å; F48-A102 HydrophobicContact CE1-CB 4.27Å; F48-V121 HydrophobicContact CB-CG2 4.03Å; F48-V121 HydrophobicContact CD1-CG2 4.42Å; F48-V121 HydrophobicContact CD2-CG1 4.24Å; F48-V121 HydrophobicContact CG-CG1 4.38Å; F48-V121 HydrophobicContact CG-CG2 4.21Å
49I91Very high89.2Confident109 Ų10958.4 Ų58.456%0.55933%0.33SS*.EExtended strand (participates in β ladder)trans-110.7110.9176.1-55.7176000107.7V25 Q26V25-I49 WeakPolarHBondContact CA-O 3.39Å; Q26-I49 HydrophobicContact CB-CB 4.43Å; Q26-I49 PolarHBondContact N-O 3.43Å; Q26-I49 PolarHBondContact O-N 2.97Å
50P88.7Confident89.2Confident37 Ų3756.4 Ų56.424%0.2431%0.309CS..  trans-78.9155.517734.9-36.9000111.2N52 I54 I123P50-N52 VanDerWaalsContact C-N 3.3Å; P50-N52 WeakPolarHBondContact CB-O 3.5Å; P50-N52 PolarHBondContact O-N 3.27Å; P50-I54 HydrophobicContact CB-CD1 4.33Å; P50-I54 HydrophobicContact CB-CG1 4.1Å; P50-I54 HydrophobicContact CG-CD1 4.31Å; P50-I54 HydrophobicContact CG-CG1 4.16Å; P50-I123 HydrophobicContact CB-CD1 3.61Å
51A85.8Confident89.1Confident8 Ų852.5 Ų52.57%0.06629%0.29CS..SBendtrans-64.3-38.417700000113R23 D126R23-A51 VanDerWaalsContact C-CB 3.42Å; R23-A51 HydrophobicContact CB-CB 3.78Å; R23-A51 WeakPolarHBondContact O-CB 3.35Å; A51-D126 VanDerWaalsContact CB-CG 3.49Å; A51-D126 VanDerWaalsContact CB-OD1 3.31Å; A51-D126 WeakPolarHBondContact CB-OD1 3.33Å; A51-D126 WeakPolarHBondContact CB-OD2 3.31Å; A51-D126 PolarHBondContact N-OD2 2.76Å
52N82.6Confident89Confident112 Ų11248.7 Ų48.760%0.59927%0.27SS*.SBendtrans-131.9152-176.7-68.2-80.1000109.4P50 I54P50-N52 VanDerWaalsContact C-N 3.3Å; P50-N52 WeakPolarHBondContact CB-O 3.5Å; P50-N52 PolarHBondContact O-N 3.27Å; N52-I54 PolarHBondContact O-N 2.93Å
53P82Confident88.8Confident102 Ų10249.6 Ų49.666%0.66227%0.274SS*.  trans-54.7130.6173-25.334.7000111.5K55P53-K55 PolarHBondContact O-N 3.47Å; P53-K55 VanDerWaalsContact O-N 3.13Å
54I80.3Confident88.6Confident40 Ų4047.1 Ų47.121%0.20526%0.259CS..  trans-69.1109.4-174.5-62.3173.2000109.3F48 P50 N52 N56 F58 V97 I123F48-I54 HydrophobicContact CE2-CD1 4.03Å; P50-I54 HydrophobicContact CB-CD1 4.33Å; P50-I54 HydrophobicContact CB-CG1 4.1Å; P50-I54 HydrophobicContact CG-CD1 4.31Å; P50-I54 HydrophobicContact CG-CG1 4.16Å; N52-I54 PolarHBondContact O-N 2.93Å; I54-N56 WeakPolarHBondContact CG2-O 3.47Å; I54-F58 HydrophobicContact CD1-CD1 4.2Å; I54-F58 HydrophobicContact CD1-CE1 4.25Å; I54-F58 HydrophobicContact CD1-CG 4.32Å; I54-F58 HydrophobicContact CD1-CZ 4.44Å; I54-F58 HydrophobicContact CG2-CB 4.4Å; I54-F58 HydrophobicContact CG2-CD1 3.66Å; I54-F58 HydrophobicContact CG2-CE1 4.27Å; I54-F58 HydrophobicContact CG2-CG 4.28Å; I54-V97 HydrophobicContact CB-CG1 4.49Å; I54-V97 HydrophobicContact CD1-CG1 4.14Å; I54-I123 HydrophobicContact CD1-CD1 3.9Å; I54-I123 HydrophobicContact CD1-CG1 4.46Å; I54-I123 HydrophobicContact CG1-CD1 4.12Å
55K72.4Confident88.2Confident183 Ų18350.3 Ų50.380%0.79628%0.278SS*.  trans-110.6-16179.7-69.6172.3-174.5177.70113.9P53P53-K55 PolarHBondContact O-N 3.47Å; P53-K55 VanDerWaalsContact O-N 3.13Å
56N74.5Confident87.3Confident100 Ų10051.7 Ų51.754%0.53530%0.301SS..SBendtrans-116.4167.1-177.1-64-8000109.2I54 F58I54-N56 WeakPolarHBondContact CG2-O 3.47Å; N56-F58 PolarHBondContact O-N 3.33Å
57N79.9Confident86.2Confident106 Ų10654.5 Ų54.557%0.56732%0.318SS*.  trans-56.1129.9171.1-68.914.4000110.7P124N57-P124 VanDerWaalsContact O-CD 3.24Å; N57-P124 WeakPolarHBondContact O-CD 3.45Å; N57-P124 WeakPolarHBondContact O-CG 3.37Å
58F88.7Confident84.5Confident2 Ų258.6 Ų58.61%0.00934%0.344CS..  trans-119.7165167.881.8-76.1000109.7F48 I54 N56 L60 F75 L77 V95 V97 V121 R122 I123F48-F58 HydrophobicContact CE2-CE2 4.35Å; F48-F58 HydrophobicContact CZ-CE2 4.3Å; F48-F58 HydrophobicContact CZ-CZ 4.31Å; I54-F58 HydrophobicContact CD1-CD1 4.2Å; I54-F58 HydrophobicContact CD1-CE1 4.25Å; I54-F58 HydrophobicContact CD1-CG 4.32Å; I54-F58 HydrophobicContact CD1-CZ 4.44Å; I54-F58 HydrophobicContact CG2-CB 4.4Å; I54-F58 HydrophobicContact CG2-CD1 3.66Å; I54-F58 HydrophobicContact CG2-CE1 4.27Å; I54-F58 HydrophobicContact CG2-CG 4.28Å; N56-F58 PolarHBondContact O-N 3.33Å; F58-L60 HydrophobicContact CE2-CB 4.02Å; F58-L60 HydrophobicContact CE2-CD1 4.5Å; F58-F75 AromaticContact CE1-CE1 3.93Å; F58-F75 HydrophobicContact CE1-CE1 3.93Å; F58-F75 HydrophobicContact CZ-CD1 4.1Å; F58-F75 AromaticContact CZ-CE1 3.78Å; F58-F75 HydrophobicContact CZ-CE1 3.78Å; F58-L77 HydrophobicContact CD1-CB 4.19Å; F58-L77 HydrophobicContact CD1-CD1 4.5Å; F58-L77 HydrophobicContact CE1-CB 4.48Å; F58-L77 HydrophobicContact CE1-CD1 4.17Å; F58-L77 PolarHBondContact O-N 2.93Å; F58-V95 HydrophobicContact CZ-CG1 4.33Å; F58-V97 HydrophobicContact CE1-CG1 4.13Å; F58-V97 HydrophobicContact CE1-CG2 3.99Å; F58-V97 HydrophobicContact CZ-CG1 4.46Å; F58-V97 HydrophobicContact CZ-CG2 4.05Å; F58-V121 HydrophobicContact CD2-CG1 4.04Å; F58-V121 HydrophobicContact CE2-CG1 4.28Å; F58-R122 WeakPolarHBondContact CA-O 3.33Å; F58-R122 WeakPolarHBondContact CB-O 3.45Å; F58-I123 HydrophobicContact CB-CG1 3.87Å; F58-I123 HydrophobicContact CD2-CG1 4.42Å; F58-I123 HydrophobicContact CG-CG1 4.44Å
59V90.9Very high82.8Confident46 Ų4663.5 Ų63.528%0.27938%0.379SS..EExtended strand (participates in β ladder)trans-121.7133.5176.1-170.30000108.9F75 F76 R122V59-F75 WeakPolarHBondContact CA-O 3.24Å; V59-F76 HydrophobicContact CB-CD1 4.33Å; V59-F76 HydrophobicContact CB-CE1 4.36Å; V59-F76 HydrophobicContact CG1-CD1 3.89Å; V59-F76 HydrophobicContact CG1-CE1 3.61Å; V59-F76 HydrophobicContact CG1-CZ 4.07Å; V59-F76 HydrophobicContact CG2-CD1 3.67Å; V59-F76 HydrophobicContact CG2-CE1 3.79Å; V59-R122 PolarHBondContact N-O 2.95Å; V59-R122 PolarHBondContact O-N 2.87Å
60L93.6Very high81.6Confident0 Ų065 Ų650%038%0.381CS..EExtended strand (participates in β ladder)trans-122.3125.9169.2-175.8149.9000108.4F48 F58 S74 F75 L93 V95 A102 S120 V121F48-L60 HydrophobicContact CD1-CD1 3.99Å; F48-L60 HydrophobicContact CE1-CD1 3.79Å; F48-L60 HydrophobicContact CZ-CD1 4.48Å; F58-L60 HydrophobicContact CE2-CB 4.02Å; F58-L60 HydrophobicContact CE2-CD1 4.5Å; L60-S74 CarbonylContact O-C 3.5Å; L60-S74 WeakPolarHBondContact O-CA 3.36Å; L60-F75 HydrophobicContact CB-CB 4.46Å; L60-F75 PolarHBondContact N-O 3.41Å; L60-F75 PolarHBondContact O-N 2.92Å; L60-L93 HydrophobicContact CD2-CD1 4.33Å; L60-L93 HydrophobicContact CD2-CD2 4.14Å; L60-V95 HydrophobicContact CD1-CG1 4.47Å; L60-V95 HydrophobicContact CD2-CG2 4.39Å; L60-A102 HydrophobicContact CD1-CB 3.42Å; L60-A102 VanDerWaalsContact CD1-CB 3.42Å; L60-A102 HydrophobicContact CD2-CB 3.88Å; L60-A102 HydrophobicContact CG-CB 4.33Å; L60-S120 CarbonylContact C-O 3.54Å; L60-S120 WeakPolarHBondContact CA-O 3.07Å; L60-V121 HydrophobicContact CD1-CG2 3.78Å; L60-V121 HydrophobicContact CG-CG2 4.04Å
61A94Very high81.3Confident10 Ų1064.6 Ų64.68%0.08338%0.381CS..EExtended strand (participates in β ladder)trans-130.6134.917900000110.5A71 S120A61-A71 HydrophobicContact CB-CB 4.48Å; A61-S120 PolarHBondContact N-O 3.36Å; A61-S120 PolarHBondContact O-N 3.05Å; A61-S120 PolarHBondContact O-OG 3.33Å
62W94.6Very high81.6Confident0 Ų064.2 Ų64.20%038%0.378CS..EExtended strand (participates in β ladder)trans-94.8117.6164.3-82.194.1000108.4I29 L44 C46 A71 V72 A73 L104 Q118 C119 T135I29-W62 HydrophobicContact CD1-CH2 3.72Å; I29-W62 HydrophobicContact CD1-CZ3 3.89Å; I29-W62 HydrophobicContact CG1-CH2 4.27Å; L44-W62 HydrophobicContact CB-CH2 3.5Å; L44-W62 HydrophobicContact CB-CZ2 3.9Å; L44-W62 HydrophobicContact CB-CZ3 4Å; L44-W62 HydrophobicContact CD1-CE3 4.48Å; L44-W62 HydrophobicContact CD1-CH2 4.41Å; L44-W62 HydrophobicContact CD1-CZ3 4.04Å; L44-W62 WeakPolarHBondContact O-CZ2 3.23Å; C46-W62 HydrophobicContact CB-CH2 4.08Å; C46-W62 HydrophobicContact CB-CZ2 3.47Å; C46-W62 VanDerWaalsContact CB-CZ2 3.47Å; W62-A71 CarbonylContact O-C 3.58Å; W62-V72 HydrophobicContact CB-CB 4.45Å; W62-V72 WeakPolarHBondContact O-CB 3.46Å; W62-V72 PolarHBondContact O-N 2.92Å; W62-A73 PolarHBondContact N-O 2.93Å; W62-A73 PolarHBondContact O-N 2.93Å; W62-L104 HydrophobicContact CB-CD2 3.77Å; W62-L104 HydrophobicContact CD2-CB 4.14Å; W62-L104 HydrophobicContact CD2-CD2 3.92Å; W62-L104 HydrophobicContact CE3-CD2 4.33Å; W62-L104 HydrophobicContact CG-CB 4.12Å; W62-L104 HydrophobicContact CG-CD2 3.7Å; W62-L104 HydrophobicContact CG-CG 4.48Å; W62-L104 HydrophobicContact CZ2-CB 4.37Å; W62-Q118 CarbonylContact C-O 3.6Å; W62-Q118 VanDerWaalsContact CA-O 3.26Å; W62-Q118 WeakPolarHBondContact CA-O 3.42Å; W62-C119 HydrophobicContact CD2-CB 4.06Å; W62-C119 HydrophobicContact CE3-CB 4.08Å; W62-C119 HydrophobicContact CH2-CB 4.03Å; W62-C119 HydrophobicContact CZ2-CB 4.01Å; W62-C119 HydrophobicContact CZ3-CB 4.05Å; W62-T135 HydrophobicContact CZ3-CG2 4.34Å
63D91.9Very high82.1Confident27 Ų2759 Ų5914%0.14435%0.35CS..EExtended strand (participates in β ladder)trans-115.8170.6179.7-40.1-63.5000112.1A71 Y117 Q118D63-A71 WeakPolarHBondContact OD1-CA 3.39Å; D63-A71 WeakPolarHBondContact OD1-CB 3.42Å; D63-Y117 CarbonylContact O-C 3.49Å; D63-Y117 WeakPolarHBondContact O-CA 3.41Å; D63-Q118 HydrophobicContact CB-CG 3.7Å; D63-Q118 PolarHBondContact N-O 3.4Å; D63-Q118 PolarHBondContact O-N 3.47Å; D63-Q118 PolarHBondContact OD2-NE2 3.02Å
64V91.1Very high82.7Confident14 Ų1454.8 Ų54.89%0.08532%0.323CS..EExtended strand (participates in β ladder)trans-99.2124.6166.2174.60000109.5G66 V67 V72 R115 Y117V64-G66 PolarHBondContact O-N 3.4Å; V64-V67 HydrophobicContact CB-CB 4.3Å; V64-V67 HydrophobicContact CB-CG2 4.25Å; V64-V67 HydrophobicContact CG1-CB 4.33Å; V64-V67 HydrophobicContact CG1-CG2 3.77Å; V64-V67 PolarHBondContact O-N 3.45Å; V64-V72 HydrophobicContact CG2-CG2 3.9Å; V64-R115 HydrophobicContact CG1-CB 4.16Å; V64-R115 HydrophobicContact CG1-CG 4.5Å; V64-Y117 HydrophobicContact CG2-CE1 4.37Å
65V88.8Confident83.3Confident67 Ų6754.3 Ų54.341%0.40632%0.32SS..THydrogen-bonded Turntrans-60130.1177.8-178.10000109.9H116 Q118V65-H116 HydrophobicContact CB-CB 3.93Å; V65-H116 HydrophobicContact CG2-CB 4.03Å; V65-H116 PolarHBondContact N-O 2.93Å; V65-Q118 HydrophobicContact CG2-CB 3.97Å; V65-Q118 HydrophobicContact CG2-CG 4.19Å
66G78.1Confident84.1Confident75 Ų7549.8 Ų49.877%0.77330%0.3SS*.THydrogen-bonded Turntrans85.6-2.5-179.600000115.7V64 P68V64-G66 PolarHBondContact O-N 3.4Å; G66-P68 WeakPolarHBondContact O-CD 3.37Å
67V73.6Confident84.6Confident59 Ų5946.7 Ų46.736%0.35828%0.283SS..  trans-110.295.2175.1-176.50000109.4V64 S69V64-V67 HydrophobicContact CB-CB 4.3Å; V64-V67 HydrophobicContact CB-CG2 4.25Å; V64-V67 HydrophobicContact CG1-CB 4.33Å; V64-V67 HydrophobicContact CG1-CG2 3.77Å; V64-V67 PolarHBondContact O-N 3.45Å; V67-S69 PolarHBondContact O-N 3.43Å
68P58.2Low84.7Confident131 Ų13148.5 Ų48.585%0.85129%0.293SS*.THydrogen-bonded Turntrans-77.113-158.431.5-38.6000116.3G66G66-P68 WeakPolarHBondContact O-CD 3.37Å
69S58.4Low84.6Confident106 Ų10651.2 Ų51.274%0.74131%0.312SS*.THydrogen-bonded Turntrans-153.49.2-168.358.40000116.9V67V67-S69 PolarHBondContact O-N 3.43Å
70K66.2Low84.4Confident141 Ų14154.5 Ų54.561%0.61334%0.335SS*.  trans-140.2104.9173.6-69-169.3177.7-176.30111.9
71A82.5Confident84.3Confident27 Ų2757 Ų5722%0.22335%0.35CS..EExtended strand (participates in β ladder)trans-60.3151.1159.200000109.8A61 W62 D63 S74 A84A61-A71 HydrophobicContact CB-CB 4.48Å; W62-A71 CarbonylContact O-C 3.58Å; D63-A71 WeakPolarHBondContact OD1-CA 3.39Å; D63-A71 WeakPolarHBondContact OD1-CB 3.42Å; A71-S74 WeakPolarHBondContact CB-OG 3.29Å; A71-A84 WeakPolarHBondContact O-CB 3.16Å
72V91.8Very high84.2Confident1 Ų161.2 Ų61.21%0.00637%0.371CS..EExtended strand (participates in β ladder)trans-76.1-47.9169.6179.90000109.3W62 V64 A84 Y87 L104 L106 Y117W62-V72 HydrophobicContact CB-CB 4.45Å; W62-V72 WeakPolarHBondContact O-CB 3.46Å; W62-V72 PolarHBondContact O-N 2.92Å; V64-V72 HydrophobicContact CG2-CG2 3.9Å; V72-A84 PolarHBondContact O-N 3.33Å; V72-Y87 HydrophobicContact CB-CD2 4.34Å; V72-Y87 HydrophobicContact CB-CE2 4.25Å; V72-Y87 HydrophobicContact CG1-CD1 3.87Å; V72-Y87 HydrophobicContact CG1-CD2 3.79Å; V72-Y87 HydrophobicContact CG1-CE1 3.97Å; V72-Y87 HydrophobicContact CG1-CE2 3.91Å; V72-Y87 HydrophobicContact CG1-CG 3.77Å; V72-Y87 HydrophobicContact CG2-CE2 3.97Å; V72-L104 HydrophobicContact CG1-CD2 3.97Å; V72-L106 HydrophobicContact CG1-CD2 4.13Å; V72-Y117 HydrophobicContact CG2-CD1 4.03Å; V72-Y117 HydrophobicContact CG2-CE1 3.81Å
73A93.6Very high84.2Confident1 Ų163.5 Ų63.51%0.00838%0.382CS..EExtended strand (participates in β ladder)trans-150.8145.8171.600000110.3W62 V81 D82 I83 L93 L104W62-A73 PolarHBondContact N-O 2.93Å; W62-A73 PolarHBondContact O-N 2.93Å; A73-V81 HydrophobicContact CB-CG1 4.48Å; A73-D82 CarbonylContact C-O 3.55Å; A73-D82 WeakPolarHBondContact CA-O 3.44Å; A73-I83 HydrophobicContact CB-CG1 4.33Å; A73-L93 HydrophobicContact CB-CB 3.95Å; A73-L93 HydrophobicContact CB-CD2 3.9Å; A73-L104 HydrophobicContact CB-CD1 4.27Å
74S93.6Very high84.1Confident15 Ų1562.9 Ų62.911%0.10538%0.381CS..EExtended strand (participates in β ladder)trans-127.7139.2176-61.20000111.3L60 A71 D82L60-S74 CarbonylContact O-C 3.5Å; L60-S74 WeakPolarHBondContact O-CA 3.36Å; A71-S74 WeakPolarHBondContact CB-OG 3.29Å; S74-D82 PolarHBondContact N-O 2.92Å; S74-D82 PolarHBondContact O-N 3.49Å
75F92.8Very high84.1Confident30 Ų3067.5 Ų67.513%0.13241%0.411CS..EExtended strand (participates in β ladder)trans-117.9128.5174.2174.1-97.9000109.6F58 V59 L60 V81 L93 V95F58-F75 AromaticContact CE1-CE1 3.93Å; F58-F75 HydrophobicContact CE1-CE1 3.93Å; F58-F75 HydrophobicContact CZ-CD1 4.1Å; F58-F75 AromaticContact CZ-CE1 3.78Å; F58-F75 HydrophobicContact CZ-CE1 3.78Å; V59-F75 WeakPolarHBondContact CA-O 3.24Å; L60-F75 HydrophobicContact CB-CB 4.46Å; L60-F75 PolarHBondContact N-O 3.41Å; L60-F75 PolarHBondContact O-N 2.92Å; F75-V81 HydrophobicContact CD2-CG2 4.07Å; F75-L93 HydrophobicContact CB-CD2 4.04Å; F75-V95 HydrophobicContact CB-CG2 3.97Å; F75-V95 HydrophobicContact CD1-CB 4.17Å; F75-V95 HydrophobicContact CD1-CG1 4.07Å; F75-V95 HydrophobicContact CD1-CG2 4.03Å; F75-V95 HydrophobicContact CD2-CB 4.41Å; F75-V95 HydrophobicContact CD2-CG2 4.17Å; F75-V95 HydrophobicContact CE1-CB 4.24Å; F75-V95 HydrophobicContact CE1-CG1 4.03Å; F75-V95 HydrophobicContact CE2-CB 4.47Å; F75-V95 HydrophobicContact CG-CB 4.25Å; F75-V95 HydrophobicContact CG-CG2 3.79Å; F75-V95 HydrophobicContact CZ-CB 4.38Å
76F90.3Very high84.1Confident88 Ų8867.8 Ų67.839%0.38642%0.417SS..EExtended strand (participates in β ladder)trans-119.3133.2172.4-57.8-98.8000107.8V59 N78 S79V59-F76 HydrophobicContact CB-CD1 4.33Å; V59-F76 HydrophobicContact CB-CE1 4.36Å; V59-F76 HydrophobicContact CG1-CD1 3.89Å; V59-F76 HydrophobicContact CG1-CE1 3.61Å; V59-F76 HydrophobicContact CG1-CZ 4.07Å; V59-F76 HydrophobicContact CG2-CD1 3.67Å; V59-F76 HydrophobicContact CG2-CE1 3.79Å; F76-N78 PolarHBondContact O-N 3.42Å; F76-S79 WeakPolarHBondContact O-CB 3.49Å; F76-S79 PolarHBondContact O-N 2.98Å
77L84.2Confident84.7Confident35 Ų3564.9 Ų64.918%0.18338%0.382CS..THydrogen-bonded Turntrans-54.1134.9179.9-170.668.5000111.2F58 S79F58-L77 HydrophobicContact CD1-CB 4.19Å; F58-L77 HydrophobicContact CD1-CD1 4.5Å; F58-L77 HydrophobicContact CE1-CB 4.48Å; F58-L77 HydrophobicContact CE1-CD1 4.17Å; F58-L77 PolarHBondContact O-N 2.93Å; L77-S79 PolarHBondContact O-N 3.44Å
78N82.3Confident85.5Confident144 Ų14469.1 Ų69.177%0.7740%0.398SS*.THydrogen-bonded Turntrans62.915.5-175.8-50.7-53.6000115.9F76F76-N78 PolarHBondContact O-N 3.42Å
79S85.8Confident87Confident58 Ų5866.8 Ų66.841%0.40640%0.398SS..SBendtrans-118.2158.8176.3-50.60000110.6F76 L77F76-S79 WeakPolarHBondContact O-CB 3.49Å; F76-S79 PolarHBondContact O-N 2.98Å; L77-S79 PolarHBondContact O-N 3.44Å
80P87.4Confident88.7Confident116 Ų11664.3 Ų64.375%0.75337%0.373SS*.PPolyproline II helixtrans-61.3156.9164.829-35.8000111
81V91.9Very high90.1Very high52 Ų5257.9 Ų57.932%0.31535%0.345SS..PPolyproline II helixtrans-66.5130.3168.6174.30000109.1A73 F75 I83 L93A73-V81 HydrophobicContact CB-CG1 4.48Å; F75-V81 HydrophobicContact CD2-CG2 4.07Å; V81-I83 HydrophobicContact CG1-CD1 4.3Å; V81-I83 HydrophobicContact CG1-CG1 3.77Å; V81-L93 HydrophobicContact CG1-CB 3.94Å; V81-L93 HydrophobicContact CG1-CD2 4.4Å
82D91.8Very high90.7Very high98 Ų9859.2 Ų59.252%0.52435%0.351SS..EExtended strand (participates in β ladder)trans-89.9133.9167.6-178.129.3000109.3A73 S74A73-D82 CarbonylContact C-O 3.55Å; A73-D82 WeakPolarHBondContact CA-O 3.44Å; S74-D82 PolarHBondContact N-O 2.92Å; S74-D82 PolarHBondContact O-N 3.49Å
83I93.2Very high90.9Very high48 Ų4859.6 Ų59.625%0.24635%0.353CS..EExtended strand (participates in β ladder)trans-129.3127.7-179-58.4-175.7000107.7A73 V81 A91A73-I83 HydrophobicContact CB-CG1 4.33Å; V81-I83 HydrophobicContact CG1-CD1 4.3Å; V81-I83 HydrophobicContact CG1-CG1 3.77Å; I83-A91 HydrophobicContact CG2-CB 3.97Å
84A91.2Very high90.9Very high14 Ų1465.4 Ų65.412%0.11638%0.38CS..  trans-65.2143.1-178.300000111.8A71 V72 S86 Y87 E88A71-A84 WeakPolarHBondContact O-CB 3.16Å; V72-A84 PolarHBondContact O-N 3.33Å; A84-S86 PolarHBondContact O-N 3.49Å; A84-Y87 HydrophobicContact CB-CD2 4.31Å; A84-Y87 CarbonylContact O-C 3.59Å; A84-Y87 WeakPolarHBondContact O-CA 3.39Å; A84-Y87 WeakPolarHBondContact O-CB 3.47Å; A84-Y87 PolarHBondContact O-N 2.92Å; A84-E88 PolarHBondContact O-N 2.98Å
85P89.8Confident90.8Very high111 Ų11166.2 Ų66.272%0.72138%0.384SS*.THydrogen-bonded Turntrans-55.6-23.1-175.4-31.236.4000116.5Y87P85-Y87 PolarHBondContact O-N 3.08Å
86S88.8Confident90.8Very high74 Ų7467.4 Ų67.452%0.51739%0.392SS..THydrogen-bonded Turntrans-75.1-3.6173.354.30000114.4A84 R90A84-S86 PolarHBondContact O-N 3.49Å; S86-R90 PolarHBondContact O-NE 3.39Å; S86-R90 PolarHBondContact O-NH2 3.41Å; S86-R90 VanDerWaalsContact O-NH2 3.1Å
87Y91.2Very high90.7Very high13 Ų1365.6 Ų65.65%0.05139%0.388CS..THydrogen-bonded Turntrans-130.3-0.3-177.1-66.4-78.6000112.5V72 A84 P85 R90 A91 L106 D113 Y117V72-Y87 HydrophobicContact CB-CD2 4.34Å; V72-Y87 HydrophobicContact CB-CE2 4.25Å; V72-Y87 HydrophobicContact CG1-CD1 3.87Å; V72-Y87 HydrophobicContact CG1-CD2 3.79Å; V72-Y87 HydrophobicContact CG1-CE1 3.97Å; V72-Y87 HydrophobicContact CG1-CE2 3.91Å; V72-Y87 HydrophobicContact CG1-CG 3.77Å; V72-Y87 HydrophobicContact CG2-CE2 3.97Å; A84-Y87 HydrophobicContact CB-CD2 4.31Å; A84-Y87 CarbonylContact O-C 3.59Å; A84-Y87 WeakPolarHBondContact O-CA 3.39Å; A84-Y87 WeakPolarHBondContact O-CB 3.47Å; A84-Y87 PolarHBondContact O-N 2.92Å; P85-Y87 PolarHBondContact O-N 3.08Å; Y87-R90 VanDerWaalsContact CD1-NH2 3.3Å; Y87-R90 WeakPolarHBondContact O-CG 3.4Å; Y87-R90 PolarHBondContact O-N 3.31Å; Y87-A91 WeakPolarHBondContact O-CB 3.24Å; Y87-A91 PolarHBondContact O-N 2.93Å; Y87-L106 HydrophobicContact CD1-CD2 3.89Å; Y87-L106 HydrophobicContact CE1-CD2 4.24Å; Y87-D113 WeakPolarHBondContact CE1-OD1 3.47Å; Y87-Y117 PolarHBondContact OH-OH 3.36Å
88E90.4Very high90.9Very high148 Ų14871.9 Ų71.969%0.69242%0.422SS*.THydrogen-bonded Turntrans-58.3137.8177.8-169.1174.2-178.200111.3A84 R90A84-E88 PolarHBondContact O-N 2.98Å; E88-R90 PolarHBondContact O-N 2.89Å
89G90.5Very high91.3Very high83 Ų8372.4 Ų72.486%0.85641%0.413SS*.THydrogen-bonded Turntrans68.9-8.8-177.200000116.3
90R94.3Very high91.6Very high54 Ų5470 Ų7020%0.20440%0.397CS..THydrogen-bonded Turntrans-120.9-23.617971.1-178.4-168.6110-3.1115S86 Y87 E88 K107 D113S86-R90 PolarHBondContact O-NE 3.39Å; S86-R90 PolarHBondContact O-NH2 3.41Å; S86-R90 VanDerWaalsContact O-NH2 3.1Å; Y87-R90 VanDerWaalsContact CD1-NH2 3.3Å; Y87-R90 WeakPolarHBondContact O-CG 3.4Å; Y87-R90 PolarHBondContact O-N 3.31Å; E88-R90 PolarHBondContact O-N 2.89Å; R90-K107 WeakPolarHBondContact O-CB 2.92Å; R90-K107 WeakPolarHBondContact O-CG 3.12Å; R90-K107 PolarHBondContact O-N 3.09Å; R90-D113 IonicContact CZ-OD1 2.68Å; R90-D113 IonicContact CZ-OD2 2.66Å; R90-D113 VanDerWaalsContact NH1-CG 3.26Å; R90-D113 IonicContact NH1-OD1 2.67Å; R90-D113 PolarHBondContact NH1-OD1 3.12Å; R90-D113 VanDerWaalsContact NH1-OD1 3.08Å; R90-D113 IonicContact NH1-OD2 3.33Å; R90-D113 PolarHBondContact NH1-OD2 3.28Å; R90-D113 IonicContact NH2-OD1 3.61Å; R90-D113 PolarHBondContact NH2-OD1 3.29Å; R90-D113 IonicContact NH2-OD2 3.74Å
91A95Very high91.9Very high5 Ų567.3 Ų67.34%0.04138%0.375CS..EExtended strand (participates in β ladder)trans-91.9155.2169.400000111.9I83 Y87 L104 L105 L106I83-A91 HydrophobicContact CG2-CB 3.97Å; Y87-A91 WeakPolarHBondContact O-CB 3.24Å; Y87-A91 PolarHBondContact O-N 2.93Å; A91-L104 HydrophobicContact CB-CD1 4.3Å; A91-L105 CarbonylContact C-O 3.56Å; A91-L105 VanDerWaalsContact CA-O 3.28Å; A91-L105 WeakPolarHBondContact CA-O 3.47Å; A91-L106 HydrophobicContact CB-CD2 3.69Å
92T95.1Very high92Very high55 Ų5564.8 Ų64.834%0.33736%0.36SS..EExtended strand (participates in β ladder)trans-149126.8167.2-53.70000107.9E94 L105T92-E94 HydrophobicContact CG2-CG 4.4Å; T92-L105 PolarHBondContact N-O 2.83Å; T92-L105 PolarHBondContact O-N 2.91Å
93L95.1Very high92.2Very high9 Ų961.8 Ų61.85%0.04735%0.345CS..EExtended strand (participates in β ladder)trans-110.8120.7176173.860.9000109L60 A73 F75 V81 V95 A102 L104L60-L93 HydrophobicContact CD2-CD1 4.33Å; L60-L93 HydrophobicContact CD2-CD2 4.14Å; A73-L93 HydrophobicContact CB-CB 3.95Å; A73-L93 HydrophobicContact CB-CD2 3.9Å; F75-L93 HydrophobicContact CB-CD2 4.04Å; V81-L93 HydrophobicContact CG1-CB 3.94Å; V81-L93 HydrophobicContact CG1-CD2 4.4Å; L93-V95 HydrophobicContact CD1-CG2 4.11Å; L93-V95 HydrophobicContact CD2-CG2 4.44Å; L93-V95 HydrophobicContact CG-CG2 4.02Å; L93-A102 HydrophobicContact CD1-CB 4.5Å; L93-L104 HydrophobicContact CB-CD1 4.33Å; L93-L104 HydrophobicContact CD1-CB 4.34Å
94E93.7Very high92.4Very high124 Ų12459.5 Ų59.558%0.57933%0.333SS*.EExtended strand (participates in β ladder)trans-110.7138.7173.5-65.3173.1172.800108.4T92 A102 T103T92-E94 HydrophobicContact CG2-CG 4.4Å; E94-A102 CarbonylContact O-C 3.6Å; E94-A102 WeakPolarHBondContact O-CA 3.22Å; E94-T103 PolarHBondContact N-O 3.44Å; E94-T103 PolarHBondContact O-N 3.38Å
95V93.3Very high92.6Very high32 Ų3261 Ų6119%0.19434%0.339CS..EExtended strand (participates in β ladder)trans-134.7117.1-177.4-175.90000109.9F48 F58 L60 F75 L93 V97 A102F48-V95 HydrophobicContact CE1-CG1 4.42Å; F48-V95 HydrophobicContact CZ-CG1 4.39Å; F58-V95 HydrophobicContact CZ-CG1 4.33Å; L60-V95 HydrophobicContact CD1-CG1 4.47Å; L60-V95 HydrophobicContact CD2-CG2 4.39Å; F75-V95 HydrophobicContact CB-CG2 3.97Å; F75-V95 HydrophobicContact CD1-CB 4.17Å; F75-V95 HydrophobicContact CD1-CG1 4.07Å; F75-V95 HydrophobicContact CD1-CG2 4.03Å; F75-V95 HydrophobicContact CD2-CB 4.41Å; F75-V95 HydrophobicContact CD2-CG2 4.17Å; F75-V95 HydrophobicContact CE1-CB 4.24Å; F75-V95 HydrophobicContact CE1-CG1 4.03Å; F75-V95 HydrophobicContact CE2-CB 4.47Å; F75-V95 HydrophobicContact CG-CB 4.25Å; F75-V95 HydrophobicContact CG-CG2 3.79Å; F75-V95 HydrophobicContact CZ-CB 4.38Å; L93-V95 HydrophobicContact CD1-CG2 4.11Å; L93-V95 HydrophobicContact CD2-CG2 4.44Å; L93-V95 HydrophobicContact CG-CG2 4.02Å; V95-V97 HydrophobicContact CG1-CG2 4.26Å; V95-A102 HydrophobicContact CG1-CB 4.44Å; V95-A102 HydrophobicContact CG2-CB 4.09Å
96D91.6Very high92.9Very high54 Ų5455.7 Ų55.729%0.28930%0.304SS..EExtended strand (participates in β ladder)trans-102.899.6175.4-174.2-26000108.5D98 R99 G100 E101D96-D98 VanDerWaalsContact C-N 3.33Å; D96-D98 PolarHBondContact OD1-N 2.88Å; D96-R99 HydrophobicContact CB-CB 4.34Å; D96-R99 PolarHBondContact OD1-N 3.05Å; D96-R99 WeakPolarHBondContact OD2-CD 3.48Å; D96-R99 WeakPolarHBondContact OD2-CG 3.28Å; D96-R99 IonicContact OD2-CZ 3.98Å; D96-R99 IonicContact OD2-NE 3.99Å; D96-R99 IonicContact OD2-NH1 3.19Å; D96-R99 PolarHBondContact OD2-NH1 3.03Å; D96-G100 WeakPolarHBondContact O-CA 3.12Å; D96-G100 PolarHBondContact O-N 3.26Å; D96-E101 PolarHBondContact N-O 2.8Å; D96-E101 PolarHBondContact O-N 3.34Å
97V88.5Confident93.3Very high50 Ų5056.1 Ų56.130%0.30330%0.297SS..THydrogen-bonded Turntrans-72.2-29-175.2-171.40000111.8I54 F58 V95I54-V97 HydrophobicContact CB-CG1 4.49Å; I54-V97 HydrophobicContact CD1-CG1 4.14Å; F58-V97 HydrophobicContact CE1-CG1 4.13Å; F58-V97 HydrophobicContact CE1-CG2 3.99Å; F58-V97 HydrophobicContact CZ-CG1 4.46Å; F58-V97 HydrophobicContact CZ-CG2 4.05Å; V95-V97 HydrophobicContact CG1-CG2 4.26Å
98D87.6Confident93.4Very high167 Ų16762.9 Ų62.989%0.89333%0.327SS*.THydrogen-bonded Turntrans-78.5-33.1-179.1-71-38000111.8D96D96-D98 VanDerWaalsContact C-N 3.33Å; D96-D98 PolarHBondContact OD1-N 2.88Å
99R91.2Very high93.7Very high155 Ų15555.9 Ų55.959%0.58529%0.294SS*.THydrogen-bonded Turntrans-88.5-14.8172.8-68.7-179.944.2-120.52.6114D96 E101D96-R99 HydrophobicContact CB-CB 4.34Å; D96-R99 PolarHBondContact OD1-N 3.05Å; D96-R99 WeakPolarHBondContact OD2-CD 3.48Å; D96-R99 WeakPolarHBondContact OD2-CG 3.28Å; D96-R99 IonicContact OD2-CZ 3.98Å; D96-R99 IonicContact OD2-NE 3.99Å; D96-R99 IonicContact OD2-NH1 3.19Å; D96-R99 PolarHBondContact OD2-NH1 3.03Å; R99-E101 IonicContact CZ-OE1 3.08Å; R99-E101 IonicContact CZ-OE2 3.54Å; R99-E101 IonicContact NE-OE1 3.71Å; R99-E101 IonicContact NH1-OE2 2.68Å; R99-E101 IonicContact NH2-OE1 3.14Å; R99-E101 PolarHBondContact NH2-OE1 3.33Å; R99-E101 IonicContact NH2-OE2 3.37Å; R99-E101 PolarHBondContact NH2-OE2 3.29Å
100G91.3Very high93.9Very high8 Ų854.7 Ų54.78%0.08227%0.27CS..THydrogen-bonded Turntrans69.837-175.900000112.5S47 F48 D96S47-G100 CarbonylContact C-O 3.59Å; S47-G100 WeakPolarHBondContact CA-O 3.16Å; F48-G100 WeakPolarHBondContact CD1-O 3.45Å; F48-G100 VanDerWaalsContact CE1-C 3.47Å; F48-G100 PolarHBondContact N-O 2.95Å; F48-G100 WeakPolarHBondContact O-CA 3.45Å; D96-G100 WeakPolarHBondContact O-CA 3.12Å; D96-G100 PolarHBondContact O-N 3.26Å
101E94.6Very high93.8Very high59 Ų5955.3 Ų55.328%0.27628%0.276SS..EExtended strand (participates in β ladder)trans-121.2139.1-177.9-75.1178.3-147.600111.4C46 D96 R99C46-E101 CarbonylContact O-C 3.51Å; D96-E101 PolarHBondContact N-O 2.8Å; D96-E101 PolarHBondContact O-N 3.34Å; R99-E101 IonicContact CZ-OE1 3.08Å; R99-E101 IonicContact CZ-OE2 3.54Å; R99-E101 IonicContact NE-OE1 3.71Å; R99-E101 IonicContact NH1-OE2 2.68Å; R99-E101 IonicContact NH2-OE1 3.14Å; R99-E101 PolarHBondContact NH2-OE1 3.33Å; R99-E101 IonicContact NH2-OE2 3.37Å; R99-E101 PolarHBondContact NH2-OE2 3.29Å
102A94.9Very high93.7Very high0 Ų061.9 Ų61.90%031%0.306CS..EExtended strand (participates in β ladder)trans-132.9119.4173.400000110.1C46 F48 L60 L93 E94 V95C46-A102 HydrophobicContact CB-CB 4.4Å; C46-A102 PolarHBondContact N-O 2.57Å; C46-A102 PolarHBondContact O-N 3.27Å; F48-A102 HydrophobicContact CE1-CB 4.27Å; L60-A102 HydrophobicContact CD1-CB 3.42Å; L60-A102 VanDerWaalsContact CD1-CB 3.42Å; L60-A102 HydrophobicContact CD2-CB 3.88Å; L60-A102 HydrophobicContact CG-CB 4.33Å; L93-A102 HydrophobicContact CD1-CB 4.5Å; E94-A102 CarbonylContact O-C 3.6Å; E94-A102 WeakPolarHBondContact O-CA 3.22Å; V95-A102 HydrophobicContact CG1-CB 4.44Å; V95-A102 HydrophobicContact CG2-CB 4.09Å
103T95.9Very high93.6Very high34 Ų3459.3 Ų59.321%0.20929%0.29CS..EExtended strand (participates in β ladder)trans-113.4112.3-174.934.30000110.6T43 L44 T45 E94T43-T103 HydrophobicContact CG2-CG2 4.1Å; L44-T103 WeakPolarHBondContact O-CA 3.48Å; T45-T103 HydrophobicContact CG2-CG2 3.93Å; E94-T103 PolarHBondContact N-O 3.44Å; E94-T103 PolarHBondContact O-N 3.38Å
104L96.1Very high93.5Very high0 Ų061 Ų610%030%0.303CS..EExtended strand (participates in β ladder)trans-95109.2170.8176.164.2000109.2T43 L44 W62 V72 A73 A91 L93 L106T43-L104 WeakPolarHBondContact CA-O 3.34Å; L44-L104 HydrophobicContact CB-CB 4.48Å; L44-L104 HydrophobicContact CD1-CD2 4.49Å; L44-L104 PolarHBondContact N-O 2.85Å; L44-L104 PolarHBondContact O-N 3.17Å; W62-L104 HydrophobicContact CB-CD2 3.77Å; W62-L104 HydrophobicContact CD2-CB 4.14Å; W62-L104 HydrophobicContact CD2-CD2 3.92Å; W62-L104 HydrophobicContact CE3-CD2 4.33Å; W62-L104 HydrophobicContact CG-CB 4.12Å; W62-L104 HydrophobicContact CG-CD2 3.7Å; W62-L104 HydrophobicContact CG-CG 4.48Å; W62-L104 HydrophobicContact CZ2-CB 4.37Å; V72-L104 HydrophobicContact CG1-CD2 3.97Å; A73-L104 HydrophobicContact CB-CD1 4.27Å; A91-L104 HydrophobicContact CB-CD1 4.3Å; L93-L104 HydrophobicContact CB-CD1 4.33Å; L93-L104 HydrophobicContact CD1-CB 4.34Å; L104-L106 HydrophobicContact CD1-CD2 4.15Å; L104-L106 HydrophobicContact CD2-CD1 4.47Å; L104-L106 HydrophobicContact CD2-CD2 4.28Å; L104-L106 HydrophobicContact CD2-CG 4.3Å; L104-L106 HydrophobicContact CG-CD2 4.18Å; L104-L106 HydrophobicContact CG-CG 4.15Å
105L96.3Very high93.5Very high45 Ų4559 Ų5924%0.23629%0.29CS..EExtended strand (participates in β ladder)trans-87.8124168.9175.658.4000109.1D41 V42 A91 T92 K107D41-L105 HydrophobicContact CB-CD1 4.34Å; V42-L105 WeakPolarHBondContact O-CA 3.36Å; A91-L105 CarbonylContact C-O 3.56Å; A91-L105 VanDerWaalsContact CA-O 3.28Å; A91-L105 WeakPolarHBondContact CA-O 3.47Å; T92-L105 PolarHBondContact N-O 2.83Å; T92-L105 PolarHBondContact O-N 2.91Å; L105-K107 HydrophobicContact CD1-CG 4.4Å; L105-K107 HydrophobicContact CG-CG 4.13Å
106L96.1Very high93.6Very high0 Ų063 Ų630%031%0.306CS..EExtended strand (participates in β ladder)trans-114.5120.7171.2-65.2178.4000109D41 V42 V72 Y87 A91 L104 L109 Y117D41-L106 CarbonylContact C-O 3.58Å; D41-L106 WeakPolarHBondContact CA-O 3.1Å; V42-L106 HydrophobicContact CG1-CB 3.98Å; V42-L106 PolarHBondContact N-O 2.94Å; V42-L106 PolarHBondContact O-N 2.83Å; V72-L106 HydrophobicContact CG1-CD2 4.13Å; Y87-L106 HydrophobicContact CD1-CD2 3.89Å; Y87-L106 HydrophobicContact CE1-CD2 4.24Å; A91-L106 HydrophobicContact CB-CD2 3.69Å; L104-L106 HydrophobicContact CD1-CD2 4.15Å; L104-L106 HydrophobicContact CD2-CD1 4.47Å; L104-L106 HydrophobicContact CD2-CD2 4.28Å; L104-L106 HydrophobicContact CD2-CG 4.3Å; L104-L106 HydrophobicContact CG-CD2 4.18Å; L104-L106 HydrophobicContact CG-CG 4.15Å; L106-L109 HydrophobicContact CB-CD2 4.43Å; L106-Y117 HydrophobicContact CD1-CE1 3.87Å
107K95.9Very high93.7Very high83 Ų8360.4 Ų60.436%0.36129%0.292SS..  trans-99.5150.3-178.2-56.4-169.8175.8170.30112.9D41 R90 L105D41-K107 HydrophobicContact CB-CG 4.48Å; D41-K107 WeakPolarHBondContact OD1-CA 3.37Å; D41-K107 VanDerWaalsContact OD1-CB 3.32Å; D41-K107 WeakPolarHBondContact OD1-CB 3.46Å; D41-K107 WeakPolarHBondContact OD2-CG 3.33Å; R90-K107 WeakPolarHBondContact O-CB 2.92Å; R90-K107 WeakPolarHBondContact O-CG 3.12Å; R90-K107 PolarHBondContact O-N 3.09Å; L105-K107 HydrophobicContact CD1-CG 4.4Å; L105-K107 HydrophobicContact CG-CG 4.13Å
108K95.1Very high94Very high155 Ų15559.9 Ų59.967%0.67429%0.287SS*.SBendtrans48.964.8177.1-62.2-178178.3-179.70112.6D40 D41 T110D40-K108 WeakPolarHBondContact O-CA 3.17Å; D40-K108 PolarHBondContact O-N 2.87Å; D41-K108 PolarHBondContact OD1-N 2.98Å; K108-T110 PolarHBondContact O-N 2.8Å
109L95.3Very high94.3Very high2 Ų252 Ų521%0.0124%0.244CC..  trans-56.2134.1-177.4-76.4164.9000112.9V36 G39 D40 V42 L106 D113 V137 V139V36-L109 HydrophobicContact CB-CD1 3.71Å; V36-L109 HydrophobicContact CG1-CD1 3.47Å; V36-L109 VanDerWaalsContact CG1-CD1 3.47Å; V36-L109 HydrophobicContact CG2-CD1 4.47Å; G39-L109 PolarHBondContact N-O 3.16Å; D40-L109 WeakPolarHBondContact O-CB 3.36Å; D40-L109 WeakPolarHBondContact O-CG 3.46Å; D40-L109 PolarHBondContact O-N 2.96Å; V42-L109 HydrophobicContact CB-CD1 3.94Å; V42-L109 HydrophobicContact CG1-CD1 3.77Å; V42-L109 HydrophobicContact CG1-CD2 3.95Å; V42-L109 HydrophobicContact CG1-CG 4.22Å; L106-L109 HydrophobicContact CB-CD2 4.43Å; L109-D113 HydrophobicContact CD2-CB 3.68Å; L109-V137 HydrophobicContact CD2-CG1 4.43Å; L109-V139 HydrophobicContact CB-CG1 4.23Å; L109-V139 HydrophobicContact CB-CG2 4.04Å; L109-V139 HydrophobicContact CD1-CG2 4.44Å; L109-V139 HydrophobicContact CD2-CG2 4.23Å; L109-V139 HydrophobicContact CG-CG2 4.49Å
110T94.7Very high94.4Very high57 Ų5744.7 Ų44.735%0.3522%0.217SC..  trans-107.1162.5175.368.40000110.2K108 E112 D113 V139K108-T110 PolarHBondContact O-N 2.8Å; T110-E112 PolarHBondContact O-N 2.96Å; T110-E112 VanDerWaalsContact O-N 3.17Å; T110-D113 WeakPolarHBondContact CB-OD2 3.07Å; T110-D113 PolarHBondContact N-OD2 2.62Å; T110-D113 WeakPolarHBondContact O-CB 3.47Å; T110-D113 PolarHBondContact O-N 3.04Å; T110-D113 PolarHBondContact OG1-OD2 2.67Å; T110-V139 WeakPolarHBondContact O-CG2 3.11Å
111M93.1Very high94.5Very high68 Ų6844.3 Ų44.334%0.33521%0.213SC..G310 helixtrans-59.4-29.3175.7-64.1-49.2-56.600112.5K38 D113 S114 V139 E141 S170K38-M111 HydrophobicContact CB-SD 4.36Å; K38-M111 HydrophobicContact CD-CG 4.17Å; K38-M111 HydrophobicContact CD-SD 4.1Å; K38-M111 HydrophobicContact CG-SD 4.36Å; M111-D113 PolarHBondContact O-N 2.75Å; M111-S114 WeakPolarHBondContact O-CB 3.47Å; M111-S114 PolarHBondContact O-N 2.82Å; M111-S114 PolarHBondContact O-OG 3.38Å; M111-S114 VanDerWaalsContact O-OG 3.13Å; M111-V139 HydrophobicContact CE-CB 4.44Å; M111-V139 WeakPolarHBondContact CE-O 3.41Å; M111-V139 HydrophobicContact SD-CB 4.16Å; M111-V139 HydrophobicContact SD-CG1 3.87Å; M111-E141 HydrophobicContact SD-CB 4.35Å; M111-S170 VanDerWaalsContact CE-CB 3.5Å
112E91.6Very high94.3Very high143 Ų14349.5 Ų49.567%0.66823%0.23SC*.G310 helixtrans-65.2-19.2173.3-71.5-166.3-146.200114.2T110 S114 R115T110-E112 PolarHBondContact O-N 2.96Å; T110-E112 VanDerWaalsContact O-N 3.17Å; E112-S114 PolarHBondContact O-N 3.41Å; E112-R115 WeakPolarHBondContact O-CG 3.46Å; E112-R115 PolarHBondContact O-NE 2.86Å; E112-R115 PolarHBondContact O-NH2 3.42Å; E112-R115 VanDerWaalsContact O-NH2 3.15Å; E112-R115 IonicContact OE2-NH2 2.7Å
113D93.1Very high94Very high1 Ų150.5 Ų50.51%0.00524%0.235CC..G310 helixtrans-82.31175.9-58.9-62.4000112.6Y87 R90 L109 T110 M111 R115 Y117 V139Y87-D113 WeakPolarHBondContact CE1-OD1 3.47Å; R90-D113 IonicContact CZ-OD1 2.68Å; R90-D113 IonicContact CZ-OD2 2.66Å; R90-D113 VanDerWaalsContact NH1-CG 3.26Å; R90-D113 IonicContact NH1-OD1 2.67Å; R90-D113 PolarHBondContact NH1-OD1 3.12Å; R90-D113 VanDerWaalsContact NH1-OD1 3.08Å; R90-D113 IonicContact NH1-OD2 3.33Å; R90-D113 PolarHBondContact NH1-OD2 3.28Å; R90-D113 IonicContact NH2-OD1 3.61Å; R90-D113 PolarHBondContact NH2-OD1 3.29Å; R90-D113 IonicContact NH2-OD2 3.74Å; L109-D113 HydrophobicContact CD2-CB 3.68Å; T110-D113 WeakPolarHBondContact CB-OD2 3.07Å; T110-D113 PolarHBondContact N-OD2 2.62Å; T110-D113 WeakPolarHBondContact O-CB 3.47Å; T110-D113 PolarHBondContact O-N 3.04Å; T110-D113 PolarHBondContact OG1-OD2 2.67Å; M111-D113 PolarHBondContact O-N 2.75Å; D113-R115 VanDerWaalsContact C-N 3.26Å; D113-R115 PolarHBondContact O-N 3.47Å; D113-Y117 WeakPolarHBondContact O-CE2 3.45Å; D113-Y117 PolarHBondContact O-OH 3.32Å; D113-V139 HydrophobicContact CB-CG2 4.36Å
114S94.3Very high93.6Very high44 Ų4452.1 Ų52.131%0.30825%0.246SC..  trans-7377.3173.2-58.10000111.1M111 E112 V137 V139M111-S114 WeakPolarHBondContact O-CB 3.47Å; M111-S114 PolarHBondContact O-N 2.82Å; M111-S114 PolarHBondContact O-OG 3.38Å; M111-S114 VanDerWaalsContact O-OG 3.13Å; E112-S114 PolarHBondContact O-N 3.41Å; S114-V137 CarbonylContact C-O 3.59Å; S114-V137 VanDerWaalsContact CA-O 3.24Å; S114-V137 WeakPolarHBondContact CA-O 3.34Å; S114-V139 WeakPolarHBondContact OG-CB 3.45Å; S114-V139 PolarHBondContact OG-N 2.82Å; S114-V139 VanDerWaalsContact OG-N 3.11Å
115R93.1Very high93Very high82 Ų8259.3 Ų59.331%0.30929%0.285SS..SBendtrans-133.6165.4-171.9-53.5-165.7-169.6-145.9-4112.9V64 E112 D113 Y117 V137V64-R115 HydrophobicContact CG1-CB 4.16Å; V64-R115 HydrophobicContact CG1-CG 4.5Å; E112-R115 WeakPolarHBondContact O-CG 3.46Å; E112-R115 PolarHBondContact O-NE 2.86Å; E112-R115 PolarHBondContact O-NH2 3.42Å; E112-R115 VanDerWaalsContact O-NH2 3.15Å; E112-R115 IonicContact OE2-NH2 2.7Å; D113-R115 VanDerWaalsContact C-N 3.26Å; D113-R115 PolarHBondContact O-N 3.47Å; R115-Y117 HydrophobicContact CB-CD2 4.27Å; R115-Y117 HydrophobicContact CB-CE2 3.8Å; R115-Y117 WeakPolarHBondContact O-CD2 3.32Å; R115-V137 PolarHBondContact N-O 3.17Å; R115-V137 PolarHBondContact O-N 2.89Å
116H94.8Very high92.3Very high115 Ų11557.7 Ų57.753%0.53228%0.277SS..EExtended strand (participates in β ladder)trans-86.4113165.8-6872.1000108.1V65 S136V65-H116 HydrophobicContact CB-CB 3.93Å; V65-H116 HydrophobicContact CG2-CB 4.03Å; V65-H116 PolarHBondContact N-O 2.93Å; H116-S136 PolarHBondContact CD2-OG 3.39Å; H116-S136 PolarHBondContact NE2-OG 2.83Å
117Y94.2Very high91.3Very high0 Ų063.2 Ų63.20%031%0.306CS..EExtended strand (participates in β ladder)trans-95.5148.5176.8-68.8-99.6000109.7L44 D63 V64 V72 Y87 L106 D113 R115 S134 T135 V137L44-Y117 HydrophobicContact CD1-CD1 4.26Å; L44-Y117 HydrophobicContact CD1-CD2 4.32Å; L44-Y117 HydrophobicContact CD1-CG 3.99Å; D63-Y117 CarbonylContact O-C 3.49Å; D63-Y117 WeakPolarHBondContact O-CA 3.41Å; V64-Y117 HydrophobicContact CG2-CE1 4.37Å; V72-Y117 HydrophobicContact CG2-CD1 4.03Å; V72-Y117 HydrophobicContact CG2-CE1 3.81Å; Y87-Y117 PolarHBondContact OH-OH 3.36Å; L106-Y117 HydrophobicContact CD1-CE1 3.87Å; D113-Y117 WeakPolarHBondContact O-CE2 3.45Å; D113-Y117 PolarHBondContact O-OH 3.32Å; R115-Y117 HydrophobicContact CB-CD2 4.27Å; R115-Y117 HydrophobicContact CB-CE2 3.8Å; R115-Y117 WeakPolarHBondContact O-CD2 3.32Å; Y117-S134 CarbonylContact O-C 3.6Å; Y117-S134 VanDerWaalsContact O-CA 3.28Å; Y117-S134 WeakPolarHBondContact O-CA 3.12Å; Y117-T135 PolarHBondContact N-O 2.87Å; Y117-T135 PolarHBondContact O-N 3.09Å; Y117-T135 VanDerWaalsContact O-O 3.07Å; Y117-V137 HydrophobicContact CD2-CB 4.12Å; Y117-V137 HydrophobicContact CD2-CG2 3.64Å; Y117-V137 HydrophobicContact CE2-CB 3.85Å; Y117-V137 HydrophobicContact CE2-CG2 3.69Å
118Q94.5Very high90.6Very high40 Ų4067.1 Ų67.119%0.18733%0.326CS..EExtended strand (participates in β ladder)trans-128.4137.9170.963.4177.433.200110.5W62 D63 V65 I132 A133W62-Q118 CarbonylContact C-O 3.6Å; W62-Q118 VanDerWaalsContact CA-O 3.26Å; W62-Q118 WeakPolarHBondContact CA-O 3.42Å; D63-Q118 HydrophobicContact CB-CG 3.7Å; D63-Q118 PolarHBondContact N-O 3.4Å; D63-Q118 PolarHBondContact O-N 3.47Å; D63-Q118 PolarHBondContact OD2-NE2 3.02Å; V65-Q118 HydrophobicContact CG2-CB 3.97Å; V65-Q118 HydrophobicContact CG2-CG 4.19Å; Q118-I132 HydrophobicContact CB-CG2 4.01Å; Q118-A133 CarbonylContact C-O 3.57Å; Q118-A133 VanDerWaalsContact CA-O 3.24Å; Q118-A133 WeakPolarHBondContact CA-O 3.41Å
119C95.2Very high90Very high0 Ų061 Ų610%031%0.307CS..EExtended strand (participates in β ladder)trans-94.7121164177.70000107.4V27 I29 C46 W62 I132 A133V27-C119 HydrophobicContact CG1-CB 4.38Å; I29-C119 HydrophobicContact CD1-CB 4.14Å; C46-C119 HydrophobicContact CB-CB 3.56Å; C46-C119 WeakPolarHBondContact CB-SG 3.43Å; C46-C119 WeakPolarHBondContact SG-CB 3.49Å; C46-C119 CovalentContact SG-SG 2.04Å; C46-C119 PolarHBondContact SG-SG 2.92Å; W62-C119 HydrophobicContact CD2-CB 4.06Å; W62-C119 HydrophobicContact CE3-CB 4.08Å; W62-C119 HydrophobicContact CH2-CB 4.03Å; W62-C119 HydrophobicContact CZ2-CB 4.01Å; W62-C119 HydrophobicContact CZ3-CB 4.05Å; C119-I132 WeakPolarHBondContact O-CA 3.35Å; C119-A133 PolarHBondContact N-O 2.8Å; C119-A133 PolarHBondContact O-N 2.04Å
120S93.5Very high89.7Confident3 Ų364.7 Ų64.72%0.02133%0.329CS..EExtended strand (participates in β ladder)trans-114.4135.5171.9730000110.9L60 A61 P131L60-S120 CarbonylContact C-O 3.54Å; L60-S120 WeakPolarHBondContact CA-O 3.07Å; A61-S120 PolarHBondContact N-O 3.36Å; A61-S120 PolarHBondContact O-N 3.05Å; A61-S120 PolarHBondContact O-OG 3.33Å; S120-P131 CarbonylContact C-O 3.48Å; S120-P131 WeakPolarHBondContact CA-O 3.5Å
121V92.9Very high89.5Confident0 Ų063.7 Ų63.70%032%0.324CS..EExtended strand (participates in β ladder)trans-126.8121.5-179.7-171.80000108.1V27 F48 F58 L60 I123 P131V27-V121 HydrophobicContact CG1-CG2 4.07Å; V27-V121 HydrophobicContact CG2-CB 3.65Å; V27-V121 HydrophobicContact CG2-CG2 3.57Å; F48-V121 HydrophobicContact CB-CG2 4.03Å; F48-V121 HydrophobicContact CD1-CG2 4.42Å; F48-V121 HydrophobicContact CD2-CG1 4.24Å; F48-V121 HydrophobicContact CG-CG1 4.38Å; F48-V121 HydrophobicContact CG-CG2 4.21Å; F58-V121 HydrophobicContact CD2-CG1 4.04Å; F58-V121 HydrophobicContact CE2-CG1 4.28Å; L60-V121 HydrophobicContact CD1-CG2 3.78Å; L60-V121 HydrophobicContact CG-CG2 4.04Å; V121-I123 HydrophobicContact CG1-CD1 4.27Å; V121-I123 HydrophobicContact CG1-CG1 4.21Å; V121-P131 PolarHBondContact N-O 3.27Å; V121-P131 VanDerWaalsContact O-CB 3.3Å; V121-P131 WeakPolarHBondContact O-CB 3.14Å
122R90.4Very high89.5Confident168 Ų16864.2 Ų64.263%0.63433%0.327SS*.EExtended strand (participates in β ladder)trans-120.6108.8-175.9-57.4-173.5-170.1-165.63.4109.6F58 V59F58-R122 WeakPolarHBondContact CA-O 3.33Å; F58-R122 WeakPolarHBondContact CB-O 3.45Å; V59-R122 PolarHBondContact N-O 2.95Å; V59-R122 PolarHBondContact O-N 2.87Å
123I88.4Confident89.6Confident20 Ų2058.1 Ų58.110%0.10330%0.301CS..BIsolated β-bridgetrans-112.2128.5179.4-61.4168.4000107.7V25 P50 I54 F58 V121 N125 D126V25-I123 HydrophobicContact CG2-CD1 4.1Å; P50-I123 HydrophobicContact CB-CD1 3.61Å; I54-I123 HydrophobicContact CD1-CD1 3.9Å; I54-I123 HydrophobicContact CD1-CG1 4.46Å; I54-I123 HydrophobicContact CG1-CD1 4.12Å; F58-I123 HydrophobicContact CB-CG1 3.87Å; F58-I123 HydrophobicContact CD2-CG1 4.42Å; F58-I123 HydrophobicContact CG-CG1 4.44Å; V121-I123 HydrophobicContact CG1-CD1 4.27Å; V121-I123 HydrophobicContact CG1-CG1 4.21Å; I123-N125 PolarHBondContact O-N 2.87Å; I123-D126 HydrophobicContact CB-CB 3.96Å; I123-D126 HydrophobicContact CG2-CB 3.81Å; I123-D126 PolarHBondContact O-N 3.11Å; I123-D126 VanDerWaalsContact O-N 3.1Å
124P86.5Confident89.7Confident68 Ų6861.4 Ų61.444%0.44232%0.324SS..THydrogen-bonded Turntrans-62.3125.9-178.9-24.734.5000112.6N57 D126N57-P124 VanDerWaalsContact O-CD 3.24Å; N57-P124 WeakPolarHBondContact O-CD 3.45Å; N57-P124 WeakPolarHBondContact O-CG 3.37Å; P124-D126 VanDerWaalsContact C-N 3.31Å
125N83.1Confident89.8Confident152 Ų15259.4 Ų59.481%0.81331%0.31SS*.THydrogen-bonded Turntrans6626.8-174.8-32.4-89.6000114.2I123I123-N125 PolarHBondContact O-N 2.87Å
126D83.1Confident90Very high11 Ų1156.6 Ų56.66%0.05930%0.303CS..BIsolated β-bridgetrans-146.664.5175.4-175.615.6000109.6S24 V25 A51 I123 P124S24-D126 VanDerWaalsContact CA-OD1 3.28Å; S24-D126 WeakPolarHBondContact CA-OD1 3.3Å; V25-D126 WeakPolarHBondContact CG1-O 3.5Å; V25-D126 PolarHBondContact N-OD1 2.82Å; A51-D126 VanDerWaalsContact CB-CG 3.49Å; A51-D126 VanDerWaalsContact CB-OD1 3.31Å; A51-D126 WeakPolarHBondContact CB-OD1 3.33Å; A51-D126 WeakPolarHBondContact CB-OD2 3.31Å; A51-D126 PolarHBondContact N-OD2 2.76Å; I123-D126 HydrophobicContact CB-CB 3.96Å; I123-D126 HydrophobicContact CG2-CB 3.81Å; I123-D126 PolarHBondContact O-N 3.11Å; I123-D126 VanDerWaalsContact O-N 3.1Å; P124-D126 VanDerWaalsContact C-N 3.31Å
127D73.8Confident90Very high115 Ų11551.4 Ų51.462%0.61528%0.279SS*.  trans-123.7-6.8-177.161-31.7000114.3G129D127-G129 PolarHBondContact O-N 3.05Å
128E81.8Confident90.1Very high165 Ų16553.4 Ų53.477%0.77129%0.29SS*.SBendtrans-67.89.3177.5-57.7-171.6164.200115.1
129G82.8Confident90.2Very high27 Ų2751.5 Ų51.528%0.27828%0.281SS..SBendtrans-110.1-140.3-169.700000114.4S24 V25 D127 P131S24-G129 WeakPolarHBondContact OG-CA 3.39Å; V25-G129 CarbonylContact O-C 3.4Å; V25-G129 WeakPolarHBondContact O-CA 3.35Å; D127-G129 PolarHBondContact O-N 3.05Å; G129-P131 WeakPolarHBondContact O-CD 3.25Å
130T88.4Confident90.3Very high79 Ų7952.6 Ų52.649%0.48529%0.287SS..BIsolated β-bridgetrans-110.576.916758.50000109.3V25 V27 I132V25-T130 CarbonylContact O-C 3.57Å; V25-T130 PolarHBondContact O-N 2.79Å; V27-T130 VanDerWaalsContact CB-O 3.3Å; V27-T130 WeakPolarHBondContact CB-O 3.4Å; V27-T130 WeakPolarHBondContact CG2-O 3.47Å; V27-T130 PolarHBondContact N-O 3.32Å; T130-I132 PolarHBondContact O-N 2.66Å; T130-I132 VanDerWaalsContact O-N 3.11Å
131P90.3Very high90.4Very high36 Ų3654 Ų5423%0.23429%0.293CS..  trans-71.62.9-17829.8-36.8000114.3V25 S120 V121 G129V25-P131 HydrophobicContact CG1-CB 3.8Å; S120-P131 CarbonylContact C-O 3.48Å; S120-P131 WeakPolarHBondContact CA-O 3.5Å; V121-P131 PolarHBondContact N-O 3.27Å; V121-P131 VanDerWaalsContact O-CB 3.3Å; V121-P131 WeakPolarHBondContact O-CB 3.14Å; G129-P131 WeakPolarHBondContact O-CD 3.25Å
132I92.9Very high90.6Very high80 Ų8057.1 Ų57.141%0.4131%0.313SS..EExtended strand (participates in β ladder)trans-137.9134.8-177.9-52.5179.6000109.5Q118 C119 T130Q118-I132 HydrophobicContact CB-CG2 4.01Å; C119-I132 WeakPolarHBondContact O-CA 3.35Å; T130-I132 PolarHBondContact O-N 2.66Å; T130-I132 VanDerWaalsContact O-N 3.11Å
133A94.9Very high91Very high14 Ų1449.5 Ų49.512%0.11629%0.285CS..EExtended strand (participates in β ladder)trans-127.1151.6164.900000110.3V27 I29 Q118 C119V27-A133 HydrophobicContact CB-CB 4.4Å; V27-A133 HydrophobicContact CG1-CB 3.89Å; I29-A133 HydrophobicContact CB-CB 4.5Å; I29-A133 HydrophobicContact CD1-CB 4Å; I29-A133 HydrophobicContact CG1-CB 3.87Å; Q118-A133 CarbonylContact C-O 3.57Å; Q118-A133 VanDerWaalsContact CA-O 3.24Å; Q118-A133 WeakPolarHBondContact CA-O 3.41Å; C119-A133 PolarHBondContact N-O 2.8Å; C119-A133 PolarHBondContact O-N 2.04Å
134S95.1Very high91.4Very high70 Ų7049.7 Ų49.749%0.4929%0.289SS..EExtended strand (participates in β ladder)trans-131.4149.4-175.5-51.70000112.6Y117Y117-S134 CarbonylContact O-C 3.6Å; Y117-S134 VanDerWaalsContact O-CA 3.28Å; Y117-S134 WeakPolarHBondContact O-CA 3.12Å
135T96.4Very high91.9Very high3 Ų354.1 Ų54.12%0.01830%0.301CS..EExtended strand (participates in β ladder)trans-148.4151177.6-170.30000110.3I29 E31 K32 Y34 L44 W62 Y117I29-T135 HydrophobicContact CD1-CG2 3.96Å; I29-T135 HydrophobicContact CG2-CG2 4.13Å; E31-T135 WeakPolarHBondContact O-CB 3.33Å; E31-T135 PolarHBondContact O-OG1 2.68Å; K32-T135 PolarHBondContact O-OG1 2.99Å; Y34-T135 HydrophobicContact CD2-CG2 4.2Å; Y34-T135 WeakPolarHBondContact CD2-OG1 3.49Å; Y34-T135 HydrophobicContact CE2-CG2 4Å; Y34-T135 WeakPolarHBondContact CE2-OG1 3.31Å; L44-T135 HydrophobicContact CD2-CG2 4.46Å; W62-T135 HydrophobicContact CZ3-CG2 4.34Å; Y117-T135 PolarHBondContact N-O 2.87Å; Y117-T135 PolarHBondContact O-N 3.09Å; Y117-T135 VanDerWaalsContact O-O 3.07Å
136S96.3Very high92.6Very high23 Ų2347.1 Ų47.116%0.16126%0.264CS..EExtended strand (participates in β ladder)trans-98.4139177.6-52.50000110.5K32 E33 Y34 H116K32-S136 PolarHBondContact O-N 3.13Å; E33-S136 CarbonylContact C-O 3.59Å; E33-S136 VanDerWaalsContact CA-O 3.28Å; E33-S136 WeakPolarHBondContact CA-O 3.4Å; Y34-S136 PolarHBondContact N-O 2.95Å; H116-S136 PolarHBondContact CD2-OG 3.39Å; H116-S136 PolarHBondContact NE2-OG 2.83Å
137V96.3Very high93.2Very high5 Ų550.9 Ų50.93%0.0329%0.287CS..EExtended strand (participates in β ladder)trans-105.9129.3163.2-1800000107.5L44 L109 S114 R115 Y117 V139L44-V137 HydrophobicContact CD1-CG2 4.04Å; L44-V137 HydrophobicContact CD2-CG2 3.84Å; L109-V137 HydrophobicContact CD2-CG1 4.43Å; S114-V137 CarbonylContact C-O 3.59Å; S114-V137 VanDerWaalsContact CA-O 3.24Å; S114-V137 WeakPolarHBondContact CA-O 3.34Å; R115-V137 PolarHBondContact N-O 3.17Å; R115-V137 PolarHBondContact O-N 2.89Å; Y117-V137 HydrophobicContact CD2-CB 4.12Å; Y117-V137 HydrophobicContact CD2-CG2 3.64Å; Y117-V137 HydrophobicContact CE2-CB 3.85Å; Y117-V137 HydrophobicContact CE2-CG2 3.69Å; V137-V139 HydrophobicContact CG1-CG2 4.22Å
138L95.9Very high94.3Very high43 Ų4346.4 Ų46.423%0.22527%0.265CS..EExtended strand (participates in β ladder)trans-119.7108.2174.3178.562.9000108.5Y34 V36 L140Y34-L138 PolarHBondContact O-N 3.2Å; V36-L138 PolarHBondContact N-O 2.91Å; L138-L140 HydrophobicContact CD2-CD2 4.07Å; L138-L140 HydrophobicContact CG-CD2 3.89Å
139V97.1Very high95Very high0 Ų041.4 Ų41.40%025%0.245CC..EExtended strand (participates in β ladder)trans-80.8132.6177.9-1740000109.1V36 K38 L109 T110 M111 D113 S114 V137 S170V36-V139 CarbonylContact O-C 3.5Å; V36-V139 VanDerWaalsContact O-CA 3.31Å; V36-V139 WeakPolarHBondContact O-CA 3.28Å; K38-V139 HydrophobicContact CB-CG1 3.92Å; L109-V139 HydrophobicContact CB-CG1 4.23Å; L109-V139 HydrophobicContact CB-CG2 4.04Å; L109-V139 HydrophobicContact CD1-CG2 4.44Å; L109-V139 HydrophobicContact CD2-CG2 4.23Å; L109-V139 HydrophobicContact CG-CG2 4.49Å; T110-V139 WeakPolarHBondContact O-CG2 3.11Å; M111-V139 HydrophobicContact CE-CB 4.44Å; M111-V139 WeakPolarHBondContact CE-O 3.41Å; M111-V139 HydrophobicContact SD-CB 4.16Å; M111-V139 HydrophobicContact SD-CG1 3.87Å; D113-V139 HydrophobicContact CB-CG2 4.36Å; S114-V139 WeakPolarHBondContact OG-CB 3.45Å; S114-V139 PolarHBondContact OG-N 2.82Å; S114-V139 VanDerWaalsContact OG-N 3.11Å; V137-V139 HydrophobicContact CG1-CG2 4.22Å; V139-S170 VanDerWaalsContact O-CB 3.24Å; V139-S170 WeakPolarHBondContact O-CB 3.33Å; V139-S170 PolarHBondContact O-OG 2.97Å
140L96.7Very high95.7Very high22 Ų2243 Ų4312%0.11525%0.247CC..EExtended strand (participates in β ladder)trans-107.6142.2-170.7-55.2-172.7000111.8R35 V36 A37 K38 L138 S170 P171 V221R35-L140 HydrophobicContact CB-CD1 4.12Å; V36-L140 PolarHBondContact O-N 3.43Å; A37-L140 CarbonylContact C-O 3.58Å; A37-L140 WeakPolarHBondContact CA-O 2.95Å; K38-L140 PolarHBondContact N-O 2.84Å; L138-L140 HydrophobicContact CD2-CD2 4.07Å; L138-L140 HydrophobicContact CG-CD2 3.89Å; L140-S170 CarbonylContact C-O 3.55Å; L140-S170 WeakPolarHBondContact CA-O 3.22Å; L140-P171 HydrophobicContact CD2-CG 4.25Å; L140-V221 HydrophobicContact CB-CG2 3.84Å; L140-V221 HydrophobicContact CD1-CG2 4.33Å
141E96.2Very high96Very high32 Ų3244.4 Ų44.415%0.1525%0.248CC..BIsolated β-bridgetrans-150.4133.5178.9174.8152.1-126.400109.9K38 M111 S170 N219K38-E141 HydrophobicContact CD-CB 4.48Å; K38-E141 HydrophobicContact CD-CG 4.41Å; K38-E141 WeakPolarHBondContact CD-OE1 2.98Å; K38-E141 VanDerWaalsContact CD-OE2 3.25Å; K38-E141 WeakPolarHBondContact CD-OE2 3.28Å; K38-E141 WeakPolarHBondContact CE-OE1 3.48Å; K38-E141 WeakPolarHBondContact CE-OE2 3.34Å; K38-E141 IonicContact NZ-OE1 3.76Å; K38-E141 PolarHBondContact NZ-OE1 2.91Å; K38-E141 IonicContact NZ-OE2 3.32Å; K38-E141 PolarHBondContact NZ-OE2 3.34Å; M111-E141 HydrophobicContact SD-CB 4.35Å; E141-S170 PolarHBondContact N-O 2.8Å; E141-S170 PolarHBondContact O-N 2.85Å; E141-N219 PolarHBondContact O-ND2 2.83Å
142P96.8Very high96.1Very high66 Ų6645.5 Ų45.543%0.42927%0.266SS..PPolyproline II helixtrans-61.9156.3173.628.3-37000111.5S144 V221P142-S144 PolarHBondContact O-N 2.72Å; P142-V221 HydrophobicContact CB-CB 4.39Å; P142-V221 HydrophobicContact CB-CG1 4.36Å
143P97.4Very high96Very high8 Ų850 Ų505%0.05228%0.278CS..PPolyproline II helixtrans-67.4132.7-176.8-15.831.6000110.7E168 P173 S217 N219 G222 A224P143-E168 WeakPolarHBondContact CA-O 3.14Å; P143-P173 HydrophobicContact CB-CB 4.01Å; P143-P173 HydrophobicContact CB-CG 4.29Å; P143-P173 HydrophobicContact CG-CB 3.86Å; P143-S217 VanDerWaalsContact CB-OG 3.31Å; P143-S217 WeakPolarHBondContact CB-OG 3.32Å; P143-N219 HydrophobicContact CG-CB 4.29Å; P143-G222 VanDerWaalsContact CD-O 3.32Å; P143-G222 WeakPolarHBondContact CD-O 3.47Å; P143-A224 WeakPolarHBondContact O-CB 3.36Å
144S96.9Very high95.9Very high25 Ų2550.3 Ų50.318%0.17528%0.28CS..PPolyproline II helixtrans-66.7160.4172.871.60000110.6P142 P146 S166 E167 E168P142-S144 PolarHBondContact O-N 2.72Å; S144-P146 VanDerWaalsContact O-CD 3.28Å; S144-P146 WeakPolarHBondContact O-CD 3.34Å; S144-S166 VanDerWaalsContact O-CB 3.31Å; S144-S166 WeakPolarHBondContact O-CB 3.39Å; S144-S166 PolarHBondContact O-OG 3.46Å; S144-E167 PolarHBondContact OG-N 3.1Å; S144-E167 VanDerWaalsContact OG-N 3.13Å; S144-E168 PolarHBondContact N-O 2.97Å; S144-E168 PolarHBondContact OG-N 2.99Å
145K96.9Very high95.9Very high161 Ų16149.3 Ų49.370%0.727%0.268SS*.  trans-57.1115.2-177-175.3-179.2178.8-178.90110
146P97.6Very high95.8Very high5 Ų552.5 Ų52.53%0.03228%0.28CS..  trans-67149.1-172.624.4-32.5000112.1S144 C164 K165 C226S144-P146 VanDerWaalsContact O-CD 3.28Å; S144-P146 WeakPolarHBondContact O-CD 3.34Å; P146-C164 VanDerWaalsContact CB-SG 3.55Å; P146-K165 CarbonylContact C-O 3.59Å; P146-K165 WeakPolarHBondContact CA-O 3.42Å; P146-C226 HydrophobicContact CG-CB 4.15Å; P146-C226 VanDerWaalsContact O-CB 3.22Å; P146-C226 WeakPolarHBondContact O-CB 3.31Å; P146-C226 PolarHBondContact O-SG 2.87Å; P146-C226 VanDerWaalsContact O-SG 3.42Å
147V97.2Very high95.6Very high89 Ų8958.7 Ų58.754%0.53931%0.305SS..EExtended strand (participates in β ladder)trans-90.2114.9171.2-173.10000108.1T149 C164 K165V147-T149 HydrophobicContact CG1-CG2 3.77Å; V147-C164 WeakPolarHBondContact O-CA 3.49Å; V147-K165 PolarHBondContact N-O 2.92Å; V147-K165 PolarHBondContact O-N 2.91Å
148C97.2Very high95.4Very high22 Ų2259.8 Ų59.815%0.14931%0.314CS..EExtended strand (participates in β ladder)trans-89.2123.3171.5-810000109.4T163 W177 C226 F228C148-T163 CarbonylContact C-O 3.48Å; C148-T163 VanDerWaalsContact CA-O 3.28Å; C148-T163 WeakPolarHBondContact CA-O 3.44Å; C148-W177 HydrophobicContact CB-CH2 4.39Å; C148-C226 HydrophobicContact CB-CB 3.88Å; C148-C226 WeakPolarHBondContact CB-SG 3.49Å; C148-C226 PolarHBondContact N-SG 3.41Å; C148-C226 VanDerWaalsContact N-SG 3.39Å; C148-C226 WeakPolarHBondContact SG-CB 3.28Å; C148-C226 CovalentContact SG-SG 2.04Å; C148-C226 PolarHBondContact SG-SG 2.7Å; C148-F228 HydrophobicContact CB-CB 3.94Å; C148-F228 HydrophobicContact CB-CD2 4.05Å; C148-F228 HydrophobicContact CB-CG 4.39Å
149T96.4Very high95.4Very high59 Ų5962 Ų6236%0.36233%0.326SS..EExtended strand (participates in β ladder)trans-132.2152.3175.180.80000112.8V147 L162 T163V147-T149 HydrophobicContact CG1-CG2 3.77Å; T149-L162 CarbonylContact O-C 3.58Å; T149-L162 WeakPolarHBondContact O-CA 3.38Å; T149-T163 PolarHBondContact N-O 2.92Å; T149-T163 PolarHBondContact O-N 3.15Å; T149-T163 PolarHBondContact O-OG1 3.3Å; T149-T163 PolarHBondContact OG1-OG1 2.75Å
150L96.4Very high95.3Very high60 Ų6062.1 Ų62.131%0.31433%0.327SS..EExtended strand (participates in β ladder)trans-100.8129.9176.2170.266.2000110.5A154 I160 L162 F228L150-A154 HydrophobicContact CD2-CB 4.34Å; L150-I160 HydrophobicContact CD1-CB 3.91Å; L150-I160 HydrophobicContact CD1-CD1 3.95Å; L150-I160 HydrophobicContact CD1-CG1 4.33Å; L150-I160 HydrophobicContact CD1-CG2 4.4Å; L150-L162 HydrophobicContact CB-CD2 3.94Å; L150-L162 HydrophobicContact CD1-CD2 3.71Å; L150-L162 HydrophobicContact CG-CD2 4.42Å; L150-F228 HydrophobicContact CB-CE1 4.3Å; L150-F228 HydrophobicContact CB-CE2 4.27Å; L150-F228 HydrophobicContact CB-CZ 3.64Å; L150-F228 HydrophobicContact CD2-CZ 4.42Å
151Q95.5Very high95.3Very high109 Ų10962.4 Ų62.451%0.50933%0.33SS..EExtended strand (participates in β ladder)trans-109.9141168.3-58-177.7-2.400109.4T161 T163Q151-T161 PolarHBondContact N-O 2.66Å; Q151-T161 PolarHBondContact O-N 2.02Å; Q151-T163 HydrophobicContact CG-CG2 4.38Å
152G90.9Very high95.4Very high60 Ų6060.9 Ų60.962%0.61932%0.322SS*.SBendtrans87.4-159-169.100000112.5
153R91.4Very high95.4Very high175 Ų17559 Ų5966%0.6631%0.31SS*.  trans-131.1135.4177.3-60.9-172.8-174.8175.52.2110.5E155 A158 I160R153-E155 HydrophobicContact CB-CG 4.11Å; R153-E155 WeakPolarHBondContact CD-OE1 3.49Å; R153-E155 IonicContact CZ-OE1 3.77Å; R153-E155 IonicContact NE-OE1 3.8Å; R153-E155 IonicContact NH1-OE1 2.89Å; R153-E155 PolarHBondContact NH1-OE1 3.36Å; R153-E155 PolarHBondContact O-N 2.88Å; R153-A158 WeakPolarHBondContact O-CB 3.49Å; R153-I160 WeakPolarHBondContact O-CG2 3.48Å
154A93.6Very high95.4Very high19 Ų1958.9 Ų58.916%0.15731%0.309CS..  trans-76.958.7176.400000111.8L150 L230 A231 V232 M233L150-A154 HydrophobicContact CD2-CB 4.34Å; A154-L230 HydrophobicContact CB-CD1 3.82Å; A154-A231 WeakPolarHBondContact CB-O 3.35Å; A154-V232 HydrophobicContact CB-CG2 4.41Å; A154-V232 WeakPolarHBondContact O-CA 3.48Å; A154-M233 PolarHBondContact O-N 2.93Å
155E94.5Very high95.3Very high49 Ų4964.8 Ų64.823%0.22933%0.331CS..BIsolated β-bridgetrans-100.4147.3174.1-64.3-178.9-14100109.7R153 F157 A158 V205 M233 P235R153-E155 HydrophobicContact CB-CG 4.11Å; R153-E155 WeakPolarHBondContact CD-OE1 3.49Å; R153-E155 IonicContact CZ-OE1 3.77Å; R153-E155 IonicContact NE-OE1 3.8Å; R153-E155 IonicContact NH1-OE1 2.89Å; R153-E155 PolarHBondContact NH1-OE1 3.36Å; R153-E155 PolarHBondContact O-N 2.88Å; E155-F157 PolarHBondContact O-N 2.98Å; E155-A158 WeakPolarHBondContact O-CB 3.35Å; E155-A158 PolarHBondContact O-N 2.9Å; E155-A158 VanDerWaalsContact O-N 3.09Å; E155-V205 WeakPolarHBondContact O-CG2 3.24Å; E155-M233 CarbonylContact C-O 3.44Å; E155-M233 VanDerWaalsContact CA-O 3.29Å; E155-M233 WeakPolarHBondContact CA-O 3.34Å; E155-P235 HydrophobicContact CB-CB 4.47Å; E155-P235 WeakPolarHBondContact OE2-CA 3.25Å; E155-P235 VanDerWaalsContact OE2-CB 3.23Å; E155-P235 WeakPolarHBondContact OE2-CB 3.27Å
156Y94.1Very high95.4Very high71 Ų7157.5 Ų57.528%0.27830%0.301SS..THydrogen-bonded Turntrans-55.9135.8-179.4-66.1-25.6000112.4A158 V205 K207 V232 M233 P234Y156-A158 PolarHBondContact O-N 2.93Å; Y156-V205 WeakPolarHBondContact CA-O 3.32Å; Y156-K207 HydrophobicContact CE1-CB 3.75Å; Y156-V232 HydrophobicContact CD1-CB 4.43Å; Y156-V232 HydrophobicContact CD1-CG1 3.7Å; Y156-V232 HydrophobicContact CE1-CB 4.46Å; Y156-V232 HydrophobicContact CE1-CG1 4.2Å; Y156-V232 WeakPolarHBondContact CE1-O 3.49Å; Y156-M233 WeakPolarHBondContact CD1-O 3.34Å; Y156-M233 PolarHBondContact N-O 2.86Å; Y156-P234 VanDerWaalsContact CD2-CA 3.45Å; Y156-P234 HydrophobicContact CD2-CB 3.82Å; Y156-P234 HydrophobicContact CE2-CB 3.67Å; Y156-P234 HydrophobicContact CE2-CG 4.23Å
157F92Very high95.2Very high153 Ų15365.9 Ų65.967%0.67134%0.34SS*.THydrogen-bonded Turntrans65.67.9-176.4-43.2-73.3000115.4E155 V205E155-F157 PolarHBondContact O-N 2.98Å; F157-V205 PolarHBondContact N-O 2.81Å
158A93.3Very high95.1Very high28 Ų2866.1 Ų66.123%0.23134%0.335CS..  trans-71162.2169.700000112R153 E155 Y156 I160 N204 V205R153-A158 WeakPolarHBondContact O-CB 3.49Å; E155-A158 WeakPolarHBondContact O-CB 3.35Å; E155-A158 PolarHBondContact O-N 2.9Å; E155-A158 VanDerWaalsContact O-N 3.09Å; Y156-A158 PolarHBondContact O-N 2.93Å; A158-I160 HydrophobicContact CB-CG2 4.48Å; A158-N204 CarbonylContact O-C 3.51Å; A158-N204 VanDerWaalsContact O-CA 3.3Å; A158-N204 WeakPolarHBondContact O-CA 3.11Å; A158-N204 PolarHBondContact O-N 2.8Å; A158-N204 VanDerWaalsContact O-N 3.1Å; A158-V205 HydrophobicContact CB-CG2 4.39Å; A158-V205 WeakPolarHBondContact O-CG2 3.36Å; A158-V205 PolarHBondContact O-N 2.69Å
159D95.1Very high95Very high88 Ų8866.1 Ų66.147%0.47134%0.338SS..  trans-102.7135.8163.1-59-33.2000108L202 F203 N204D159-L202 WeakPolarHBondContact CA-O 3.46Å; D159-F203 HydrophobicContact CB-CD1 3.98Å; D159-F203 WeakPolarHBondContact OD1-CA 3.49Å; D159-F203 WeakPolarHBondContact OD1-CB 3.47Å; D159-N204 PolarHBondContact OD1-N 2.84Å; D159-N204 PolarHBondContact OD1-ND2 2.86Å
160I95.4Very high94.9Very high3 Ų364 Ų642%0.01533%0.326CS..EExtended strand (participates in β ladder)trans-137.1157.9-176.366176.5000111.4L150 R153 A158 S201 L202 V205 L230L150-I160 HydrophobicContact CD1-CB 3.91Å; L150-I160 HydrophobicContact CD1-CD1 3.95Å; L150-I160 HydrophobicContact CD1-CG1 4.33Å; L150-I160 HydrophobicContact CD1-CG2 4.4Å; R153-I160 WeakPolarHBondContact O-CG2 3.48Å; A158-I160 HydrophobicContact CB-CG2 4.48Å; I160-S201 WeakPolarHBondContact O-CA 3.43Å; I160-L202 HydrophobicContact CD1-CD1 4.36Å; I160-L202 HydrophobicContact CG1-CB 3.98Å; I160-L202 HydrophobicContact CG1-CD1 4.43Å; I160-L202 PolarHBondContact N-O 3.48Å; I160-L202 PolarHBondContact O-N 2.92Å; I160-V205 HydrophobicContact CD1-CG1 3.86Å; I160-V205 HydrophobicContact CD1-CG2 4.39Å; I160-V205 HydrophobicContact CG1-CG1 3.81Å; I160-V205 HydrophobicContact CG2-CG2 4.46Å; I160-L230 HydrophobicContact CD1-CD1 3.71Å; I160-L230 HydrophobicContact CD1-CD2 3.78Å; I160-L230 HydrophobicContact CD1-CG 4.41Å
161T96.8Very high94.8Very high29 Ų2962.8 Ų62.818%0.17832%0.322CS..EExtended strand (participates in β ladder)trans-128.5122.8177-60.70000110.5Q151 T163 V199 L200 S201Q151-T161 PolarHBondContact N-O 2.66Å; Q151-T161 PolarHBondContact O-N 2.02Å; T161-T163 HydrophobicContact CG2-CG2 4.1Å; T161-V199 HydrophobicContact CG2-CG1 3.29Å; T161-L200 CarbonylContact C-O 3.35Å; T161-L200 WeakPolarHBondContact CA-O 3.41Å; T161-S201 PolarHBondContact OG1-OG 3.13Å
162L96.8Very high94.8Very high0 Ų061.7 Ų61.70%033%0.331CS..EExtended strand (participates in β ladder)trans-89.2136.4165.9-60.4-177.5000108.5T149 L150 W177 L200 L202 F213 F228T149-L162 CarbonylContact O-C 3.58Å; T149-L162 WeakPolarHBondContact O-CA 3.38Å; L150-L162 HydrophobicContact CB-CD2 3.94Å; L150-L162 HydrophobicContact CD1-CD2 3.71Å; L150-L162 HydrophobicContact CG-CD2 4.42Å; L162-W177 HydrophobicContact CB-CH2 3.7Å; L162-W177 HydrophobicContact CB-CZ2 3.8Å; L162-W177 HydrophobicContact CB-CZ3 4.39Å; L162-W177 HydrophobicContact CD1-CH2 4.26Å; L162-W177 HydrophobicContact CD1-CZ3 4.18Å; L162-L200 HydrophobicContact CB-CB 4.42Å; L162-L200 HydrophobicContact CD1-CD2 4.37Å; L162-L200 PolarHBondContact N-O 2.84Å; L162-L200 PolarHBondContact O-N 3.31Å; L162-L202 HydrophobicContact CD1-CD1 4.47Å; L162-F213 HydrophobicContact CD1-CB 3.64Å; L162-F213 HydrophobicContact CD1-CD1 3.86Å; L162-F213 HydrophobicContact CD1-CD2 4.18Å; L162-F213 HydrophobicContact CD1-CG 3.61Å; L162-F228 HydrophobicContact CD1-CD1 4.05Å; L162-F228 HydrophobicContact CD2-CD1 3.73Å; L162-F228 HydrophobicContact CD2-CE1 3.58Å; L162-F228 HydrophobicContact CD2-CG 4.41Å; L162-F228 HydrophobicContact CD2-CZ 4.14Å
163T97.2Very high95Very high27 Ų2760 Ų6017%0.16631%0.309CS..EExtended strand (participates in β ladder)trans-120.1141.5175.960.40000109.7C148 T149 Q151 T161 V199C148-T163 CarbonylContact C-O 3.48Å; C148-T163 VanDerWaalsContact CA-O 3.28Å; C148-T163 WeakPolarHBondContact CA-O 3.44Å; T149-T163 PolarHBondContact N-O 2.92Å; T149-T163 PolarHBondContact O-N 3.15Å; T149-T163 PolarHBondContact O-OG1 3.3Å; T149-T163 PolarHBondContact OG1-OG1 2.75Å; Q151-T163 HydrophobicContact CG-CG2 4.38Å; T161-T163 HydrophobicContact CG2-CG2 4.1Å; T163-V199 HydrophobicContact CG2-CG1 4.44Å; T163-V199 HydrophobicContact CG2-CG2 4.44Å
164C97.3Very high95.3Very high4 Ų457 Ų573%0.02731%0.31CS..EExtended strand (participates in β ladder)trans-132.2123.4179.41710000108.8P146 V147 W177 G198 C215P146-C164 VanDerWaalsContact CB-SG 3.55Å; V147-C164 WeakPolarHBondContact O-CA 3.49Å; C164-W177 HydrophobicContact CB-CH2 4.1Å; C164-W177 HydrophobicContact CB-CZ2 3.4Å; C164-G198 WeakPolarHBondContact CB-O 3.28Å; C164-G198 PolarHBondContact N-O 2.88Å; C164-C215 HydrophobicContact CB-CB 3.54Å; C164-C215 WeakPolarHBondContact CB-SG 3.49Å; C164-C215 WeakPolarHBondContact SG-CB 3.44Å; C164-C215 CovalentContact SG-SG 2.02Å; C164-C215 PolarHBondContact SG-SG 2.87Å
165K96.6Very high95.5Very high150 Ų15057.9 Ų57.965%0.65231%0.309SS*.EExtended strand (participates in β ladder)trans-144.9126.9179.9-176170.9179.6-179.60111.4P146 V147P146-K165 CarbonylContact C-O 3.59Å; P146-K165 WeakPolarHBondContact CA-O 3.42Å; V147-K165 PolarHBondContact N-O 2.92Å; V147-K165 PolarHBondContact O-N 2.91Å
166S97.3Very high95.5Very high8 Ų857.9 Ų57.96%0.05632%0.315CS..  trans-79144.4164.2-670000109.9S144 E168 Y175 S217S144-S166 VanDerWaalsContact O-CB 3.31Å; S144-S166 WeakPolarHBondContact O-CB 3.39Å; S144-S166 PolarHBondContact O-OG 3.46Å; S166-E168 WeakPolarHBondContact CB-O 3.49Å; S166-Y175 PolarHBondContact N-OH 2.87Å; S166-S217 WeakPolarHBondContact OG-CB 3.38Å; S166-S217 PolarHBondContact OG-OG 3.19Å
167E94.9Very high95.7Very high181 Ų18155 Ų5585%0.84630%0.304SS*.SBendtrans-81.6-36177.1-175.4167.9-160.900111.7S144S144-E167 PolarHBondContact OG-N 3.1Å; S144-E167 VanDerWaalsContact OG-N 3.13Å
168E94.5Very high95.9Very high94 Ų9450.5 Ų50.544%0.43929%0.289SS..  trans-120.6157.6176.1-53.9173.4115.300110K38 P143 S144 S166K38-E168 IonicContact NZ-OE1 2.71Å; K38-E168 PolarHBondContact NZ-OE1 2.8Å; P143-E168 WeakPolarHBondContact CA-O 3.14Å; S144-E168 PolarHBondContact N-O 2.97Å; S144-E168 PolarHBondContact OG-N 2.99Å; S166-E168 WeakPolarHBondContact CB-O 3.49Å
169G94.6Very high96Very high22 Ų2249.4 Ų49.423%0.22728%0.28CS..  trans152.2114.8175.400000111.6P171G169-P171 CarbonylContact C-O 3.48Å; G169-P171 CarbonylContact O-C 3.59Å
170S95.5Very high96.1Very high14 Ų1448.6 Ų48.610%0.09827%0.271CS..BIsolated β-bridgetrans-129.7119.9178.6-176.60000110.5M111 V139 L140 E141 N219 V221M111-S170 VanDerWaalsContact CE-CB 3.5Å; V139-S170 VanDerWaalsContact O-CB 3.24Å; V139-S170 WeakPolarHBondContact O-CB 3.33Å; V139-S170 PolarHBondContact O-OG 2.97Å; L140-S170 CarbonylContact C-O 3.55Å; L140-S170 WeakPolarHBondContact CA-O 3.22Å; E141-S170 PolarHBondContact N-O 2.8Å; E141-S170 PolarHBondContact O-N 2.85Å; S170-N219 PolarHBondContact O-ND2 2.97Å; S170-V221 WeakPolarHBondContact O-CG2 3.42Å
171P94.4Very high96Very high35 Ų3548.8 Ų48.823%0.22727%0.272CS..SBendcis-67.3167.5-0.4-14.132.2000111.4L140 G169 N219 N220L140-P171 HydrophobicContact CD2-CG 4.25Å; G169-P171 CarbonylContact C-O 3.48Å; G169-P171 CarbonylContact O-C 3.59Å; P171-N219 WeakPolarHBondContact O-CB 3.39Å; P171-N219 PolarHBondContact O-ND2 3.28Å; P171-N220 WeakPolarHBondContact CD-OD1 3.42Å; P171-N220 VanDerWaalsContact CG-OD1 3.29Å; P171-N220 WeakPolarHBondContact CG-OD1 3.28Å
172A94.1Very high95.8Very high86 Ų8652.3 Ų52.371%0.71129%0.289SS*.PPolyproline II helixtrans-51129.4-18000000111.3
173P96.5Very high95.6Very high23 Ų2358.5 Ų58.515%0.14932%0.318CS..PPolyproline II helixtrans-72.6143.5-176.227.7-34.2000112.6P143 Y175 S217 K218P143-P173 HydrophobicContact CB-CB 4.01Å; P143-P173 HydrophobicContact CB-CG 4.29Å; P143-P173 HydrophobicContact CG-CB 3.86Å; P173-Y175 HydrophobicContact CG-CE1 4.28Å; P173-Y175 HydrophobicContact CG-CE2 4.2Å; P173-Y175 WeakPolarHBondContact O-CE2 3.32Å; P173-S217 VanDerWaalsContact CB-OG 3.25Å; P173-S217 WeakPolarHBondContact CB-OG 3.45Å; P173-S217 WeakPolarHBondContact CG-OG 3.48Å; P173-K218 CarbonylContact C-O 3.59Å; P173-K218 WeakPolarHBondContact CA-O 3.42Å
174V96.8Very high95.4Very high112 Ų11262 Ų6268%0.67934%0.336SS*.EExtended strand (participates in β ladder)trans-86134.3164.5-178.80000108.1K218V174-K218 PolarHBondContact N-O 2.84Å; V174-K218 PolarHBondContact O-N 2.83Å
175Y97.1Very high95.2Very high38 Ų3867.2 Ų67.215%0.14936%0.362CS..EExtended strand (participates in β ladder)trans-105.1137-179.5-58.3-84.2000111.4S166 P173 G198 L216 S217S166-Y175 PolarHBondContact N-OH 2.87Å; P173-Y175 HydrophobicContact CG-CE1 4.28Å; P173-Y175 HydrophobicContact CG-CE2 4.2Å; P173-Y175 WeakPolarHBondContact O-CE2 3.32Å; Y175-G198 VanDerWaalsContact CB-CA 3.41Å; Y175-L216 CarbonylContact C-O 3.59Å; Y175-L216 WeakPolarHBondContact CA-O 3.35Å; Y175-S217 WeakPolarHBondContact CE1-OG 3.4Å
176S96.1Very high95.1Very high50 Ų5065 Ų6535%0.3536%0.363SS..EExtended strand (participates in β ladder)trans-131.7141.4167.761.70000111.5C215 L216S176-C215 CarbonylContact O-C 3.48Å; S176-C215 WeakPolarHBondContact O-CA 3.38Å; S176-L216 PolarHBondContact N-O 2.86Å; S176-L216 PolarHBondContact O-N 3.32Å
177W97.1Very high94.9Very high9 Ų968.8 Ų68.83%0.03438%0.376CS..EExtended strand (participates in β ladder)trans-104.3151.3176.2-72.490.5000111.5C148 L162 C164 F189 G198 L200 F213 I214 C215C148-W177 HydrophobicContact CB-CH2 4.39Å; L162-W177 HydrophobicContact CB-CH2 3.7Å; L162-W177 HydrophobicContact CB-CZ2 3.8Å; L162-W177 HydrophobicContact CB-CZ3 4.39Å; L162-W177 HydrophobicContact CD1-CH2 4.26Å; L162-W177 HydrophobicContact CD1-CZ3 4.18Å; C164-W177 HydrophobicContact CB-CH2 4.1Å; C164-W177 HydrophobicContact CB-CZ2 3.4Å; W177-F189 HydrophobicContact CB-CE2 4.29Å; W177-F189 HydrophobicContact CB-CZ 3.74Å; W177-F189 WeakPolarHBondContact O-CE2 3.28Å; W177-G198 PolarHBondContact NE1-O 2.88Å; W177-L200 HydrophobicContact CB-CD1 4.24Å; W177-L200 HydrophobicContact CB-CD2 4.06Å; W177-L200 HydrophobicContact CD2-CB 4.17Å; W177-L200 HydrophobicContact CD2-CD2 3.98Å; W177-L200 HydrophobicContact CE3-CD2 4.25Å; W177-L200 HydrophobicContact CG-CB 4Å; W177-L200 HydrophobicContact CG-CD1 4.4Å; W177-L200 HydrophobicContact CG-CD2 3.96Å; W177-L200 HydrophobicContact CG-CG 4.35Å; W177-F213 HydrophobicContact CE3-CB 4.02Å; W177-F213 HydrophobicContact CZ3-CB 3.82Å; W177-I214 CarbonylContact C-O 3.56Å; W177-I214 WeakPolarHBondContact CA-O 3.38Å; W177-C215 HydrophobicContact CD2-CB 3.78Å; W177-C215 HydrophobicContact CE3-CB 3.73Å; W177-C215 HydrophobicContact CH2-CB 4Å; W177-C215 HydrophobicContact CZ2-CB 4.06Å; W177-C215 HydrophobicContact CZ3-CB 3.82Å
178T96Very high94.7Very high59 Ų5969 Ų6936%0.36238%0.377SS..EExtended strand (participates in β ladder)trans-135.8147.5170.251.30000109.2F213 I214T178-F213 CarbonylContact O-C 3.51Å; T178-F213 WeakPolarHBondContact O-CA 3.24Å; T178-I214 PolarHBondContact N-O 2.71Å; T178-I214 PolarHBondContact O-N 3.15Å; T178-I214 PolarHBondContact OG1-O 3.46Å; T178-I214 VanDerWaalsContact OG1-O 3.11Å
179S95.9Very high94.5Very high5 Ų567.2 Ų67.24%0.03537%0.368CS..EExtended strand (participates in β ladder)trans-118.4143.8179.8-173.90000110.7R187 F212 F213S179-R187 PolarHBondContact O-N 2.84Å; S179-F212 CarbonylContact C-O 3.57Å; S179-F212 WeakPolarHBondContact CA-O 3.12Å; S179-F213 WeakPolarHBondContact OG-CE1 3.46Å; S179-F213 WeakPolarHBondContact OG-CZ 3.22Å
180Y96.3Very high94.1Very high72 Ų7268.6 Ų68.628%0.28237%0.373SS..EExtended strand (participates in β ladder)trans-134149.5175.6-61.3-99.4000109.6L185 P186 G211 F212 I214Y180-L185 CarbonylContact C-O 3.49Å; Y180-L185 VanDerWaalsContact CA-O 3.24Å; Y180-L185 WeakPolarHBondContact CA-O 3.39Å; Y180-P186 HydrophobicContact CD1-CB 4.04Å; Y180-P186 HydrophobicContact CE1-CB 3.86Å; Y180-G211 WeakPolarHBondContact O-CA 3.41Å; Y180-F212 PolarHBondContact N-O 3.47Å; Y180-F212 PolarHBondContact O-N 3.04Å; Y180-I214 HydrophobicContact CD2-CD1 4.12Å; Y180-I214 HydrophobicContact CD2-CG1 4.34Å; Y180-I214 HydrophobicContact CE2-CD1 3.83Å; Y180-I214 HydrophobicContact CE2-CG1 4.27Å
181S93.5Very high93.5Very high7 Ų774.6 Ų74.65%0.04941%0.412CS..  trans-71.8175.4173.9790000112.4E183 N184 L185 R187 F212S181-E183 WeakPolarHBondContact CB-OE2 3.23Å; S181-E183 PolarHBondContact O-N 2.82Å; S181-E183 PolarHBondContact OG-N 2.92Å; S181-E183 PolarHBondContact OG-OE2 2.96Å; S181-N184 WeakPolarHBondContact O-CA 3.46Å; S181-N184 PolarHBondContact O-N 2.96Å; S181-L185 PolarHBondContact N-O 3Å; S181-L185 WeakPolarHBondContact OG-CB 3.43Å; S181-L185 PolarHBondContact OG-N 3.32Å; S181-L185 VanDerWaalsContact OG-N 3.17Å; S181-R187 VanDerWaalsContact CB-NH2 3.35Å; S181-F212 WeakPolarHBondContact O-CD2 3.4Å
182I92.4Very high93.3Very high103 Ų10380.4 Ų80.453%0.52843%0.434SS..THydrogen-bonded Turntrans-61.2-30.9175-56.5174.8000110.3N184I182-N184 PolarHBondContact O-N 3.02Å
183E93.5Very high93.1Very high130 Ų13077.6 Ų77.661%0.60741%0.408SS*.THydrogen-bonded Turntrans-80.18.4174.5-47.774.1-160.600113.3S181 L185S181-E183 WeakPolarHBondContact CB-OE2 3.23Å; S181-E183 PolarHBondContact O-N 2.82Å; S181-E183 PolarHBondContact OG-N 2.92Å; S181-E183 PolarHBondContact OG-OE2 2.96Å; E183-L185 VanDerWaalsContact C-N 3.25Å; E183-L185 HydrophobicContact CB-CD1 4.34Å; E183-L185 HydrophobicContact CB-CG 4.24Å; E183-L185 PolarHBondContact O-N 2.91Å
184N92.1Very high93Very high101 Ų10180.2 Ų80.254%0.5442%0.423SS..  trans60.223-173.7-62.2-77000115.2S181 I182 F212S181-N184 WeakPolarHBondContact O-CA 3.46Å; S181-N184 PolarHBondContact O-N 2.96Å; I182-N184 PolarHBondContact O-N 3.02Å; N184-F212 WeakPolarHBondContact OD1-CD2 3.47Å; N184-F212 WeakPolarHBondContact OD1-CE2 3.45Å
185L93.9Very high92.8Very high112 Ų11278.9 Ų78.959%0.58641%0.41SS*.  trans-81.2130.5175.1-61.5172.5000110.2Y180 S181 E183 R187Y180-L185 CarbonylContact C-O 3.49Å; Y180-L185 VanDerWaalsContact CA-O 3.24Å; Y180-L185 WeakPolarHBondContact CA-O 3.39Å; S181-L185 PolarHBondContact N-O 3Å; S181-L185 WeakPolarHBondContact OG-CB 3.43Å; S181-L185 PolarHBondContact OG-N 3.32Å; S181-L185 VanDerWaalsContact OG-N 3.17Å; E183-L185 VanDerWaalsContact C-N 3.25Å; E183-L185 HydrophobicContact CB-CD1 4.34Å; E183-L185 HydrophobicContact CB-CG 4.24Å; E183-L185 PolarHBondContact O-N 2.91Å; L185-R187 PolarHBondContact O-N 3.19Å
186P94.3Very high92.7Very high104 Ų10484.2 Ų84.268%0.67544%0.436SS*.EExtended strand (participates in β ladder)trans-63.4135.3-179.226.1-34.1000111.3Y180Y180-P186 HydrophobicContact CD1-CB 4.04Å; Y180-P186 HydrophobicContact CE1-CB 3.86Å
187R93Very high92.5Very high88 Ų8888.8 Ų88.833%0.33246%0.457SS..EExtended strand (participates in β ladder)trans-125.5133.9-172.7-163.8-160.5-61.5-89.88.9110.4S179 S181 L185 E208 S210S179-R187 PolarHBondContact O-N 2.84Å; S181-R187 VanDerWaalsContact CB-NH2 3.35Å; L185-R187 PolarHBondContact O-N 3.19Å; R187-E208 PolarHBondContact NH1-O 2.87Å; R187-E208 VanDerWaalsContact NH1-O 3.12Å; R187-E208 PolarHBondContact NH2-O 2.78Å; R187-S210 PolarHBondContact NH2-O 2.8Å
188Q91.3Very high92.3Very high184 Ų18488.5 Ų88.586%0.8646%0.456SS*.PPolyproline II helixtrans-73.1147.3167.1-65.2-175.62.100110.4
189F90.7Very high92.3Very high57 Ų5788.5 Ų88.525%0.2546%0.456CS..PPolyproline II helixtrans-68.7147.6175.7-64.7-64.1000111.7W177 T193 L200 L202 F213W177-F189 HydrophobicContact CB-CE2 4.29Å; W177-F189 HydrophobicContact CB-CZ 3.74Å; W177-F189 WeakPolarHBondContact O-CE2 3.28Å; F189-T193 HydrophobicContact CB-CG2 3.97Å; F189-T193 HydrophobicContact CD1-CG2 4.22Å; F189-T193 HydrophobicContact CG-CG2 4.11Å; F189-L200 HydrophobicContact CD1-CD1 4.29Å; F189-L200 HydrophobicContact CD1-CD2 4.49Å; F189-L200 HydrophobicContact CE1-CD1 3.97Å; F189-L200 HydrophobicContact CE1-CD2 3.71Å; F189-L200 HydrophobicContact CE1-CG 4.46Å; F189-L200 HydrophobicContact CE2-CD1 4.29Å; F189-L200 HydrophobicContact CZ-CD1 3.98Å; F189-L200 HydrophobicContact CZ-CD2 4.08Å; F189-L202 HydrophobicContact CD1-CD2 4.27Å; F189-F213 HydrophobicContact CD1-CE1 4.42Å; F189-F213 HydrophobicContact CE1-CD1 4.05Å; F189-F213 AromaticContact CE1-CE1 3.91Å; F189-F213 HydrophobicContact CE1-CE1 3.91Å
190P85.7Confident92.4Very high51 Ų5188.2 Ų88.233%0.33145%0.454SS..PPolyproline II helixtrans-54145.6170-25.933.9000112K192 T193P190-K192 PolarHBondContact O-N 3.05Å; P190-T193 WeakPolarHBondContact CD-OG1 3.38Å; P190-T193 VanDerWaalsContact O-CB 3.23Å; P190-T193 WeakPolarHBondContact O-CB 3.47Å; P190-T193 PolarHBondContact O-N 3.1Å; P190-T193 PolarHBondContact O-OG1 2.7Å
191P83.8Confident92.4Very high141 Ų14185.7 Ų85.792%0.91645%0.447SS*.THydrogen-bonded Turntrans-68.3-4.2-170.227.1-36.4000115.7
192K88.4Confident92.5Very high156 Ų15685.5 Ų85.568%0.67845%0.445SS*.THydrogen-bonded Turntrans-95.9-3.9171-68.1-172.7175.9-176.50113.8P190 F203P190-K192 PolarHBondContact O-N 3.05Å; K192-F203 HydrophobicContact CB-CD2 4.3Å; K192-F203 WeakPolarHBondContact O-CD2 3.31Å; K192-F203 WeakPolarHBondContact O-CE2 3.36Å
193T91.4Very high92.5Very high28 Ų2884.4 Ų84.417%0.17244%0.437CS..  trans-68.5131.7-175.5-52.20000110.4F189 P190 L200 S201 L202F189-T193 HydrophobicContact CB-CG2 3.97Å; F189-T193 HydrophobicContact CD1-CG2 4.22Å; F189-T193 HydrophobicContact CG-CG2 4.11Å; P190-T193 WeakPolarHBondContact CD-OG1 3.38Å; P190-T193 VanDerWaalsContact O-CB 3.23Å; P190-T193 WeakPolarHBondContact O-CB 3.47Å; P190-T193 PolarHBondContact O-N 3.1Å; P190-T193 PolarHBondContact O-OG1 2.7Å; T193-L200 HydrophobicContact CG2-CD1 3.52Å; T193-L200 HydrophobicContact CG2-CG 4.23Å; T193-S201 WeakPolarHBondContact CA-O 3.48Å; T193-S201 WeakPolarHBondContact CG2-O 3.35Å; T193-L202 HydrophobicContact CG2-CD2 3.75Å
194T93.1Very high92.5Very high77 Ų7782.5 Ų82.547%0.47243%0.431SS..EExtended strand (participates in β ladder)trans-105.2145.4170.660.60000110.4L200 S201T194-L200 WeakPolarHBondContact O-CA 3.42Å; T194-S201 PolarHBondContact N-O 3.08Å; T194-S201 PolarHBondContact O-N 2.76Å
195Q94.2Very high92.6Very high84 Ų8477.7 Ų77.739%0.39341%0.405SS..EExtended strand (participates in β ladder)trans-141.3114.2178.6-167.5-161.2-74.300109.8V199 L200Q195-V199 VanDerWaalsContact CA-O 3.28Å; Q195-V199 WeakPolarHBondContact CA-O 3.34Å; Q195-L200 HydrophobicContact CB-CD1 3.98Å; Q195-L200 HydrophobicContact CG-CD1 3.99Å
196E93.4Very high92.6Very high150 Ų15074.4 Ų74.470%0.70139%0.39SS*.EExtended strand (participates in β ladder)trans-152132.9-173-173.1167.8-150.400109.1G198 V199E196-G198 PolarHBondContact O-N 3.17Å; E196-V199 PolarHBondContact N-O 2.83Å; E196-V199 WeakPolarHBondContact O-CA 3.42Å; E196-V199 VanDerWaalsContact O-CB 3.27Å; E196-V199 WeakPolarHBondContact O-CB 3.33Å; E196-V199 PolarHBondContact O-N 2.83Å
197D91.8Very high92.5Very high147 Ų14775.4 Ų75.479%0.78638%0.383SS*.THydrogen-bonded Turntrans43.638.2177.3-68.1-6000116.7V199D197-V199 VanDerWaalsContact C-N 3.28Å; D197-V199 PolarHBondContact O-N 2.75Å
198G93.9Very high92.4Very high2 Ų276.7 Ų76.72%0.02139%0.393CS..THydrogen-bonded Turntrans83.8-2.618000000114.8C164 Y175 W177 E196C164-G198 WeakPolarHBondContact CB-O 3.28Å; C164-G198 PolarHBondContact N-O 2.88Å; Y175-G198 VanDerWaalsContact CB-CA 3.41Å; W177-G198 PolarHBondContact NE1-O 2.88Å; E196-G198 PolarHBondContact O-N 3.17Å
199V96.8Very high92.4Very high59 Ų5969 Ų6936%0.35836%0.358SS..EExtended strand (participates in β ladder)trans-85.9134.8169.8-171.30000109.4T161 T163 Q195 E196 D197T161-V199 HydrophobicContact CG2-CG1 3.29Å; T163-V199 HydrophobicContact CG2-CG1 4.44Å; T163-V199 HydrophobicContact CG2-CG2 4.44Å; Q195-V199 VanDerWaalsContact CA-O 3.28Å; Q195-V199 WeakPolarHBondContact CA-O 3.34Å; E196-V199 PolarHBondContact N-O 2.83Å; E196-V199 WeakPolarHBondContact O-CA 3.42Å; E196-V199 VanDerWaalsContact O-CB 3.27Å; E196-V199 WeakPolarHBondContact O-CB 3.33Å; E196-V199 PolarHBondContact O-N 2.83Å; D197-V199 VanDerWaalsContact C-N 3.28Å; D197-V199 PolarHBondContact O-N 2.75Å
200L96.8Very high92.6Very high0 Ų066.7 Ų66.70%035%0.35CS..EExtended strand (participates in β ladder)trans-131.4107.9176.9178.178.8000109.1T161 L162 W177 F189 T193 T194 Q195 L202 F213T161-L200 CarbonylContact C-O 3.35Å; T161-L200 WeakPolarHBondContact CA-O 3.41Å; L162-L200 HydrophobicContact CB-CB 4.42Å; L162-L200 HydrophobicContact CD1-CD2 4.37Å; L162-L200 PolarHBondContact N-O 2.84Å; L162-L200 PolarHBondContact O-N 3.31Å; W177-L200 HydrophobicContact CB-CD1 4.24Å; W177-L200 HydrophobicContact CB-CD2 4.06Å; W177-L200 HydrophobicContact CD2-CB 4.17Å; W177-L200 HydrophobicContact CD2-CD2 3.98Å; W177-L200 HydrophobicContact CE3-CD2 4.25Å; W177-L200 HydrophobicContact CG-CB 4Å; W177-L200 HydrophobicContact CG-CD1 4.4Å; W177-L200 HydrophobicContact CG-CD2 3.96Å; W177-L200 HydrophobicContact CG-CG 4.35Å; F189-L200 HydrophobicContact CD1-CD1 4.29Å; F189-L200 HydrophobicContact CD1-CD2 4.49Å; F189-L200 HydrophobicContact CE1-CD1 3.97Å; F189-L200 HydrophobicContact CE1-CD2 3.71Å; F189-L200 HydrophobicContact CE1-CG 4.46Å; F189-L200 HydrophobicContact CE2-CD1 4.29Å; F189-L200 HydrophobicContact CZ-CD1 3.98Å; F189-L200 HydrophobicContact CZ-CD2 4.08Å; T193-L200 HydrophobicContact CG2-CD1 3.52Å; T193-L200 HydrophobicContact CG2-CG 4.23Å; T194-L200 WeakPolarHBondContact O-CA 3.42Å; Q195-L200 HydrophobicContact CB-CD1 3.98Å; Q195-L200 HydrophobicContact CG-CD1 3.99Å; L200-L202 HydrophobicContact CD2-CD1 4.43Å; L200-L202 HydrophobicContact CD2-CG 4.46Å; L200-L202 HydrophobicContact CG-CG 4.45Å; L200-F213 HydrophobicContact CD2-CD1 3.8Å; L200-F213 HydrophobicContact CD2-CE1 4.23Å
201S96.1Very high93.1Very high18 Ų1864.4 Ų64.413%0.12634%0.335CS..EExtended strand (participates in β ladder)trans-100.5119.4-179.5-65.50000111.5I160 T161 T193 T194 F203I160-S201 WeakPolarHBondContact O-CA 3.43Å; T161-S201 PolarHBondContact OG1-OG 3.13Å; T193-S201 WeakPolarHBondContact CA-O 3.48Å; T193-S201 WeakPolarHBondContact CG2-O 3.35Å; T194-S201 PolarHBondContact N-O 3.08Å; T194-S201 PolarHBondContact O-N 2.76Å; S201-F203 WeakPolarHBondContact O-CE2 3.41Å
202L95.4Very high93.7Very high3 Ų359.8 Ų59.82%0.01630%0.301CS..EExtended strand (participates in β ladder)trans-108.4122.4-177.5-64164.2000109.1D159 I160 L162 F189 T193 L200 V205 F213 L230D159-L202 WeakPolarHBondContact CA-O 3.46Å; I160-L202 HydrophobicContact CD1-CD1 4.36Å; I160-L202 HydrophobicContact CG1-CB 3.98Å; I160-L202 HydrophobicContact CG1-CD1 4.43Å; I160-L202 PolarHBondContact N-O 3.48Å; I160-L202 PolarHBondContact O-N 2.92Å; L162-L202 HydrophobicContact CD1-CD1 4.47Å; F189-L202 HydrophobicContact CD1-CD2 4.27Å; T193-L202 HydrophobicContact CG2-CD2 3.75Å; L200-L202 HydrophobicContact CD2-CD1 4.43Å; L200-L202 HydrophobicContact CD2-CG 4.46Å; L200-L202 HydrophobicContact CG-CG 4.45Å; L202-V205 HydrophobicContact CB-CG1 3.83Å; L202-F213 HydrophobicContact CD1-CD1 4.36Å; L202-F213 HydrophobicContact CD1-CE1 3.64Å; L202-F213 HydrophobicContact CD1-CZ 3.88Å; L202-F213 HydrophobicContact CD2-CE1 4.27Å; L202-L230 HydrophobicContact CD1-CD2 4.28Å
203F94.1Very high94.1Very high81 Ų8152.5 Ų52.536%0.35527%0.269SS..  trans-104.3139.6-174.7-60-90.3000111.8D159 K192 S201D159-F203 HydrophobicContact CB-CD1 3.98Å; D159-F203 WeakPolarHBondContact OD1-CA 3.49Å; D159-F203 WeakPolarHBondContact OD1-CB 3.47Å; K192-F203 HydrophobicContact CB-CD2 4.3Å; K192-F203 WeakPolarHBondContact O-CD2 3.31Å; K192-F203 WeakPolarHBondContact O-CE2 3.36Å; S201-F203 WeakPolarHBondContact O-CE2 3.41Å
204N92.9Very high94.3Very high89 Ų8953.4 Ų53.448%0.47627%0.272SS..SBendtrans55.754.2176.1-71.9-135.4000112.1A158 D159A158-N204 CarbonylContact O-C 3.51Å; A158-N204 VanDerWaalsContact O-CA 3.3Å; A158-N204 WeakPolarHBondContact O-CA 3.11Å; A158-N204 PolarHBondContact O-N 2.8Å; A158-N204 VanDerWaalsContact O-N 3.1Å; D159-N204 PolarHBondContact OD1-N 2.84Å; D159-N204 PolarHBondContact OD1-ND2 2.86Å
205V93.6Very high94.6Very high1 Ų149.7 Ų49.71%0.00625%0.25CC..  trans-65.3137-171.6-64.90000113.2E155 Y156 F157 A158 I160 L202 T209 V232E155-V205 WeakPolarHBondContact O-CG2 3.24Å; Y156-V205 WeakPolarHBondContact CA-O 3.32Å; F157-V205 PolarHBondContact N-O 2.81Å; A158-V205 HydrophobicContact CB-CG2 4.39Å; A158-V205 WeakPolarHBondContact O-CG2 3.36Å; A158-V205 PolarHBondContact O-N 2.69Å; I160-V205 HydrophobicContact CD1-CG1 3.86Å; I160-V205 HydrophobicContact CD1-CG2 4.39Å; I160-V205 HydrophobicContact CG1-CG1 3.81Å; I160-V205 HydrophobicContact CG2-CG2 4.46Å; L202-V205 HydrophobicContact CB-CG1 3.83Å; V205-T209 WeakPolarHBondContact CB-OG1 3.29Å; V205-V232 HydrophobicContact CB-CG1 4.26Å; V205-V232 HydrophobicContact CB-CG2 4.26Å; V205-V232 HydrophobicContact CG2-CG1 3.7Å; V205-V232 HydrophobicContact CG2-CG2 4.26Å
206T93.1Very high94.7Very high42 Ų4248.7 Ų48.726%0.25825%0.247SC..  trans-118.5173.3-179.873.40000111E208 T209T206-E208 WeakPolarHBondContact CB-OE2 2.93Å; T206-E208 PolarHBondContact O-N 3.11Å; T206-E208 VanDerWaalsContact O-N 3.16Å; T206-E208 PolarHBondContact OG1-N 3.18Å; T206-E208 PolarHBondContact OG1-OE2 3.28Å; T206-T209 PolarHBondContact N-OG1 3.35Å; T206-T209 PolarHBondContact O-N 3.3Å; T206-T209 PolarHBondContact O-OG1 2.92Å
207K92.4Very high94.9Very high126 Ų12641.6 Ų41.655%0.54821%0.214SC..G310 helixtrans-51-40.5174.1-173.7-170.6174.7-168.30111.6Y156 T209 S210Y156-K207 HydrophobicContact CE1-CB 3.75Å; K207-T209 PolarHBondContact O-N 2.66Å; K207-S210 WeakPolarHBondContact O-CB 3.47Å; K207-S210 PolarHBondContact O-N 2.94Å; K207-S210 PolarHBondContact O-OG 3.24Å
208E90.9Very high95.2Very high115 Ų11540.1 Ų40.154%0.53720%0.2SC..G310 helixtrans-67.8-18.9-178.4-5964.4-134.900112.8R187 T206 S210R187-E208 PolarHBondContact NH1-O 2.87Å; R187-E208 VanDerWaalsContact NH1-O 3.12Å; R187-E208 PolarHBondContact NH2-O 2.78Å; T206-E208 WeakPolarHBondContact CB-OE2 2.93Å; T206-E208 PolarHBondContact O-N 3.11Å; T206-E208 VanDerWaalsContact O-N 3.16Å; T206-E208 PolarHBondContact OG1-N 3.18Å; T206-E208 PolarHBondContact OG1-OE2 3.28Å; E208-S210 VanDerWaalsContact C-N 3.25Å
209T92.8Very high95.3Very high21 Ų2140.8 Ų40.813%0.12920%0.203CC..G310 helixtrans-78.7-8.8172.566.50000113.1V205 T206 K207 F213 V232V205-T209 WeakPolarHBondContact CB-OG1 3.29Å; T206-T209 PolarHBondContact N-OG1 3.35Å; T206-T209 PolarHBondContact O-N 3.3Å; T206-T209 PolarHBondContact O-OG1 2.92Å; K207-T209 PolarHBondContact O-N 2.66Å; T209-F213 WeakPolarHBondContact O-CE2 3.47Å; T209-F213 WeakPolarHBondContact O-CZ 3.47Å; T209-V232 WeakPolarHBondContact OG1-CG2 3.48Å
210S94.9Very high95.2Very high9 Ų943 Ų436%0.06321%0.213CC..  trans-65.8149172.2-48.80000111.7R187 K207 E208 L230 V232R187-S210 PolarHBondContact NH2-O 2.8Å; K207-S210 WeakPolarHBondContact O-CB 3.47Å; K207-S210 PolarHBondContact O-N 2.94Å; K207-S210 PolarHBondContact O-OG 3.24Å; E208-S210 VanDerWaalsContact C-N 3.25Å; S210-L230 CarbonylContact C-O 3.58Å; S210-L230 VanDerWaalsContact CA-O 3.24Å; S210-L230 WeakPolarHBondContact CA-O 3.49Å; S210-L230 WeakPolarHBondContact CB-O 3.48Å; S210-V232 PolarHBondContact OG-N 2.95Å
211G95.4Very high95.1Very high3 Ų345.9 Ų45.93%0.03123%0.23CC..EExtended strand (participates in β ladder)trans145.2-150.6-175.600000112Y180 T229 L230Y180-G211 WeakPolarHBondContact O-CA 3.41Å; G211-T229 WeakPolarHBondContact O-CA 3Å; G211-L230 PolarHBondContact N-O 2.85Å; G211-L230 PolarHBondContact O-N 2.86Å
212F96.4Very high95Very high45 Ų4546.1 Ų46.120%0.19724%0.236CC..EExtended strand (participates in β ladder)trans-110.3129.3-175.2-54.6-77.9000110.9S179 Y180 S181 N184 T229S179-F212 CarbonylContact C-O 3.57Å; S179-F212 WeakPolarHBondContact CA-O 3.12Å; Y180-F212 PolarHBondContact N-O 3.47Å; Y180-F212 PolarHBondContact O-N 3.04Å; S181-F212 WeakPolarHBondContact O-CD2 3.4Å; N184-F212 WeakPolarHBondContact OD1-CD2 3.47Å; N184-F212 WeakPolarHBondContact OD1-CE2 3.45Å; F212-T229 HydrophobicContact CD1-CG2 4.23Å; F212-T229 WeakPolarHBondContact CD1-OG1 3.4Å; F212-T229 HydrophobicContact CE1-CG2 3.95Å; F212-T229 WeakPolarHBondContact CE1-OG1 3.22Å
213F96.4Very high95.1Very high3 Ų349.3 Ų49.31%0.01326%0.258CS..EExtended strand (participates in β ladder)trans-114.4110.7176.6-71.1-100.4000107.8L162 W177 T178 S179 F189 L200 L202 T209 F228 L230L162-F213 HydrophobicContact CD1-CB 3.64Å; L162-F213 HydrophobicContact CD1-CD1 3.86Å; L162-F213 HydrophobicContact CD1-CD2 4.18Å; L162-F213 HydrophobicContact CD1-CG 3.61Å; W177-F213 HydrophobicContact CE3-CB 4.02Å; W177-F213 HydrophobicContact CZ3-CB 3.82Å; T178-F213 CarbonylContact O-C 3.51Å; T178-F213 WeakPolarHBondContact O-CA 3.24Å; S179-F213 WeakPolarHBondContact OG-CE1 3.46Å; S179-F213 WeakPolarHBondContact OG-CZ 3.22Å; F189-F213 HydrophobicContact CD1-CE1 4.42Å; F189-F213 HydrophobicContact CE1-CD1 4.05Å; F189-F213 AromaticContact CE1-CE1 3.91Å; F189-F213 HydrophobicContact CE1-CE1 3.91Å; L200-F213 HydrophobicContact CD2-CD1 3.8Å; L200-F213 HydrophobicContact CD2-CE1 4.23Å; L202-F213 HydrophobicContact CD1-CD1 4.36Å; L202-F213 HydrophobicContact CD1-CE1 3.64Å; L202-F213 HydrophobicContact CD1-CZ 3.88Å; L202-F213 HydrophobicContact CD2-CE1 4.27Å; T209-F213 WeakPolarHBondContact O-CE2 3.47Å; T209-F213 WeakPolarHBondContact O-CZ 3.47Å; F213-F228 PolarHBondContact N-O 2.88Å; F213-F228 PolarHBondContact O-N 2.81Å; F213-L230 HydrophobicContact CD2-CB 3.76Å; F213-L230 HydrophobicContact CD2-CD2 4.35Å; F213-L230 HydrophobicContact CE2-CB 3.69Å; F213-L230 HydrophobicContact CE2-CD2 3.65Å; F213-L230 HydrophobicContact CE2-CG 4.31Å; F213-L230 HydrophobicContact CZ-CD2 4.02Å
214I97.1Very high95.3Very high46 Ų4646.4 Ų46.424%0.23625%0.25CC..EExtended strand (participates in β ladder)trans-104115-177.7-54.8-179000108.5W177 T178 Y180 C226 N227W177-I214 CarbonylContact C-O 3.56Å; W177-I214 WeakPolarHBondContact CA-O 3.38Å; T178-I214 PolarHBondContact N-O 2.71Å; T178-I214 PolarHBondContact O-N 3.15Å; T178-I214 PolarHBondContact OG1-O 3.46Å; T178-I214 VanDerWaalsContact OG1-O 3.11Å; Y180-I214 HydrophobicContact CD2-CD1 4.12Å; Y180-I214 HydrophobicContact CD2-CG1 4.34Å; Y180-I214 HydrophobicContact CE2-CD1 3.83Å; Y180-I214 HydrophobicContact CE2-CG1 4.27Å; I214-C226 WeakPolarHBondContact CA-O 3.01Å; I214-N227 HydrophobicContact CG1-CB 4.11Å
215C97.4Very high95.5Very high0 Ų045 Ų450%025%0.247CC..EExtended strand (participates in β ladder)trans-88.4132.5167.1178.20000110.1C164 S176 W177 S225 C226C164-C215 HydrophobicContact CB-CB 3.54Å; C164-C215 WeakPolarHBondContact CB-SG 3.49Å; C164-C215 WeakPolarHBondContact SG-CB 3.44Å; C164-C215 CovalentContact SG-SG 2.02Å; C164-C215 PolarHBondContact SG-SG 2.87Å; S176-C215 CarbonylContact O-C 3.48Å; S176-C215 WeakPolarHBondContact O-CA 3.38Å; W177-C215 HydrophobicContact CD2-CB 3.78Å; W177-C215 HydrophobicContact CE3-CB 3.73Å; W177-C215 HydrophobicContact CH2-CB 4Å; W177-C215 HydrophobicContact CZ2-CB 4.06Å; W177-C215 HydrophobicContact CZ3-CB 3.82Å; C215-S225 CarbonylContact O-C 3.56Å; C215-S225 WeakPolarHBondContact O-CA 3.26Å; C215-S225 WeakPolarHBondContact O-CB 3.24Å; C215-C226 PolarHBondContact N-O 3.47Å; C215-C226 PolarHBondContact O-N 2.91Å
216L97.5Very high95.7Very high63 Ų6345.4 Ų45.433%0.3325%0.25SC..EExtended strand (participates in β ladder)trans-106.1117.3167.9-179.466.7000108.9Y175 S176 K218Y175-L216 CarbonylContact C-O 3.59Å; Y175-L216 WeakPolarHBondContact CA-O 3.35Å; S176-L216 PolarHBondContact N-O 2.86Å; S176-L216 PolarHBondContact O-N 3.32Å; L216-K218 HydrophobicContact CG-CB 4.48Å
217S97.9Very high95.9Very high0 Ų047.8 Ų47.80%026%0.261CS..EExtended strand (participates in β ladder)trans-95.4122.3169.1178.90000108.5P143 S166 P173 Y175 S223 A224P143-S217 VanDerWaalsContact CB-OG 3.31Å; P143-S217 WeakPolarHBondContact CB-OG 3.32Å; S166-S217 WeakPolarHBondContact OG-CB 3.38Å; S166-S217 PolarHBondContact OG-OG 3.19Å; P173-S217 VanDerWaalsContact CB-OG 3.25Å; P173-S217 WeakPolarHBondContact CB-OG 3.45Å; P173-S217 WeakPolarHBondContact CG-OG 3.48Å; Y175-S217 WeakPolarHBondContact CE1-OG 3.4Å; S217-S223 CarbonylContact O-C 3.58Å; S217-S223 WeakPolarHBondContact O-CA 3.36Å; S217-S223 VanDerWaalsContact O-CB 3.31Å; S217-S223 WeakPolarHBondContact O-CB 3.49Å; S217-A224 WeakPolarHBondContact CB-O 3.37Å; S217-A224 PolarHBondContact N-O 2.82Å; S217-A224 PolarHBondContact O-N 2.88Å; S217-A224 VanDerWaalsContact O-O 3.08Å
218K96.8Very high96.1Very high117 Ų11743.8 Ų43.851%0.50924%0.243SC..EExtended strand (participates in β ladder)trans-142.1134-172.5178.9169.7-178.9179.70113P173 V174 L216P173-K218 CarbonylContact C-O 3.59Å; P173-K218 WeakPolarHBondContact CA-O 3.42Å; V174-K218 PolarHBondContact N-O 2.84Å; V174-K218 PolarHBondContact O-N 2.83Å; L216-K218 HydrophobicContact CG-CB 4.48Å
219N95.9Very high96.3Very high16 Ų1642.5 Ų42.59%0.08624%0.244CC..  trans-122-164.8163.469.713.3000110.4E141 P143 S170 P171 V221 G222E141-N219 PolarHBondContact O-ND2 2.83Å; P143-N219 HydrophobicContact CG-CB 4.29Å; S170-N219 PolarHBondContact O-ND2 2.97Å; P171-N219 WeakPolarHBondContact O-CB 3.39Å; P171-N219 PolarHBondContact O-ND2 3.28Å; N219-V221 VanDerWaalsContact C-N 3.31Å; N219-V221 WeakPolarHBondContact OD1-CA 3.39Å; N219-V221 WeakPolarHBondContact OD1-CB 3.45Å; N219-V221 PolarHBondContact OD1-N 2.83Å; N219-G222 PolarHBondContact N-O 2.71Å; N219-G222 PolarHBondContact OD1-N 2.86Å; N219-G222 PolarHBondContact OD1-O 2.7Å
220N94.4Very high96.5Very high105 Ų10541.7 Ų41.756%0.56124%0.238SC*.SBendtrans-81.7-5.7178.267.6-59.5000114.1P171P171-N220 WeakPolarHBondContact CD-OD1 3.42Å; P171-N220 VanDerWaalsContact CG-OD1 3.29Å; P171-N220 WeakPolarHBondContact CG-OD1 3.28Å
221V94.9Very high96.5Very high60 Ų6044.3 Ų44.336%0.36426%0.261SS..SBendtrans-96.3-38179.6-162.50000110.6L140 P142 S170 N219L140-V221 HydrophobicContact CB-CG2 3.84Å; L140-V221 HydrophobicContact CD1-CG2 4.33Å; P142-V221 HydrophobicContact CB-CB 4.39Å; P142-V221 HydrophobicContact CB-CG1 4.36Å; S170-V221 WeakPolarHBondContact O-CG2 3.42Å; N219-V221 VanDerWaalsContact C-N 3.31Å; N219-V221 WeakPolarHBondContact OD1-CA 3.39Å; N219-V221 WeakPolarHBondContact OD1-CB 3.45Å; N219-V221 PolarHBondContact OD1-N 2.83Å
222G95.8Very high96.5Very high23 Ų2344.5 Ų44.524%0.23726%0.261CS..  trans-175.6-165.9178.800000113.4P143 N219P143-G222 VanDerWaalsContact CD-O 3.32Å; P143-G222 WeakPolarHBondContact CD-O 3.47Å; N219-G222 PolarHBondContact N-O 2.71Å; N219-G222 PolarHBondContact OD1-N 2.86Å; N219-G222 PolarHBondContact OD1-O 2.7Å
223S97.4Very high96.3Very high70 Ų7048.3 Ų48.349%0.4928%0.281SS..EExtended strand (participates in β ladder)trans-152.5144.8177.458.10000112.2S217S217-S223 CarbonylContact O-C 3.58Å; S217-S223 WeakPolarHBondContact O-CA 3.36Å; S217-S223 VanDerWaalsContact O-CB 3.31Å; S217-S223 WeakPolarHBondContact O-CB 3.49Å
224A98Very high95.9Very high21 Ų2151.5 Ų51.517%0.17430%0.302CS..EExtended strand (participates in β ladder)trans-132.3161.7172.700000110.2P143 S217P143-A224 WeakPolarHBondContact O-CB 3.36Å; S217-A224 WeakPolarHBondContact CB-O 3.37Å; S217-A224 PolarHBondContact N-O 2.82Å; S217-A224 PolarHBondContact O-N 2.88Å; S217-A224 VanDerWaalsContact O-O 3.08Å
225S97.6Very high95.3Very high59 Ų5952.7 Ų52.741%0.41331%0.313SS..EExtended strand (participates in β ladder)trans-139.8156.5-175.456.80000113.6C215C215-S225 CarbonylContact O-C 3.56Å; C215-S225 WeakPolarHBondContact O-CA 3.26Å; C215-S225 WeakPolarHBondContact O-CB 3.24Å
226C97.3Very high94.3Very high10 Ų1057.6 Ų57.67%0.06835%0.347CS..EExtended strand (participates in β ladder)trans-125.3137166.755.30000110.2P146 C148 I214 C215P146-C226 HydrophobicContact CG-CB 4.15Å; P146-C226 VanDerWaalsContact O-CB 3.22Å; P146-C226 WeakPolarHBondContact O-CB 3.31Å; P146-C226 PolarHBondContact O-SG 2.87Å; P146-C226 VanDerWaalsContact O-SG 3.42Å; C148-C226 HydrophobicContact CB-CB 3.88Å; C148-C226 WeakPolarHBondContact CB-SG 3.49Å; C148-C226 PolarHBondContact N-SG 3.41Å; C148-C226 VanDerWaalsContact N-SG 3.39Å; C148-C226 WeakPolarHBondContact SG-CB 3.28Å; C148-C226 CovalentContact SG-SG 2.04Å; C148-C226 PolarHBondContact SG-SG 2.7Å; I214-C226 WeakPolarHBondContact CA-O 3.01Å; C215-C226 PolarHBondContact N-O 3.47Å; C215-C226 PolarHBondContact O-N 2.91Å
227N96.9Very high92.8Very high91 Ų9165.4 Ų65.449%0.48737%0.372SS..EExtended strand (participates in β ladder)trans-102.6123172-179.4-4.8000107.8I214I214-N227 HydrophobicContact CG1-CB 4.11Å
228F95.8Very high91Very high43 Ų4367.5 Ų67.519%0.18939%0.394CS..EExtended strand (participates in β ladder)trans-113.3122178.1-174.4-88.2000110C148 L150 L162 F213 L230C148-F228 HydrophobicContact CB-CB 3.94Å; C148-F228 HydrophobicContact CB-CD2 4.05Å; C148-F228 HydrophobicContact CB-CG 4.39Å; L150-F228 HydrophobicContact CB-CE1 4.3Å; L150-F228 HydrophobicContact CB-CE2 4.27Å; L150-F228 HydrophobicContact CB-CZ 3.64Å; L150-F228 HydrophobicContact CD2-CZ 4.42Å; L162-F228 HydrophobicContact CD1-CD1 4.05Å; L162-F228 HydrophobicContact CD2-CD1 3.73Å; L162-F228 HydrophobicContact CD2-CE1 3.58Å; L162-F228 HydrophobicContact CD2-CG 4.41Å; L162-F228 HydrophobicContact CD2-CZ 4.14Å; F213-F228 PolarHBondContact N-O 2.88Å; F213-F228 PolarHBondContact O-N 2.81Å; F228-L230 HydrophobicContact CD1-CB 4.44Å; F228-L230 HydrophobicContact CE1-CB 4.31Å; F228-L230 HydrophobicContact CE1-CD1 4.33Å
229T96.4Very high89.2Confident88 Ų8870.9 Ų70.954%0.5441%0.409SS..EExtended strand (participates in β ladder)trans-87112.5175.4-51.70000109.8G211 F212G211-T229 WeakPolarHBondContact O-CA 3Å; F212-T229 HydrophobicContact CD1-CG2 4.23Å; F212-T229 WeakPolarHBondContact CD1-OG1 3.4Å; F212-T229 HydrophobicContact CE1-CG2 3.95Å; F212-T229 WeakPolarHBondContact CE1-OG1 3.22Å
230L95.8Very high87.4Confident3 Ų373.7 Ų73.72%0.01643%0.434CS..EExtended strand (participates in β ladder)trans-92.7125.3173.2-178.266.7000109.6A154 I160 L202 S210 G211 F213 F228 V232A154-L230 HydrophobicContact CB-CD1 3.82Å; I160-L230 HydrophobicContact CD1-CD1 3.71Å; I160-L230 HydrophobicContact CD1-CD2 3.78Å; I160-L230 HydrophobicContact CD1-CG 4.41Å; L202-L230 HydrophobicContact CD1-CD2 4.28Å; S210-L230 CarbonylContact C-O 3.58Å; S210-L230 VanDerWaalsContact CA-O 3.24Å; S210-L230 WeakPolarHBondContact CA-O 3.49Å; S210-L230 WeakPolarHBondContact CB-O 3.48Å; G211-L230 PolarHBondContact N-O 2.85Å; G211-L230 PolarHBondContact O-N 2.86Å; F213-L230 HydrophobicContact CD2-CB 3.76Å; F213-L230 HydrophobicContact CD2-CD2 4.35Å; F213-L230 HydrophobicContact CE2-CB 3.69Å; F213-L230 HydrophobicContact CE2-CD2 3.65Å; F213-L230 HydrophobicContact CE2-CG 4.31Å; F213-L230 HydrophobicContact CZ-CD2 4.02Å; F228-L230 HydrophobicContact CD1-CB 4.44Å; F228-L230 HydrophobicContact CE1-CB 4.31Å; F228-L230 HydrophobicContact CE1-CD1 4.33Å; L230-V232 HydrophobicContact CD1-CG2 4.39Å; L230-V232 HydrophobicContact CD2-CG2 3.96Å; L230-V232 HydrophobicContact CG-CG2 3.92Å
231A94.9Very high85.9Confident65 Ų6571.1 Ų71.154%0.53743%0.425SS..  trans-121.3109.2171.200000109A154A154-A231 WeakPolarHBondContact CB-O 3.35Å
232V94.9Very high84.6Confident6 Ų671.7 Ų71.74%0.03643%0.428CS..  trans-92.5126.1179.6-166.40000109.6A154 Y156 V205 T209 S210 L230A154-V232 HydrophobicContact CB-CG2 4.41Å; A154-V232 WeakPolarHBondContact O-CA 3.48Å; Y156-V232 HydrophobicContact CD1-CB 4.43Å; Y156-V232 HydrophobicContact CD1-CG1 3.7Å; Y156-V232 HydrophobicContact CE1-CB 4.46Å; Y156-V232 HydrophobicContact CE1-CG1 4.2Å; Y156-V232 WeakPolarHBondContact CE1-O 3.49Å; V205-V232 HydrophobicContact CB-CG1 4.26Å; V205-V232 HydrophobicContact CB-CG2 4.26Å; V205-V232 HydrophobicContact CG2-CG1 3.7Å; V205-V232 HydrophobicContact CG2-CG2 4.26Å; T209-V232 WeakPolarHBondContact OG1-CG2 3.48Å; S210-V232 PolarHBondContact OG-N 2.95Å; L230-V232 HydrophobicContact CD1-CG2 4.39Å; L230-V232 HydrophobicContact CD2-CG2 3.96Å; L230-V232 HydrophobicContact CG-CG2 3.92Å
233M92.1Very high83.6Confident126 Ų12672.4 Ų72.462%0.62144%0.436SS*.BIsolated β-bridgetrans-113.3158.5-174.3-75.5-69-152.800111.7A154 E155 Y156A154-M233 PolarHBondContact O-N 2.93Å; E155-M233 CarbonylContact C-O 3.44Å; E155-M233 VanDerWaalsContact CA-O 3.29Å; E155-M233 WeakPolarHBondContact CA-O 3.34Å; Y156-M233 WeakPolarHBondContact CD1-O 3.34Å; Y156-M233 PolarHBondContact N-O 2.86Å
234P89.3Confident82.7Confident70 Ų7074.9 Ų74.946%0.45544%0.442SS..  trans-61.4144.6164.327.6-33.7000110.5Y156 S236Y156-P234 VanDerWaalsContact CD2-CA 3.45Å; Y156-P234 HydrophobicContact CD2-CB 3.82Å; Y156-P234 HydrophobicContact CE2-CB 3.67Å; Y156-P234 HydrophobicContact CE2-CG 4.23Å; P234-S236 PolarHBondContact O-N 2.99Å
235P85Confident81.9Confident70 Ų7079.1 Ų79.146%0.45546%0.461SS..  trans-56.5122.7174.524.1-34.5000109.9E155 R237E155-P235 HydrophobicContact CB-CB 4.47Å; E155-P235 WeakPolarHBondContact OE2-CA 3.25Å; E155-P235 VanDerWaalsContact OE2-CB 3.23Å; E155-P235 WeakPolarHBondContact OE2-CB 3.27Å; P235-R237 PolarHBondContact O-N 2.79Å
236S74.7Confident81.4Confident104 Ų10481.5 Ų81.573%0.72747%0.468SS*.  trans-74.7102.4-173.7520000110.2P234 G238P234-S236 PolarHBondContact O-N 2.99Å; S236-G238 PolarHBondContact O-N 2.93Å
237R67Low80.8Confident227 Ų22783.9 Ų83.986%0.85749%0.488SS*.  trans-58.7103.2165.1-73.5-169.5176.7103.6-1.5107.9P235P235-R237 PolarHBondContact O-N 2.79Å
238G59.9Low80.5Confident44 Ų4482.6 Ų82.645%0.45449%0.49SS..  trans-57.9146.6-172.900000112.2S236 A240 S241S236-G238 PolarHBondContact O-N 2.93Å; G238-A240 PolarHBondContact O-N 3.19Å; G238-S241 PolarHBondContact O-N 2.66Å; G238-S241 PolarHBondContact O-OG 3.27Å
239F58.3Low80.5Confident187 Ų18784.5 Ų84.582%0.8251%0.505SS*.THydrogen-bonded Turntrans-52.1-17.1-173.6-61.4-82000115.3S241 T242 G243F239-S241 VanDerWaalsContact C-N 3.27Å; F239-S241 PolarHBondContact O-N 2.67Å; F239-T242 PolarHBondContact O-N 2.68Å; F239-T242 VanDerWaalsContact O-N 3.09Å; F239-G243 PolarHBondContact O-N 2.94Å
240A58.2Low80.4Confident75 Ų7582.7 Ų82.762%0.6250%0.499SS*.Hα-helixtrans-49.3-41.4168.800000113.5G238 T242 G243 I244G238-A240 PolarHBondContact O-N 3.19Å; A240-T242 VanDerWaalsContact C-N 3.33Å; A240-T242 PolarHBondContact O-N 2.99Å; A240-G243 PolarHBondContact O-N 3.39Å; A240-I244 WeakPolarHBondContact O-CG1 3.37Å; A240-I244 PolarHBondContact O-N 2.77Å; A240-I244 VanDerWaalsContact O-N 3.08Å
241S63.2Low80.3Confident52 Ų5285.3 Ų85.336%0.36452%0.521SS..Hα-helixtrans-65-38.317857.20000112.2G238 F239 I245G238-S241 PolarHBondContact O-N 2.66Å; G238-S241 PolarHBondContact O-OG 3.27Å; F239-S241 VanDerWaalsContact C-N 3.27Å; F239-S241 PolarHBondContact O-N 2.67Å; S241-I245 WeakPolarHBondContact O-CD1 3.4Å; S241-I245 WeakPolarHBondContact O-CG1 3.37Å; S241-I245 PolarHBondContact O-N 3.3Å
242T68.9Low80.3Confident72 Ų7284.1 Ų84.144%0.44252%0.515SS..Hα-helixtrans-72.2-40.1178.3-37.50000111.1F239 A240 I244 I245 I246F239-T242 PolarHBondContact O-N 2.68Å; F239-T242 VanDerWaalsContact O-N 3.09Å; A240-T242 VanDerWaalsContact C-N 3.33Å; A240-T242 PolarHBondContact O-N 2.99Å; T242-I244 PolarHBondContact O-N 2.85Å; T242-I245 PolarHBondContact O-N 3.35Å; T242-I246 HydrophobicContact CG2-CD1 4.03Å; T242-I246 WeakPolarHBondContact O-CG1 3.35Å; T242-I246 PolarHBondContact O-N 2.88Å
243G74.3Confident80.3Confident38 Ų3889.4 Ų89.439%0.39254%0.543SS..Hα-helixtrans-60.9-42.4176.900000113.1F239 A240 I246 A247F239-G243 PolarHBondContact O-N 2.94Å; A240-G243 PolarHBondContact O-N 3.39Å; G243-I246 PolarHBondContact O-N 2.95Å; G243-A247 VanDerWaalsContact O-CB 3.32Å; G243-A247 WeakPolarHBondContact O-CB 3.3Å; G243-A247 PolarHBondContact O-N 3.37Å
244I78.5Confident80.5Confident122 Ų12289.2 Ų89.263%0.62654%0.543SS*.Hα-helixtrans-62.2-43.7176-68.5165.1000111.1A240 T242 A247 A248A240-I244 WeakPolarHBondContact O-CG1 3.37Å; A240-I244 PolarHBondContact O-N 2.77Å; A240-I244 VanDerWaalsContact O-N 3.08Å; T242-I244 PolarHBondContact O-N 2.85Å; I244-A247 PolarHBondContact O-N 2.89Å; I244-A248 WeakPolarHBondContact O-CB 3.47Å; I244-A248 PolarHBondContact O-N 2.83Å
245I81.8Confident80.7Confident110 Ų11088.2 Ų88.256%0.56454%0.541SS*.Hα-helixtrans-63.8-46.2178.3-66165.5000110.8S241 T242 A247 A248 V249S241-I245 WeakPolarHBondContact O-CD1 3.4Å; S241-I245 WeakPolarHBondContact O-CG1 3.37Å; S241-I245 PolarHBondContact O-N 3.3Å; T242-I245 PolarHBondContact O-N 3.35Å; I245-A247 PolarHBondContact O-N 2.81Å; I245-A248 PolarHBondContact O-N 2.84Å; I245-V249 WeakPolarHBondContact O-CG2 3.24Å; I245-V249 PolarHBondContact O-N 3.47Å
246I85.4Confident81.1Confident109 Ų10989.4 Ų89.456%0.55954%0.543SS*.Hα-helixtrans-62.6-43.8178.6-67.7165.9000110.9T242 G243 V249 A250T242-I246 HydrophobicContact CG2-CD1 4.03Å; T242-I246 WeakPolarHBondContact O-CG1 3.35Å; T242-I246 PolarHBondContact O-N 2.88Å; G243-I246 PolarHBondContact O-N 2.95Å; I246-V249 PolarHBondContact O-N 2.9Å; I246-A250 WeakPolarHBondContact O-CB 3.41Å; I246-A250 PolarHBondContact O-N 2.97Å
247A86.4Confident82Confident59 Ų5986.3 Ų86.349%0.48853%0.527SS..Hα-helixtrans-63.6-42.6177.300000112.4G243 I244 I245 A250 A251G243-A247 VanDerWaalsContact O-CB 3.32Å; G243-A247 WeakPolarHBondContact O-CB 3.3Å; G243-A247 PolarHBondContact O-N 3.37Å; I244-A247 PolarHBondContact O-N 2.89Å; I245-A247 PolarHBondContact O-N 2.81Å; A247-A250 PolarHBondContact O-N 2.8Å; A247-A251 WeakPolarHBondContact O-CB 3.3Å; A247-A251 PolarHBondContact O-N 2.91Å
248A90.1Very high83.3Confident64 Ų6480.5 Ų80.553%0.52951%0.512SS..Hα-helixtrans-64.2-42.217700000112.3I244 I245 G252I244-A248 WeakPolarHBondContact O-CB 3.47Å; I244-A248 PolarHBondContact O-N 2.83Å; I245-A248 PolarHBondContact O-N 2.84Å; A248-G252 PolarHBondContact O-N 3.27Å
249V94.9Very high84.8Confident84 Ų8483.4 Ų83.451%0.50952%0.516SS..Hα-helixtrans-65.2-44.1175.5171.20000111.2I245 I246 G252 L253I245-V249 WeakPolarHBondContact O-CG2 3.24Å; I245-V249 PolarHBondContact O-N 3.47Å; I246-V249 PolarHBondContact O-N 2.9Å; V249-G252 PolarHBondContact O-N 3.19Å; V249-L253 HydrophobicContact CG1-CD1 3.98Å; V249-L253 HydrophobicContact CG1-CG 4.45Å; V249-L253 WeakPolarHBondContact O-CG 3.45Å; V249-L253 PolarHBondContact O-N 3.01Å
250A94.4Very high86.4Confident49 Ų4979 Ų7941%0.40550%0.5SS..Hα-helixtrans-62.8-44.1177.500000112.4I246 A247 L253 L254I246-A250 WeakPolarHBondContact O-CB 3.41Å; I246-A250 PolarHBondContact O-N 2.97Å; A247-A250 PolarHBondContact O-N 2.8Å; A250-L253 PolarHBondContact O-N 2.04Å; A250-L254 WeakPolarHBondContact O-CG 3.41Å; A250-L254 PolarHBondContact O-N 2.81Å
251A94.3Very high87.9Confident58 Ų5880.7 Ų80.748%0.47949%0.493SS..Hα-helixtrans-63.8-41.4175.300000112.1A247 L254 A255A247-A251 WeakPolarHBondContact O-CB 3.3Å; A247-A251 PolarHBondContact O-N 2.91Å; A251-L254 PolarHBondContact O-N 2.84Å; A251-A255 WeakPolarHBondContact O-CB 3.19Å; A251-A255 PolarHBondContact O-N 3.01Å
252G94.8Very high89Confident40 Ų4081.6 Ų81.641%0.41250%0.499SS..Hα-helixtrans-61.1-45.9175.100000112.7A248 V249 A255 L256A248-G252 PolarHBondContact O-N 3.27Å; V249-G252 PolarHBondContact O-N 3.19Å; G252-A255 PolarHBondContact O-N 3.29Å; G252-L256 WeakPolarHBondContact O-CB 3.16Å; G252-L256 PolarHBondContact O-N 2.82Å
253L95.5Very high89.8Confident118 Ų11882 Ų8262%0.61850%0.504SS*.Hα-helixtrans-64.2-39.9176.9-71.1171.4000112.4V249 A250 L256 G257V249-L253 HydrophobicContact CG1-CD1 3.98Å; V249-L253 HydrophobicContact CG1-CG 4.45Å; V249-L253 WeakPolarHBondContact O-CG 3.45Å; V249-L253 PolarHBondContact O-N 3.01Å; A250-L253 PolarHBondContact O-N 2.04Å; L253-L256 PolarHBondContact O-N 2.95Å; L253-G257 PolarHBondContact O-N 2.81Å
254L95.1Very high90.2Very high122 Ų12283.6 Ų83.664%0.63951%0.508SS*.Hα-helixtrans-62.6-46.8173.8-78.7167.9000111.9A250 A251 L256 G257 I258A250-L254 WeakPolarHBondContact O-CG 3.41Å; A250-L254 PolarHBondContact O-N 2.81Å; A251-L254 PolarHBondContact O-N 2.84Å; L254-L256 VanDerWaalsContact C-N 3.35Å; L254-L256 PolarHBondContact O-N 3.42Å; L254-G257 PolarHBondContact O-N 2.79Å; L254-I258 VanDerWaalsContact O-CG1 3.31Å; L254-I258 WeakPolarHBondContact O-CG1 3.31Å; L254-I258 PolarHBondContact O-N 2.77Å
255A93.8Very high90.2Very high48 Ų4885.6 Ų85.640%0.39751%0.508SS..Hα-helixtrans-61.1-4317700000111.9A251 G252 I258 I259A251-A255 WeakPolarHBondContact O-CB 3.19Å; A251-A255 PolarHBondContact O-N 3.01Å; G252-A255 PolarHBondContact O-N 3.29Å; A255-I258 PolarHBondContact O-N 2.82Å; A255-I259 VanDerWaalsContact O-CG1 3.28Å; A255-I259 WeakPolarHBondContact O-CG1 3.44Å; A255-I259 PolarHBondContact O-N 2.81Å
256L94.3Very high89.6Confident96 Ų9689.6 Ų89.650%0.50352%0.516SS..Hα-helixtrans-64.7-41.7178-149.6168.1000111.2G252 L253 L254 I259 I260G252-L256 WeakPolarHBondContact O-CB 3.16Å; G252-L256 PolarHBondContact O-N 2.82Å; L253-L256 PolarHBondContact O-N 2.95Å; L254-L256 VanDerWaalsContact C-N 3.35Å; L254-L256 PolarHBondContact O-N 3.42Å; L256-I259 PolarHBondContact O-N 2.86Å; L256-I260 HydrophobicContact CD2-CD1 3.47Å; L256-I260 VanDerWaalsContact CD2-CD1 3.47Å; L256-I260 HydrophobicContact CD2-CG1 3.98Å; L256-I260 WeakPolarHBondContact O-CG1 3.35Å; L256-I260 PolarHBondContact O-N 2.96Å
257G93.6Very high88.6Confident38 Ų3890.9 Ų90.939%0.39252%0.518SS..Hα-helixtrans-60.7-42.3172.800000113.4L253 L254 I260 F261L253-G257 PolarHBondContact O-N 2.81Å; L254-G257 PolarHBondContact O-N 2.79Å; G257-I260 PolarHBondContact O-N 3.11Å; G257-F261 WeakPolarHBondContact O-CB 3.17Å; G257-F261 PolarHBondContact O-N 2.92Å
258I92.5Very high87.3Confident106 Ų10693.5 Ų93.554%0.54452%0.523SS..Hα-helixtrans-63.6-42.5174.6-68.5163.5000110.9L254 A255 F261 C262L254-I258 VanDerWaalsContact O-CG1 3.31Å; L254-I258 WeakPolarHBondContact O-CG1 3.31Å; L254-I258 PolarHBondContact O-N 2.77Å; A255-I258 PolarHBondContact O-N 2.82Å; I258-F261 PolarHBondContact O-N 3.13Å; I258-C262 WeakPolarHBondContact O-CB 3.12Å; I258-C262 PolarHBondContact O-N 3.31Å; I258-C262 PolarHBondContact O-SG 2.93Å; I258-C262 VanDerWaalsContact O-SG 3.34Å
259I91.8Very high85.7Confident105 Ų10597.6 Ų97.654%0.53853%0.529SS..Hα-helixtrans-61.9-47176.8-70.3163.1000110.8A255 L256 F261 C262 C263A255-I259 VanDerWaalsContact O-CG1 3.28Å; A255-I259 WeakPolarHBondContact O-CG1 3.44Å; A255-I259 PolarHBondContact O-N 2.81Å; L256-I259 PolarHBondContact O-N 2.86Å; I259-F261 PolarHBondContact O-N 3.33Å; I259-C262 PolarHBondContact O-N 3.29Å; I259-C263 WeakPolarHBondContact O-CB 3.28Å; I259-C263 PolarHBondContact O-N 2.95Å; I259-C263 PolarHBondContact O-SG 2.87Å; I259-C263 VanDerWaalsContact O-SG 3.33Å
260I92Very high83.8Confident93 Ų9399.6 Ų99.648%0.47754%0.537SS..Hα-helixtrans-58.1-49.1175.9-70.6167.9000110.5L256 G257 C262 C263 C264L256-I260 HydrophobicContact CD2-CD1 3.47Å; L256-I260 VanDerWaalsContact CD2-CD1 3.47Å; L256-I260 HydrophobicContact CD2-CG1 3.98Å; L256-I260 WeakPolarHBondContact O-CG1 3.35Å; L256-I260 PolarHBondContact O-N 2.96Å; G257-I260 PolarHBondContact O-N 3.11Å; I260-C262 VanDerWaalsContact C-N 3.34Å; I260-C262 PolarHBondContact O-N 3.1Å; I260-C263 PolarHBondContact O-N 2.79Å; I260-C263 VanDerWaalsContact O-N 3.16Å; I260-C264 PolarHBondContact O-N 3.45Å; I260-C264 PolarHBondContact O-SG 2.75Å; I260-C264 VanDerWaalsContact O-SG 3.34Å
261F89.8Confident81.7Confident111 Ų111103.8 Ų103.849%0.48755%0.548SS..Hα-helixtrans-59.7-42179.6-178.9-111.7000112.7G257 I258 I259 R265G257-F261 WeakPolarHBondContact O-CB 3.17Å; G257-F261 PolarHBondContact O-N 2.92Å; I258-F261 PolarHBondContact O-N 3.13Å; I259-F261 PolarHBondContact O-N 3.33Å; F261-R265 VanDerWaalsContact CZ-NE 3.33Å; F261-R265 WeakPolarHBondContact O-CB 3.46Å; F261-R265 PolarHBondContact O-N 2.81Å
262C86.9Confident79.6Confident72 Ų72104.5 Ų104.549%0.48655%0.554SS.*Hα-helixtrans-64.5-42.6174.2-750000112.2I258 I259 I260 R265 R266I258-C262 WeakPolarHBondContact O-CB 3.12Å; I258-C262 PolarHBondContact O-N 3.31Å; I258-C262 PolarHBondContact O-SG 2.93Å; I258-C262 VanDerWaalsContact O-SG 3.34Å; I259-C262 PolarHBondContact O-N 3.29Å; I260-C262 VanDerWaalsContact C-N 3.34Å; I260-C262 PolarHBondContact O-N 3.1Å; C262-R265 PolarHBondContact O-N 2.82Å; C262-R266 WeakPolarHBondContact O-CB 3.41Å; C262-R266 PolarHBondContact O-N 3.27Å
263C85.6Confident77.4Confident81 Ų81109.7 Ų109.755%0.54757%0.572SS.*Hα-helixtrans-63.5-45.4176-73.10000112.3I259 I260 R266 K267I259-C263 WeakPolarHBondContact O-CB 3.28Å; I259-C263 PolarHBondContact O-N 2.95Å; I259-C263 PolarHBondContact O-SG 2.87Å; I259-C263 VanDerWaalsContact O-SG 3.33Å; I260-C263 PolarHBondContact O-N 2.79Å; I260-C263 VanDerWaalsContact O-N 3.16Å; C263-R266 PolarHBondContact O-N 3.42Å; C263-K267 PolarHBondContact O-N 3.24Å
264C81.8Confident74.9Confident71 Ų71111 Ų11148%0.4858%0.58SS.*Hα-helixtrans-60-47.5174.4-670000111.7I260 R266 K267 N268I260-C264 PolarHBondContact O-N 3.45Å; I260-C264 PolarHBondContact O-SG 2.75Å; I260-C264 VanDerWaalsContact O-SG 3.34Å; C264-R266 VanDerWaalsContact C-N 3.3Å; C264-R266 PolarHBondContact O-N 3.41Å; C264-K267 PolarHBondContact O-N 3.42Å; C264-N268 PolarHBondContact O-N 3.33Å; C264-N268 VanDerWaalsContact O-N 3.14Å; C264-N268 PolarHBondContact O-OD1 3.1Å; C264-N268 VanDerWaalsContact O-OD1 3.12Å
265R78.7Confident72.4Confident164 Ų164115.1 Ų115.162%0.61959%0.593SS**Hα-helixtrans-64-31.7176.8-81.6-174.7156.2-173.4-4.2113.6F261 C262 K269F261-R265 VanDerWaalsContact CZ-NE 3.33Å; F261-R265 WeakPolarHBondContact O-CB 3.46Å; F261-R265 PolarHBondContact O-N 2.81Å; C262-R265 PolarHBondContact O-N 2.82Å; R265-K269 PolarHBondContact O-N 3.49Å
266R70.6Confident69.5Low194 Ų194116.9 Ų116.973%0.73262%0.616SS**Hα-helixtrans-71.8-39176-158172.3-167.9170.12.9111.4C262 C263 C264 K269 N270C262-R266 WeakPolarHBondContact O-CB 3.41Å; C262-R266 PolarHBondContact O-N 3.27Å; C263-R266 PolarHBondContact O-N 3.42Å; C264-R266 VanDerWaalsContact C-N 3.3Å; C264-R266 PolarHBondContact O-N 3.41Å; R266-K269 PolarHBondContact O-N 3.05Å; R266-N270 PolarHBondContact O-N 3Å; R266-N270 PolarHBondContact O-OD1 3.22Å
267K64.7Low66.6Low136 Ų136118 Ų11859%0.59163%0.632SS**Hα-helixtrans-59.9-48.4173.8-167.2-178177.7-168.30111.7C263 C264 K269 N270 E271C263-K267 PolarHBondContact O-N 3.24Å; C264-K267 PolarHBondContact O-N 3.42Å; K267-K269 PolarHBondContact O-N 2.96Å; K267-K269 VanDerWaalsContact O-N 3.15Å; K267-N270 PolarHBondContact O-N 3.29Å; K267-N270 VanDerWaalsContact O-N 3.07Å; K267-E271 VanDerWaalsContact CE-OE1 3.32Å; K267-E271 WeakPolarHBondContact CE-OE1 3.45Å; K267-E271 PolarHBondContact O-N 3.14Å
268N59.3Low64Low113 Ų113125.3 Ų125.360%0.60466%0.655SS**Hα-helixtrans-63.9-18.5178.9-71.441.6000114.4C264C264-N268 PolarHBondContact O-N 3.33Å; C264-N268 VanDerWaalsContact O-N 3.14Å; C264-N268 PolarHBondContact O-OD1 3.1Å; C264-N268 VanDerWaalsContact O-OD1 3.12Å
269K55.8Low61.4Low150 Ų150123.7 Ų123.765%0.65266%0.664SS**Hα-helixtrans-78.7-39.8171-79.6-162.9168.9-160.20112.3R265 R266 K267 E271 A272R265-K269 PolarHBondContact O-N 3.49Å; R266-K269 PolarHBondContact O-N 3.05Å; K267-K269 PolarHBondContact O-N 2.96Å; K267-K269 VanDerWaalsContact O-N 3.15Å; K269-E271 PolarHBondContact O-N 3.48Å; K269-E271 VanDerWaalsContact O-N 3.12Å; K269-A272 WeakPolarHBondContact O-CB 3.33Å; K269-A272 PolarHBondContact O-N 3.37Å
270N54Low59Low127 Ų127125 Ų12568%0.67967%0.673SS**Hα-helixtrans-66.2-12.6179-67.722.1000113.3R266 K267R266-N270 PolarHBondContact O-N 3Å; R266-N270 PolarHBondContact O-OD1 3.22Å; K267-N270 PolarHBondContact O-N 3.29Å; K267-N270 VanDerWaalsContact O-N 3.07Å
271E51.8Low56.4Low137 Ų137130.1 Ų130.164%0.6469%0.691SS**THydrogen-bonded Turntrans-94.61.8174.6-67172.1-167.400112.9K267 K269K267-E271 VanDerWaalsContact CE-OE1 3.32Å; K267-E271 WeakPolarHBondContact CE-OE1 3.45Å; K267-E271 PolarHBondContact O-N 3.14Å; K269-E271 PolarHBondContact O-N 3.48Å; K269-E271 VanDerWaalsContact O-N 3.12Å
272A48.7Very low53.9Low72 Ų72129.9 Ų129.960%0.59570%0.699SS**THydrogen-bonded Turntrans-103.8-24.8-17700000114.9K269K269-A272 WeakPolarHBondContact O-CB 3.33Å; K269-A272 PolarHBondContact O-N 3.37Å
273D49.4Very low51.6Low150 Ų150136.3 Ų136.380%0.80271%0.714SS**SBendtrans-9714.2-168.7-65.5-30.2000114.5
274D42.3Very low49.3Very low145 Ų145142.9 Ų142.978%0.77573%0.729SS**  trans-115.450.3-176.8-17230.1000114
275K42.5Very low47.8Very low209 Ų209146.5 Ų146.591%0.90974%0.743SS**  trans-146.3100.6167.1-72.2-163.1178.3176.70114.5
276G34.4Very low46.1Very low85 Ų85147 Ų14788%0.87675%0.75SS**  trans97.2147.6163.400000114.7
277S33.3Very low44.6Very low120 Ų120145.2 Ų145.284%0.83975%0.75SS**  cis-147.9152.1-2.7-174.70000110.8
278H39.2Very low43.3Very low191 Ų191142.2 Ų142.288%0.88476%0.758SS**  trans-73.2144.2169-162.853.9000110.1
279G36.2Very low43.2Very low71 Ų71142.5 Ų142.573%0.73277%0.766SS**  trans-179.667.8-168.300000115
280D41.8Very low42.2Very low134 Ų134143.5 Ų143.572%0.71777%0.773SS**  trans-23.4142173-17417.7000119.4V282D280-V282 PolarHBondContact OD1-N 3.3Å
281K37.7Very low41.4Very low199 Ų199144 Ų14487%0.86578%0.78SS**  trans-163.894.3152.5-113.8162.2-171.1172.50115.1
282V36.5Very low40.3Very low107 Ų107140.7 Ų140.765%0.64878%0.783SS**  trans46.3122.7132.1-175.70000120D280D280-V282 PolarHBondContact OD1-N 3.3Å
283Y39.3Very low40.1Very low207 Ų207146.1 Ų146.181%0.81280%0.796SS**  trans-75.4157.8168-84.2-111.2000114.1
284Y37.4Very low40.5Very low219 Ų219143.4 Ų143.486%0.85979%0.786SS**  trans-134.4130.5154.5-82.5-82000110.2
285D49.5Very low40.2Very low146 Ų146146.9 Ų146.978%0.78179%0.79SS**  trans-117.6139.9168.6-84.1-50.8000109.5
286K42.9Very low40.3Very low174 Ų174144.4 Ų144.476%0.75778%0.784SS**  174.9129.5118.6-96.3-171.2172.7-1380115
287E39.6Very low40.8Very low158 Ų158146.1 Ų146.174%0.73877%0.773SS**  32.7136.8121.5-54.9173.4135.100120.1
288G36.7Very low41.3Very low73 Ų73145.2 Ų145.275%0.75376%0.759SS**  trans-83.5-143.5173.800000114.3
289P58.4Low41.5Very low119 Ų119143.9 Ų143.977%0.77375%0.75SS**  cis-144.5-161.918.944.4-23.5000116.4
290E34.6Very low41.7Very low171 Ų171145.2 Ų145.280%0.79975%0.748SS**  trans80.3120.9149.6-76.7-168.2153.600124.7
291V36.8Very low41.5Very low138 Ų138145.1 Ų145.184%0.83675%0.748SS**  trans70.3133.1132.4-179.80000119.2
292G30Very low41.6Very low67 Ų67140.7 Ų140.769%0.69174%0.737SS**  cis-164.5-170.18.100000116.5
293E43.8Very low41.6Very low186 Ų186142.1 Ų142.187%0.86974%0.737SS**  trans-86.8-160.8-169.2-40.9-169.9138.100113.2
294P57.4Low41.4Very low92 Ų92140.3 Ų140.360%0.59773%0.733SS**  cis-141.6161.6-6.525.8-0.8000118.5
295Y35.7Very low41Very low218 Ų218138.6 Ų138.686%0.85573%0.73SS**  177.4168.3105.3-109.9-82.1000115.1
296M44.3Very low40Very low157 Ų157140.2 Ų140.277%0.77373%0.731SS**  trans-69.2174.1-172.3-56.4-67.8-125.400115.4
297D44.8Very low39.2Very low122 Ų122137 Ų13765%0.65273%0.725SS**  cis-155.8-174.816-14617.3000109.1
298D44.3Very low38.6Very low101 Ų101135.7 Ų135.754%0.5472%0.724SS.*  cis-159.8-176.17.8-162.710.2000112.9
299K43.1Very low38.1Very low163 Ų163139.8 Ų139.871%0.70972%0.723SS**  trans-19.4151.3159.5-68.6160.5-15176.60117.7
300S41Very low36.7Very low98 Ų98139.2 Ų139.269%0.68572%0.722SS**  cis-173.8-170.1-10.162.30000107.6
301N38.4Very low36.3Very low132 Ų132139.4 Ų139.471%0.70672%0.723SS**  cis-159.5156.70.2-117.8-10.8000106.2
302T38.8Very low35.9Very low106 Ų106138.8 Ų138.865%0.6572%0.715SS**  cis88115.846-520000111.7
303E36.7Very low36Very low138 Ų138143.6 Ų143.665%0.64572%0.717SS**  cis-163.6158.112.4-124.9179.8177.500117.1
304K34.9Very low35.3Very low169 Ų169141.5 Ų141.574%0.73571%0.712SS**  trans34.1156.1132.9-74.8169-152.8163.30122.4
305K30.3Very low34Very low182 Ų182144.9 Ų144.979%0.79172%0.723SS**  cis-169.2170.6-2.4162.9178.9173.2-167.10111.8
306K27.7Very low34Very low181 Ų181139.7 Ų139.779%0.78772%0.718SS**  trans-58.8177.7-176.1-45.3176.6177.2-177.10119.9
307T25.9Very low33.9Very low105 Ų105136.8 Ų136.864%0.64471%0.712SS**  trans103.9135131.926.90000122.5
308N27.5Very low33.1Very low132 Ų132139 Ų13971%0.70672%0.718SS**  trans65.7162.2153.2-69.747000118.6
309E26.6Very low32.3Very low158 Ų158139.4 Ų139.474%0.73873%0.728SS**  cis-174171.1-24.9178.5164.5-151.200109.1
310S27.6Very low31.5Very low108 Ų108138.1 Ų138.176%0.75573%0.73SS**  trans74.6117.7161.769.20000122.1
311E27.5Very low30.8Very low174 Ų174143.1 Ų143.181%0.81374%0.735SS**  59.4113126.7-78.7-156.2-165.300125.8
312N28.4Very low30.3Very low125 Ų125142.7 Ų142.767%0.66874%0.737SS**  99.4150109.8-155.5-0.3000120.5
313K30.7Very low29.8Very low168 Ų168145.3 Ų145.373%0.7375%0.745SS**  trans75.1101.6168-57.9-168.6179.51760121.4
314D29.4Very low29.4Very low143 Ų143142.4 Ų142.477%0.76575%0.752SS**  57.5157.6111.5-70.7-45.8000123.4
315I31Very low29Very low162 Ų162137.8 Ų137.883%0.83175%0.753SS**  trans83.1100.2166.2-60.9156.3000116.5
316S34.1Very low29Very low109 Ų109134.6 Ų134.676%0.76276%0.76SS**  trans-72.2157.8149.2-129.60000109.4
317P43.6Very low29Very low97 Ų97129 Ų12963%0.6375%0.754SS**  -154.7-176.753.142.8-21.5000118.3
318Q27.2Very low29.4Very low169 Ų169133.6 Ų133.679%0.7977%0.765SS**  trans63.8125.9144.5-87179-33.900122
319S27.1Very low29.5Very low108 Ų108132 Ų13276%0.75576%0.76SS**  trans74154.3143.885.20000116.7
320N27.1Very low29.6Very low137 Ų137132.7 Ų132.773%0.73376%0.761SS**  cis-148.3-178.7-1.1-131.4-12.7000110.7
321Y26.9Very low30Very low203 Ų203133 Ų13380%0.79676%0.755SS**  trans-27.7148.1166.3-70.4-102.9000116.8
322T27.2Very low30.4Very low123 Ų123131 Ų13176%0.75575%0.749SS**  -176118.6106.4-74.40000113.8
323I29.3Very low31Very low160 Ų160130.2 Ų130.282%0.82175%0.745SS**  trans29126.7138.8-49.5173.9000120.1
324G27.4Very low31.6Very low77 Ų77128.6 Ų128.679%0.79474%0.74SS**  trans105.6144.4139.900000116.6
325G27.6Very low32.2Very low72 Ų72128.8 Ų128.874%0.74274%0.736SS**  cis154.5123.1-7.500000112.8
326A28.8Very low32.5Very low115 Ų115125.6 Ų125.695%0.9573%0.728SS**  trans61.1147.9-173.900000115.1
327G28.7Very low32.4Very low64 Ų64129.6 Ų129.666%0.6673%0.728SS**  cis145.1171.4-2.800000111.3
328K33.6Very low31.8Very low202 Ų202135.8 Ų135.888%0.87874%0.739SS**  trans72.7148.4178.6-56.2-169.8176.3-174.30115.2
329T30.1Very low32.1Very low97 Ų97132.6 Ų132.660%0.59574%0.735SS**  cis-161.1-177.2-11.317.80000108.9
330F28.7Very low32.5Very low174 Ų174130.2 Ų130.276%0.76373%0.728SS**  trans85.1126.8162.5-53.1-79.3000117.1
331D34.9Very low32.9Very low115 Ų115131 Ų13162%0.61573%0.731SS**  cis-163.6154.5-20.1-114.512.4000109.7
332D35.9Very low33.4Very low130 Ų130127.5 Ų127.570%0.69572%0.722SS**  trans43.6145.5139.9-61.3-1.3000122.6
333D41.1Very low33.8Very low109 Ų109130.4 Ų130.458%0.58372%0.719SS**  cis-158.6162.13-137.6-17.2000115.6
334Q44.5Very low34.1Very low135 Ų135130 Ų13063%0.63171%0.713SS**  trans33.6149.9147.2-76.4159.15600122.9
335H42.3Very low34.6Very low147 Ų147133.1 Ų133.168%0.68171%0.712SS**  cis-150.1172.311-98.4-37.2000108.1
336S35.8Very low34.9Very low95 Ų95133.1 Ų133.166%0.66471%0.712SS**  cis-160.2143.112.6230000111.9
337Y31.7Very low35.1Very low193 Ų193138 Ų13876%0.75771%0.712SS**  trans38.2120.9159-62.7-91.3000121.2
338R32Very low35.2Very low226 Ų226138.6 Ų138.685%0.85372%0.718SS**  65.2148.564.1-82.7-163.1171.7-176-1.4114.6
339S33.3Very low35.3Very low103 Ų103134.7 Ų134.772%0.7272%0.716SS**  cis-177.7167.4-14.8490000107.5
340G35.1Very low35.6Very low58 Ų58137.5 Ų137.560%0.59873%0.727SS**  cis-158.2171.88.400000110.8
341L36.7Very low35.8Very low154 Ų154137 Ų13781%0.80673%0.731SS**  68.2143.255.1-78.573.2000113.1
342E37.8Very low35.7Very low128 Ų128138.3 Ų138.360%0.59874%0.738SS**  cis-171.6176.5-12.7-112.7-177.1139.900107.3
343R34.3Very low35.6Very low184 Ų184136.2 Ų136.269%0.69473%0.734SS**  cis-150.71705.1-121.5-176.6-156.1149.425.5109.2
344H35.9Very low35.2Very low151 Ų151139.5 Ų139.570%0.69975%0.746SS**  42.6153.585.5-71.1-106.1000117.6
345D37.2Very low34.5Very low144 Ų144143.4 Ų143.477%0.7776%0.755SS**  cis-143.61622.6-104.4-43.9000108.2
346G34Very low34Very low72 Ų72146 Ų14674%0.74276%0.76SS**  99158.461.900000111.5
347K33.7Very low33.9Very low217 Ų217150.5 Ų150.594%0.94377%0.77SS**  cis-172.8139.9-20.4-175177.7-178.2179.60110.6
348G30.9Very low33.7Very low77 Ų77144.9 Ų144.979%0.79477%0.771SS**  trans98.6160.5172.400000115.6
349S35.6Very low33.7Very low120 Ų120142.1 Ų142.184%0.83977%0.773SS**  cis-156.9177.4-2.757.50000112
350D37.1Very low33.5Very low155 Ų155148.8 Ų148.883%0.82978%0.783SS**  trans-89-178.9-162.2-49.6-92.5000118.8
351I32.9Very low33.5Very low163 Ų163154 Ų15484%0.83679%0.789SS**  trans11288.6157.8-54.5177.6000118.8
352D31.9Very low33.2Very low144 Ų144154 Ų15477%0.7779%0.79SS**  64.3130.5120.5-151.319.7000126.3
353S34.8Very low32.9Very low86 Ų86156.6 Ų156.660%0.60180%0.796SS**  trans91.8141.7143.782.90000124.2
354Q31.3Very low32.8Very low178 Ų178159.4 Ų159.483%0.83281%0.808SS**  trans84.787155.8-49.9-153.436.700123.7
355R31.4Very low32.6Very low217 Ų217163.8 Ų163.882%0.81982%0.818SS**  55.1116.3105.8-176.7175.7-90.4-166.8-2.8122.4
356Y31.8Very low32.3Very low200 Ų200160 Ų16078%0.78481%0.814SS**  trans75.8135147.1-86.7-50.5000124.5
357Q32.1Very low32.2Very low190 Ų190161.9 Ų161.989%0.88882%0.815SS**  trans68.6137.8150.7-74.3-176.9-51.200120.9
358G28.1Very low32.1Very low76 Ų76161.9 Ų161.978%0.78481%0.809SS**  trans153.4103.1167.100000113.6
359D32.8Very low32.4Very low167 Ų167165 Ų16589%0.89381%0.808SS**  trans-64.9153.5167.2-60.6-92.5000111.8
360R28.7Very low32.3Very low243 Ų243167.7 Ų167.792%0.91781%0.806SS**  176.8154.7102.5-164.7158.8-179.5147.8-4.8112.6
361K34.3Very low32.2Very low168 Ų168167.3 Ų167.373%0.7380%0.804SS**  trans-57155.8171-51.5169.9-179.2178.90112
362D31.2Very low32.4Very low155 Ų155166.6 Ų166.683%0.82980%0.802SS**  trans-148.8168.2131.1-122.4-35.9000114.2
363Y31Very low32.5Very low182 Ų182167.3 Ų167.371%0.71481%0.805SS**  trans-96.7155.2-168.9-61.1-103.5000113.6
364Y32.7Very low32.3Very low243 Ų243171.8 Ų171.895%0.95382%0.817SS**  trans-130.4143.4143.8-94.8-81.3000111.3
365R30.8Very low32.4Very low243 Ų243174 Ų17492%0.91782%0.818SS**  trans-146.7131.2-171.7-178.8-174.5-173.9-177.64110.6
366G30.5Very low32.5Very low65 Ų65170.4 Ų170.467%0.6782%0.815SS**  trans100.6151.717100000113.9
367S32.3Very low32.5Very low111 Ų111168.7 Ų168.778%0.77681%0.813SS**  cis-165.1155.9-0.8-109.30000112.8
368R32.3Very low32.5Very low217 Ų217170.2 Ų170.282%0.81981%0.813SS**  trans72.3152.6156.4-75.5-176.71791490.4117.9
369D37.4Very low32.5Very low143 Ų143169.6 Ų169.677%0.76581%0.806SS**  cis-130.5178.82.2-109.5-39.9000113.6
370H33.6Very low32.5Very low175 Ų175167.4 Ų167.481%0.8180%0.804SS**  trans-109.9-162.7-170.5-141.8-154.6000111.7
371L34.3Very low32.6Very low148 Ų148167.7 Ų167.778%0.77581%0.805SS**  trans81.5134.7179.3-45.8168.8000114.8
372D36.5Very low32.4Very low148 Ų148168.6 Ų168.679%0.79181%0.812SS**  cis-153.7163.9-16.8-122.8-16.6000112.5
373N33.6Very low32.3Very low158 Ų158171.8 Ų171.885%0.84581%0.812SS**  trans-109.6116-179.7-131.8-19.9000109.4
374Q31.6Very low32.3Very low181 Ų181169.4 Ų169.485%0.84681%0.812SS**  trans-140.4127.5162.1-161.3125.99.200112.7
375R32.9Very low32.1Very low224 Ų224164.8 Ų164.885%0.84580%0.804SS**  trans-93.3136.5173.4165.6-158-76.3179.4-7.7107.9
376D33.4Very low32.1Very low142 Ų142159.5 Ų159.576%0.75979%0.789SS**  trans-137.7155.1158.4-110.9-47.9000112.2
377H33Very low32.1Very low163 Ų163166.1 Ų166.176%0.75579%0.794SS**  trans-148.8112.6-161.2-179.282000111.6
378Y31.3Very low32Very low223 Ų223167.7 Ų167.788%0.87579%0.794SS**  trans-136.4145.8169.3-84-84.3000110.4
379G29Very low32.2Very low62 Ų62168.5 Ų168.564%0.63980%0.797SS**  trans-144.1-163.2178.100000112.3
380S32.1Very low31.8Very low122 Ų122172.4 Ų172.485%0.85380%0.802SS**  trans80.7104.1-177-40.80000116
381R29.7Very low31.7Very low249 Ų249167.5 Ų167.594%0.9480%0.799SS**  -165.4127.6100.3-103.6170-179.4150.52.2111.9
382E31.9Very low31.6Very low186 Ų186166.4 Ų166.487%0.86980%0.804SS**  trans-89.7152.2162.2-60.1172.6131.400109.5
383R28.7Very low31.4Very low223 Ų223170.2 Ų170.284%0.84281%0.807SS**  trans-173.6135.8134.9-101.3-173.1-170-163.6-1.1110.8
384D30.1Very low31.3Very low131 Ų131169.4 Ų169.470%0.70180%0.803SS**  27.8143.4127.5-38-29.9000118.9
385D29.6Very low31.3Very low147 Ų147171 Ų17179%0.78680%0.801SS**  cis-154-177.524.9-149-23.4000113.4
386Q31.1Very low31.3Very low131 Ų131167.8 Ų167.861%0.61280%0.8SS**  trans-82171.6-171.8-47.2173.50.700115.1
387R28.6Very low31.4Very low205 Ų205168 Ų16877%0.77480%0.801SS**  trans72.5143.2155.3-62.8167.7-162.1-140.53.6115.4
388N30.2Very low31.2Very low143 Ų143168.1 Ų168.177%0.76581%0.807SS**  cis-145.6167.137.9-104.4-55.4000114.8
389R37Very low31.4Very low234 Ų234164.9 Ų164.988%0.88380%0.8SS**  trans-118.9109.5176.9176.4-167-169.4175.15.9109.6
390Y30Very low31.5Very low226 Ų226172 Ų17289%0.88681%0.808SS**  trans-138.4148.5160.4-83.2-77.2000109.1
391G30.3Very low31.4Very low72 Ų72172.6 Ų172.674%0.74280%0.801SS**  trans-146.2162.5173.400000109.8
392S31.9Very low31.3Very low125 Ų125171 Ų17187%0.87480%0.795SS**  trans-130.6151.7170.1-74.10000109.5
393R33Very low31.3Very low227 Ų227172 Ų17286%0.85780%0.799SS**  trans-80.7144.1164.5-64.9169.7170.7152-5.9108.3
394D31.3Very low31.2Very low142 Ų142165 Ų16576%0.75980%0.796SS**  174.7164.6108.7-85.3-27.3000107.8
395R31.9Very low31.4Very low213 Ų213165.1 Ų165.180%0.80481%0.808SS**  cis158.8144.6-23-167.5178.7-168.9173.41.8103.7
396L32.2Very low31.5Very low157 Ų157167.8 Ų167.882%0.82281%0.807SS**  trans80.9153.6179-54.6173.4000116.7
397D35.8Very low31.6Very low146 Ų146169 Ų16978%0.78182%0.818SS**  trans-92.9160.6-167.5-42.1-103.4000111.8
398D30.2Very low31.8Very low166 Ų166168.4 Ų168.489%0.88882%0.815SS**  -164.5170.5120-126.1-36.3000113.1
399Q34.9Very low32.1Very low155 Ų155167.8 Ų167.872%0.72481%0.811SS**  trans-105.5150177.7-61-174.2-0.200113.5
400R30Very low32.1Very low212 Ų212163 Ų16380%0.880%0.803SS**  trans74.4159.6171.4-47.8177.8-174.3-155.3-2.1112.8
401D30Very low32.3Very low135 Ų135158.5 Ų158.572%0.72280%0.795SS**  cis-110.4157.57.4-84.5-56.6000112.2
402R28.5Very low32.6Very low216 Ų216163.3 Ų163.382%0.81580%0.798SS**  cis74.584.745.4-148.2-172.5-158.9-168.86.6113.8
403H31.1Very low32.5Very low206 Ų206167.2 Ų167.295%0.95479%0.793SS**  trans-127.8148.1151-10851.9000109
404G28.4Very low32.4Very low75 Ų75161.4 Ų161.477%0.77378%0.779SS**  trans-162129.1-179.800000111.6
405S33.7Very low32.6Very low134 Ų134166 Ų16694%0.93779%0.786SS**  trans-89.1140.1167.5-61.80000109.1
406R31.4Very low32.5Very low203 Ų203166.2 Ų166.277%0.76679%0.788SS**  trans-104.8140.4178.3-77.1170156.5156.1-10.1110.3
407D32.8Very low32.4Very low158 Ų158162 Ų16285%0.84578%0.783SS**  -128.7133.8126.3-72.5-56.8000106
408R33.4Very low32.2Very low191 Ų191160.5 Ų160.572%0.72178%0.784SS**  cis68.2134.334.8-70-169.2150.8168.5-6.1112.7
409L36.3Very low32.2Very low131 Ų131163.1 Ų163.169%0.68678%0.781SS**  cis-138.9173.7-6.2-66.4-174.7000106.8
410D36.3Very low32.1Very low134 Ų134160.6 Ų160.672%0.71777%0.773SS**  cis-176.3154.3-22.5-91.94.4000104.3
411D33.8Very low32.1Very low131 Ų131158.9 Ų158.970%0.70177%0.766SS**  cis-161.9-177.1-7.2-1677.1000108.7
412Q36.9Very low32.1Very low172 Ų172158.4 Ų158.480%0.80476%0.763SS**  trans-72176.4164.1-60.9179.5-13.900112.3
413R31.3Very low32.4Very low207 Ų207155.7 Ų155.778%0.78177%0.765SS**  trans139156.7152.6-79.9177.3-174.1-89.83.1113.2
414D31.1Very low32.4Very low106 Ų106152.6 Ų152.657%0.56776%0.755SS**  cis-149.5169.4-13.4-127.9-34.6000112.2Y416D414-Y416 HydrophobicContact CB-CD2 4.41Å
415R35.2Very low32.5Very low238 Ų238158.4 Ų158.490%0.89876%0.762SS**  trans-95.3112.5170.7-174.5-170.1-163.5-178.57.5110.8
416Y29.8Very low32.3Very low217 Ų217161.7 Ų161.785%0.85175%0.754SS**  trans-118.6155.5168.1-93.9-85.9000112.1D414D414-Y416 HydrophobicContact CB-CD2 4.41Å
417G29.3Very low32.2Very low70 Ų70159.7 Ų159.772%0.72276%0.758SS**  trans-161.7136.8175.500000113.7
418S31.8Very low32Very low113 Ų113161.6 Ų161.679%0.7975%0.754SS**  trans-153.5135.3165-760000105.1
419R30.8Very low31.9Very low222 Ų222163.7 Ų163.784%0.83876%0.763SS**  53.7135.569.3-69.9-152.8171.6166.4-2.7112.6
420D32.3Very low31.5Very low101 Ų101160.7 Ų160.754%0.5476%0.764SS.*  cis-162.5164.73.4-112.715.8000106.8
421R30Very low31.3Very low177 Ų177159.8 Ų159.867%0.66877%0.768SS**  cis175.4165.9-13.6-177.1-176.381.9-110.7-3.3106.6
422L30.8Very low31.1Very low124 Ų124164 Ų16465%0.64977%0.774SS**  trans75.9155.8-176.1-49.1170.9000111.1
423D33.8Very low30.8Very low159 Ų159162.2 Ų162.285%0.8577%0.77SS**  cis-112.416219.6-72-51.3000117
424D31.7Very low30.8Very low142 Ų142162.9 Ų162.976%0.75977%0.773SS**  trans-76.1140.7164.2-81.2-71.4000111.4
425Q29.3Very low30.9Very low196 Ų196165 Ų16592%0.91678%0.783SS**  -154.3133.3128.2-117164.734.800112.9
426R29.1Very low30.9Very low204 Ų204160.3 Ų160.377%0.7778%0.776SS**  trans-84157161.8-65.2175172.1179.7-2.4108.4
427D30.8Very low31.1Very low160 Ų160156.2 Ų156.286%0.85677%0.769SS**  trans-136.7155.9133.7-132.8-36.1000111.9
428R28.8Very low31.2Very low198 Ų198160 Ų16075%0.74777%0.768SS**  trans-156.398.6-155.4-172.7-156.5-167.7-159.65.9115.5
429Y30Very low31.2Very low235 Ų235164 Ų16492%0.92277%0.766SS**  trans-143.4141.4159.3-74.1-86.9000111.2
430G28.3Very low31.2Very low68 Ų68158.6 Ų158.670%0.70175%0.754SS**  cis149.376-15.700000117.5
431S31.8Very low31.2Very low115 Ų115162.9 Ų162.980%0.80476%0.762SS**  trans-166.2132.2154.7-76.60000107.5
432R30.2Very low31.2Very low219 Ų219165.6 Ų165.683%0.82677%0.774SS**  66.2130.161.3-75.4-169.4-179.6170.90.5112.3
433D31.5Very low31Very low135 Ų135163.4 Ų163.472%0.72278%0.782SS**  cis-117.6165.58.9-70.3-62.2000111.9
434R31.2Very low31.3Very low221 Ų221161.6 Ų161.683%0.83478%0.782SS**  cis89.515131.9-137.6-177.6-166.7-175.32.5114.1
435L33.2Very low31.2Very low150 Ų150166.4 Ų166.479%0.78579%0.789SS**  trans78.4128.7-160.8-47.3169000113.2
436D34.7Very low31.5Very low141 Ų141164.1 Ų164.175%0.75478%0.783SS**  cis-152.9169.8-15-105.5-21.6000112.4
437D34.3Very low31.5Very low130 Ų130166.4 Ų166.470%0.69579%0.792SS**  trans-40.2160.2169.6-83.2-0.8000117
438Q31.2Very low31.7Very low149 Ų149165.8 Ų165.870%0.69679%0.788SS**  cis-156.6153.79.3-114.9161.753.100109
439R31.7Very low31.8Very low198 Ų198162.9 Ų162.975%0.74779%0.787SS**  41.8149.797.5-67.7-174.8173.9-93.24.6116.3
440D31.7Very low31.8Very low109 Ų109159.5 Ų159.558%0.58379%0.785SS**  cis-170.9167.6-2.8-103.8-16.1000107.2
441R32.3Very low32Very low191 Ų191164.4 Ų164.472%0.72179%0.789SS**  cis177.8120-17.1173176.8178-110.72.6111.6
442Y28.9Very low31.9Very low233 Ų233168.6 Ų168.691%0.91479%0.787SS**  trans66.8156.3166.8-78.7-127.6000118.9
443G27.5Very low31.9Very low79 Ų79163.4 Ų163.481%0.81478%0.776SS**  trans149.481.5155.100000117.7
444S38.8Very low31.8Very low121 Ų121167.3 Ų167.385%0.84678%0.781SS**  trans-71.7152.2173.4-450000113.4
445R30.1Very low31.7Very low243 Ų243166.9 Ų166.992%0.91778%0.781SS**  trans-159.4138.4150.5-120.3171.4-171.8168.13.6113.2
446D34.8Very low31.5Very low147 Ų147163.6 Ų163.679%0.78678%0.783SS**  trans-83157.3-177.7-35.2-96.8000112.2
447R30.5Very low31.5Very low252 Ų252162.1 Ų162.195%0.95178%0.784SS**  trans-157.5158.7136.3-114.3165-166.7174.23.1113
448L33.5Very low31.3Very low148 Ų148166.9 Ų166.978%0.77579%0.792SS**  trans-95.2164.9-169.6-74.6156.2000112.1
449D31.2Very low31.4Very low137 Ų137164.9 Ų164.973%0.73379%0.786SS**  trans53126.1152.6-49.9-27.7000117.8
450D30.7Very low31.3Very low163 Ų163165.1 Ų165.187%0.87279%0.787SS**  -152.315276.9-112.6-32.7000114.4
451Q32.1Very low31.4Very low172 Ų172166.7 Ų166.780%0.80480%0.795SS**  trans-114.2133.4164.4-70.4-176.4-15.100109.8
452R29.4Very low31.4Very low202 Ų202164.8 Ų164.876%0.76280%0.799SS**  166.3151.1125.2-93.3171.9178.9-79.2-1.7115.4
453D29.9Very low31.6Very low111 Ų111159.8 Ų159.859%0.59479%0.787SS**  trans33.7134136.3-40-28.6000118.5
454R30.5Very low31.7Very low217 Ų217162 Ų16282%0.81978%0.777SS**  cis174.6132.448-146.8164.2-164.5-142.21112.6
455Y29.6Very low31.2Very low212 Ų212165.8 Ų165.883%0.83177%0.773SS**  trans48.4137.9146.5-79.8-108.8000123.9
456G27.8Very low31.2Very low80 Ų80159 Ų15983%0.82576%0.755SS**  trans-175.1100.4158.900000113.4
457S34.9Very low30.8Very low110 Ų110161.8 Ų161.877%0.76975%0.754SS**  trans-118.1154.4-176.5-46.40000112.6
458R30.4Very low30.7Very low231 Ų231161 Ų16187%0.87275%0.751SS**  trans-163.9143.8157-110.3-174.1178.9140.33.8112.9
459D34Very low30.5Very low106 Ų106157.7 Ų157.757%0.56775%0.753SS**  trans54.4138.9159.3-64.151.1000118.2
460R29.4Very low30.4Very low203 Ų203157.5 Ų157.577%0.76676%0.762SS**  cis-155.4165.5-5.1-100.5176.2-138.3179.58.6107.1
461L33.2Very low30.4Very low143 Ų143160.4 Ų160.475%0.74976%0.76SS**  60127.257.9-51.1-177.9000113.8
462D32.3Very low30.4Very low151 Ų151158 Ų15881%0.80775%0.753SS**  cis-135.4-159.910.1-92.7-47000113.1
463D32.7Very low30.6Very low127 Ų127159 Ų15968%0.67976%0.757SS**  trans-122.1165.7-136.7-164.218.9000117
464Q30.3Very low30.7Very low127 Ų127162 Ų16259%0.59377%0.772SS**  trans68.1121.1154.6-83.7174.38400124.5
465R28.4Very low30.8Very low200 Ų200158.7 Ų158.776%0.75577%0.771SS**  88.4138123.3-80.2179.5-161.4-92.4-1.3124.9
466D29.6Very low31Very low101 Ų101156.7 Ų156.754%0.5477%0.774SS.*  trans80.7120.1136.6-86.9-69.7000122.5
467R27.4Very low31.3Very low205 Ų205161.1 Ų161.177%0.77477%0.774SS**  trans81.7120.9135.9-69.2162.7-165.3-154.9-1.2122.2
468R28.6Very low32Very low236 Ų236160.5 Ų160.589%0.89177%0.767SS**  trans57.5103.3131.5-63.4-174.4-179.9-157.5-0.1118.4
469G27.4Very low32Very low78 Ų78155.2 Ų155.280%0.80476%0.76SS**  87.9127.6115.900000116.7
470S30.4Very low31.9Very low132 Ų132161 Ų16192%0.92377%0.774SS**  trans-133.7120.8167.4-53.10000108.8
471R30.4Very low31.9Very low224 Ų224157 Ų15785%0.84578%0.777SS**  trans-130160.5166.7-155-176.4-160.7171.15.5105.9
472D32.4Very low31.7Very low123 Ų123153.1 Ų153.166%0.65877%0.772SS**  trans71.7108.5176.6-50.7-41.4000112.2
473R32.9Very low31.7Very low221 Ų221151.8 Ų151.883%0.83477%0.774SS**  77.9121.481.8-81178.7170.4173.6-2.5112.7
474L33.1Very low31.6Very low176 Ų176156 Ų15692%0.92178%0.781SS**  trans-131.3149147.9-79.1173.6000107.8
475D32.5Very low31.7Very low147 Ų147155.5 Ų155.579%0.78678%0.782SS**  trans-90.3164.7-171.6-55.2-86.3000112.7
476D33.8Very low31.8Very low169 Ų169156.7 Ų156.790%0.90479%0.787SS**  trans-150.9154.3136.6-119.7-31.4000111.1
477Q32.7Very low31.9Very low174 Ų174158.4 Ų158.481%0.81380%0.795SS**  trans-140-177.9-171.2-114.8-163.938.500109.5
478P49.5Very low32.1Very low97 Ų97155.3 Ų155.363%0.6379%0.794SS**  cis-129.9-166-11.334.5-14.6000112.7
479V31.8Very low32.7Very low120 Ų120152.8 Ų152.873%0.72779%0.792SS**  175.1126.1116.8151.10000113.7
480R30.3Very low32.8Very low228 Ų228160.2 Ų160.286%0.8680%0.798SS**  trans62.2114.4155.1-77.5174-177.3-1800.2123.1
481S31.4Very low33.1Very low118 Ų118162.9 Ų162.983%0.82579%0.787SS**  43.2133.8129.962.30000122
482G28.9Very low33.3Very low62 Ų62160.1 Ų160.164%0.63979%0.789SS**  cis134143.6-7.400000114.7
483S31.6Very low33.5Very low123 Ų123160.5 Ų160.586%0.8679%0.787SS**  trans66.6153.2178.47.40000116.1
484R31.4Very low33.7Very low215 Ų215157 Ų15781%0.81179%0.785SS**  cis-163.2155.8-16.5-129.6-174.9156.71340.6110.2
485D31.5Very low33.9Very low117 Ų117155.2 Ų155.263%0.62678%0.776SS**  trans37.8121.5146.4-54.2-23.5000122.5
486R30.3Very low34Very low224 Ų224158.3 Ų158.385%0.84578%0.778SS**  82.2127.7128.9-82.3-175.3161.6169.9-4.2123.8
487L32.1Very low34Very low137 Ų137162.5 Ų162.572%0.71778%0.781SS**  94.1155.3125.7-78.7175000122.4
488D32Very low33.8Very low140 Ų140157.3 Ų157.375%0.74978%0.775SS**  trans73.3101.9160.1-55.5-20.6000121.1
489E40.2Very low33Very low183 Ų183159.1 Ų159.186%0.85579%0.79SS**  trans-52.2131.9150.2165.7-176.8-143.100111.6
490Y29.4Very low33.4Very low235 Ų235164.1 Ų164.192%0.92280%0.795SS**  trans-148.8152.5145.7-121.9-83.8000111.4
491R37.3Very low33.8Very low187 Ų187159 Ų15971%0.70679%0.785SS**  trans-114.7140.9-174.1162.6-174.1173.8-173.4-0.9109.3
492D33.9Very low34.1Very low166 Ų166163.9 Ų163.989%0.88879%0.786SS**  trans-142.6154.9157.6-117.9-30.3000112.2
493Q37.8Very low34.5Very low132 Ų132168.7 Ų168.762%0.61780%0.795SS**  trans-162.5119.3-163.2171.6-175.33.600109.9
494D37.2Very low35.1Very low147 Ų147168 Ų16879%0.78678%0.781SS**  trans-172.2157.8174.9-97.4-6.4000109.5
495L37Very low35.4Very low139 Ų139166 Ų16673%0.72878%0.775SS**  cis-154.8164.6-11.2-120.3166.3000113
496Y34.8Very low36Very low212 Ų212169.4 Ų169.483%0.83178%0.779SS**  trans-71.2150.9-170.7-77.5-130.5000118
497R32.8Very low36.9Very low256 Ų256164.2 Ų164.297%0.96677%0.768SS**  -178.5142.4118.5-107.6175.9170.9166.7-2.1111.2
498G29.3Very low37.8Very low66 Ų66170.6 Ų170.668%0.6879%0.794SS**  cis153.8137.7-12.400000112.8
499S33.2Very low38.1Very low135 Ų135172.1 Ų172.194%0.94480%0.797SS**  trans-176.2155.5154.2-100.60000113.2
500R39.9Very low38Very low224 Ų224171.5 Ų171.585%0.84579%0.793SS**  trans-132.6165.8176.9-124.8178.8-171.7158.30.9105.6
501D37.9Very low38.4Very low122 Ų122168 Ų16865%0.65279%0.786SS**  cis-161.214736.7-102.5-49.3000107.3
502R37Very low38.5Very low220 Ų220166.9 Ų166.983%0.8379%0.791SS**  72.5117.779.7-165.7-169.1-172.2-174.73116.1
503I38.7Very low38.8Very low163 Ų163166.9 Ų166.984%0.83679%0.785SS**  trans169.2143.4155.4-97.3154.7000107.7
504D42.8Very low38.9Very low107 Ų107169.3 Ų169.357%0.57280%0.796SS**  cis-167.5167-25.3-153.8-10.2000109.7
505Y39.4Very low39Very low174 Ų174170.9 Ų170.968%0.68280%0.797SS**  trans63.4151.1161.6-72.8-56.4000119.9
506R42.9Very low39.1Very low189 Ų189173.3 Ų173.371%0.71380%0.802SS**  cis-154163.5-2.1-158144.4-173.2162.21.9113.7
507D50.5Low39.5Very low114 Ų114170.1 Ų170.161%0.6180%0.8SS**  trans-19.8153.2148.6-21.8-38.9000115.9
508E49.7Very low40.1Very low271 Ų271162.3 Ų162.3100%1.26679%0.785SS**  cis-128.8019-61.8179.6121.400114.1

Retrieved 508 of 508 residues in 557.6 ms (Link to these results)