A0A077ZME3_TRITR Loading...

Metallophos and 5 nucleotid C domain containing p rotein

AlphaFold DB , UniProt , Accession A0A077ZME3, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 550 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M47.7Very low49Very low238 Ų238155.4 Ų155.4100%1.17285%0.849SS**  0113.80-162.3176.5174.400108.1
2K44.3Very low49.3Very low197 Ų197154.7 Ų154.786%0.85784%0.842SS**  trans163.187.1163-94.4172.7-174.7-171.60106.5
3L46.4Very low49.6Very low161 Ų161155 Ų15584%0.84384%0.841SS**  84.1115.486.7-90.9148.8000113
4L46Very low50Low138 Ų138151.6 Ų151.672%0.72383%0.828SS**  trans-55144.3175.9-77.872.1000112.7
5Q53Low50.2Low199 Ų199149.5 Ų149.593%0.9382%0.822SS**  trans-132.5109.7146.3-78.3-175.9-29.700108.8
6R50.6Low50.3Low226 Ų226151.5 Ų151.585%0.85382%0.821SS**  trans-91.1106.4167.4-74-178.5172.7-170.2-2.3107.1
7G53.9Low50.4Low78 Ų78150.2 Ų150.280%0.80482%0.819SS**  trans-91.3114.7169.900000109.9A9G7-A9 PolarHBondContact O-N 3.03Å
8V49.6Very low50.5Low131 Ų131150.5 Ų150.579%0.79482%0.819SS**  trans-76.3113.4170.2173.20000107.4L10V8-L10 PolarHBondContact O-N 2.97Å
9A49.7Very low50.4Low99 Ų99147.1 Ų147.182%0.81881%0.813SS**  trans-77.1111.4175.200000109.6G7 A11G7-A9 PolarHBondContact O-N 3.03Å; A9-A11 PolarHBondContact O-N 2.9Å
10L48Very low50.4Low151 Ų151145.2 Ų145.279%0.79181%0.811SS**  trans-71.4119.4172.1-129.280.9000108.9V8 L12V8-L10 PolarHBondContact O-N 2.97Å; L10-L12 PolarHBondContact O-N 2.71Å
11A49.9Very low50.2Low91 Ų91147 Ų14775%0.75281%0.813SS**  trans-73.7106.3172.200000109.9A9 L13A9-A11 PolarHBondContact O-N 2.9Å; A11-L13 PolarHBondContact O-N 3.39Å
12L52.8Low50.5Low147 Ų147141.1 Ų141.177%0.7779%0.79SS**  trans-80.8107.1166.5-90.4118.9000109L10 T14L10-L12 PolarHBondContact O-N 2.71Å; L12-T14 PolarHBondContact O-N 2.87Å
13L52.4Low51.1Low159 Ų159136.5 Ų136.583%0.83279%0.789SS**  trans-71.999160.6-95.293.6000108.4A11 T15A11-L13 PolarHBondContact O-N 3.39Å; L13-T15 PolarHBondContact O-N 3.04Å
14T56.1Low52Low107 Ų107133.7 Ų133.766%0.65677%0.774SS**  trans-78.999.1163.137.70000109.1L12 F16L12-T14 PolarHBondContact O-N 2.87Å; T14-F16 PolarHBondContact O-N 3.21Å; T14-F16 VanDerWaalsContact O-N 3.14Å
15T52.6Low53.4Low121 Ų121130 Ų13074%0.74276%0.763SS**  trans-66.4101.6162.938.40000109L13 T17L13-T15 PolarHBondContact O-N 3.04Å; T15-T17 PolarHBondContact O-N 3.49Å; T15-T17 VanDerWaalsContact O-N 3.09Å
16F52.2Low55.1Low181 Ų181121.9 Ų121.979%0.79472%0.724SS**  trans-67.697.7163.8-89.6-92.2000108.5T14 L18T14-F16 PolarHBondContact O-N 3.21Å; T14-F16 VanDerWaalsContact O-N 3.14Å; F16-L18 VanDerWaalsContact C-N 3.29Å; F16-L18 PolarHBondContact O-N 3.32Å
17T50.9Low57Low129 Ų129116.3 Ų116.379%0.79171%0.708SS**  trans-7093.7157.144.80000106.9T15 A19T15-T17 PolarHBondContact O-N 3.49Å; T15-T17 VanDerWaalsContact O-N 3.09Å; T17-A19 PolarHBondContact O-N 2.8Å
18L52.4Low58.7Low156 Ų156119.6 Ų119.682%0.81770%0.702SS**  trans-59.695.6160-84.9148000106.5F16 S20F16-L18 VanDerWaalsContact C-N 3.29Å; F16-L18 PolarHBondContact O-N 3.32Å; L18-S20 PolarHBondContact O-N 2.85Å
19A50Low60.9Low85 Ų85117.4 Ų117.470%0.70269%0.686SS**  trans-61107.7159.500000105.2T17 E21T17-A19 PolarHBondContact O-N 2.8Å; A19-E21 PolarHBondContact O-N 3.48Å
20S48.9Very low63.1Low110 Ų110116 Ų11677%0.76966%0.661SS**  trans-60.991.7169.5-61.20000107L18 T22L18-S20 PolarHBondContact O-N 2.85Å; S20-T22 VanDerWaalsContact C-N 3.28Å; S20-T22 PolarHBondContact O-N 3.07Å
21E47.4Very low65.4Low183 Ų183111.5 Ų111.586%0.85564%0.641SS**  trans-56.5103.2160.1-71.4-178.7177.900105A19 A23A19-E21 PolarHBondContact O-N 3.48Å; E21-A23 VanDerWaalsContact C-N 3.29Å; E21-A23 PolarHBondContact O-N 3.47Å
22T54.1Low67.7Low114 Ų114107.2 Ų107.270%0.69961%0.605SS**  trans-60.3100.8170.645.10000105.6S20 L24S20-T22 VanDerWaalsContact C-N 3.28Å; S20-T22 PolarHBondContact O-N 3.07Å; T22-L24 PolarHBondContact O-N 2.87Å
23A56.9Low69.9Low100 Ų100103.8 Ų103.883%0.82658%0.584SS**  trans-54.1106.3174.200000107.5E21E21-A23 VanDerWaalsContact C-N 3.29Å; E21-A23 PolarHBondContact O-N 3.47Å
24L64Low72.1Confident103 Ų10396.3 Ų96.354%0.53955%0.545SS..  trans-61.6136.5171.9-67167.3000107.1T22 Y26T22-L24 PolarHBondContact O-N 2.87Å; L24-Y26 VanDerWaalsContact C-N 3.26Å; L24-Y26 HydrophobicContact CB-CD1 4.49Å; L24-Y26 HydrophobicContact CB-CE1 4.26Å; L24-Y26 HydrophobicContact CD1-CE2 4.28Å; L24-Y26 HydrophobicContact CD2-CE1 4.11Å; L24-Y26 PolarHBondContact O-N 3.32Å
25A75.1Confident74.1Confident59 Ų5991.5 Ų91.549%0.48852%0.515SS..SBendtrans-71-25.7-176.700000112.3
26Y88.5Confident76.3Confident29 Ų2985.7 Ų85.711%0.11448%0.48CS..SBendtrans-92152.6177.563.1-98000112.8L24 Q28 L163 D210 F302 N304 G305L24-Y26 VanDerWaalsContact C-N 3.26Å; L24-Y26 HydrophobicContact CB-CD1 4.49Å; L24-Y26 HydrophobicContact CB-CE1 4.26Å; L24-Y26 HydrophobicContact CD1-CE2 4.28Å; L24-Y26 HydrophobicContact CD2-CE1 4.11Å; L24-Y26 PolarHBondContact O-N 3.32Å; Y26-Q28 PolarHBondContact O-N 2.83Å; Y26-L163 HydrophobicContact CG-CD2 4.38Å; Y26-D210 HydrophobicContact CD1-CB 4.41Å; Y26-D210 WeakPolarHBondContact CD1-OD1 3.44Å; Y26-F302 AromaticContact CD1-CE1 3.59Å; Y26-F302 HydrophobicContact CD1-CE1 3.59Å; Y26-F302 AromaticContact CD1-CZ 3.62Å; Y26-F302 HydrophobicContact CD1-CZ 3.62Å; Y26-F302 HydrophobicContact CD2-CE1 4.04Å; Y26-F302 AromaticContact CE1-CE1 3.94Å; Y26-F302 HydrophobicContact CE1-CE1 3.94Å; Y26-F302 AromaticContact CE1-CZ 3.63Å; Y26-F302 HydrophobicContact CE1-CZ 3.63Å; Y26-F302 HydrophobicContact CE2-CE1 4.38Å; Y26-F302 AromaticContact CG-CE1 3.64Å; Y26-F302 HydrophobicContact CG-CE1 3.64Å; Y26-F302 HydrophobicContact CG-CZ 4.17Å; Y26-N304 VanDerWaalsContact OH-C 3.28Å; Y26-G305 PolarHBondContact OH-N 3.23Å; Y26-G305 VanDerWaalsContact OH-N 3.12Å
27E90.5Very high78.5Confident109 Ų10977.1 Ų77.151%0.50944%0.442SS..PPolyproline II helixtrans-72.2125.9172.7-62.6175.6-116.400109.9D29 K30 Y32E27-D29 PolarHBondContact O-N 3.41Å; E27-K30 HydrophobicContact CB-CB 3.89Å; E27-K30 HydrophobicContact CB-CD 3.94Å; E27-K30 HydrophobicContact CG-CD 4.23Å; E27-K30 WeakPolarHBondContact O-CB 3.38Å; E27-K30 PolarHBondContact O-N 2.72Å; E27-K30 WeakPolarHBondContact OE1-CD 3.47Å; E27-K30 IonicContact OE1-NZ 2.69Å; E27-K30 PolarHBondContact OE1-NZ 3.3Å; E27-Y32 PolarHBondContact N-OH 3.23Å
28Q91.5Very high80.8Confident148 Ų14871 Ų7169%0.69240%0.404SS*.THydrogen-bonded Turntrans-57.6139.6174.8-168.6-177.5-33.500110.2Y26 K30Y26-Q28 PolarHBondContact O-N 2.83Å; Q28-K30 PolarHBondContact O-N 2.69Å
29D94.2Very high83Confident85 Ų8563.6 Ų63.646%0.45537%0.366SS..THydrogen-bonded Turntrans62.510.6177.8-68.3-52.1000116.1E27 R303 N304E27-D29 PolarHBondContact O-N 3.41Å; D29-R303 VanDerWaalsContact CA-NH2 3.26Å; D29-R303 PolarHBondContact O-NH1 3.27Å; D29-R303 PolarHBondContact O-NH2 2.91Å; D29-R303 IonicContact OD1-CZ 3.86Å; D29-R303 IonicContact OD1-NE 3.99Å; D29-R303 IonicContact OD1-NH2 3.03Å; D29-R303 PolarHBondContact OD1-NH2 3.08Å; D29-N304 PolarHBondContact N-OD1 2.96Å; D29-N304 PolarHBondContact OD1-ND2 3.41Å
30K95.9Very high85.4Confident68 Ų6859.7 Ų59.730%0.29633%0.333SS..  trans-86.4136.5164-177.3172.6169.5-172.20109.7E27 Q28 Y32 D162E27-K30 HydrophobicContact CB-CB 3.89Å; E27-K30 HydrophobicContact CB-CD 3.94Å; E27-K30 HydrophobicContact CG-CD 4.23Å; E27-K30 WeakPolarHBondContact O-CB 3.38Å; E27-K30 PolarHBondContact O-N 2.72Å; E27-K30 WeakPolarHBondContact OE1-CD 3.47Å; E27-K30 IonicContact OE1-NZ 2.69Å; E27-K30 PolarHBondContact OE1-NZ 3.3Å; Q28-K30 PolarHBondContact O-N 2.69Å; K30-Y32 HydrophobicContact CB-CD2 4.48Å; K30-Y32 HydrophobicContact CB-CE2 3.85Å; K30-Y32 HydrophobicContact CD-CE1 4.03Å; K30-Y32 HydrophobicContact CD-CE2 3.93Å; K30-Y32 HydrophobicContact CG-CD2 4.22Å; K30-Y32 HydrophobicContact CG-CE2 3.79Å; K30-D162 IonicContact NZ-OD2 2.83Å; K30-D162 PolarHBondContact NZ-OD2 2.82Å
31T97.6Very high87.7Confident58 Ų5854.4 Ų54.436%0.35630%0.296SS..  trans-96.1125.2171.7-60.50000108.9E301 R303T31-E301 HydrophobicContact CG2-CB 3.94Å; T31-E301 HydrophobicContact CG2-CG 3.99Å; T31-R303 PolarHBondContact OG1-NH1 3.01Å
32Y97.9Very high90.1Very high0 Ų045.9 Ų45.90%026%0.256CS..EExtended strand (participates in β ladder)trans-104.6134.1176.6-64-100000109.3E27 K30 Q161 D162 L163 E301 F302E27-Y32 PolarHBondContact N-OH 3.23Å; K30-Y32 HydrophobicContact CB-CD2 4.48Å; K30-Y32 HydrophobicContact CB-CE2 3.85Å; K30-Y32 HydrophobicContact CD-CE1 4.03Å; K30-Y32 HydrophobicContact CD-CE2 3.93Å; K30-Y32 HydrophobicContact CG-CD2 4.22Å; K30-Y32 HydrophobicContact CG-CE2 3.79Å; Y32-Q161 HydrophobicContact CD1-CB 4Å; Y32-Q161 VanDerWaalsContact CD1-OE1 3.25Å; Y32-Q161 HydrophobicContact CE1-CB 4.2Å; Y32-D162 HydrophobicContact CE1-CB 3.9Å; Y32-D162 WeakPolarHBondContact CE1-OD2 3.39Å; Y32-D162 PolarHBondContact OH-OD2 2.93Å; Y32-D162 VanDerWaalsContact OH-OD2 3.1Å; Y32-L163 HydrophobicContact CD1-CD1 4.2Å; Y32-L163 HydrophobicContact CD1-CD2 4.24Å; Y32-L163 HydrophobicContact CD1-CG 3.92Å; Y32-L163 HydrophobicContact CD2-CD1 4.48Å; Y32-L163 HydrophobicContact CD2-CD2 4.15Å; Y32-L163 HydrophobicContact CE1-CD2 4.3Å; Y32-L163 HydrophobicContact CE1-CG 4.31Å; Y32-L163 HydrophobicContact CE2-CD2 4.2Å; Y32-L163 HydrophobicContact CG-CD1 3.91Å; Y32-L163 HydrophobicContact CG-CD2 4.17Å; Y32-L163 HydrophobicContact CG-CG 4.04Å; Y32-E301 CarbonylContact O-C 3.35Å; Y32-E301 WeakPolarHBondContact O-CA 3.22Å; Y32-F302 AromaticContact CD2-CD1 3.92Å; Y32-F302 HydrophobicContact CD2-CD1 3.92Å; Y32-F302 HydrophobicContact CG-CD1 4.49Å; Y32-F302 PolarHBondContact N-O 3.5Å; Y32-F302 PolarHBondContact O-N 3.31Å
33K98.3Very high92.2Very high75 Ų7540.6 Ų40.633%0.32622%0.224SC..EExtended strand (participates in β ladder)trans-99.3116175.8-70.3-178.4172.8-173.10110.3E73 G75 S76 Q161K33-E73 HydrophobicContact CD-CB 4.5Å; K33-E73 IonicContact NZ-OE2 2.87Å; K33-E73 PolarHBondContact NZ-OE2 3.22Å; K33-G75 CarbonylContact O-C 3.53Å; K33-G75 WeakPolarHBondContact O-CA 3.36Å; K33-S76 PolarHBondContact O-N 3.48Å; K33-Q161 PolarHBondContact O-NE2 3.25Å
34I98.4Very high94.1Very high2 Ų235.9 Ų35.91%0.0119%0.185CC..EExtended strand (participates in β ladder)trans-122.9125.2-179.8-55.6-62.5000109R160 L163 I165 F300I34-R160 HydrophobicContact CD1-CB 4.09Å; I34-L163 HydrophobicContact CD1-CD1 4.1Å; I34-L163 HydrophobicContact CG1-CD1 3.97Å; I34-I165 HydrophobicContact CG2-CD1 4.13Å; I34-F300 PolarHBondContact N-O 2.8Å; I34-F300 WeakPolarHBondContact O-CA 3.44Å; I34-F300 WeakPolarHBondContact O-CB 3.28Å; I34-F300 PolarHBondContact O-N 3.28Å
35T98.8Very high95.7Very high6 Ų632 Ų324%0.03716%0.164CC..EExtended strand (participates in β ladder)trans-108.8125.3173.9-60.80000109.3L37 V70 S76 V77 L78 R297 A298 D299T35-L37 HydrophobicContact CG2-CD2 3.93Å; T35-L37 HydrophobicContact CG2-CG 4.28Å; T35-V70 HydrophobicContact CG2-CG2 4.3Å; T35-V70 WeakPolarHBondContact OG1-CG2 3.4Å; T35-S76 PolarHBondContact N-O 2.73Å; T35-V77 CarbonylContact O-C 3.59Å; T35-V77 VanDerWaalsContact O-CA 3.3Å; T35-V77 WeakPolarHBondContact O-CA 3.23Å; T35-L78 PolarHBondContact O-N 2.99Å; T35-R297 HydrophobicContact CG2-CG 3.89Å; T35-A298 CarbonylContact C-O 3.59Å; T35-A298 WeakPolarHBondContact CA-O 3.21Å; T35-D299 WeakPolarHBondContact CB-OD1 3.4Å; T35-D299 WeakPolarHBondContact CG2-OD1 3.24Å; T35-D299 PolarHBondContact OG1-OD1 3.18Å
36V98.9Very high96.8Very high0 Ų029.3 Ų29.30%014%0.141CC..EExtended strand (participates in β ladder)trans-101.4114.7169.7-174.40000108.1L78 L80 I213 M247 V249 A298 F300V36-L78 WeakPolarHBondContact CA-O 3.34Å; V36-L80 HydrophobicContact CG1-CD1 4.07Å; V36-L80 HydrophobicContact CG1-CG 4.38Å; V36-I213 HydrophobicContact CG2-CD1 3.83Å; V36-M247 HydrophobicContact CB-CE 4.04Å; V36-M247 HydrophobicContact CG1-CE 3.7Å; V36-V249 HydrophobicContact CG1-CG2 4.28Å; V36-A298 PolarHBondContact N-O 3.17Å; V36-A298 PolarHBondContact O-N 2.99Å; V36-F300 HydrophobicContact CG2-CD2 4.47Å; V36-F300 HydrophobicContact CG2-CE2 4.34Å
37L99Very high97.3Very high0 Ų030.1 Ų30.10%014%0.144CC..EExtended strand (participates in β ladder)trans-91.5144.5167.4-61.5-176.5000109.2T35 V63 I66 V77 L78 L79 L80 V295 G296 R297T35-L37 HydrophobicContact CG2-CD2 3.93Å; T35-L37 HydrophobicContact CG2-CG 4.28Å; L37-V63 HydrophobicContact CD1-CG1 4.12Å; L37-V63 HydrophobicContact CD1-CG2 4.27Å; L37-I66 HydrophobicContact CD1-CB 4.3Å; L37-I66 HydrophobicContact CD1-CD1 4.25Å; L37-I66 HydrophobicContact CD1-CG2 4.13Å; L37-I66 HydrophobicContact CD2-CD1 4.01Å; L37-I66 HydrophobicContact CD2-CG2 4.11Å; L37-V77 HydrophobicContact CD1-CG1 3.85Å; L37-V77 HydrophobicContact CG-CG1 3.93Å; L37-L78 PolarHBondContact N-O 3.26Å; L37-L79 HydrophobicContact CB-CB 4.38Å; L37-L79 HydrophobicContact CB-CD1 3.59Å; L37-L79 WeakPolarHBondContact O-CA 3.33Å; L37-L80 PolarHBondContact O-N 2.95Å; L37-V295 HydrophobicContact CB-CG1 4.29Å; L37-V295 HydrophobicContact CD2-CG1 4.28Å; L37-G296 CarbonylContact C-O 3.57Å; L37-G296 VanDerWaalsContact CA-O 3.25Å; L37-G296 WeakPolarHBondContact CA-O 3.45Å; L37-R297 HydrophobicContact CD2-CB 3.63Å; L37-R297 HydrophobicContact CD2-CG 3.8Å
38H98.9Very high97.6Very high0 Ų029.2 Ų29.20%014%0.136CC..EExtended strand (participates in β ladder)trans-148.5154.9177.869.596.6000114.9L80 V249 V286 G296 Y312H38-L80 VanDerWaalsContact CA-O 3.23Å; H38-L80 WeakPolarHBondContact CA-O 3.39Å; H38-V249 HydrophobicContact CB-CB 4.35Å; H38-V249 HydrophobicContact CB-CG1 3.47Å; H38-V249 VanDerWaalsContact CB-CG1 3.47Å; H38-V249 HydrophobicContact CB-CG2 3.87Å; H38-V286 VanDerWaalsContact CE1-CG2 3.44Å; H38-V286 WeakPolarHBondContact CE1-CG2 3.18Å; H38-V286 VanDerWaalsContact NE2-CG2 3.29Å; H38-V286 WeakPolarHBondContact NE2-CG2 3.34Å; H38-G296 PolarHBondContact N-O 3.28Å; H38-G296 WeakPolarHBondContact NE2-CA 3.47Å; H38-G296 PolarHBondContact O-N 3.03Å; H38-Y312 PolarHBondContact CE1-OH 2.94Å; H38-Y312 AromaticContact NE2-CE2 3.58Å; H38-Y312 AromaticContact NE2-CZ 3.8Å; H38-Y312 PolarHBondContact NE2-OH 3.05Å; H38-Y312 VanDerWaalsContact NE2-OH 3.1Å
39T98.9Very high97.6Very high2 Ų223.8 Ų23.81%0.01211%0.112CC..EExtended strand (participates in β ladder)trans-137.7173.1167.163.80000109L80 S81 G82 Y109 V295T39-L80 PolarHBondContact N-O 3.37Å; T39-L80 VanDerWaalsContact N-O 3.13Å; T39-S81 CarbonylContact O-C 3.59Å; T39-S81 VanDerWaalsContact O-CA 3.31Å; T39-S81 WeakPolarHBondContact O-CA 3.31Å; T39-G82 PolarHBondContact O-N 2.91Å; T39-Y109 WeakPolarHBondContact CB-OH 3.41Å; T39-Y109 VanDerWaalsContact CG2-OH 3.24Å; T39-Y109 WeakPolarHBondContact CG2-OH 3.36Å; T39-Y109 WeakPolarHBondContact OG1-CE1 3.19Å; T39-Y109 PolarHBondContact OG1-OH 3.36Å; T39-V295 HydrophobicContact CG2-CG2 4.26Å
40N98.8Very high97.4Very high2 Ų227.2 Ų27.21%0.01113%0.125CC..  trans-159.5162.8171.258.8-74.3000109.1H42 G250 G251 A288 H289N40-H42 PolarHBondContact O-N 3.24Å; N40-G250 WeakPolarHBondContact CB-O 3.35Å; N40-G251 WeakPolarHBondContact ND2-CA 3.24Å; N40-A288 WeakPolarHBondContact OD1-CA 3.41Å; N40-A288 PolarHBondContact OD1-N 3.47Å; N40-H289 PolarHBondContact ND2-O 2.99Å
41D98.5Very high97.2Very high0 Ų028 Ų280%013%0.127CC..  trans52.255.2170.8-59.8-114.3000112.8G83 D84 H217 G251 H252 Q254 E290 W291D41-G83 WeakPolarHBondContact CA-O 3.49Å; D41-G83 PolarHBondContact N-O 2.73Å; D41-D84 CarbonylContact C-O 3.59Å; D41-D84 WeakPolarHBondContact CA-O 3.41Å; D41-D84 HydrophobicContact CB-CB 4.45Å; D41-H217 IonicContact OD1-CE1 3.55Å; D41-H217 IonicContact OD2-CE1 2.72Å; D41-G251 WeakPolarHBondContact OD2-CA 3.47Å; D41-H252 WeakPolarHBondContact OD1-CA 3.45Å; D41-H252 PolarHBondContact OD1-N 3.44Å; D41-H252 VanDerWaalsContact OD1-N 3.15Å; D41-H252 PolarHBondContact OD2-N 2.84Å; D41-Q254 VanDerWaalsContact CB-CD 3.48Å; D41-Q254 HydrophobicContact CB-CG 3.41Å; D41-Q254 VanDerWaalsContact CB-CG 3.41Å; D41-Q254 WeakPolarHBondContact OD1-CG 3.49Å; D41-Q254 PolarHBondContact OD1-NE2 2.85Å; D41-E290 HydrophobicContact CB-CB 4.17Å; D41-W291 PolarHBondContact O-N 2.95Å
42H98.3Very high97.1Very high3 Ų326.3 Ų26.31%0.01412%0.12CC..  trans-68.7-34.9-176.6-168.557.9000112.8N40 G44 H45 F46 D84 I85 D100N40-H42 PolarHBondContact O-N 3.24Å; H42-G44 VanDerWaalsContact C-N 3.31Å; H42-G44 PolarHBondContact O-N 3.36Å; H42-H45 PolarHBondContact CE1-O 3.36Å; H42-H45 PolarHBondContact NE2-O 3.43Å; H42-H45 VanDerWaalsContact O-CB 3.31Å; H42-H45 WeakPolarHBondContact O-CB 3.17Å; H42-H45 PolarHBondContact O-N 3.12Å; H42-H45 PolarHBondContact O-ND1 3.03Å; H42-F46 WeakPolarHBondContact NE2-CA 3.45Å; H42-F46 PolarHBondContact NE2-N 3.12Å; H42-D84 PolarHBondContact N-O 3.02Å; H42-I85 HydrophobicContact CB-CD1 3.54Å; H42-D100 IonicContact CD2-OD1 3.93Å; H42-D100 PolarHBondContact CD2-OD1 3.03Å; H42-D100 VanDerWaalsContact CD2-OD1 3.27Å; H42-D100 IonicContact NE2-OD1 3.5Å; H42-D100 PolarHBondContact NE2-OD1 3.05Å
43H97.6Very high97.1Very high4 Ų427.2 Ų27.22%0.01913%0.125CC..THydrogen-bonded Turntrans48.944.9173.7-73.6-58.3000115H45 D84 I85 N86 T87 V89 H117 Q254H43-H45 VanDerWaalsContact C-N 3.27Å; H43-H45 PolarHBondContact O-N 3.25Å; H43-H45 PolarHBondContact O-ND1 3.22Å; H43-D84 IonicContact CE1-OD2 2.64Å; H43-D84 PolarHBondContact N-O 2.79Å; H43-D84 IonicContact NE2-OD2 3.24Å; H43-I85 CarbonylContact C-O 3.52Å; H43-I85 WeakPolarHBondContact CA-O 3.47Å; H43-I85 PolarHBondContact N-O 2.92Å; H43-N86 PolarHBondContact ND1-O 3.12Å; H43-T87 PolarHBondContact ND1-O 2.77Å; H43-V89 PolarHBondContact O-N 3.07Å; H43-H117 AromaticContact CE1-CD2 3.48Å; H43-H117 PolarHBondContact CE1-CD2 3.47Å; H43-H117 VanDerWaalsContact CE1-CD2 3.48Å; H43-Q254 PolarHBondContact CD2-OE1 3.42Å; H43-Q254 PolarHBondContact NE2-NE2 3.14Å
44G97.2Very high97Very high0 Ų024.6 Ų24.60%011%0.113CC..THydrogen-bonded Turntrans75.56.1177.400000115.9H42 F46 I85 V89 S92 D100H42-G44 VanDerWaalsContact C-N 3.31Å; H42-G44 PolarHBondContact O-N 3.36Å; G44-F46 WeakPolarHBondContact O-CD1 3.3Å; G44-F46 PolarHBondContact O-N 3.38Å; G44-I85 PolarHBondContact N-O 2.93Å; G44-V89 VanDerWaalsContact O-CB 3.29Å; G44-V89 WeakPolarHBondContact O-CB 3.42Å; G44-V89 WeakPolarHBondContact O-CG2 3.36Å; G44-S92 WeakPolarHBondContact CA-OG 3.35Å; G44-D100 WeakPolarHBondContact CA-OD1 3.48Å
45H97.5Very high97Very high23 Ų2324.5 Ų24.511%0.10611%0.113CC..  trans-7843.7-175.2-68.779.4000113.3H42 H43 W47 Y54 V89 W291H42-H45 PolarHBondContact CE1-O 3.36Å; H42-H45 PolarHBondContact NE2-O 3.43Å; H42-H45 VanDerWaalsContact O-CB 3.31Å; H42-H45 WeakPolarHBondContact O-CB 3.17Å; H42-H45 PolarHBondContact O-N 3.12Å; H42-H45 PolarHBondContact O-ND1 3.03Å; H43-H45 VanDerWaalsContact C-N 3.27Å; H43-H45 PolarHBondContact O-N 3.25Å; H43-H45 PolarHBondContact O-ND1 3.22Å; H45-W47 PolarHBondContact O-N 2.87Å; H45-Y54 AromaticContact CD2-CE2 3.74Å; H45-V89 HydrophobicContact CB-CG2 4.48Å; H45-W291 HydrophobicContact CB-CB 3.9Å; H45-W291 WeakPolarHBondContact CB-O 3.27Å; H45-W291 AromaticContact CD2-CG 3.9Å; H45-W291 AromaticContact CE1-CD1 3.46Å; H45-W291 VanDerWaalsContact CE1-CD1 3.46Å; H45-W291 AromaticContact CE1-CD2 3.61Å; H45-W291 AromaticContact CE1-CE2 3.88Å; H45-W291 AromaticContact CE1-CG 3.4Å; H45-W291 VanDerWaalsContact CE1-CG 3.4Å; H45-W291 AromaticContact CE1-NE1 3.8Å; H45-W291 AromaticContact CG-CG 3.81Å; H45-W291 AromaticContact ND1-CD1 3.54Å; H45-W291 AromaticContact ND1-CG 3.49Å; H45-W291 AromaticContact NE2-CD2 3.57Å; H45-W291 AromaticContact NE2-CE3 3.78Å; H45-W291 AromaticContact NE2-CG 3.68Å
46F98.3Very high97Very high1 Ų124.2 Ų24.20%0.00411%0.111CC..  trans-61.5-26.2178.167.8-93.9000112.7H42 G44 L56 E91 P99 D100 L349 Q353H42-F46 WeakPolarHBondContact NE2-CA 3.45Å; H42-F46 PolarHBondContact NE2-N 3.12Å; G44-F46 WeakPolarHBondContact O-CD1 3.3Å; G44-F46 PolarHBondContact O-N 3.38Å; F46-L56 HydrophobicContact CB-CD1 3.74Å; F46-L56 HydrophobicContact CB-CG 4.35Å; F46-L56 PolarHBondContact O-N 2.92Å; F46-E91 HydrophobicContact CE1-CB 4.13Å; F46-E91 HydrophobicContact CZ-CB 4Å; F46-P99 HydrophobicContact CD1-CB 3.85Å; F46-P99 HydrophobicContact CD1-CG 3.68Å; F46-P99 HydrophobicContact CD2-CB 3.99Å; F46-P99 HydrophobicContact CE1-CB 4Å; F46-P99 HydrophobicContact CE1-CG 3.57Å; F46-P99 HydrophobicContact CE2-CB 4.12Å; F46-P99 HydrophobicContact CE2-CG 4.49Å; F46-P99 HydrophobicContact CG-CB 3.86Å; F46-P99 HydrophobicContact CG-CG 4.23Å; F46-P99 HydrophobicContact CZ-CB 4.13Å; F46-P99 HydrophobicContact CZ-CG 4.01Å; F46-D100 WeakPolarHBondContact CB-OD1 3.25Å; F46-D100 PolarHBondContact N-OD1 2.85Å; F46-L349 HydrophobicContact CB-CD1 4.25Å; F46-L349 HydrophobicContact CD2-CB 4.1Å; F46-L349 HydrophobicContact CD2-CD1 4.02Å; F46-L349 HydrophobicContact CD2-CD2 4.16Å; F46-L349 HydrophobicContact CD2-CG 4.32Å; F46-L349 HydrophobicContact CE2-CB 4.41Å; F46-Q353 HydrophobicContact CE2-CB 4.18Å
47W97.8Very high97Very high46 Ų4624.4 Ų24.417%0.17411%0.112CC..SBendtrans-109.8153-177.6-157.3-100.6000112.3H45 I346 L349 S350 Q353H45-W47 PolarHBondContact O-N 2.87Å; W47-I346 HydrophobicContact CH2-CD1 3.84Å; W47-I346 HydrophobicContact CH2-CG2 4.18Å; W47-I346 HydrophobicContact CZ2-CD1 4.34Å; W47-I346 HydrophobicContact CZ3-CD1 4.11Å; W47-L349 HydrophobicContact CE3-CB 3.84Å; W47-L349 HydrophobicContact CZ3-CB 3.71Å; W47-S350 WeakPolarHBondContact CH2-OG 3.3Å; W47-Q353 VanDerWaalsContact CB-OE1 3.31Å; W47-Q353 HydrophobicContact CD2-CB 4.17Å; W47-Q353 HydrophobicContact CD2-CG 3.9Å; W47-Q353 HydrophobicContact CE3-CB 4.12Å; W47-Q353 HydrophobicContact CE3-CG 4.37Å; W47-Q353 HydrophobicContact CG-CG 4.09Å; W47-Q353 HydrophobicContact CZ2-CG 4.43Å; W47-Q353 HydrophobicContact CZ3-CB 4.38Å
48R96.9Very high97Very high90 Ų9024.4 Ų24.434%0.3411%0.112SC..  trans-62.7149.9173.364177.9176.8-96.812.5111.5E53 E341R48-E53 VanDerWaalsContact CA-O 3.29Å; R48-E53 WeakPolarHBondContact CA-O 3.46Å; R48-E53 WeakPolarHBondContact CB-O 3.49Å; R48-E341 VanDerWaalsContact CD-OE1 3.31Å; R48-E341 WeakPolarHBondContact CD-OE1 3.29Å; R48-E341 IonicContact CZ-OE1 2.68Å; R48-E341 IonicContact CZ-OE2 3.87Å; R48-E341 IonicContact NE-OE1 3.17Å; R48-E341 IonicContact NH1-OE1 3.2Å; R48-E341 PolarHBondContact NH1-OE1 2.82Å; R48-E341 IonicContact NH1-OE2 3.12Å; R48-E341 PolarHBondContact NH1-OE2 3.45Å; R48-E341 IonicContact NH2-OE2 2.7Å
49N92.1Very high97Very high35 Ų3524.4 Ų24.419%0.18711%0.112CC..  trans-74-177.9171.171.810000112.7Y51 G52 E53 Y54N49-Y51 PolarHBondContact O-N 3.45Å; N49-Y51 WeakPolarHBondContact OD1-CA 3.36Å; N49-Y51 WeakPolarHBondContact OD1-CB 3.32Å; N49-Y51 PolarHBondContact OD1-N 2.97Å; N49-G52 PolarHBondContact O-N 3.02Å; N49-G52 PolarHBondContact OD1-N 3.44Å; N49-E53 PolarHBondContact N-O 3.41Å; N49-E53 PolarHBondContact ND2-OE2 2.79Å; N49-E53 PolarHBondContact OD1-N 2.9Å; N49-Y54 HydrophobicContact CB-CE1 4.44Å; N49-Y54 HydrophobicContact CB-CE2 3.8Å; N49-Y54 VanDerWaalsContact CB-OH 3.24Å; N49-Y54 WeakPolarHBondContact CB-OH 3.39Å; N49-Y54 WeakPolarHBondContact ND2-CE1 3.39Å; N49-Y54 VanDerWaalsContact ND2-CZ 3.35Å; N49-Y54 PolarHBondContact ND2-OH 2.84Å
50E89.1Confident97Very high157 Ų15725.1 Ų25.173%0.73412%0.115SC*.THydrogen-bonded Turntrans-60.4-22177.765.7-169.6-175.200114
51Y91.9Very high97Very high85 Ų8527.2 Ų27.233%0.33313%0.128SC..THydrogen-bonded Turntrans-93.4-1.2177.1-52.2-59.5000113.3N49 K320 R332N49-Y51 PolarHBondContact O-N 3.45Å; N49-Y51 WeakPolarHBondContact OD1-CA 3.36Å; N49-Y51 WeakPolarHBondContact OD1-CB 3.32Å; N49-Y51 PolarHBondContact OD1-N 2.97Å; Y51-K320 WeakPolarHBondContact O-CE 3.39Å; Y51-K320 PolarHBondContact O-NZ 3.39Å; Y51-R332 VanDerWaalsContact CE2-NH2 3.27Å; Y51-R332 VanDerWaalsContact CZ-NH2 3.27Å; Y51-R332 PolarHBondContact OH-NH2 3.02Å
52G95.6Very high97Very high21 Ų2128.3 Ų28.322%0.21613%0.134CC..  trans75.524.2-178.400000114.8N49 N318N49-G52 PolarHBondContact O-N 3.02Å; N49-G52 PolarHBondContact OD1-N 3.44Å; G52-N318 WeakPolarHBondContact O-CB 3.42Å
53E97.5Very high97.1Very high20 Ų2028.2 Ų28.29%0.09313%0.133CC..  trans-87.1151.6175.7-52.4176.4107.500110.3R48 N49 N318 L319 K320R48-E53 VanDerWaalsContact CA-O 3.29Å; R48-E53 WeakPolarHBondContact CA-O 3.46Å; R48-E53 WeakPolarHBondContact CB-O 3.49Å; N49-E53 PolarHBondContact N-O 3.41Å; N49-E53 PolarHBondContact ND2-OE2 2.79Å; N49-E53 PolarHBondContact OD1-N 2.9Å; E53-N318 WeakPolarHBondContact CG-O 3.34Å; E53-L319 HydrophobicContact CB-CD2 4.36Å; E53-K320 HydrophobicContact CG-CB 4.44Å; E53-K320 HydrophobicContact CG-CD 4.38Å; E53-K320 HydrophobicContact CG-CG 4.19Å; E53-K320 PolarHBondContact OE1-N 3.14Å
54Y97.7Very high97.1Very high19 Ų1930.6 Ų30.68%0.07515%0.147CC..  trans47.5-154.6175.949.4-101.9000114.7H45 N49 W291 G292 K293 V317 L319H45-Y54 AromaticContact CD2-CE2 3.74Å; N49-Y54 HydrophobicContact CB-CE1 4.44Å; N49-Y54 HydrophobicContact CB-CE2 3.8Å; N49-Y54 VanDerWaalsContact CB-OH 3.24Å; N49-Y54 WeakPolarHBondContact CB-OH 3.39Å; N49-Y54 WeakPolarHBondContact ND2-CE1 3.39Å; N49-Y54 VanDerWaalsContact ND2-CZ 3.35Å; N49-Y54 PolarHBondContact ND2-OH 2.84Å; Y54-W291 HydrophobicContact CE1-CE3 4.49Å; Y54-G292 WeakPolarHBondContact CB-O 3.42Å; Y54-K293 HydrophobicContact CD1-CG 4.01Å; Y54-K293 HydrophobicContact CE1-CG 4.41Å; Y54-V317 WeakPolarHBondContact CA-O 3.45Å; Y54-V317 PolarHBondContact N-O 2.86Å; Y54-L319 HydrophobicContact CD1-CD2 4.08Å
55G98.3Very high97.2Very high1 Ų132.5 Ų32.51%0.0117%0.166CC..  trans92.8148.1-176.400000113.7A57 A58 Q59G55-A57 PolarHBondContact O-N 2.83Å; G55-A57 VanDerWaalsContact O-N 3.1Å; G55-A58 PolarHBondContact O-N 3.1Å; G55-Q59 PolarHBondContact O-N 3.28Å
56L98.9Very high97.3Very high0 Ų031.8 Ų31.80%016%0.163CC..Hα-helixtrans-64.5-21.3-172.4-68173.8000113.1F46 K60 V107 M345 L349F46-L56 HydrophobicContact CB-CD1 3.74Å; F46-L56 HydrophobicContact CB-CG 4.35Å; F46-L56 PolarHBondContact O-N 2.92Å; L56-K60 VanDerWaalsContact O-CB 3.24Å; L56-K60 WeakPolarHBondContact O-CB 3.49Å; L56-K60 PolarHBondContact O-N 3.18Å; L56-V107 HydrophobicContact CB-CG2 4.48Å; L56-V107 HydrophobicContact CD2-CG2 4.08Å; L56-M345 HydrophobicContact CB-CE 4.12Å; L56-M345 HydrophobicContact CB-CG 4.23Å; L56-M345 HydrophobicContact CB-SD 4.13Å; L56-L349 HydrophobicContact CB-CD1 4.06Å; L56-L349 HydrophobicContact CD1-CD1 4.37Å
57A98.8Very high97.3Very high4 Ų434.9 Ų34.93%0.03318%0.175CC..Hα-helixtrans-69.3-46.9177.900000112.6G55 T61 E341 N342 M345 I346G55-A57 PolarHBondContact O-N 2.83Å; G55-A57 VanDerWaalsContact O-N 3.1Å; A57-T61 PolarHBondContact O-N 3.48Å; A57-T61 PolarHBondContact O-OG1 2.69Å; A57-E341 HydrophobicContact CB-CB 3.93Å; A57-E341 HydrophobicContact CB-CG 4.19Å; A57-N342 VanDerWaalsContact O-CB 3.32Å; A57-N342 WeakPolarHBondContact O-CB 3.45Å; A57-N342 PolarHBondContact O-N 2.93Å; A57-M345 HydrophobicContact CB-CB 4.06Å; A57-M345 HydrophobicContact CB-CG 3.95Å; A57-I346 HydrophobicContact CB-CD1 3.52Å; A57-I346 HydrophobicContact CB-CG1 3.85Å
58A98.9Very high97.3Very high0 Ų040.6 Ų40.60%020%0.201CC..Hα-helixtrans-69.2-42.9172.900000110.5G55 K60 T61 L62 V317 I339G55-A58 PolarHBondContact O-N 3.1Å; A58-K60 VanDerWaalsContact C-N 3.31Å; A58-K60 PolarHBondContact O-N 3.38Å; A58-T61 PolarHBondContact O-N 2.94Å; A58-T61 VanDerWaalsContact O-N 3.15Å; A58-L62 PolarHBondContact O-N 2.98Å; A58-V317 HydrophobicContact CB-CG1 3.61Å; A58-I339 HydrophobicContact CB-CB 4.41Å; A58-I339 HydrophobicContact CB-CG2 4.16Å; A58-I339 WeakPolarHBondContact O-CG2 3.1Å
59Q98.9Very high97.4Very high0 Ų040.3 Ų40.30%020%0.203CC..Hα-helixtrans-56.7-43.1177.4-169.1-174.7-52.200112.5G55 T61 L62 V63 Y109 V295G55-Q59 PolarHBondContact O-N 3.28Å; Q59-T61 PolarHBondContact O-N 2.69Å; Q59-L62 WeakPolarHBondContact O-CB 3.2Å; Q59-L62 PolarHBondContact O-N 3.47Å; Q59-V63 HydrophobicContact CG-CG2 4.33Å; Q59-V63 WeakPolarHBondContact O-CG2 3.33Å; Q59-V63 PolarHBondContact O-N 2.96Å; Q59-Y109 PolarHBondContact NE2-OH 2.84Å; Q59-V295 HydrophobicContact CG-CG2 3.67Å
60K98.9Very high97.7Very high16 Ų1639 Ų397%0.0720%0.196CC..Hα-helixtrans-58.3-48.5176.7174.616317556.60111.7L56 A58 L62 V63 D64 L106 V107 N342 M345L56-K60 VanDerWaalsContact O-CB 3.24Å; L56-K60 WeakPolarHBondContact O-CB 3.49Å; L56-K60 PolarHBondContact O-N 3.18Å; A58-K60 VanDerWaalsContact C-N 3.31Å; A58-K60 PolarHBondContact O-N 3.38Å; K60-L62 VanDerWaalsContact C-N 3.28Å; K60-L62 PolarHBondContact O-N 2.92Å; K60-V63 PolarHBondContact O-N 3.49Å; K60-D64 WeakPolarHBondContact CE-OD2 3.46Å; K60-D64 WeakPolarHBondContact CG-OD2 3.27Å; K60-D64 IonicContact NZ-OD1 3.74Å; K60-D64 IonicContact NZ-OD2 2.91Å; K60-D64 PolarHBondContact NZ-OD2 2.89Å; K60-D64 WeakPolarHBondContact O-CB 3.3Å; K60-D64 VanDerWaalsContact O-CG 3.3Å; K60-D64 PolarHBondContact O-N 3.4Å; K60-L106 HydrophobicContact CD-CD2 4.32Å; K60-L106 HydrophobicContact CD-CG 3.89Å; K60-L106 PolarHBondContact NZ-O 2.83Å; K60-V107 HydrophobicContact CB-CG2 4.16Å; K60-N342 HydrophobicContact CB-CB 4.02Å; K60-N342 HydrophobicContact CD-CB 4.04Å; K60-N342 HydrophobicContact CG-CB 3.98Å; K60-M345 HydrophobicContact CB-CE 3.97Å; K60-M345 HydrophobicContact CD-CB 4.36Å; K60-M345 HydrophobicContact CD-CE 3.77Å; K60-M345 HydrophobicContact CG-CE 4.46Å
61T98.9Very high98.2Very high46 Ų4634.5 Ų34.528%0.28219%0.186SC..Hα-helixtrans-59-43.4178.4-60.80000111.2A57 A58 Q59 G65 I339 A340 N342A57-T61 PolarHBondContact O-N 3.48Å; A57-T61 PolarHBondContact O-OG1 2.69Å; A58-T61 PolarHBondContact O-N 2.94Å; A58-T61 VanDerWaalsContact O-N 3.15Å; Q59-T61 PolarHBondContact O-N 2.69Å; T61-G65 PolarHBondContact O-N 3.02Å; T61-I339 HydrophobicContact CG2-CG2 4.08Å; T61-A340 WeakPolarHBondContact CB-O 3.34Å; T61-A340 VanDerWaalsContact CG2-O 3.32Å; T61-A340 WeakPolarHBondContact CG2-O 3.06Å; T61-A340 PolarHBondContact OG1-O 2.63Å; T61-N342 PolarHBondContact OG1-N 2.85Å
62L98.9Very high98.5Very high24 Ų2434.8 Ų34.813%0.12621%0.206CC..Hα-helixtrans-60.4-52.5176.5174.958.8000111.8A58 Q59 K60 D64 G65 I66 V295 I315 V317 I339A58-L62 PolarHBondContact O-N 2.98Å; Q59-L62 WeakPolarHBondContact O-CB 3.2Å; Q59-L62 PolarHBondContact O-N 3.47Å; K60-L62 VanDerWaalsContact C-N 3.28Å; K60-L62 PolarHBondContact O-N 2.92Å; L62-D64 PolarHBondContact O-N 3.48Å; L62-G65 PolarHBondContact O-N 2.8Å; L62-I66 HydrophobicContact CD1-CD1 3.84Å; L62-I66 HydrophobicContact CD1-CG1 4.24Å; L62-I66 HydrophobicContact CG-CD1 4Å; L62-I66 WeakPolarHBondContact O-CG1 3.48Å; L62-I66 PolarHBondContact O-N 2.83Å; L62-V295 HydrophobicContact CD2-CB 3.85Å; L62-V295 HydrophobicContact CD2-CG2 3.81Å; L62-I315 HydrophobicContact CD1-CD1 4.33Å; L62-I315 HydrophobicContact CD1-CG2 3.95Å; L62-I315 HydrophobicContact CD2-CB 4.13Å; L62-I315 HydrophobicContact CD2-CG2 3.77Å; L62-V317 HydrophobicContact CD2-CG2 4.08Å; L62-I339 HydrophobicContact CB-CD1 4.24Å; L62-I339 HydrophobicContact CB-CG2 4.2Å; L62-I339 HydrophobicContact CD1-CD1 4.43Å; L62-I339 HydrophobicContact CD2-CD1 4.05Å; L62-I339 HydrophobicContact CG-CD1 4.48Å
63V98.9Very high98.6Very high0 Ų039.2 Ų39.20%022%0.221CC..Hα-helixtrans-62-43.2-178.7169.40000111.5L37 Q59 K60 G65 I66 R67 L79 V107L37-V63 HydrophobicContact CD1-CG1 4.12Å; L37-V63 HydrophobicContact CD1-CG2 4.27Å; Q59-V63 HydrophobicContact CG-CG2 4.33Å; Q59-V63 WeakPolarHBondContact O-CG2 3.33Å; Q59-V63 PolarHBondContact O-N 2.96Å; K60-V63 PolarHBondContact O-N 3.49Å; V63-G65 VanDerWaalsContact C-N 3.32Å; V63-G65 PolarHBondContact O-N 3.34Å; V63-I66 PolarHBondContact O-N 3.23Å; V63-R67 WeakPolarHBondContact O-CG 3.46Å; V63-R67 PolarHBondContact O-N 3.26Å; V63-L79 HydrophobicContact CG1-CD2 4.13Å; V63-L79 HydrophobicContact CG2-CD2 4.42Å; V63-V107 HydrophobicContact CB-CG1 4.17Å; V63-V107 HydrophobicContact CG1-CG1 4.16Å; V63-V107 HydrophobicContact CG2-CG1 3.98Å
64D98.9Very high98.6Very high55 Ų5540.7 Ų40.729%0.29424%0.241SC..Hα-helixtrans-64.6-38.4177.7-72.7-18.1000111.5K60 L62 R67 K68K60-D64 WeakPolarHBondContact CE-OD2 3.46Å; K60-D64 WeakPolarHBondContact CG-OD2 3.27Å; K60-D64 IonicContact NZ-OD1 3.74Å; K60-D64 IonicContact NZ-OD2 2.91Å; K60-D64 PolarHBondContact NZ-OD2 2.89Å; K60-D64 WeakPolarHBondContact O-CB 3.3Å; K60-D64 VanDerWaalsContact O-CG 3.3Å; K60-D64 PolarHBondContact O-N 3.4Å; L62-D64 PolarHBondContact O-N 3.48Å; D64-R67 PolarHBondContact O-N 3.03Å; D64-R67 IonicContact OD1-NH1 3.54Å; D64-K68 PolarHBondContact O-N 3.35Å
65G98.8Very high98.6Very high40 Ų4040.2 Ų40.241%0.41224%0.243SC..Hα-helixtrans-60.1-50173.100000112.4T61 L62 V63 R67 K68 E69T61-G65 PolarHBondContact O-N 3.02Å; L62-G65 PolarHBondContact O-N 2.8Å; V63-G65 VanDerWaalsContact C-N 3.32Å; V63-G65 PolarHBondContact O-N 3.34Å; G65-R67 PolarHBondContact O-N 3.41Å; G65-K68 PolarHBondContact O-N 2.98Å; G65-E69 PolarHBondContact O-N 3.48Å
66I98.8Very high98.6Very high7 Ų741.4 Ų41.44%0.03625%0.251CS..Hα-helixtrans-62.8-43178.3-63.7164.1000111L37 L62 V63 K68 E69 V70 I315L37-I66 HydrophobicContact CD1-CB 4.3Å; L37-I66 HydrophobicContact CD1-CD1 4.25Å; L37-I66 HydrophobicContact CD1-CG2 4.13Å; L37-I66 HydrophobicContact CD2-CD1 4.01Å; L37-I66 HydrophobicContact CD2-CG2 4.11Å; L62-I66 HydrophobicContact CD1-CD1 3.84Å; L62-I66 HydrophobicContact CD1-CG1 4.24Å; L62-I66 HydrophobicContact CG-CD1 4Å; L62-I66 WeakPolarHBondContact O-CG1 3.48Å; L62-I66 PolarHBondContact O-N 2.83Å; V63-I66 PolarHBondContact O-N 3.23Å; I66-K68 VanDerWaalsContact C-N 3.29Å; I66-K68 PolarHBondContact O-N 3.46Å; I66-E69 WeakPolarHBondContact O-CB 3.4Å; I66-E69 PolarHBondContact O-N 2.89Å; I66-V70 HydrophobicContact CG2-CG2 3.93Å; I66-V70 WeakPolarHBondContact O-CB 3.15Å; I66-V70 VanDerWaalsContact O-CG2 3.31Å; I66-V70 WeakPolarHBondContact O-CG2 3.42Å; I66-V70 PolarHBondContact O-N 3.34Å; I66-I315 HydrophobicContact CD1-CD1 3.68Å
67R98.7Very high98.6Very high66 Ų6642.2 Ų42.225%0.24926%0.256CS..Hα-helixtrans-58.3-42.6176.7-78.6174.8174.7153.41.5112.4V63 D64 G65 A71 V77 V107 G108V63-R67 WeakPolarHBondContact O-CG 3.46Å; V63-R67 PolarHBondContact O-N 3.26Å; D64-R67 PolarHBondContact O-N 3.03Å; D64-R67 IonicContact OD1-NH1 3.54Å; G65-R67 PolarHBondContact O-N 3.41Å; R67-A71 WeakPolarHBondContact O-CB 3.16Å; R67-A71 PolarHBondContact O-N 2.81Å; R67-V77 HydrophobicContact CG-CB 4.12Å; R67-V77 HydrophobicContact CG-CG1 4.19Å; R67-V77 HydrophobicContact CG-CG2 3.99Å; R67-V107 PolarHBondContact NH1-O 2.94Å; R67-V107 PolarHBondContact NH2-O 3.12Å; R67-G108 PolarHBondContact NH2-O 2.99Å
68K98.7Very high98.6Very high167 Ų16742 Ų4273%0.72625%0.254SS*.Hα-helixtrans-64.7-44.1177.8-175.9-178.4176.6-175.50111.4D64 G65 I66 A72D64-K68 PolarHBondContact O-N 3.35Å; G65-K68 PolarHBondContact O-N 2.98Å; I66-K68 VanDerWaalsContact C-N 3.29Å; I66-K68 PolarHBondContact O-N 3.46Å; K68-A72 WeakPolarHBondContact O-CB 3.23Å; K68-A72 PolarHBondContact O-N 3.23Å
69E98.6Very high98.6Very high84 Ų8442 Ų4239%0.39325%0.254SS..Hα-helixtrans-59.4-55.1175.6-176.4-163.6110.700111.2G65 I66 A71 A72 E73 R297G65-E69 PolarHBondContact O-N 3.48Å; I66-E69 WeakPolarHBondContact O-CB 3.4Å; I66-E69 PolarHBondContact O-N 2.89Å; E69-A71 VanDerWaalsContact C-N 3.33Å; E69-A71 PolarHBondContact O-N 2.95Å; E69-A72 WeakPolarHBondContact O-CB 3.48Å; E69-A72 PolarHBondContact O-N 2.84Å; E69-A72 VanDerWaalsContact O-N 3.12Å; E69-E73 PolarHBondContact O-N 2.77Å; E69-R297 IonicContact OE1-CZ 3.16Å; E69-R297 IonicContact OE1-NH1 2.73Å; E69-R297 PolarHBondContact OE1-NH1 3.16Å; E69-R297 IonicContact OE1-NH2 2.72Å; E69-R297 PolarHBondContact OE1-NH2 3.28Å; E69-R297 IonicContact OE2-NH1 3.54Å
70V98.6Very high98.6Very high6 Ų642 Ų424%0.03625%0.254CS..Hα-helixtrans-60-42.5-179.3170.90000111.4T35 I66 A72 E73 G74 G75 V77T35-V70 HydrophobicContact CG2-CG2 4.3Å; T35-V70 WeakPolarHBondContact OG1-CG2 3.4Å; I66-V70 HydrophobicContact CG2-CG2 3.93Å; I66-V70 WeakPolarHBondContact O-CB 3.15Å; I66-V70 VanDerWaalsContact O-CG2 3.31Å; I66-V70 WeakPolarHBondContact O-CG2 3.42Å; I66-V70 PolarHBondContact O-N 3.34Å; V70-A72 PolarHBondContact O-N 2.93Å; V70-E73 PolarHBondContact O-N 3.39Å; V70-G74 PolarHBondContact O-N 3.42Å; V70-G75 WeakPolarHBondContact O-CA 3.45Å; V70-G75 PolarHBondContact O-N 3.15Å; V70-V77 HydrophobicContact CB-CG2 3.85Å; V70-V77 HydrophobicContact CG1-CG2 3.72Å; V70-V77 HydrophobicContact CG2-CG2 4.09Å
71A98.4Very high98.6Very high64 Ų6441.2 Ų41.253%0.52925%0.251SS..Hα-helixtrans-65.3-37.5177.200000112.6R67 E69 E73 G74R67-A71 WeakPolarHBondContact O-CB 3.16Å; R67-A71 PolarHBondContact O-N 2.81Å; E69-A71 VanDerWaalsContact C-N 3.33Å; E69-A71 PolarHBondContact O-N 2.95Å; A71-E73 PolarHBondContact O-N 2.98Å; A71-G74 PolarHBondContact O-N 3.23Å
72A98.5Very high98.6Very high91 Ų9139 Ų3975%0.75224%0.237SC*.Hα-helixtrans-64.2-26.5176.200000112.4K68 E69 V70 G74K68-A72 WeakPolarHBondContact O-CB 3.23Å; K68-A72 PolarHBondContact O-N 3.23Å; E69-A72 WeakPolarHBondContact O-CB 3.48Å; E69-A72 PolarHBondContact O-N 2.84Å; E69-A72 VanDerWaalsContact O-N 3.12Å; V70-A72 PolarHBondContact O-N 2.93Å; A72-G74 VanDerWaalsContact C-N 3.34Å
73E97.4Very high98.6Very high114 Ų11437.9 Ų37.953%0.53323%0.231SC..THydrogen-bonded Turntrans-89.16.9173.8-66-165.5-167.200114.5K33 E69 V70 A71 G75K33-E73 HydrophobicContact CD-CB 4.5Å; K33-E73 IonicContact NZ-OE2 2.87Å; K33-E73 PolarHBondContact NZ-OE2 3.22Å; E69-E73 PolarHBondContact O-N 2.77Å; V70-E73 PolarHBondContact O-N 3.39Å; A71-E73 PolarHBondContact O-N 2.98Å; E73-G75 VanDerWaalsContact C-N 3.29Å; E73-G75 PolarHBondContact O-N 2.67Å
74G97.5Very high98.5Very high50 Ų5038 Ų3852%0.51523%0.232SC..THydrogen-bonded Turntrans74.517.2-177.300000114.1V70 A71 A72 Q161V70-G74 PolarHBondContact O-N 3.42Å; A71-G74 PolarHBondContact O-N 3.23Å; A72-G74 VanDerWaalsContact C-N 3.34Å; G74-Q161 PolarHBondContact O-NE2 2.87Å
75G98.3Very high98.5Very high10 Ų1035.4 Ų35.410%0.10322%0.218CC..  trans-88.7-179.4177.200000113.9K33 V70 E73K33-G75 CarbonylContact O-C 3.53Å; K33-G75 WeakPolarHBondContact O-CA 3.36Å; V70-G75 WeakPolarHBondContact O-CA 3.45Å; V70-G75 PolarHBondContact O-N 3.15Å; E73-G75 VanDerWaalsContact C-N 3.29Å; E73-G75 PolarHBondContact O-N 2.67Å
76S98.3Very high98.5Very high25 Ų2533.7 Ų33.718%0.17520%0.199CC..EExtended strand (participates in β ladder)trans-140.1147.5175.7-70.70000111.6K33 T35 Q161K33-S76 PolarHBondContact O-N 3.48Å; T35-S76 PolarHBondContact N-O 2.73Å; S76-Q161 VanDerWaalsContact OG-CG 3.27Å; S76-Q161 WeakPolarHBondContact OG-CG 3.47Å; S76-Q161 PolarHBondContact OG-NE2 3.35Å
77V98.8Very high98.2Very high17 Ų1733.7 Ų33.710%0.10320%0.199CC..EExtended strand (participates in β ladder)trans-111.6141.1-175.6178.70000111.3T35 L37 R67 V70 R160T35-V77 CarbonylContact O-C 3.59Å; T35-V77 VanDerWaalsContact O-CA 3.3Å; T35-V77 WeakPolarHBondContact O-CA 3.23Å; L37-V77 HydrophobicContact CD1-CG1 3.85Å; L37-V77 HydrophobicContact CG-CG1 3.93Å; R67-V77 HydrophobicContact CG-CB 4.12Å; R67-V77 HydrophobicContact CG-CG1 4.19Å; R67-V77 HydrophobicContact CG-CG2 3.99Å; V70-V77 HydrophobicContact CB-CG2 3.85Å; V70-V77 HydrophobicContact CG1-CG2 3.72Å; V70-V77 HydrophobicContact CG2-CG2 4.09Å; V77-R160 PolarHBondContact O-NE 3.1Å; V77-R160 PolarHBondContact O-NH2 3.24Å
78L98.6Very high97.8Very high0 Ų031.3 Ų31.30%020%0.195CC..EExtended strand (participates in β ladder)trans-120.8133.1162.2-166.173.8000108.3T35 V36 L37 L80 D110 F158 I165 V167 I213T35-L78 PolarHBondContact O-N 2.99Å; V36-L78 WeakPolarHBondContact CA-O 3.34Å; L37-L78 PolarHBondContact N-O 3.26Å; L78-L80 HydrophobicContact CD2-CD1 3.99Å; L78-L80 HydrophobicContact CD2-CD2 3.89Å; L78-L80 HydrophobicContact CD2-CG 4.06Å; L78-L80 HydrophobicContact CG-CD2 3.92Å; L78-L80 HydrophobicContact CG-CG 4.18Å; L78-D110 WeakPolarHBondContact CA-OD2 3.21Å; L78-D110 HydrophobicContact CD1-CB 3.59Å; L78-D110 HydrophobicContact CG-CB 4.19Å; L78-F158 HydrophobicContact CD1-CB 4.11Å; L78-F158 HydrophobicContact CD1-CD1 3.93Å; L78-F158 HydrophobicContact CD1-CD2 4.02Å; L78-F158 HydrophobicContact CD1-CE1 4.39Å; L78-F158 HydrophobicContact CD1-CE2 4.47Å; L78-F158 HydrophobicContact CD1-CG 3.74Å; L78-I165 HydrophobicContact CD2-CG2 4.36Å; L78-V167 HydrophobicContact CD2-CG2 3.71Å; L78-I213 HydrophobicContact CD2-CD1 4.44Å
79L98.9Very high97.5Very high0 Ų024.1 Ų24.10%017%0.166CC..EExtended strand (participates in β ladder)trans-114.6117177173.661.3000110.8L37 V63 V107 Y109 D110L37-L79 HydrophobicContact CB-CB 4.38Å; L37-L79 HydrophobicContact CB-CD1 3.59Å; L37-L79 WeakPolarHBondContact O-CA 3.33Å; V63-L79 HydrophobicContact CG1-CD2 4.13Å; V63-L79 HydrophobicContact CG2-CD2 4.42Å; L79-V107 HydrophobicContact CD2-CG1 3.59Å; L79-Y109 HydrophobicContact CD1-CD1 4.3Å; L79-Y109 HydrophobicContact CD1-CE1 4Å; L79-Y109 HydrophobicContact CD2-CD1 4.11Å; L79-Y109 HydrophobicContact CD2-CD2 3.76Å; L79-Y109 HydrophobicContact CD2-CE1 4.25Å; L79-Y109 HydrophobicContact CD2-CE2 3.93Å; L79-Y109 HydrophobicContact CD2-CG 3.87Å; L79-Y109 HydrophobicContact CG-CD1 3.72Å; L79-Y109 HydrophobicContact CG-CD2 4.3Å; L79-Y109 HydrophobicContact CG-CE1 3.91Å; L79-Y109 HydrophobicContact CG-CE2 4.48Å; L79-Y109 HydrophobicContact CG-CG 3.93Å; L79-D110 PolarHBondContact N-OD2 3.36Å; L79-D110 WeakPolarHBondContact O-CB 3.35Å; L79-D110 PolarHBondContact O-N 3.33Å
80L98.9Very high97.3Very high0 Ų020.3 Ų20.30%015%0.148CC..EExtended strand (participates in β ladder)trans-116.2150.1-175-57.7-178.3000112.1V36 L37 H38 T39 L78 A111 V167 I213 V249V36-L80 HydrophobicContact CG1-CD1 4.07Å; V36-L80 HydrophobicContact CG1-CG 4.38Å; L37-L80 PolarHBondContact O-N 2.95Å; H38-L80 VanDerWaalsContact CA-O 3.23Å; H38-L80 WeakPolarHBondContact CA-O 3.39Å; T39-L80 PolarHBondContact N-O 3.37Å; T39-L80 VanDerWaalsContact N-O 3.13Å; L78-L80 HydrophobicContact CD2-CD1 3.99Å; L78-L80 HydrophobicContact CD2-CD2 3.89Å; L78-L80 HydrophobicContact CD2-CG 4.06Å; L78-L80 HydrophobicContact CG-CD2 3.92Å; L78-L80 HydrophobicContact CG-CG 4.18Å; L80-A111 WeakPolarHBondContact CA-O 3.5Å; L80-A111 HydrophobicContact CD2-CB 3.9Å; L80-V167 HydrophobicContact CD1-CG1 4.11Å; L80-V167 HydrophobicContact CD1-CG2 4.27Å; L80-V167 HydrophobicContact CD2-CG1 4.05Å; L80-V167 HydrophobicContact CD2-CG2 4.1Å; L80-I213 HydrophobicContact CD1-CG2 3.82Å; L80-V249 HydrophobicContact CB-CG1 4.31Å; L80-V249 HydrophobicContact CB-CG2 4.3Å; L80-V249 HydrophobicContact CD1-CG2 4.05Å
81S98.9Very high97Very high0 Ų020 Ų200%015%0.146CC..EExtended strand (participates in β ladder)trans-115.1133.9168.1-171.70000111T39 G83 A111 M112 A113T39-S81 CarbonylContact O-C 3.59Å; T39-S81 VanDerWaalsContact O-CA 3.31Å; T39-S81 WeakPolarHBondContact O-CA 3.31Å; S81-G83 PolarHBondContact O-N 3.48Å; S81-G83 PolarHBondContact OG-N 3.14Å; S81-A111 PolarHBondContact N-O 3.47Å; S81-M112 CarbonylContact O-C 3.56Å; S81-M112 WeakPolarHBondContact O-CA 3.19Å; S81-A113 PolarHBondContact O-N 3.19Å
82G98.8Very high96.9Very high0 Ų017 Ų170%012%0.121CC..  trans-72.91.6170.800000114.3T39 H217T39-G82 PolarHBondContact O-N 2.91Å; G82-H217 VanDerWaalsContact O-CB 3.27Å; G82-H217 WeakPolarHBondContact O-CB 3.28Å; G82-H217 PolarHBondContact O-ND1 3.35Å
83G98.5Very high96.8Very high0 Ų014.4 Ų14.40%010%0.095CC..SBendtrans99.7-168.2176.100000114.6D41 S81 A113D41-G83 WeakPolarHBondContact CA-O 3.49Å; D41-G83 PolarHBondContact N-O 2.73Å; S81-G83 PolarHBondContact O-N 3.48Å; S81-G83 PolarHBondContact OG-N 3.14Å; G83-A113 WeakPolarHBondContact CA-O 3.32Å
84D98.5Very high96.5Very high1 Ų112.9 Ų12.91%0.0059%0.09CC..  trans54.566.7-175.8-83.11.6000112.9D41 H42 H43 G115 N116 H117 E118 H217D41-D84 CarbonylContact C-O 3.59Å; D41-D84 WeakPolarHBondContact CA-O 3.41Å; D41-D84 HydrophobicContact CB-CB 4.45Å; H42-D84 PolarHBondContact N-O 3.02Å; H43-D84 IonicContact CE1-OD2 2.64Å; H43-D84 PolarHBondContact N-O 2.79Å; H43-D84 IonicContact NE2-OD2 3.24Å; D84-G115 VanDerWaalsContact OD1-CA 3.3Å; D84-G115 WeakPolarHBondContact OD1-CA 3.24Å; D84-N116 PolarHBondContact OD1-N 3.15Å; D84-N116 VanDerWaalsContact OD1-N 3.08Å; D84-H117 WeakPolarHBondContact OD1-CB 3.31Å; D84-H117 IonicContact OD1-CD2 3.61Å; D84-H117 IonicContact OD1-CG 3.52Å; D84-H117 PolarHBondContact OD1-N 3.07Å; D84-H117 IonicContact OD2-CD2 3.04Å; D84-H117 PolarHBondContact OD2-CD2 3.32Å; D84-E118 WeakPolarHBondContact CA-OE1 3.06Å; D84-E118 PolarHBondContact N-OE2 2.9Å; D84-H217 WeakPolarHBondContact CB-CE1 3.43Å; D84-H217 IonicContact OD1-CD2 3.82Å; D84-H217 IonicContact OD1-CE1 3.75Å; D84-H217 IonicContact OD1-NE2 2.7Å; D84-H217 PolarHBondContact OD1-NE2 3.42Å; D84-H217 IonicContact OD2-CD2 2.73Å; D84-H217 IonicContact OD2-CE1 3.85Å; D84-H217 PolarHBondContact OD2-CE1 2.96Å; D84-H217 IonicContact OD2-NE2 2.84Å; D84-H217 PolarHBondContact OD2-NE2 3.11Å
85I98.6Very high96.4Very high1 Ų111 Ų111%0.0057%0.068CC..  trans-85-33.8172.2-56.1-54.2000110.4H42 H43 G44 A97 D100 F101 M104 M112 E118H42-I85 HydrophobicContact CB-CD1 3.54Å; H43-I85 CarbonylContact C-O 3.52Å; H43-I85 WeakPolarHBondContact CA-O 3.47Å; H43-I85 PolarHBondContact N-O 2.92Å; G44-I85 PolarHBondContact N-O 2.93Å; I85-A97 HydrophobicContact CG2-CB 4.43Å; I85-D100 HydrophobicContact CG2-CB 3.49Å; I85-D100 VanDerWaalsContact CG2-CB 3.49Å; I85-F101 HydrophobicContact CB-CE2 4.31Å; I85-F101 HydrophobicContact CB-CZ 4.02Å; I85-F101 HydrophobicContact CG1-CE1 4.45Å; I85-F101 HydrophobicContact CG1-CZ 4.26Å; I85-F101 HydrophobicContact CG2-CD2 4.45Å; I85-F101 HydrophobicContact CG2-CE2 3.99Å; I85-F101 HydrophobicContact CG2-CZ 4.1Å; I85-M104 HydrophobicContact CD1-CE 3.77Å; I85-M104 HydrophobicContact CD1-SD 3.61Å; I85-M104 HydrophobicContact CG1-CE 4.26Å; I85-M104 HydrophobicContact CG1-SD 3.89Å; I85-M104 HydrophobicContact CG2-SD 4.18Å; I85-M112 HydrophobicContact CB-CE 4.26Å; I85-M112 HydrophobicContact CD1-SD 4.18Å; I85-M112 HydrophobicContact CG1-CE 3.47Å; I85-M112 VanDerWaalsContact CG1-CE 3.47Å; I85-M112 HydrophobicContact CG1-SD 3.4Å; I85-M112 WeakPolarHBondContact CG1-SD 3.4Å; I85-E118 PolarHBondContact N-OE1 3.34Å
86N97.8Very high96.4Very high4 Ų413.8 Ų13.82%0.0218%0.08CC..SBendtrans-76.2161.8-176.8-67.5-1.3000113.1H43 A97 H117 E118 Q129H43-N86 PolarHBondContact ND1-O 3.12Å; N86-A97 WeakPolarHBondContact OD1-CB 3.41Å; N86-H117 WeakPolarHBondContact CB-O 3.43Å; N86-E118 PolarHBondContact N-OE1 2.93Å; N86-Q129 VanDerWaalsContact CG-NE2 3.32Å; N86-Q129 PolarHBondContact ND2-NE2 3.23Å; N86-Q129 PolarHBondContact ND2-OE1 2.86Å; N86-Q129 VanDerWaalsContact ND2-OE1 3.14Å; N86-Q129 PolarHBondContact OD1-NE2 2.85Å; N86-Q129 PolarHBondContact OD1-OE1 2.88Å
87T93.1Very high96.4Very high7 Ų712.6 Ų12.64%0.0437%0.072CC..SBendtrans62.7103.7165.1-49.30000114.9H43 D93 D120 P428 F429H43-T87 PolarHBondContact ND1-O 2.77Å; T87-D93 WeakPolarHBondContact CA-OD1 3.42Å; T87-D93 PolarHBondContact N-OD1 2.73Å; T87-D120 WeakPolarHBondContact CB-OD2 3.35Å; T87-D120 VanDerWaalsContact CG2-OD2 3.31Å; T87-D120 WeakPolarHBondContact CG2-OD2 3.44Å; T87-D120 PolarHBondContact OG1-OD2 2.77Å; T87-P428 HydrophobicContact CG2-CB 3.81Å; T87-P428 HydrophobicContact CG2-CG 3.68Å; T87-F429 HydrophobicContact CG2-CD1 3.61Å; T87-F429 HydrophobicContact CG2-CE1 3.51Å; T87-F429 HydrophobicContact CG2-CZ 4.37Å
88G90.5Very high96.3Very high16 Ų1613.7 Ų13.717%0.1658%0.076CC..SBendtrans164.9-48168.500000113.8D93G88-D93 PolarHBondContact N-OD1 2.02Å; G88-D93 PolarHBondContact N-OD2 3.1Å
89V92.8Very high96.3Very high17 Ų1713.7 Ų13.710%0.1038%0.076CC..  trans-97.4118.6175.7176.20000109.4H43 G44 H45 E91 S92 D93H43-V89 PolarHBondContact O-N 3.07Å; G44-V89 VanDerWaalsContact O-CB 3.29Å; G44-V89 WeakPolarHBondContact O-CB 3.42Å; G44-V89 WeakPolarHBondContact O-CG2 3.36Å; H45-V89 HydrophobicContact CB-CG2 4.48Å; V89-E91 HydrophobicContact CG1-CB 4.22Å; V89-E91 WeakPolarHBondContact CG1-OE2 3.44Å; V89-E91 PolarHBondContact O-N 3.39Å; V89-E91 VanDerWaalsContact O-N 3.11Å; V89-S92 WeakPolarHBondContact O-CA 3.12Å; V89-S92 WeakPolarHBondContact O-CB 3.03Å; V89-S92 PolarHBondContact O-N 2.98Å; V89-D93 VanDerWaalsContact O-CG 3.31Å; V89-D93 PolarHBondContact O-N 3Å
90P92.8Very high96.3Very high3 Ų313.7 Ų13.72%0.0198%0.076CC..Hα-helixtrans-58.3-32.6-175.6-28.936.9000114.5S92 D93 L94 L360 K421 L424 K425P90-S92 VanDerWaalsContact C-N 3.27Å; P90-S92 PolarHBondContact O-N 2.91Å; P90-D93 PolarHBondContact O-N 2.9Å; P90-L94 VanDerWaalsContact O-CB 3.31Å; P90-L94 WeakPolarHBondContact O-CB 3.03Å; P90-L94 WeakPolarHBondContact O-CD1 3.46Å; P90-L94 WeakPolarHBondContact O-CG 3.43Å; P90-L94 PolarHBondContact O-N 2.89Å; P90-L360 HydrophobicContact CB-CD1 3.67Å; P90-L360 HydrophobicContact CB-CD2 3.98Å; P90-L360 HydrophobicContact CB-CG 4.5Å; P90-K421 HydrophobicContact CG-CG 4.41Å; P90-L424 HydrophobicContact CB-CB 3.91Å; P90-L424 HydrophobicContact CB-CD1 4.21Å; P90-L424 HydrophobicContact CG-CB 3.48Å; P90-L424 VanDerWaalsContact CG-CB 3.48Å; P90-K425 HydrophobicContact CG-CG 3.97Å
91E93.9Very high96.3Very high0 Ų013.7 Ų13.70%08%0.076CC..Hα-helixtrans-63.1-30.9173.9-6999.1142.800113.9F46 V89 Q95 Q353 L360 K421F46-E91 HydrophobicContact CE1-CB 4.13Å; F46-E91 HydrophobicContact CZ-CB 4Å; V89-E91 HydrophobicContact CG1-CB 4.22Å; V89-E91 WeakPolarHBondContact CG1-OE2 3.44Å; V89-E91 PolarHBondContact O-N 3.39Å; V89-E91 VanDerWaalsContact O-N 3.11Å; E91-Q95 PolarHBondContact O-NE2 3.24Å; E91-Q353 PolarHBondContact OE1-NE2 2.86Å; E91-L360 HydrophobicContact CG-CD1 3.79Å; E91-K421 VanDerWaalsContact CD-NZ 3.33Å; E91-K421 WeakPolarHBondContact OE1-CE 3.47Å; E91-K421 IonicContact OE1-NZ 2.6Å; E91-K421 PolarHBondContact OE1-NZ 2.93Å; E91-K421 WeakPolarHBondContact OE2-CE 3.36Å; E91-K421 IonicContact OE2-NZ 2.9Å; E91-K421 PolarHBondContact OE2-NZ 3.17Å
92S96.5Very high96.3Very high0 Ų018.2 Ų18.20%09%0.093CC..Hα-helixtrans-77.4-49.3172.1154.50000110.1G44 V89 P90 L94 Q95 D96 A97 D100G44-S92 WeakPolarHBondContact CA-OG 3.35Å; V89-S92 WeakPolarHBondContact O-CA 3.12Å; V89-S92 WeakPolarHBondContact O-CB 3.03Å; V89-S92 PolarHBondContact O-N 2.98Å; P90-S92 VanDerWaalsContact C-N 3.27Å; P90-S92 PolarHBondContact O-N 2.91Å; S92-L94 PolarHBondContact O-N 2.8Å; S92-Q95 CarbonylContact O-C 3.59Å; S92-Q95 VanDerWaalsContact O-C 3.23Å; S92-Q95 WeakPolarHBondContact O-CA 3.18Å; S92-Q95 PolarHBondContact O-N 2.94Å; S92-D96 PolarHBondContact O-N 2.85Å; S92-D96 VanDerWaalsContact O-N 3.15Å; S92-A97 PolarHBondContact O-N 2.92Å; S92-A97 WeakPolarHBondContact OG-CA 3.46Å; S92-D100 VanDerWaalsContact CB-OD2 3.31Å; S92-D100 WeakPolarHBondContact CB-OD2 3.36Å; S92-D100 PolarHBondContact OG-OD2 2.85Å; S92-D100 VanDerWaalsContact OG-OD2 3.05Å
93D94.6Very high96.3Very high38 Ų3818.2 Ų18.220%0.2039%0.093CC..Hα-helixtrans-64-39.9-171.3-59-20.7000112T87 G88 V89 P90 Q95 D96T87-D93 WeakPolarHBondContact CA-OD1 3.42Å; T87-D93 PolarHBondContact N-OD1 2.73Å; G88-D93 PolarHBondContact N-OD1 2.02Å; G88-D93 PolarHBondContact N-OD2 3.1Å; V89-D93 VanDerWaalsContact O-CG 3.31Å; V89-D93 PolarHBondContact O-N 3Å; P90-D93 PolarHBondContact O-N 2.9Å; D93-Q95 PolarHBondContact O-N 2.84Å; D93-D96 PolarHBondContact O-N 2.97Å
94L92.7Very high96.3Very high82 Ų8218.3 Ų18.343%0.4299%0.094SC..THydrogen-bonded Turntrans-63.6-9173.4-72171000114.1P90 S92 L360P90-L94 VanDerWaalsContact O-CB 3.31Å; P90-L94 WeakPolarHBondContact O-CB 3.03Å; P90-L94 WeakPolarHBondContact O-CD1 3.46Å; P90-L94 WeakPolarHBondContact O-CG 3.43Å; P90-L94 PolarHBondContact O-N 2.89Å; S92-L94 PolarHBondContact O-N 2.8Å; L94-L360 HydrophobicContact CD1-CD1 4.1Å; L94-L360 HydrophobicContact CD1-CD2 3.85Å; L94-L360 HydrophobicContact CD1-CG 4.01Å
95Q95.7Very high96.4Very high10 Ų1019.9 Ų19.95%0.04710%0.102CC..THydrogen-bonded Turntrans-129.422.3-175.3-57.2-173.395.400111.3E91 S92 D93 A97 E98 F352 K355E91-Q95 PolarHBondContact O-NE2 3.24Å; S92-Q95 CarbonylContact O-C 3.59Å; S92-Q95 VanDerWaalsContact O-C 3.23Å; S92-Q95 WeakPolarHBondContact O-CA 3.18Å; S92-Q95 PolarHBondContact O-N 2.94Å; D93-Q95 PolarHBondContact O-N 2.84Å; Q95-A97 PolarHBondContact O-N 2.86Å; Q95-A97 VanDerWaalsContact O-N 3.12Å; Q95-E98 VanDerWaalsContact O-CB 3.24Å; Q95-E98 WeakPolarHBondContact O-CB 3.3Å; Q95-E98 PolarHBondContact O-N 3.34Å; Q95-F352 PolarHBondContact NE2-O 3Å; Q95-K355 VanDerWaalsContact OE1-CD 3.3Å
96D96.6Very high96.4Very high68 Ų6821.8 Ų21.836%0.36411%0.112SC..THydrogen-bonded Turntrans53.832.4175.7-60.4-41.4000113.3S92 D93 E98 V125 Q129 W132S92-D96 PolarHBondContact O-N 2.85Å; S92-D96 VanDerWaalsContact O-N 3.15Å; D93-D96 PolarHBondContact O-N 2.97Å; D96-E98 PolarHBondContact O-N 2.68Å; D96-E98 VanDerWaalsContact O-N 3.14Å; D96-V125 HydrophobicContact CB-CG1 3.9Å; D96-Q129 PolarHBondContact O-NE2 2.85Å; D96-W132 HydrophobicContact CB-CH2 4.11Å; D96-W132 HydrophobicContact CB-CZ3 4.18Å; D96-W132 WeakPolarHBondContact O-CZ3 3.42Å
97A98Very high96.4Very high1 Ų121.6 Ų21.61%0.00811%0.111CC..THydrogen-bonded Turntrans57.420.3-173.900000115I85 N86 S92 Q95 P99 D100 F101I85-A97 HydrophobicContact CG2-CB 4.43Å; N86-A97 WeakPolarHBondContact OD1-CB 3.41Å; S92-A97 PolarHBondContact O-N 2.92Å; S92-A97 WeakPolarHBondContact OG-CA 3.46Å; Q95-A97 PolarHBondContact O-N 2.86Å; Q95-A97 VanDerWaalsContact O-N 3.12Å; A97-P99 VanDerWaalsContact C-CD 3.49Å; A97-D100 WeakPolarHBondContact CA-OD2 3.4Å; A97-D100 HydrophobicContact CB-CB 4.25Å; A97-D100 WeakPolarHBondContact O-CB 3.4Å; A97-D100 PolarHBondContact O-N 2.88Å; A97-D100 VanDerWaalsContact O-N 3.12Å; A97-F101 HydrophobicContact CB-CD2 4.23Å; A97-F101 HydrophobicContact CB-CE2 4.12Å; A97-F101 WeakPolarHBondContact O-CD2 3.45Å; A97-F101 PolarHBondContact O-N 3.47Å; A97-F101 VanDerWaalsContact O-N 3.14Å
98E98.5Very high96.7Very high40 Ų4022.4 Ų22.419%0.18712%0.121CC..Hα-helixtrans-50.7-47.2172.5-175172.6-166.300113.8Q95 D96 D100 R102 W132 F352Q95-E98 VanDerWaalsContact O-CB 3.24Å; Q95-E98 WeakPolarHBondContact O-CB 3.3Å; Q95-E98 PolarHBondContact O-N 3.34Å; D96-E98 PolarHBondContact O-N 2.68Å; D96-E98 VanDerWaalsContact O-N 3.14Å; E98-D100 VanDerWaalsContact C-N 3.26Å; E98-D100 PolarHBondContact O-N 2.76Å; E98-R102 HydrophobicContact CG-CG 4.3Å; E98-R102 WeakPolarHBondContact O-CB 3.38Å; E98-R102 VanDerWaalsContact O-CG 3.28Å; E98-R102 WeakPolarHBondContact O-CG 3.45Å; E98-R102 PolarHBondContact O-N 2.68Å; E98-R102 VanDerWaalsContact O-N 3.08Å; E98-R102 IonicContact OE1-CZ 3.1Å; E98-R102 IonicContact OE1-NE 2.85Å; E98-R102 PolarHBondContact OE1-NE 3.17Å; E98-R102 IonicContact OE1-NH2 2.78Å; E98-R102 PolarHBondContact OE1-NH2 2.88Å; E98-W132 HydrophobicContact CB-CD2 4.28Å; E98-W132 HydrophobicContact CB-CE3 3.94Å; E98-W132 HydrophobicContact CB-CH2 3.71Å; E98-W132 HydrophobicContact CB-CZ2 4.02Å; E98-W132 HydrophobicContact CB-CZ3 3.67Å; E98-W132 HydrophobicContact CG-CD2 3.96Å; E98-W132 HydrophobicContact CG-CE3 4.13Å; E98-W132 HydrophobicContact CG-CH2 4.14Å; E98-W132 HydrophobicContact CG-CZ2 3.92Å; E98-W132 HydrophobicContact CG-CZ3 4.24Å; E98-F352 HydrophobicContact CB-CE1 4.26Å; E98-F352 HydrophobicContact CG-CE1 3.84Å; E98-F352 HydrophobicContact CG-CZ 4.12Å
99P98.6Very high97.1Very high0 Ų022.2 Ų22.20%012%0.115CC..Hα-helixtrans-59.5-37.6177.419.1-29.8000112.6F46 A97 G103 L349 F352F46-P99 HydrophobicContact CD1-CB 3.85Å; F46-P99 HydrophobicContact CD1-CG 3.68Å; F46-P99 HydrophobicContact CD2-CB 3.99Å; F46-P99 HydrophobicContact CE1-CB 4Å; F46-P99 HydrophobicContact CE1-CG 3.57Å; F46-P99 HydrophobicContact CE2-CB 4.12Å; F46-P99 HydrophobicContact CE2-CG 4.49Å; F46-P99 HydrophobicContact CG-CB 3.86Å; F46-P99 HydrophobicContact CG-CG 4.23Å; F46-P99 HydrophobicContact CZ-CB 4.13Å; F46-P99 HydrophobicContact CZ-CG 4.01Å; A97-P99 VanDerWaalsContact C-CD 3.49Å; P99-G103 PolarHBondContact O-N 3.27Å; P99-L349 HydrophobicContact CB-CD2 3.9Å; P99-L349 VanDerWaalsContact O-CD2 3.25Å; P99-L349 WeakPolarHBondContact O-CD2 3.49Å; P99-F352 HydrophobicContact CB-CB 3.72Å; P99-F352 HydrophobicContact CB-CD1 4.15Å; P99-F352 HydrophobicContact CB-CD2 4.08Å; P99-F352 HydrophobicContact CB-CG 3.74Å; P99-F352 HydrophobicContact CG-CB 4.05Å; P99-F352 HydrophobicContact CG-CD1 4.28Å; P99-F352 HydrophobicContact CG-CG 4.23Å
100D98.8Very high97.4Very high0 Ų022.9 Ų22.90%012%0.118CC..Hα-helixtrans-65.1-55.3-178.2-53.1-94.9000110.8H42 G44 F46 I85 S92 A97 E98 R102 G103 M104H42-D100 IonicContact CD2-OD1 3.93Å; H42-D100 PolarHBondContact CD2-OD1 3.03Å; H42-D100 VanDerWaalsContact CD2-OD1 3.27Å; H42-D100 IonicContact NE2-OD1 3.5Å; H42-D100 PolarHBondContact NE2-OD1 3.05Å; G44-D100 WeakPolarHBondContact CA-OD1 3.48Å; F46-D100 WeakPolarHBondContact CB-OD1 3.25Å; F46-D100 PolarHBondContact N-OD1 2.85Å; I85-D100 HydrophobicContact CG2-CB 3.49Å; I85-D100 VanDerWaalsContact CG2-CB 3.49Å; S92-D100 VanDerWaalsContact CB-OD2 3.31Å; S92-D100 WeakPolarHBondContact CB-OD2 3.36Å; S92-D100 PolarHBondContact OG-OD2 2.85Å; S92-D100 VanDerWaalsContact OG-OD2 3.05Å; A97-D100 WeakPolarHBondContact CA-OD2 3.4Å; A97-D100 HydrophobicContact CB-CB 4.25Å; A97-D100 WeakPolarHBondContact O-CB 3.4Å; A97-D100 PolarHBondContact O-N 2.88Å; A97-D100 VanDerWaalsContact O-N 3.12Å; E98-D100 VanDerWaalsContact C-N 3.26Å; E98-D100 PolarHBondContact O-N 2.76Å; D100-R102 VanDerWaalsContact C-N 3.31Å; D100-R102 PolarHBondContact O-N 2.74Å; D100-G103 CarbonylContact O-C 3.59Å; D100-G103 PolarHBondContact O-N 3.31Å; D100-G103 VanDerWaalsContact O-N 3.14Å; D100-M104 WeakPolarHBondContact O-CB 3.44Å; D100-M104 VanDerWaalsContact O-CG 3.24Å; D100-M104 WeakPolarHBondContact O-CG 3.25Å; D100-M104 PolarHBondContact O-N 2.94Å
101F98.8Very high97.7Very high0 Ų022.7 Ų22.70%012%0.117CC..Hα-helixtrans-62.9-37.2179.2-74.3-75.5000112.5I85 A97 N105 M112 Q129 W132 A133 F135 L137I85-F101 HydrophobicContact CB-CE2 4.31Å; I85-F101 HydrophobicContact CB-CZ 4.02Å; I85-F101 HydrophobicContact CG1-CE1 4.45Å; I85-F101 HydrophobicContact CG1-CZ 4.26Å; I85-F101 HydrophobicContact CG2-CD2 4.45Å; I85-F101 HydrophobicContact CG2-CE2 3.99Å; I85-F101 HydrophobicContact CG2-CZ 4.1Å; A97-F101 HydrophobicContact CB-CD2 4.23Å; A97-F101 HydrophobicContact CB-CE2 4.12Å; A97-F101 WeakPolarHBondContact O-CD2 3.45Å; A97-F101 PolarHBondContact O-N 3.47Å; A97-F101 VanDerWaalsContact O-N 3.14Å; F101-N105 PolarHBondContact O-N 3.42Å; F101-N105 PolarHBondContact O-ND2 2.7Å; F101-M112 HydrophobicContact CE1-SD 3.98Å; F101-M112 HydrophobicContact CZ-CE 4.47Å; F101-M112 HydrophobicContact CZ-SD 4.42Å; F101-Q129 HydrophobicContact CD2-CB 3.85Å; F101-Q129 HydrophobicContact CD2-CG 3.83Å; F101-Q129 HydrophobicContact CE2-CB 3.57Å; F101-Q129 VanDerWaalsContact CE2-CD 3.47Å; F101-Q129 HydrophobicContact CE2-CG 3.53Å; F101-Q129 HydrophobicContact CG-CB 4.48Å; F101-Q129 HydrophobicContact CZ-CB 3.95Å; F101-Q129 HydrophobicContact CZ-CG 4.34Å; F101-W132 HydrophobicContact CB-CB 4.11Å; F101-A133 HydrophobicContact CD1-CB 3.95Å; F101-F135 HydrophobicContact CD1-CZ 4.12Å; F101-L137 HydrophobicContact CE1-CD1 4.26Å; F101-L137 HydrophobicContact CE1-CD2 4.17Å; F101-L137 HydrophobicContact CZ-CD2 4.39Å
102R98.7Very high97.9Very high95 Ų9522.7 Ų22.736%0.35812%0.117SC..Hα-helixtrans-67.2-40.1174.8-72.4-179.1178.8-841.7112.3E98 D100 N105 L106 L348E98-R102 HydrophobicContact CG-CG 4.3Å; E98-R102 WeakPolarHBondContact O-CB 3.38Å; E98-R102 VanDerWaalsContact O-CG 3.28Å; E98-R102 WeakPolarHBondContact O-CG 3.45Å; E98-R102 PolarHBondContact O-N 2.68Å; E98-R102 VanDerWaalsContact O-N 3.08Å; E98-R102 IonicContact OE1-CZ 3.1Å; E98-R102 IonicContact OE1-NE 2.85Å; E98-R102 PolarHBondContact OE1-NE 3.17Å; E98-R102 IonicContact OE1-NH2 2.78Å; E98-R102 PolarHBondContact OE1-NH2 2.88Å; D100-R102 VanDerWaalsContact C-N 3.31Å; D100-R102 PolarHBondContact O-N 2.74Å; R102-N105 WeakPolarHBondContact O-CB 3.19Å; R102-N105 PolarHBondContact O-N 2.98Å; R102-L106 PolarHBondContact O-N 3.31Å; R102-L348 HydrophobicContact CB-CD2 4.45Å
103G98.9Very high98Very high0 Ų022.7 Ų22.70%012%0.117CC..Hα-helixtrans-65.2-47.2174.200000111.2P99 D100 N105 L106 V107 M345P99-G103 PolarHBondContact O-N 3.27Å; D100-G103 CarbonylContact O-C 3.59Å; D100-G103 PolarHBondContact O-N 3.31Å; D100-G103 VanDerWaalsContact O-N 3.14Å; G103-N105 VanDerWaalsContact C-N 3.26Å; G103-N105 PolarHBondContact O-N 2.85Å; G103-L106 CarbonylContact O-C 3.38Å; G103-L106 WeakPolarHBondContact O-CA 3.47Å; G103-L106 WeakPolarHBondContact O-CB 3.32Å; G103-L106 PolarHBondContact O-N 3.07Å; G103-V107 PolarHBondContact O-N 3.13Å; G103-M345 WeakPolarHBondContact O-CE 3.32Å
104M98.9Very high98.2Very high1 Ų120.9 Ų20.91%0.00511%0.107CC..Hα-helixtrans-56.9-38.2176-71176.578.600112.3I85 D100 L106 V107 G108 Y109 M112 F135I85-M104 HydrophobicContact CD1-CE 3.77Å; I85-M104 HydrophobicContact CD1-SD 3.61Å; I85-M104 HydrophobicContact CG1-CE 4.26Å; I85-M104 HydrophobicContact CG1-SD 3.89Å; I85-M104 HydrophobicContact CG2-SD 4.18Å; D100-M104 WeakPolarHBondContact O-CB 3.44Å; D100-M104 VanDerWaalsContact O-CG 3.24Å; D100-M104 WeakPolarHBondContact O-CG 3.25Å; D100-M104 PolarHBondContact O-N 2.94Å; M104-L106 VanDerWaalsContact C-N 3.29Å; M104-L106 PolarHBondContact O-N 2.96Å; M104-V107 PolarHBondContact O-N 3.02Å; M104-G108 PolarHBondContact O-N 2.63Å; M104-Y109 HydrophobicContact CB-CD2 3.65Å; M104-Y109 HydrophobicContact CB-CE2 4.07Å; M104-Y109 HydrophobicContact CB-CG 4.36Å; M104-Y109 HydrophobicContact CE-CD1 3.79Å; M104-Y109 HydrophobicContact CE-CD2 3.92Å; M104-Y109 HydrophobicContact CE-CE1 3.89Å; M104-Y109 HydrophobicContact CE-CE2 4.01Å; M104-Y109 HydrophobicContact CE-CG 3.79Å; M104-Y109 HydrophobicContact CG-CD2 3.91Å; M104-Y109 HydrophobicContact CG-CE2 3.83Å; M104-Y109 WeakPolarHBondContact O-CD2 3.44Å; M104-Y109 PolarHBondContact O-N 2.7Å; M104-M112 HydrophobicContact CE-SD 4.42Å; M104-F135 HydrophobicContact CB-CE1 3.76Å; M104-F135 HydrophobicContact CB-CZ 3.82Å; M104-F135 HydrophobicContact CE-CE2 4.09Å; M104-F135 HydrophobicContact CE-CZ 3.69Å; M104-F135 HydrophobicContact SD-CZ 4.08Å
105N98.9Very high98.5Very high34 Ų3417 Ų1718%0.1829%0.087CC..Hα-helixtrans-59.3-39.6171.6-69.8-29.7000113F101 R102 G103 G108 W132 K134 F135F101-N105 PolarHBondContact O-N 3.42Å; F101-N105 PolarHBondContact O-ND2 2.7Å; R102-N105 WeakPolarHBondContact O-CB 3.19Å; R102-N105 PolarHBondContact O-N 2.98Å; G103-N105 VanDerWaalsContact C-N 3.26Å; G103-N105 PolarHBondContact O-N 2.85Å; N105-G108 WeakPolarHBondContact O-CA 3.35Å; N105-G108 PolarHBondContact O-N 2.96Å; N105-W132 PolarHBondContact ND2-O 2.99Å; N105-K134 HydrophobicContact CB-CD 4.37Å; N105-K134 WeakPolarHBondContact OD1-CB 3.4Å; N105-K134 PolarHBondContact OD1-N 2.87Å; N105-F135 WeakPolarHBondContact OD1-CE1 3.42Å
106L98.7Very high98.5Very high41 Ų4116.7 Ų16.722%0.2159%0.085CC..Hα-helixtrans-79.4-28.4-178.5-174.560.7000112.6K60 R102 G103 M104 G108 Q344 M345 L348K60-L106 HydrophobicContact CD-CD2 4.32Å; K60-L106 HydrophobicContact CD-CG 3.89Å; K60-L106 PolarHBondContact NZ-O 2.83Å; R102-L106 PolarHBondContact O-N 3.31Å; G103-L106 CarbonylContact O-C 3.38Å; G103-L106 WeakPolarHBondContact O-CA 3.47Å; G103-L106 WeakPolarHBondContact O-CB 3.32Å; G103-L106 PolarHBondContact O-N 3.07Å; M104-L106 VanDerWaalsContact C-N 3.29Å; M104-L106 PolarHBondContact O-N 2.96Å; L106-G108 VanDerWaalsContact C-N 3.26Å; L106-Q344 HydrophobicContact CD2-CG 4.03Å; L106-M345 HydrophobicContact CB-CE 3.8Å; L106-M345 HydrophobicContact CB-SD 4.41Å; L106-M345 HydrophobicContact CD2-CB 4.33Å; L106-M345 HydrophobicContact CD2-CE 3.96Å; L106-M345 HydrophobicContact CD2-SD 4.01Å; L106-M345 HydrophobicContact CG-CE 3.97Å; L106-L348 HydrophobicContact CB-CD2 4.21Å; L106-L348 HydrophobicContact CD2-CD2 3.82Å
107V98.9Very high98.5Very high0 Ų014.2 Ų14.20%07%0.072CC..Hα-helixtrans-65.5-35.9163.6-179.80000109.7L56 K60 V63 R67 L79 G103 M104 Y109 M345L56-V107 HydrophobicContact CB-CG2 4.48Å; L56-V107 HydrophobicContact CD2-CG2 4.08Å; K60-V107 HydrophobicContact CB-CG2 4.16Å; V63-V107 HydrophobicContact CB-CG1 4.17Å; V63-V107 HydrophobicContact CG1-CG1 4.16Å; V63-V107 HydrophobicContact CG2-CG1 3.98Å; R67-V107 PolarHBondContact NH1-O 2.94Å; R67-V107 PolarHBondContact NH2-O 3.12Å; L79-V107 HydrophobicContact CD2-CG1 3.59Å; G103-V107 PolarHBondContact O-N 3.13Å; M104-V107 PolarHBondContact O-N 3.02Å; V107-Y109 HydrophobicContact CB-CD2 4.12Å; V107-Y109 HydrophobicContact CB-CE2 4.06Å; V107-Y109 HydrophobicContact CG1-CD2 4.18Å; V107-Y109 HydrophobicContact CG1-CE2 3.91Å; V107-M345 HydrophobicContact CG2-CE 3.69Å
108G98.6Very high98.5Very high24 Ų2414.3 Ų14.325%0.2477%0.072CC..THydrogen-bonded Turntrans89.649.1177.500000112.8R67 M104 N105 L106R67-G108 PolarHBondContact NH2-O 2.99Å; M104-G108 PolarHBondContact O-N 2.63Å; N105-G108 WeakPolarHBondContact O-CA 3.35Å; N105-G108 PolarHBondContact O-N 2.96Å; L106-G108 VanDerWaalsContact C-N 3.26Å
109Y98.9Very high98.3Very high13 Ų1312.5 Ų12.55%0.0516%0.063CC..  trans-59.6144.9169.4-80.6-101.8000111.2T39 Q59 L79 M104 V107 F135T39-Y109 WeakPolarHBondContact CB-OH 3.41Å; T39-Y109 VanDerWaalsContact CG2-OH 3.24Å; T39-Y109 WeakPolarHBondContact CG2-OH 3.36Å; T39-Y109 WeakPolarHBondContact OG1-CE1 3.19Å; T39-Y109 PolarHBondContact OG1-OH 3.36Å; Q59-Y109 PolarHBondContact NE2-OH 2.84Å; L79-Y109 HydrophobicContact CD1-CD1 4.3Å; L79-Y109 HydrophobicContact CD1-CE1 4Å; L79-Y109 HydrophobicContact CD2-CD1 4.11Å; L79-Y109 HydrophobicContact CD2-CD2 3.76Å; L79-Y109 HydrophobicContact CD2-CE1 4.25Å; L79-Y109 HydrophobicContact CD2-CE2 3.93Å; L79-Y109 HydrophobicContact CD2-CG 3.87Å; L79-Y109 HydrophobicContact CG-CD1 3.72Å; L79-Y109 HydrophobicContact CG-CD2 4.3Å; L79-Y109 HydrophobicContact CG-CE1 3.91Å; L79-Y109 HydrophobicContact CG-CE2 4.48Å; L79-Y109 HydrophobicContact CG-CG 3.93Å; M104-Y109 HydrophobicContact CB-CD2 3.65Å; M104-Y109 HydrophobicContact CB-CE2 4.07Å; M104-Y109 HydrophobicContact CB-CG 4.36Å; M104-Y109 HydrophobicContact CE-CD1 3.79Å; M104-Y109 HydrophobicContact CE-CD2 3.92Å; M104-Y109 HydrophobicContact CE-CE1 3.89Å; M104-Y109 HydrophobicContact CE-CE2 4.01Å; M104-Y109 HydrophobicContact CE-CG 3.79Å; M104-Y109 HydrophobicContact CG-CD2 3.91Å; M104-Y109 HydrophobicContact CG-CE2 3.83Å; M104-Y109 WeakPolarHBondContact O-CD2 3.44Å; M104-Y109 PolarHBondContact O-N 2.7Å; V107-Y109 HydrophobicContact CB-CD2 4.12Å; V107-Y109 HydrophobicContact CB-CE2 4.06Å; V107-Y109 HydrophobicContact CG1-CD2 4.18Å; V107-Y109 HydrophobicContact CG1-CE2 3.91Å; Y109-F135 WeakPolarHBondContact O-CB 3.37Å
110D98.9Very high98Very high30 Ų3013.2 Ų13.216%0.167%0.067CC..  trans-97.5-35.1179.4-74.5-72000112.5L78 L79 F135 P136 F158 R160L78-D110 WeakPolarHBondContact CA-OD2 3.21Å; L78-D110 HydrophobicContact CD1-CB 3.59Å; L78-D110 HydrophobicContact CG-CB 4.19Å; L79-D110 PolarHBondContact N-OD2 3.36Å; L79-D110 WeakPolarHBondContact O-CB 3.35Å; L79-D110 PolarHBondContact O-N 3.33Å; D110-F135 WeakPolarHBondContact O-CB 3.38Å; D110-P136 VanDerWaalsContact O-CD 3.3Å; D110-P136 WeakPolarHBondContact O-CD 3.33Å; D110-F158 HydrophobicContact CB-CD1 4.41Å; D110-F158 HydrophobicContact CB-CE1 3.83Å; D110-F158 HydrophobicContact CB-CZ 4.17Å; D110-F158 WeakPolarHBondContact O-CE1 3.43Å; D110-F158 VanDerWaalsContact O-CZ 3.24Å; D110-F158 WeakPolarHBondContact O-CZ 3.47Å; D110-R160 IonicContact OD1-CZ 2.94Å; D110-R160 IonicContact OD1-NH2 3.02Å; D110-R160 PolarHBondContact OD1-NH2 2.98Å; D110-R160 IonicContact OD2-NH2 2.73Å; D110-R160 PolarHBondContact OD2-NH2 2.86Å
111A98.9Very high97.7Very high0 Ų015.9 Ų15.90%08%0.081CC..EExtended strand (participates in β ladder)trans-160.7163.1172.600000111.4L80 S81 P136 L138 F158 V167L80-A111 WeakPolarHBondContact CA-O 3.5Å; L80-A111 HydrophobicContact CD2-CB 3.9Å; S81-A111 PolarHBondContact N-O 3.47Å; A111-P136 HydrophobicContact CB-CG 4.08Å; A111-L138 HydrophobicContact CB-CD1 3.78Å; A111-L138 HydrophobicContact CB-CG 4.46Å; A111-F158 HydrophobicContact CB-CE2 4.44Å; A111-F158 HydrophobicContact CB-CZ 4.06Å; A111-V167 HydrophobicContact CB-CG1 4.41Å
112M98.8Very high97.4Very high0 Ų018.2 Ų18.20%010%0.097CC..EExtended strand (participates in β ladder)trans-138140.8176.4163.5-179.6161.800109.7S81 I85 F101 M104 E118 F135 P136 L137 L138S81-M112 CarbonylContact O-C 3.56Å; S81-M112 WeakPolarHBondContact O-CA 3.19Å; I85-M112 HydrophobicContact CB-CE 4.26Å; I85-M112 HydrophobicContact CD1-SD 4.18Å; I85-M112 HydrophobicContact CG1-CE 3.47Å; I85-M112 VanDerWaalsContact CG1-CE 3.47Å; I85-M112 HydrophobicContact CG1-SD 3.4Å; I85-M112 WeakPolarHBondContact CG1-SD 3.4Å; F101-M112 HydrophobicContact CE1-SD 3.98Å; F101-M112 HydrophobicContact CZ-CE 4.47Å; F101-M112 HydrophobicContact CZ-SD 4.42Å; M104-M112 HydrophobicContact CE-SD 4.42Å; M112-E118 VanDerWaalsContact CE-CD 3.46Å; M112-E118 HydrophobicContact CE-CG 3.96Å; M112-E118 WeakPolarHBondContact CE-OE2 3.49Å; M112-F135 HydrophobicContact CB-CD2 4.18Å; M112-F135 HydrophobicContact CB-CE2 3.82Å; M112-F135 HydrophobicContact SD-CE2 4.45Å; M112-P136 PolarHBondContact N-O 3.09Å; M112-P136 VanDerWaalsContact N-O 3.09Å; M112-L137 CarbonylContact O-C 3.42Å; M112-L137 WeakPolarHBondContact O-CA 3.47Å; M112-L137 HydrophobicContact SD-CG 4.21Å; M112-L138 PolarHBondContact O-N 2.82Å
113A98.9Very high97.2Very high0 Ų016.1 Ų16.10%09%0.093CC..EExtended strand (participates in β ladder)trans-74.7143.7164.100000110.7S81 G83 G115 L138 A215S81-A113 PolarHBondContact O-N 3.19Å; G83-A113 WeakPolarHBondContact CA-O 3.32Å; A113-G115 PolarHBondContact O-N 3.03Å; A113-L138 WeakPolarHBondContact CA-O 3.32Å; A113-A215 HydrophobicContact CB-CB 4.07Å; A113-A215 WeakPolarHBondContact CB-O 3.44Å
114I98.7Very high97.1Very high0 Ų021.3 Ų21.30%012%0.124CC..  trans-68.6125.7165.3-64.6-67.5000108.5E118 F119 L126 L137 L138 I142 F152 T171 H217I114-E118 HydrophobicContact CG2-CB 4.21Å; I114-F119 HydrophobicContact CG2-CD2 4.39Å; I114-F119 HydrophobicContact CG2-CE2 3.5Å; I114-F119 HydrophobicContact CG2-CZ 4.1Å; I114-L126 HydrophobicContact CD1-CD1 4.17Å; I114-L126 HydrophobicContact CD1-CD2 4.3Å; I114-L137 HydrophobicContact CD1-CB 3.68Å; I114-L137 HydrophobicContact CD1-CD2 3.84Å; I114-L137 HydrophobicContact CD1-CG 4.13Å; I114-L137 HydrophobicContact CG1-CB 4.38Å; I114-L138 PolarHBondContact N-O 3.06Å; I114-I142 HydrophobicContact CB-CD1 4.32Å; I114-I142 HydrophobicContact CG2-CD1 3.85Å; I114-F152 HydrophobicContact CD1-CD1 4.03Å; I114-F152 HydrophobicContact CD1-CE1 3.82Å; I114-F152 HydrophobicContact CD1-CG 4.5Å; I114-F152 HydrophobicContact CD1-CZ 4.12Å; I114-F152 HydrophobicContact CG1-CD1 4.08Å; I114-F152 HydrophobicContact CG1-CD2 4.12Å; I114-F152 HydrophobicContact CG1-CE1 4.2Å; I114-F152 HydrophobicContact CG1-CE2 4.25Å; I114-F152 HydrophobicContact CG1-CG 4.05Å; I114-F152 HydrophobicContact CG1-CZ 4.31Å; I114-T171 HydrophobicContact CG2-CG2 4.41Å; I114-T171 WeakPolarHBondContact O-CB 3.48Å; I114-T171 VanDerWaalsContact O-CG2 3.26Å; I114-T171 WeakPolarHBondContact O-CG2 3.49Å; I114-T171 PolarHBondContact O-OG1 3Å; I114-H217 WeakPolarHBondContact O-CB 3.36Å
115G98.3Very high97Very high0 Ų022.2 Ų22.20%013%0.13CC..  trans-93.7176.2168.700000112.9D84 A113 E118 H217D84-G115 VanDerWaalsContact OD1-CA 3.3Å; D84-G115 WeakPolarHBondContact OD1-CA 3.24Å; A113-G115 PolarHBondContact O-N 3.03Å; G115-E118 WeakPolarHBondContact CA-OE2 3.31Å; G115-E118 PolarHBondContact N-OE2 3.32Å; G115-H217 VanDerWaalsContact CA-CD2 3.45Å; G115-H217 WeakPolarHBondContact CA-CD2 3.49Å
116N96.9Very high96.9Very high3 Ų320.6 Ų20.62%0.01612%0.121CC..SBendtrans-73.6-31.5-179.361.5-90.8000111.5D84 E118 F119 T172 T175 I178 H217 H252D84-N116 PolarHBondContact OD1-N 3.15Å; D84-N116 VanDerWaalsContact OD1-N 3.08Å; N116-E118 PolarHBondContact O-N 3.21Å; N116-F119 PolarHBondContact O-N 2.83Å; N116-F119 VanDerWaalsContact O-N 3.1Å; N116-T172 HydrophobicContact CB-CG2 4.47Å; N116-T175 HydrophobicContact CB-CG2 3.83Å; N116-T175 WeakPolarHBondContact CB-OG1 3.39Å; N116-I178 HydrophobicContact CB-CD1 3.89Å; N116-I178 HydrophobicContact CB-CG1 4Å; N116-H217 PolarHBondContact OD1-NE2 3.3Å; N116-H252 PolarHBondContact OD1-CE1 3Å; N116-H252 VanDerWaalsContact OD1-CE1 3.25Å; N116-H252 PolarHBondContact OD1-ND1 2.78Å
117H96.5Very high96.8Very high17 Ų1722.2 Ų22.28%0.07912%0.124CC..G310 helixtrans-76-10.8-178.4-73-62000113.1H43 D84 N86 F119 D120 F429H43-H117 AromaticContact CE1-CD2 3.48Å; H43-H117 PolarHBondContact CE1-CD2 3.47Å; H43-H117 VanDerWaalsContact CE1-CD2 3.48Å; D84-H117 WeakPolarHBondContact OD1-CB 3.31Å; D84-H117 IonicContact OD1-CD2 3.61Å; D84-H117 IonicContact OD1-CG 3.52Å; D84-H117 PolarHBondContact OD1-N 3.07Å; D84-H117 IonicContact OD2-CD2 3.04Å; D84-H117 PolarHBondContact OD2-CD2 3.32Å; N86-H117 WeakPolarHBondContact CB-O 3.43Å; H117-F119 PolarHBondContact O-N 2.94Å; H117-F119 VanDerWaalsContact O-N 3.14Å; H117-D120 IonicContact CE1-OD2 3.27Å; H117-D120 IonicContact CG-OD2 3.67Å; H117-D120 VanDerWaalsContact ND1-CG 3.27Å; H117-D120 IonicContact ND1-OD1 3.43Å; H117-D120 PolarHBondContact ND1-OD1 3.14Å; H117-D120 VanDerWaalsContact ND1-OD1 3.12Å; H117-D120 IonicContact ND1-OD2 3.98Å; H117-D120 PolarHBondContact ND1-OD2 3.09Å; H117-D120 PolarHBondContact O-N 3.37Å; H117-F429 AromaticContact CE1-CE1 3.52Å; H117-F429 AromaticContact CE1-CZ 3.96Å; H117-F429 AromaticContact ND1-CE1 3.75Å
118E96.7Very high96.8Very high2 Ų225.2 Ų25.21%0.00914%0.138CC..G310 helixtrans-62.5-15.1165.2-85.467.7-113.600113D84 I85 N86 M112 I114 G115 N116 L126D84-E118 WeakPolarHBondContact CA-OE1 3.06Å; D84-E118 PolarHBondContact N-OE2 2.9Å; I85-E118 PolarHBondContact N-OE1 3.34Å; N86-E118 PolarHBondContact N-OE1 2.93Å; M112-E118 VanDerWaalsContact CE-CD 3.46Å; M112-E118 HydrophobicContact CE-CG 3.96Å; M112-E118 WeakPolarHBondContact CE-OE2 3.49Å; I114-E118 HydrophobicContact CG2-CB 4.21Å; G115-E118 WeakPolarHBondContact CA-OE2 3.31Å; G115-E118 PolarHBondContact N-OE2 3.32Å; N116-E118 PolarHBondContact O-N 3.21Å; E118-L126 HydrophobicContact CB-CD1 4Å; E118-L126 HydrophobicContact CB-CD2 4.06Å; E118-L126 HydrophobicContact CG-CD1 3.88Å
119F95Very high96.8Very high2 Ų224.1 Ų24.11%0.00913%0.127CC..G310 helixtrans-109.714.1177-61.1-83.5000114.6I114 N116 H117 N121 L123 L126 I142 F152 T175 Y183 F184 I187 F189I114-F119 HydrophobicContact CG2-CD2 4.39Å; I114-F119 HydrophobicContact CG2-CE2 3.5Å; I114-F119 HydrophobicContact CG2-CZ 4.1Å; N116-F119 PolarHBondContact O-N 2.83Å; N116-F119 VanDerWaalsContact O-N 3.1Å; H117-F119 PolarHBondContact O-N 2.94Å; H117-F119 VanDerWaalsContact O-N 3.14Å; F119-N121 PolarHBondContact O-N 2.9Å; F119-L123 HydrophobicContact CE1-CD1 4.43Å; F119-L126 HydrophobicContact CE1-CD2 4.15Å; F119-L126 HydrophobicContact CZ-CD2 4.25Å; F119-I142 HydrophobicContact CE2-CD1 3.89Å; F119-I142 HydrophobicContact CZ-CD1 3.87Å; F119-I142 HydrophobicContact CZ-CG2 4.44Å; F119-F152 AromaticContact CZ-CE2 3.89Å; F119-F152 HydrophobicContact CZ-CE2 3.89Å; F119-F152 HydrophobicContact CZ-CZ 4.16Å; F119-T175 HydrophobicContact CD2-CG2 3.87Å; F119-T175 HydrophobicContact CE2-CG2 4.39Å; F119-Y183 WeakPolarHBondContact O-CD2 3.27Å; F119-F184 HydrophobicContact CB-CE1 3.48Å; F119-F184 VanDerWaalsContact CB-CE1 3.48Å; F119-F184 HydrophobicContact CB-CZ 3.7Å; F119-F184 AromaticContact CD1-CE1 3.76Å; F119-F184 HydrophobicContact CD1-CE1 3.76Å; F119-F184 HydrophobicContact CD2-CE1 4.32Å; F119-F184 AromaticContact CG-CE1 3.62Å; F119-F184 HydrophobicContact CG-CE1 3.62Å; F119-F184 HydrophobicContact CG-CZ 4.19Å; F119-I187 HydrophobicContact CD1-CD1 4.3Å; F119-I187 HydrophobicContact CE1-CD1 3.88Å; F119-F189 HydrophobicContact CD2-CE1 4.43Å; F119-F189 HydrophobicContact CD2-CZ 4.3Å; F119-F189 AromaticContact CE2-CE1 3.92Å; F119-F189 HydrophobicContact CE2-CE1 3.92Å; F119-F189 HydrophobicContact CE2-CZ 4.08Å; F119-F189 HydrophobicContact CZ-CE1 4.24Å; F119-F189 HydrophobicContact CZ-CZ 4.22Å
120D92Very high96.8Very high15 Ų1526.3 Ų26.38%0.0814%0.138CC..SBendtrans-67.9-19.6172-72.3-7.9000112.3T87 H117 Y183 F429T87-D120 WeakPolarHBondContact CB-OD2 3.35Å; T87-D120 VanDerWaalsContact CG2-OD2 3.31Å; T87-D120 WeakPolarHBondContact CG2-OD2 3.44Å; T87-D120 PolarHBondContact OG1-OD2 2.77Å; H117-D120 IonicContact CE1-OD2 3.27Å; H117-D120 IonicContact CG-OD2 3.67Å; H117-D120 VanDerWaalsContact ND1-CG 3.27Å; H117-D120 IonicContact ND1-OD1 3.43Å; H117-D120 PolarHBondContact ND1-OD1 3.14Å; H117-D120 VanDerWaalsContact ND1-OD1 3.12Å; H117-D120 IonicContact ND1-OD2 3.98Å; H117-D120 PolarHBondContact ND1-OD2 3.09Å; H117-D120 PolarHBondContact O-N 3.37Å; D120-Y183 WeakPolarHBondContact O-CE2 3.32Å; D120-F429 WeakPolarHBondContact OD2-CE1 3.05Å
121N92.5Very high96.8Very high56 Ų5632.1 Ų32.130%0.29916%0.162SC..SBendtrans-119162.8178-73-70.1000110.8F119 V125 Y183F119-N121 PolarHBondContact O-N 2.9Å; N121-V125 HydrophobicContact CB-CB 4Å; N121-V125 HydrophobicContact CB-CG1 4.23Å; N121-V125 HydrophobicContact CB-CG2 3.93Å; N121-Y183 VanDerWaalsContact C-CD2 3.45Å; N121-Y183 WeakPolarHBondContact O-CD2 3.34Å
122P92.6Very high96.7Very high49 Ų4934 Ų3432%0.31817%0.169SC..  trans-54.6144.8176.2-24.332.7000112.1T124 V125 Y183P122-T124 PolarHBondContact O-N 3.31Å; P122-V125 WeakPolarHBondContact O-CB 3.39Å; P122-V125 PolarHBondContact O-N 2.71Å; P122-Y183 HydrophobicContact CB-CD1 4.48Å; P122-Y183 HydrophobicContact CB-CE1 4.33Å; P122-Y183 HydrophobicContact CG-CD1 4.36Å; P122-Y183 HydrophobicContact CG-CE1 3.74Å; P122-Y183 HydrophobicContact CG-CE2 4.29Å
123L94.6Very high96.7Very high52 Ų5234.7 Ų34.727%0.27217%0.174SC..Hα-helixtrans-50-26.8-177.4-178.662.1000114.1F119 V125 L126 R127 L151 F152F119-L123 HydrophobicContact CE1-CD1 4.43Å; L123-V125 PolarHBondContact O-N 3.45Å; L123-L126 HydrophobicContact CD1-CB 4.35Å; L123-L126 HydrophobicContact CD1-CD2 4.14Å; L123-L126 PolarHBondContact O-N 3.25Å; L123-R127 HydrophobicContact CG-CG 4.29Å; L123-R127 WeakPolarHBondContact O-CG 3.37Å; L123-R127 PolarHBondContact O-N 2.74Å; L123-L151 HydrophobicContact CD1-CD2 4.28Å; L123-L151 HydrophobicContact CD2-CD1 4.29Å; L123-L151 HydrophobicContact CD2-CD2 4.34Å; L123-F152 HydrophobicContact CD1-CZ 4.45Å
124T96Very high96.7Very high108 Ų10843.4 Ų43.466%0.66321%0.212SC*.Hα-helixtrans-58.3-33.2174.548.80000113.7P122 Q128P122-T124 PolarHBondContact O-N 3.31Å; T124-Q128 PolarHBondContact O-N 2.86Å; T124-Q128 VanDerWaalsContact O-N 3.08Å
125V96.9Very high96.7Very high20 Ų2044 Ų4412%0.12122%0.215CC..Hα-helixtrans-66.4-50.3174.8176.20000109.6D96 N121 P122 L123 R127 Q128 Q129D96-V125 HydrophobicContact CB-CG1 3.9Å; N121-V125 HydrophobicContact CB-CB 4Å; N121-V125 HydrophobicContact CB-CG1 4.23Å; N121-V125 HydrophobicContact CB-CG2 3.93Å; P122-V125 WeakPolarHBondContact O-CB 3.39Å; P122-V125 PolarHBondContact O-N 2.71Å; L123-V125 PolarHBondContact O-N 3.45Å; V125-R127 VanDerWaalsContact C-N 3.33Å; V125-R127 PolarHBondContact O-N 3.42Å; V125-Q128 CarbonylContact O-C 3.58Å; V125-Q128 WeakPolarHBondContact O-CA 3.43Å; V125-Q128 VanDerWaalsContact O-CB 3.31Å; V125-Q128 WeakPolarHBondContact O-CB 3.45Å; V125-Q128 PolarHBondContact O-N 2.9Å; V125-Q129 WeakPolarHBondContact O-CG 3.45Å; V125-Q129 PolarHBondContact O-N 3.2Å
126L97.2Very high96.7Very high1 Ų145.8 Ų45.81%0.00523%0.226CC..Hα-helixtrans-60.5-39.4176.4-177.953.9000112.7I114 E118 F119 L123 Q128 Q129 E130 L137 F152I114-L126 HydrophobicContact CD1-CD1 4.17Å; I114-L126 HydrophobicContact CD1-CD2 4.3Å; E118-L126 HydrophobicContact CB-CD1 4Å; E118-L126 HydrophobicContact CB-CD2 4.06Å; E118-L126 HydrophobicContact CG-CD1 3.88Å; F119-L126 HydrophobicContact CE1-CD2 4.15Å; F119-L126 HydrophobicContact CZ-CD2 4.25Å; L123-L126 HydrophobicContact CD1-CB 4.35Å; L123-L126 HydrophobicContact CD1-CD2 4.14Å; L123-L126 PolarHBondContact O-N 3.25Å; L126-Q128 PolarHBondContact O-N 2.84Å; L126-Q129 WeakPolarHBondContact O-CB 3.27Å; L126-Q129 PolarHBondContact O-N 2.86Å; L126-E130 PolarHBondContact O-N 2.68Å; L126-L137 HydrophobicContact CD1-CD2 3.86Å; L126-F152 HydrophobicContact CD2-CE1 3.88Å; L126-F152 HydrophobicContact CD2-CZ 3.47Å; L126-F152 VanDerWaalsContact CD2-CZ 3.47Å; L126-F152 HydrophobicContact CG-CE1 4.22Å; L126-F152 HydrophobicContact CG-CZ 4.28Å
127R97.7Very high96.8Very high74 Ų7446 Ų4628%0.27923%0.227SC..Hα-helixtrans-64-27.7172.3-66-45.2-176-160.40.1113.2L123 V125 E130 K131 L151L123-R127 HydrophobicContact CG-CG 4.29Å; L123-R127 WeakPolarHBondContact O-CG 3.37Å; L123-R127 PolarHBondContact O-N 2.74Å; V125-R127 VanDerWaalsContact C-N 3.33Å; V125-R127 PolarHBondContact O-N 3.42Å; R127-E130 WeakPolarHBondContact CD-OE2 3.45Å; R127-E130 IonicContact CZ-OE2 3.57Å; R127-E130 IonicContact NE-OE2 3.54Å; R127-E130 VanDerWaalsContact NH1-CD 3.28Å; R127-E130 IonicContact NH1-OE1 2.93Å; R127-E130 PolarHBondContact NH1-OE1 2.86Å; R127-E130 IonicContact NH1-OE2 3.09Å; R127-E130 PolarHBondContact NH1-OE2 2.96Å; R127-K131 WeakPolarHBondContact O-CG 3.47Å; R127-L151 PolarHBondContact NH1-O 2.83Å; R127-L151 VanDerWaalsContact NH2-CG 3.3Å; R127-L151 PolarHBondContact NH2-O 3.05Å
128Q98.4Very high96.9Very high63 Ų6345.2 Ų45.229%0.29422%0.223SC..Hα-helixtrans-76.9-39.2174.3-175.457.631.600110.9T124 V125 L126 E130 K131 W132T124-Q128 PolarHBondContact O-N 2.86Å; T124-Q128 VanDerWaalsContact O-N 3.08Å; V125-Q128 CarbonylContact O-C 3.58Å; V125-Q128 WeakPolarHBondContact O-CA 3.43Å; V125-Q128 VanDerWaalsContact O-CB 3.31Å; V125-Q128 WeakPolarHBondContact O-CB 3.45Å; V125-Q128 PolarHBondContact O-N 2.9Å; L126-Q128 PolarHBondContact O-N 2.84Å; Q128-E130 PolarHBondContact O-N 3.39Å; Q128-K131 WeakPolarHBondContact O-CB 3.34Å; Q128-K131 PolarHBondContact O-N 3.18Å; Q128-W132 HydrophobicContact CG-CD2 4.46Å; Q128-W132 HydrophobicContact CG-CH2 3.7Å; Q128-W132 HydrophobicContact CG-CZ2 3.55Å; Q128-W132 HydrophobicContact CG-CZ3 4.22Å; Q128-W132 PolarHBondContact O-N 3.39Å
129Q98.6Very high97Very high1 Ų145.1 Ų45.11%0.00522%0.223CC..Hα-helixtrans-60.8-42.1173.8-67.7169.9-15.900112.3N86 D96 F101 V125 L126 K131 W132 A133N86-Q129 VanDerWaalsContact CG-NE2 3.32Å; N86-Q129 PolarHBondContact ND2-NE2 3.23Å; N86-Q129 PolarHBondContact ND2-OE1 2.86Å; N86-Q129 VanDerWaalsContact ND2-OE1 3.14Å; N86-Q129 PolarHBondContact OD1-NE2 2.85Å; N86-Q129 PolarHBondContact OD1-OE1 2.88Å; D96-Q129 PolarHBondContact O-NE2 2.85Å; F101-Q129 HydrophobicContact CD2-CB 3.85Å; F101-Q129 HydrophobicContact CD2-CG 3.83Å; F101-Q129 HydrophobicContact CE2-CB 3.57Å; F101-Q129 VanDerWaalsContact CE2-CD 3.47Å; F101-Q129 HydrophobicContact CE2-CG 3.53Å; F101-Q129 HydrophobicContact CG-CB 4.48Å; F101-Q129 HydrophobicContact CZ-CB 3.95Å; F101-Q129 HydrophobicContact CZ-CG 4.34Å; V125-Q129 WeakPolarHBondContact O-CG 3.45Å; V125-Q129 PolarHBondContact O-N 3.2Å; L126-Q129 WeakPolarHBondContact O-CB 3.27Å; L126-Q129 PolarHBondContact O-N 2.86Å; Q129-K131 PolarHBondContact O-N 3.33Å; Q129-W132 HydrophobicContact CB-CE3 4.4Å; Q129-W132 HydrophobicContact CG-CE3 4.03Å; Q129-W132 HydrophobicContact CG-CZ3 3.94Å; Q129-W132 PolarHBondContact O-N 2.85Å; Q129-A133 PolarHBondContact O-N 2.95Å
130E98.2Very high97.2Very high60 Ų6045 Ų4528%0.2822%0.222SC..Hα-helixtrans-58.1-28.1172.7-76.4180124.900113.4L126 R127 Q128 L137 F152L126-E130 PolarHBondContact O-N 2.68Å; R127-E130 WeakPolarHBondContact CD-OE2 3.45Å; R127-E130 IonicContact CZ-OE2 3.57Å; R127-E130 IonicContact NE-OE2 3.54Å; R127-E130 VanDerWaalsContact NH1-CD 3.28Å; R127-E130 IonicContact NH1-OE1 2.93Å; R127-E130 PolarHBondContact NH1-OE1 2.86Å; R127-E130 IonicContact NH1-OE2 3.09Å; R127-E130 PolarHBondContact NH1-OE2 2.96Å; Q128-E130 PolarHBondContact O-N 3.39Å; E130-L137 HydrophobicContact CG-CD2 4.03Å; E130-F152 WeakPolarHBondContact OE1-CD1 3.24Å
131K98.3Very high97.5Very high152 Ų15244.3 Ų44.366%0.66122%0.219SC*.Hα-helixtrans-77.6-30.5174.8-62172.5-160.8161.50112.3R127 Q128 Q129R127-K131 WeakPolarHBondContact O-CG 3.47Å; Q128-K131 WeakPolarHBondContact O-CB 3.34Å; Q128-K131 PolarHBondContact O-N 3.18Å; Q129-K131 PolarHBondContact O-N 3.33Å
132W98.5Very high97.8Very high40 Ų4041.6 Ų41.615%0.15220%0.204CC..Hα-helixtrans-76-40.2175.2-63.4-38.7000111D96 E98 F101 N105 Q128 Q129 K134D96-W132 HydrophobicContact CB-CH2 4.11Å; D96-W132 HydrophobicContact CB-CZ3 4.18Å; D96-W132 WeakPolarHBondContact O-CZ3 3.42Å; E98-W132 HydrophobicContact CB-CD2 4.28Å; E98-W132 HydrophobicContact CB-CE3 3.94Å; E98-W132 HydrophobicContact CB-CH2 3.71Å; E98-W132 HydrophobicContact CB-CZ2 4.02Å; E98-W132 HydrophobicContact CB-CZ3 3.67Å; E98-W132 HydrophobicContact CG-CD2 3.96Å; E98-W132 HydrophobicContact CG-CE3 4.13Å; E98-W132 HydrophobicContact CG-CH2 4.14Å; E98-W132 HydrophobicContact CG-CZ2 3.92Å; E98-W132 HydrophobicContact CG-CZ3 4.24Å; F101-W132 HydrophobicContact CB-CB 4.11Å; N105-W132 PolarHBondContact ND2-O 2.99Å; Q128-W132 HydrophobicContact CG-CD2 4.46Å; Q128-W132 HydrophobicContact CG-CH2 3.7Å; Q128-W132 HydrophobicContact CG-CZ2 3.55Å; Q128-W132 HydrophobicContact CG-CZ3 4.22Å; Q128-W132 PolarHBondContact O-N 3.39Å; Q129-W132 HydrophobicContact CB-CE3 4.4Å; Q129-W132 HydrophobicContact CG-CE3 4.03Å; Q129-W132 HydrophobicContact CG-CZ3 3.94Å; Q129-W132 PolarHBondContact O-N 2.85Å; W132-K134 PolarHBondContact O-N 2.8Å
133A98.6Very high98.1Very high13 Ų1340.1 Ų40.111%0.10719%0.192CC..  trans-64.1129.6177.700000111.7F101 Q129 F135 L137F101-A133 HydrophobicContact CD1-CB 3.95Å; Q129-A133 PolarHBondContact O-N 2.95Å; A133-F135 VanDerWaalsContact C-N 3.3Å; A133-F135 HydrophobicContact CB-CD2 4.48Å; A133-F135 HydrophobicContact CB-CE1 4.3Å; A133-F135 HydrophobicContact CB-CE2 4.24Å; A133-F135 HydrophobicContact CB-CZ 4.14Å; A133-L137 HydrophobicContact CB-CD1 3.7Å
134K98.3Very high98.2Very high184 Ų18440.7 Ų40.780%0.819%0.194SC*.SBendtrans-94.410.7172.7-65.8-176.3178.7-177.90112.5N105 W132N105-K134 HydrophobicContact CB-CD 4.37Å; N105-K134 WeakPolarHBondContact OD1-CB 3.4Å; N105-K134 PolarHBondContact OD1-N 2.87Å; W132-K134 PolarHBondContact O-N 2.8Å
135F98.8Very high98.2Very high13 Ų1340.9 Ų40.96%0.05719%0.185CC..SBendtrans-130.9151.7178.451.6-91.6000108.8F101 M104 N105 Y109 D110 M112 A133 L137F101-F135 HydrophobicContact CD1-CZ 4.12Å; M104-F135 HydrophobicContact CB-CE1 3.76Å; M104-F135 HydrophobicContact CB-CZ 3.82Å; M104-F135 HydrophobicContact CE-CE2 4.09Å; M104-F135 HydrophobicContact CE-CZ 3.69Å; M104-F135 HydrophobicContact SD-CZ 4.08Å; N105-F135 WeakPolarHBondContact OD1-CE1 3.42Å; Y109-F135 WeakPolarHBondContact O-CB 3.37Å; D110-F135 WeakPolarHBondContact O-CB 3.38Å; M112-F135 HydrophobicContact CB-CD2 4.18Å; M112-F135 HydrophobicContact CB-CE2 3.82Å; M112-F135 HydrophobicContact SD-CE2 4.45Å; A133-F135 VanDerWaalsContact C-N 3.3Å; A133-F135 HydrophobicContact CB-CD2 4.48Å; A133-F135 HydrophobicContact CB-CE1 4.3Å; A133-F135 HydrophobicContact CB-CE2 4.24Å; A133-F135 HydrophobicContact CB-CZ 4.14Å; F135-L137 HydrophobicContact CD2-CD1 4.17Å; F135-L137 HydrophobicContact CE2-CD1 3.95Å
136P98.6Very high98.2Very high37 Ų3743.8 Ų43.824%0.2421%0.207CC..  trans-68.2136.5178.728.4-36.6000112.2D110 A111 M112 L138 A156D110-P136 VanDerWaalsContact O-CD 3.3Å; D110-P136 WeakPolarHBondContact O-CD 3.33Å; A111-P136 HydrophobicContact CB-CG 4.08Å; M112-P136 PolarHBondContact N-O 3.09Å; M112-P136 VanDerWaalsContact N-O 3.09Å; P136-L138 HydrophobicContact CB-CD2 3.75Å; P136-L138 HydrophobicContact CB-CG 4.17Å; P136-L138 HydrophobicContact CG-CD2 4.26Å; P136-L138 HydrophobicContact CG-CG 4.43Å; P136-A156 HydrophobicContact CB-CB 4.47Å; P136-A156 HydrophobicContact CG-CB 3.71Å
137L98.8Very high98.2Very high7 Ų747.2 Ų47.24%0.03723%0.228CC..EExtended strand (participates in β ladder)trans-90.8121.8161.5-81.661.7000107.4F101 M112 I114 L126 E130 A133 F135F101-L137 HydrophobicContact CE1-CD1 4.26Å; F101-L137 HydrophobicContact CE1-CD2 4.17Å; F101-L137 HydrophobicContact CZ-CD2 4.39Å; M112-L137 CarbonylContact O-C 3.42Å; M112-L137 WeakPolarHBondContact O-CA 3.47Å; M112-L137 HydrophobicContact SD-CG 4.21Å; I114-L137 HydrophobicContact CD1-CB 3.68Å; I114-L137 HydrophobicContact CD1-CD2 3.84Å; I114-L137 HydrophobicContact CD1-CG 4.13Å; I114-L137 HydrophobicContact CG1-CB 4.38Å; L126-L137 HydrophobicContact CD1-CD2 3.86Å; E130-L137 HydrophobicContact CG-CD2 4.03Å; A133-L137 HydrophobicContact CB-CD1 3.7Å; F135-L137 HydrophobicContact CD2-CD1 4.17Å; F135-L137 HydrophobicContact CE2-CD1 3.95Å
138L98.9Very high98.1Very high0 Ų045.8 Ų45.80%024%0.236CC..EExtended strand (participates in β ladder)trans-115.3135.3-165.6-60.9177.3000111.3A111 M112 A113 I114 P136 K153 A156 V167A111-L138 HydrophobicContact CB-CD1 3.78Å; A111-L138 HydrophobicContact CB-CG 4.46Å; M112-L138 PolarHBondContact O-N 2.82Å; A113-L138 WeakPolarHBondContact CA-O 3.32Å; I114-L138 PolarHBondContact N-O 3.06Å; P136-L138 HydrophobicContact CB-CD2 3.75Å; P136-L138 HydrophobicContact CB-CG 4.17Å; P136-L138 HydrophobicContact CG-CD2 4.26Å; P136-L138 HydrophobicContact CG-CG 4.43Å; L138-K153 WeakPolarHBondContact CA-O 3.45Å; L138-K153 HydrophobicContact CD2-CB 3.86Å; L138-K153 WeakPolarHBondContact CD2-O 3.48Å; L138-A156 HydrophobicContact CD1-CB 4.13Å; L138-A156 HydrophobicContact CD2-CB 4.2Å; L138-V167 HydrophobicContact CD1-CB 4.33Å; L138-V167 HydrophobicContact CD1-CG1 4.05Å; L138-V167 WeakPolarHBondContact CD1-O 3.47Å
139S98.8Very high98.1Very high0 Ų049.2 Ų49.20%025%0.252CS..  trans-160.4123165.6-1680000110.5N141 I142 K153 G169 T171S139-N141 PolarHBondContact OG-OD1 2.76Å; S139-I142 WeakPolarHBondContact OG-CD1 3.45Å; S139-I142 VanDerWaalsContact OG-CG1 3.3Å; S139-I142 WeakPolarHBondContact OG-CG1 3.5Å; S139-K153 PolarHBondContact N-O 3.22Å; S139-G169 CarbonylContact C-O 3.44Å; S139-G169 WeakPolarHBondContact CA-O 3.49Å; S139-T171 PolarHBondContact OG-OG1 2.68Å
140A98.8Very high98Very high0 Ų052.3 Ų52.30%026%0.264CS..SBendtrans-86.5-19.9-17900000113.3R150 P154 I168 G169 L170 V199A140-R150 WeakPolarHBondContact O-CD 3.29Å; A140-R150 PolarHBondContact O-NE 3.2Å; A140-P154 HydrophobicContact CB-CB 3.67Å; A140-I168 HydrophobicContact CB-CG2 4.33Å; A140-G169 WeakPolarHBondContact CB-O 3.41Å; A140-G169 PolarHBondContact N-O 2.99Å; A140-L170 HydrophobicContact CB-CD2 3.96Å; A140-V199 HydrophobicContact CB-CG2 3.81Å
141N98.7Very high98Very high0 Ų050.4 Ų50.40%026%0.255CS..SBendtrans-11111.4-168.669.8-63000114.2S139 L170 T171 R190 E195S139-N141 PolarHBondContact OG-OD1 2.76Å; N141-L170 HydrophobicContact CB-CD2 4.24Å; N141-L170 WeakPolarHBondContact OD1-CA 3.47Å; N141-T171 PolarHBondContact ND2-O 2.99Å; N141-T171 PolarHBondContact OD1-N 3Å; N141-T171 PolarHBondContact OD1-O 2.96Å; N141-R190 HydrophobicContact CB-CB 4.45Å; N141-R190 WeakPolarHBondContact CB-O 3.41Å; N141-R190 PolarHBondContact ND2-O 2.88Å; N141-R190 PolarHBondContact O-N 2.79Å; N141-E195 HydrophobicContact CB-CB 3.85Å; N141-E195 HydrophobicContact CB-CG 3.71Å
142I98.4Very high98Very high0 Ų043.7 Ų43.70%023%0.226CC..EExtended strand (participates in β ladder)trans-106.1121.9174.6-55.8174000109.4I114 F119 S139 R150 L151 F152 T171 I187 F189I114-I142 HydrophobicContact CB-CD1 4.32Å; I114-I142 HydrophobicContact CG2-CD1 3.85Å; F119-I142 HydrophobicContact CE2-CD1 3.89Å; F119-I142 HydrophobicContact CZ-CD1 3.87Å; F119-I142 HydrophobicContact CZ-CG2 4.44Å; S139-I142 WeakPolarHBondContact OG-CD1 3.45Å; S139-I142 VanDerWaalsContact OG-CG1 3.3Å; S139-I142 WeakPolarHBondContact OG-CG1 3.5Å; I142-R150 CarbonylContact O-C 3.56Å; I142-R150 WeakPolarHBondContact O-CA 3.44Å; I142-L151 HydrophobicContact CB-CB 4.49Å; I142-L151 HydrophobicContact CG2-CB 3.89Å; I142-L151 HydrophobicContact CG2-CD2 3.89Å; I142-L151 PolarHBondContact O-N 2.9Å; I142-F152 HydrophobicContact CB-CD2 4.19Å; I142-F152 HydrophobicContact CB-CE2 4.44Å; I142-F152 HydrophobicContact CD1-CD2 4.14Å; I142-F152 HydrophobicContact CD1-CE2 4.06Å; I142-F152 HydrophobicContact CG2-CD2 4.35Å; I142-F152 HydrophobicContact CG2-CE2 4.16Å; I142-T171 HydrophobicContact CD1-CG2 4.17Å; I142-I187 HydrophobicContact CG2-CG2 3.62Å; I142-F189 HydrophobicContact CD1-CD1 4.17Å; I142-F189 HydrophobicContact CD1-CE1 3.78Å; I142-F189 HydrophobicContact CG1-CD1 3.73Å; I142-F189 HydrophobicContact CG1-CE1 3.8Å; I142-F189 HydrophobicContact CG2-CE1 4.22Å
143Y98.3Very high98Very high17 Ų1748.5 Ų48.57%0.06725%0.248CC..EExtended strand (participates in β ladder)trans-120.2147-175.9-74.7-99.8000111.3G148 E149 R150 I187 E188 R190 E195Y143-G148 WeakPolarHBondContact CD1-O 3.36Å; Y143-E149 CarbonylContact C-O 3.54Å; Y143-E149 WeakPolarHBondContact CA-O 3.44Å; Y143-R150 HydrophobicContact CD1-CG 4.14Å; Y143-R150 HydrophobicContact CE1-CG 3.58Å; Y143-R150 HydrophobicContact CE2-CG 4.06Å; Y143-R150 VanDerWaalsContact OH-CZ 3.23Å; Y143-R150 PolarHBondContact OH-NE 3.38Å; Y143-R150 VanDerWaalsContact OH-NE 3.08Å; Y143-R150 PolarHBondContact OH-NH2 2.91Å; Y143-R150 VanDerWaalsContact OH-NH2 3.08Å; Y143-I187 WeakPolarHBondContact O-CA 3.37Å; Y143-E188 PolarHBondContact N-O 3.27Å; Y143-E188 PolarHBondContact O-N 2.79Å; Y143-R190 HydrophobicContact CD2-CG 3.96Å; Y143-R190 HydrophobicContact CE2-CG 4.27Å; Y143-R190 VanDerWaalsContact CZ-NH1 3.28Å; Y143-E195 HydrophobicContact CE2-CG 4.5Å; Y143-E195 PolarHBondContact OH-OE1 2.64Å; Y143-E195 PolarHBondContact OH-OE2 2.87Å
144Q97Very high98Very high65 Ų6548.9 Ų48.930%0.30425%0.25SC..EExtended strand (participates in β ladder)trans-85.1119.9165.1-175.5170.617.700109S146 T147 G148 E149 L151 D186Q144-S146 VanDerWaalsContact C-N 3.33Å; Q144-S146 WeakPolarHBondContact CG-OG 3.43Å; Q144-S146 PolarHBondContact NE2-OG 3.38Å; Q144-S146 PolarHBondContact O-N 2.64Å; Q144-T147 HydrophobicContact CG-CG2 4.48Å; Q144-T147 PolarHBondContact O-N 3.13Å; Q144-G148 WeakPolarHBondContact O-CA 3.23Å; Q144-G148 PolarHBondContact O-N 2.83Å; Q144-E149 PolarHBondContact N-O 2.82Å; Q144-L151 HydrophobicContact CB-CD1 4.28Å; Q144-D186 WeakPolarHBondContact CA-O 3.48Å; Q144-D186 WeakPolarHBondContact CG-OD2 3.23Å; Q144-D186 PolarHBondContact NE2-OD2 2.8Å
145K95.9Very high98Very high111 Ų11142.1 Ų42.148%0.48322%0.219SC..THydrogen-bonded Turntrans-62.3-40.9-174.3-67.4174.9-174.5139.60112T147 F184 T185 D186 I187 E188K145-T147 VanDerWaalsContact C-N 3.33Å; K145-T147 PolarHBondContact O-N 3.37Å; K145-F184 PolarHBondContact NZ-O 2.73Å; K145-T185 PolarHBondContact NZ-O 3.24Å; K145-T185 VanDerWaalsContact NZ-O 3.14Å; K145-D186 WeakPolarHBondContact CB-OD1 3.41Å; K145-D186 PolarHBondContact N-O 2.94Å; K145-D186 PolarHBondContact N-OD1 2.81Å; K145-I187 WeakPolarHBondContact CE-O 3.38Å; K145-I187 PolarHBondContact NZ-O 3.31Å; K145-E188 HydrophobicContact CG-CB 3.89Å
146S96.7Very high98Very high82 Ų8242.3 Ų42.357%0.57322%0.223SC*.THydrogen-bonded Turntrans-66-30.7-176.3590000114.3Q144 D186Q144-S146 VanDerWaalsContact C-N 3.33Å; Q144-S146 WeakPolarHBondContact CG-OG 3.43Å; Q144-S146 PolarHBondContact NE2-OG 3.38Å; Q144-S146 PolarHBondContact O-N 2.64Å; S146-D186 VanDerWaalsContact CB-OD1 3.26Å; S146-D186 WeakPolarHBondContact CB-OD1 3.33Å; S146-D186 WeakPolarHBondContact CB-OD2 3.24Å; S146-D186 PolarHBondContact N-OD1 3.33Å; S146-D186 PolarHBondContact OG-OD1 2.87Å; S146-D186 PolarHBondContact OG-OD2 3.21Å
147T97.3Very high98Very high72 Ų7243.6 Ų43.644%0.44223%0.227SC..THydrogen-bonded Turntrans-104.6-23.8-179.363.20000112.9Q144 K145 E149Q144-T147 HydrophobicContact CG-CG2 4.48Å; Q144-T147 PolarHBondContact O-N 3.13Å; K145-T147 VanDerWaalsContact C-N 3.33Å; K145-T147 PolarHBondContact O-N 3.37Å; T147-E149 PolarHBondContact O-N 3.24Å; T147-E149 PolarHBondContact OG1-N 3.48Å
148G96.3Very high98Very high44 Ų4444.5 Ų44.545%0.45423%0.231SC..  trans72.27.7-170.300000113.5Y143 Q144Y143-G148 WeakPolarHBondContact CD1-O 3.36Å; Q144-G148 WeakPolarHBondContact O-CA 3.23Å; Q144-G148 PolarHBondContact O-N 2.83Å
149E97.7Very high97.9Very high136 Ų13651.8 Ų51.864%0.63626%0.263SS*.SBendtrans-93156.7179.9-62.2-175.5170.300111.6Y143 Q144 T147Y143-E149 CarbonylContact C-O 3.54Å; Y143-E149 WeakPolarHBondContact CA-O 3.44Å; Q144-E149 PolarHBondContact N-O 2.82Å; T147-E149 PolarHBondContact O-N 3.24Å; T147-E149 PolarHBondContact OG1-N 3.48Å
150R98.1Very high97.8Very high66 Ų6654.2 Ų54.225%0.24927%0.272CS..BIsolated β-bridgetrans-66.5134.7173.2-69.3-177.5174.9111.71.8110.1A140 I142 Y143 F152 E195A140-R150 WeakPolarHBondContact O-CD 3.29Å; A140-R150 PolarHBondContact O-NE 3.2Å; I142-R150 CarbonylContact O-C 3.56Å; I142-R150 WeakPolarHBondContact O-CA 3.44Å; Y143-R150 HydrophobicContact CD1-CG 4.14Å; Y143-R150 HydrophobicContact CE1-CG 3.58Å; Y143-R150 HydrophobicContact CE2-CG 4.06Å; Y143-R150 VanDerWaalsContact OH-CZ 3.23Å; Y143-R150 PolarHBondContact OH-NE 3.38Å; Y143-R150 VanDerWaalsContact OH-NE 3.08Å; Y143-R150 PolarHBondContact OH-NH2 2.91Å; Y143-R150 VanDerWaalsContact OH-NH2 3.08Å; R150-F152 VanDerWaalsContact C-N 3.29Å; R150-F152 WeakPolarHBondContact CB-O 3.35Å; R150-F152 PolarHBondContact O-N 3.07Å; R150-E195 IonicContact CZ-OE2 2.8Å; R150-E195 IonicContact NH2-OE2 2.8Å; R150-E195 PolarHBondContact NH2-OE2 2.98Å
151L97.4Very high97.5Very high19 Ų1957 Ų5710%0.09929%0.285CS..SBendtrans-75.2-21.7-178.9-168.463.6000112.7L123 R127 I142 Q144 I187L123-L151 HydrophobicContact CD1-CD2 4.28Å; L123-L151 HydrophobicContact CD2-CD1 4.29Å; L123-L151 HydrophobicContact CD2-CD2 4.34Å; R127-L151 PolarHBondContact NH1-O 2.83Å; R127-L151 VanDerWaalsContact NH2-CG 3.3Å; R127-L151 PolarHBondContact NH2-O 3.05Å; I142-L151 HydrophobicContact CB-CB 4.49Å; I142-L151 HydrophobicContact CG2-CB 3.89Å; I142-L151 HydrophobicContact CG2-CD2 3.89Å; I142-L151 PolarHBondContact O-N 2.9Å; Q144-L151 HydrophobicContact CB-CD1 4.28Å; L151-I187 HydrophobicContact CD2-CD1 3.77Å; L151-I187 HydrophobicContact CD2-CG1 4.07Å; L151-I187 HydrophobicContact CD2-CG2 4.41Å
152F98.3Very high97.2Very high11 Ų1159.8 Ų59.85%0.04830%0.3CS..SBendtrans-132.8169.1177.9-57.3-83.8000110.7I114 F119 L123 L126 E130 I142 R150I114-F152 HydrophobicContact CD1-CD1 4.03Å; I114-F152 HydrophobicContact CD1-CE1 3.82Å; I114-F152 HydrophobicContact CD1-CG 4.5Å; I114-F152 HydrophobicContact CD1-CZ 4.12Å; I114-F152 HydrophobicContact CG1-CD1 4.08Å; I114-F152 HydrophobicContact CG1-CD2 4.12Å; I114-F152 HydrophobicContact CG1-CE1 4.2Å; I114-F152 HydrophobicContact CG1-CE2 4.25Å; I114-F152 HydrophobicContact CG1-CG 4.05Å; I114-F152 HydrophobicContact CG1-CZ 4.31Å; F119-F152 AromaticContact CZ-CE2 3.89Å; F119-F152 HydrophobicContact CZ-CE2 3.89Å; F119-F152 HydrophobicContact CZ-CZ 4.16Å; L123-F152 HydrophobicContact CD1-CZ 4.45Å; L126-F152 HydrophobicContact CD2-CE1 3.88Å; L126-F152 HydrophobicContact CD2-CZ 3.47Å; L126-F152 VanDerWaalsContact CD2-CZ 3.47Å; L126-F152 HydrophobicContact CG-CE1 4.22Å; L126-F152 HydrophobicContact CG-CZ 4.28Å; E130-F152 WeakPolarHBondContact OE1-CD1 3.24Å; I142-F152 HydrophobicContact CB-CD2 4.19Å; I142-F152 HydrophobicContact CB-CE2 4.44Å; I142-F152 HydrophobicContact CD1-CD2 4.14Å; I142-F152 HydrophobicContact CD1-CE2 4.06Å; I142-F152 HydrophobicContact CG2-CD2 4.35Å; I142-F152 HydrophobicContact CG2-CE2 4.16Å; R150-F152 VanDerWaalsContact C-N 3.29Å; R150-F152 WeakPolarHBondContact CB-O 3.35Å; R150-F152 PolarHBondContact O-N 3.07Å
153K98.3Very high97.1Very high142 Ų14259.8 Ų59.862%0.61730%0.3SS*.BIsolated β-bridgetrans-66.6132.1171-71-177.1-179.8178.30109.5L138 S139L138-K153 WeakPolarHBondContact CA-O 3.45Å; L138-K153 HydrophobicContact CD2-CB 3.86Å; L138-K153 WeakPolarHBondContact CD2-O 3.48Å; S139-K153 PolarHBondContact N-O 3.22Å
154P98.7Very high97.1Very high21 Ų2162.4 Ų62.414%0.13631%0.312CS..SBendtrans-71.7-31178.326.9-35.1000113.3A140 G169 V199A140-P154 HydrophobicContact CB-CB 3.67Å; P154-G169 PolarHBondContact O-N 3.41Å; P154-V199 HydrophobicContact CB-CG2 4.15Å
155W98.8Very high97.1Very high42 Ų4259.3 Ų59.316%0.15930%0.297CS..EExtended strand (participates in β ladder)trans-150.3169.3178.465.384.3000112.5V167 I168 V199 E202 L203W155-V167 CarbonylContact C-O 3.56Å; W155-V167 WeakPolarHBondContact CA-O 3.24Å; W155-V167 WeakPolarHBondContact CB-O 3.37Å; W155-I168 HydrophobicContact CB-CG1 4.38Å; W155-V199 HydrophobicContact CD2-CG1 4.32Å; W155-V199 HydrophobicContact CE3-CB 4.38Å; W155-V199 HydrophobicContact CE3-CG1 3.38Å; W155-V199 HydrophobicContact CE3-CG2 4.23Å; W155-V199 HydrophobicContact CZ3-CB 4.48Å; W155-V199 HydrophobicContact CZ3-CG1 3.88Å; W155-V199 HydrophobicContact CZ3-CG2 4.13Å; W155-E202 HydrophobicContact CH2-CG 4.01Å; W155-E202 WeakPolarHBondContact CH2-OE1 3.19Å; W155-L203 HydrophobicContact CB-CD1 4.49Å; W155-L203 HydrophobicContact CD2-CD1 4.43Å; W155-L203 HydrophobicContact CD2-CD2 3.9Å; W155-L203 HydrophobicContact CD2-CG 4.12Å; W155-L203 HydrophobicContact CE3-CG 4.4Å; W155-L203 HydrophobicContact CG-CD1 4.34Å; W155-L203 HydrophobicContact CG-CD2 3.88Å; W155-L203 HydrophobicContact CG-CG 4.36Å; W155-L203 HydrophobicContact CZ2-CD2 4.49Å
156A98.8Very high97.3Very high16 Ų1654 Ų5413%0.13227%0.274CS..EExtended strand (participates in β ladder)trans-130.8149.216500000110.8P136 L138 F158 A166 V167P136-A156 HydrophobicContact CB-CB 4.47Å; P136-A156 HydrophobicContact CG-CB 3.71Å; L138-A156 HydrophobicContact CD1-CB 4.13Å; L138-A156 HydrophobicContact CD2-CB 4.2Å; A156-F158 HydrophobicContact CB-CE2 3.61Å; A156-F158 HydrophobicContact CB-CZ 3.73Å; A156-A166 WeakPolarHBondContact O-CA 3.29Å; A156-V167 PolarHBondContact N-O 3.4Å; A156-V167 PolarHBondContact O-N 3.35Å
157L98.6Very high97.4Very high64 Ų6450.1 Ų50.134%0.33525%0.247SC..EExtended strand (participates in β ladder)trans-106.9135177.5-61.3173.8000110.1I165 A166 L203 E207L157-I165 CarbonylContact C-O 3.53Å; L157-I165 WeakPolarHBondContact CA-O 3.36Å; L157-A166 HydrophobicContact CD2-CB 3.74Å; L157-L203 HydrophobicContact CD2-CD2 4.04Å; L157-E207 HydrophobicContact CD1-CB 4.13Å; L157-E207 HydrophobicContact CD1-CG 3.79Å; L157-E207 VanDerWaalsContact CD1-OE2 3.28Å; L157-E207 WeakPolarHBondContact CD1-OE2 3.43Å; L157-E207 HydrophobicContact CD2-CB 4.3Å; L157-E207 HydrophobicContact CD2-CG 4.44Å
158F98.4Very high97.5Very high27 Ų2746.8 Ų46.812%0.11823%0.226CC..EExtended strand (participates in β ladder)trans-126.1133.2178.9-58.3-87.4000109.5L78 D110 A111 A156 I165 V167L78-F158 HydrophobicContact CD1-CB 4.11Å; L78-F158 HydrophobicContact CD1-CD1 3.93Å; L78-F158 HydrophobicContact CD1-CD2 4.02Å; L78-F158 HydrophobicContact CD1-CE1 4.39Å; L78-F158 HydrophobicContact CD1-CE2 4.47Å; L78-F158 HydrophobicContact CD1-CG 3.74Å; D110-F158 HydrophobicContact CB-CD1 4.41Å; D110-F158 HydrophobicContact CB-CE1 3.83Å; D110-F158 HydrophobicContact CB-CZ 4.17Å; D110-F158 WeakPolarHBondContact O-CE1 3.43Å; D110-F158 VanDerWaalsContact O-CZ 3.24Å; D110-F158 WeakPolarHBondContact O-CZ 3.47Å; A111-F158 HydrophobicContact CB-CE2 4.44Å; A111-F158 HydrophobicContact CB-CZ 4.06Å; A156-F158 HydrophobicContact CB-CE2 3.61Å; A156-F158 HydrophobicContact CB-CZ 3.73Å; F158-I165 PolarHBondContact N-O 2.9Å; F158-I165 PolarHBondContact O-N 2.62Å; F158-V167 HydrophobicContact CD2-CB 4.48Å; F158-V167 HydrophobicContact CD2-CG2 3.76Å; F158-V167 HydrophobicContact CE2-CB 3.98Å; F158-V167 HydrophobicContact CE2-CG2 3.62Å
159K97.1Very high97.6Very high153 Ų15344.7 Ų44.767%0.66520%0.204SC*.EExtended strand (participates in β ladder)trans-92.8126.2166.5-169.1172.8-178.4177.90108.8Q161 L163K159-Q161 WeakPolarHBondContact CE-O 3.41Å; K159-Q161 WeakPolarHBondContact CG-O 3.45Å; K159-L163 WeakPolarHBondContact CA-O 3.45Å
160R96.1Very high97.6Very high50 Ų5038.2 Ų38.219%0.18917%0.174CC..EExtended strand (participates in β ladder)trans-132.4115172.5-68.9-58.4-171.7-94.31.4107.9I34 V77 D110 D162 L163 I165I34-R160 HydrophobicContact CD1-CB 4.09Å; V77-R160 PolarHBondContact O-NE 3.1Å; V77-R160 PolarHBondContact O-NH2 3.24Å; D110-R160 IonicContact OD1-CZ 2.94Å; D110-R160 IonicContact OD1-NH2 3.02Å; D110-R160 PolarHBondContact OD1-NH2 2.98Å; D110-R160 IonicContact OD2-NH2 2.73Å; D110-R160 PolarHBondContact OD2-NH2 2.86Å; R160-D162 PolarHBondContact O-N 3.18Å; R160-L163 PolarHBondContact N-O 3.13Å; R160-L163 WeakPolarHBondContact O-CB 3.47Å; R160-L163 PolarHBondContact O-N 3.36Å; R160-I165 HydrophobicContact CB-CD1 4.04Å; R160-I165 HydrophobicContact CG-CD1 4.02Å
161Q92.5Very high97.7Very high60 Ų6035.1 Ų35.128%0.2816%0.163SC..THydrogen-bonded Turntrans56.1-124.6-166-43.6-175.516.900109Y32 K33 G74 S76 K159Y32-Q161 HydrophobicContact CD1-CB 4Å; Y32-Q161 VanDerWaalsContact CD1-OE1 3.25Å; Y32-Q161 HydrophobicContact CE1-CB 4.2Å; K33-Q161 PolarHBondContact O-NE2 3.25Å; G74-Q161 PolarHBondContact O-NE2 2.87Å; S76-Q161 VanDerWaalsContact OG-CG 3.27Å; S76-Q161 WeakPolarHBondContact OG-CG 3.47Å; S76-Q161 PolarHBondContact OG-NE2 3.35Å; K159-Q161 WeakPolarHBondContact CE-O 3.41Å; K159-Q161 WeakPolarHBondContact CG-O 3.45Å
162D92.8Very high97.7Very high58 Ų5834.2 Ų34.231%0.3116%0.158SC..THydrogen-bonded Turntrans-92.8-8.6176-50.2-48.2000112.9K30 Y32 R160K30-D162 IonicContact NZ-OD2 2.83Å; K30-D162 PolarHBondContact NZ-OD2 2.82Å; Y32-D162 HydrophobicContact CE1-CB 3.9Å; Y32-D162 WeakPolarHBondContact CE1-OD2 3.39Å; Y32-D162 PolarHBondContact OH-OD2 2.93Å; Y32-D162 VanDerWaalsContact OH-OD2 3.1Å; R160-D162 PolarHBondContact O-N 3.18Å
163L96.4Very high97.6Very high0 Ų035.9 Ų35.90%017%0.167CC..EExtended strand (participates in β ladder)trans-81.7136.2-174.6-54.5-176.2000111.8Y26 Y32 I34 K159 R160 I165 D210 I211 F302Y26-L163 HydrophobicContact CG-CD2 4.38Å; Y32-L163 HydrophobicContact CD1-CD1 4.2Å; Y32-L163 HydrophobicContact CD1-CD2 4.24Å; Y32-L163 HydrophobicContact CD1-CG 3.92Å; Y32-L163 HydrophobicContact CD2-CD1 4.48Å; Y32-L163 HydrophobicContact CD2-CD2 4.15Å; Y32-L163 HydrophobicContact CE1-CD2 4.3Å; Y32-L163 HydrophobicContact CE1-CG 4.31Å; Y32-L163 HydrophobicContact CE2-CD2 4.2Å; Y32-L163 HydrophobicContact CG-CD1 3.91Å; Y32-L163 HydrophobicContact CG-CD2 4.17Å; Y32-L163 HydrophobicContact CG-CG 4.04Å; I34-L163 HydrophobicContact CD1-CD1 4.1Å; I34-L163 HydrophobicContact CG1-CD1 3.97Å; K159-L163 WeakPolarHBondContact CA-O 3.45Å; R160-L163 PolarHBondContact N-O 3.13Å; R160-L163 WeakPolarHBondContact O-CB 3.47Å; R160-L163 PolarHBondContact O-N 3.36Å; L163-I165 HydrophobicContact CB-CG1 4.5Å; L163-D210 WeakPolarHBondContact CA-OD2 3.43Å; L163-D210 HydrophobicContact CD2-CB 4.36Å; L163-I211 HydrophobicContact CD1-CD1 3.78Å; L163-F302 HydrophobicContact CD1-CB 3.94Å; L163-F302 HydrophobicContact CD1-CD1 3.75Å; L163-F302 HydrophobicContact CD1-CE1 4.4Å; L163-F302 HydrophobicContact CD1-CG 3.82Å; L163-F302 HydrophobicContact CD2-CD1 3.68Å; L163-F302 HydrophobicContact CD2-CE1 3.57Å; L163-F302 HydrophobicContact CD2-CG 4.47Å; L163-F302 HydrophobicContact CD2-CZ 4.26Å; L163-F302 HydrophobicContact CG-CD1 4.39Å
164K97.5Very high97.4Very high72 Ų7230.1 Ų30.131%0.31314%0.143SC..EExtended strand (participates in β ladder)trans-95.1113.7167.5-172-173.5-56-1780109.3E207 P209 D210 I211K164-E207 PolarHBondContact NZ-O 3.12Å; K164-P209 HydrophobicContact CD-CB 4.41Å; K164-P209 HydrophobicContact CG-CB 4.34Å; K164-P209 CarbonylContact O-C 3.59Å; K164-P209 WeakPolarHBondContact O-CB 3.31Å; K164-D210 PolarHBondContact N-OD2 2.82Å; K164-D210 PolarHBondContact O-N 3.14Å; K164-I211 PolarHBondContact O-N 3.48Å
165I98.3Very high97.3Very high0 Ų029.1 Ų29.10%014%0.137CC..EExtended strand (participates in β ladder)trans-107.9123.6-179.6-53.2179000108.6I34 L78 L157 F158 R160 L163 I211 I213I34-I165 HydrophobicContact CG2-CD1 4.13Å; L78-I165 HydrophobicContact CD2-CG2 4.36Å; L157-I165 CarbonylContact C-O 3.53Å; L157-I165 WeakPolarHBondContact CA-O 3.36Å; F158-I165 PolarHBondContact N-O 2.9Å; F158-I165 PolarHBondContact O-N 2.62Å; R160-I165 HydrophobicContact CB-CD1 4.04Å; R160-I165 HydrophobicContact CG-CD1 4.02Å; L163-I165 HydrophobicContact CB-CG1 4.5Å; I165-I211 WeakPolarHBondContact CA-O 3.41Å; I165-I211 HydrophobicContact CD1-CD1 4.35Å; I165-I211 HydrophobicContact CG1-CB 4.21Å; I165-I211 HydrophobicContact CG1-CD1 4.12Å; I165-I211 HydrophobicContact CG2-CB 4.28Å; I165-I211 HydrophobicContact CG2-CG2 3.99Å; I165-I213 HydrophobicContact CG2-CD1 4.03Å
166A98.7Very high97Very high0 Ų029.6 Ų29.60%015%0.15CC..EExtended strand (participates in β ladder)trans-95.5133.8169.100000110.3A156 L157 L203 P209 I211 I212 I213A156-A166 WeakPolarHBondContact O-CA 3.29Å; L157-A166 HydrophobicContact CD2-CB 3.74Å; A166-L203 HydrophobicContact CB-CD1 3.78Å; A166-L203 HydrophobicContact CB-CD2 3.9Å; A166-L203 HydrophobicContact CB-CG 4.46Å; A166-P209 HydrophobicContact CB-CB 3.86Å; A166-P209 HydrophobicContact CB-CG 3.88Å; A166-I211 PolarHBondContact N-O 3.33Å; A166-I212 HydrophobicContact CB-CG1 4.48Å; A166-I212 HydrophobicContact CB-CG2 4.44Å; A166-I212 WeakPolarHBondContact O-CA 3.46Å; A166-I213 PolarHBondContact O-N 3.08Å
167V98.9Very high96.5Very high0 Ų031 Ų310%015%0.153CC..EExtended strand (participates in β ladder)trans-114.2116.4170.8-1780000108.2L78 L80 A111 L138 W155 A156 F158 I213 A215L78-V167 HydrophobicContact CD2-CG2 3.71Å; L80-V167 HydrophobicContact CD1-CG1 4.11Å; L80-V167 HydrophobicContact CD1-CG2 4.27Å; L80-V167 HydrophobicContact CD2-CG1 4.05Å; L80-V167 HydrophobicContact CD2-CG2 4.1Å; A111-V167 HydrophobicContact CB-CG1 4.41Å; L138-V167 HydrophobicContact CD1-CB 4.33Å; L138-V167 HydrophobicContact CD1-CG1 4.05Å; L138-V167 WeakPolarHBondContact CD1-O 3.47Å; W155-V167 CarbonylContact C-O 3.56Å; W155-V167 WeakPolarHBondContact CA-O 3.24Å; W155-V167 WeakPolarHBondContact CB-O 3.37Å; A156-V167 PolarHBondContact N-O 3.4Å; A156-V167 PolarHBondContact O-N 3.35Å; F158-V167 HydrophobicContact CD2-CB 4.48Å; F158-V167 HydrophobicContact CD2-CG2 3.76Å; F158-V167 HydrophobicContact CE2-CB 3.98Å; F158-V167 HydrophobicContact CE2-CG2 3.62Å; V167-I213 CarbonylContact C-O 3.6Å; V167-I213 VanDerWaalsContact CA-O 3.31Å; V167-I213 WeakPolarHBondContact CA-O 3.09Å; V167-A215 HydrophobicContact CG1-CB 4.13Å
168I98.9Very high96.1Very high1 Ų129.1 Ų29.11%0.00514%0.143CC..EExtended strand (participates in β ladder)trans-89.5139.6175-57.3171.4000108.5A140 W155 L170 V199 I200 L203 I212 I213 A214 A215 L245A140-I168 HydrophobicContact CB-CG2 4.33Å; W155-I168 HydrophobicContact CB-CG1 4.38Å; I168-L170 HydrophobicContact CG2-CD1 4.38Å; I168-L170 HydrophobicContact CG2-CG 4.17Å; I168-V199 HydrophobicContact CD1-CB 4.49Å; I168-V199 HydrophobicContact CD1-CG1 3.71Å; I168-V199 HydrophobicContact CG1-CG1 3.76Å; I168-V199 HydrophobicContact CG2-CG1 4.04Å; I168-I200 HydrophobicContact CD1-CG1 3.72Å; I168-L203 HydrophobicContact CD1-CD1 3.93Å; I168-L203 HydrophobicContact CG1-CD1 3.82Å; I168-I212 HydrophobicContact CD1-CG2 3.54Å; I168-I212 HydrophobicContact CG1-CG2 4.02Å; I168-I213 PolarHBondContact N-O 3.23Å; I168-A214 CarbonylContact O-C 3.47Å; I168-A214 WeakPolarHBondContact O-CA 3.49Å; I168-A215 PolarHBondContact O-N 3.02Å; I168-L245 HydrophobicContact CD1-CD2 4.2Å
169G98.9Very high95.5Very high0 Ų027.9 Ų27.90%014%0.137CC..EExtended strand (participates in β ladder)trans-101.3138.3169.100000111.6S139 A140 P154 A215S139-G169 CarbonylContact C-O 3.44Å; S139-G169 WeakPolarHBondContact CA-O 3.49Å; A140-G169 WeakPolarHBondContact CB-O 3.41Å; A140-G169 PolarHBondContact N-O 2.99Å; P154-G169 PolarHBondContact O-N 3.41Å; G169-A215 CarbonylContact C-O 3.55Å; G169-A215 VanDerWaalsContact CA-O 3.28Å; G169-A215 WeakPolarHBondContact CA-O 3.25Å
170L98.9Very high94.9Very high1 Ų121.2 Ų21.21%0.00511%0.109CC..EExtended strand (participates in β ladder)trans-141.5145172.9-65.3158000110.9A140 N141 I168 P192 E195 A196 A215 T216 H217 M218 M236A140-L170 HydrophobicContact CB-CD2 3.96Å; N141-L170 HydrophobicContact CB-CD2 4.24Å; N141-L170 WeakPolarHBondContact OD1-CA 3.47Å; I168-L170 HydrophobicContact CG2-CD1 4.38Å; I168-L170 HydrophobicContact CG2-CG 4.17Å; L170-P192 HydrophobicContact CB-CB 4.31Å; L170-P192 HydrophobicContact CD2-CB 4.15Å; L170-E195 HydrophobicContact CD2-CB 4.45Å; L170-A196 HydrophobicContact CD1-CB 3.84Å; L170-A215 PolarHBondContact N-O 2.7Å; L170-A215 VanDerWaalsContact N-O 3.07Å; L170-T216 HydrophobicContact CB-CG2 3.99Å; L170-T216 HydrophobicContact CD1-CG2 4.12Å; L170-T216 CarbonylContact O-C 3.57Å; L170-T216 VanDerWaalsContact O-CA 3.28Å; L170-T216 WeakPolarHBondContact O-CA 3.37Å; L170-H217 PolarHBondContact O-N 3.42Å; L170-M218 HydrophobicContact CB-SD 4.31Å; L170-M236 HydrophobicContact CD1-CE 4.2Å; L170-M236 HydrophobicContact CD1-SD 3.37Å; L170-M236 WeakPolarHBondContact CD1-SD 3.35Å
171T98.8Very high94.3Very high0 Ų020.5 Ų20.50%011%0.111CC..EExtended strand (participates in β ladder)trans-122.7140.5-177.9-51.80000109.2I114 S139 N141 I142 D173 T175 P192I114-T171 HydrophobicContact CG2-CG2 4.41Å; I114-T171 WeakPolarHBondContact O-CB 3.48Å; I114-T171 VanDerWaalsContact O-CG2 3.26Å; I114-T171 WeakPolarHBondContact O-CG2 3.49Å; I114-T171 PolarHBondContact O-OG1 3Å; S139-T171 PolarHBondContact OG-OG1 2.68Å; N141-T171 PolarHBondContact ND2-O 2.99Å; N141-T171 PolarHBondContact OD1-N 3Å; N141-T171 PolarHBondContact OD1-O 2.96Å; I142-T171 HydrophobicContact CD1-CG2 4.17Å; T171-D173 PolarHBondContact O-N 2.7Å; T171-T175 WeakPolarHBondContact CG2-OG1 3.44Å; T171-P192 WeakPolarHBondContact O-CG 3.35Å
172T98.1Very high93.9Very high0 Ų021.9 Ų21.90%012%0.117CC..  trans-51.7131.1175.1-174.40000111.8N116 D174 T175 I178 H217N116-T172 HydrophobicContact CB-CG2 4.47Å; T172-D174 HydrophobicContact CG2-CB 4.38Å; T172-D174 PolarHBondContact O-N 3.06Å; T172-D174 WeakPolarHBondContact OG1-CB 3.43Å; T172-D174 PolarHBondContact OG1-N 3.29Å; T172-T175 WeakPolarHBondContact CG2-OG1 3.41Å; T172-T175 VanDerWaalsContact O-CB 3.31Å; T172-T175 WeakPolarHBondContact O-CB 3.28Å; T172-T175 PolarHBondContact O-N 3.41Å; T172-T175 VanDerWaalsContact O-N 3.09Å; T172-T175 PolarHBondContact O-OG1 3.04Å; T172-I178 HydrophobicContact CG2-CD1 4.23Å; T172-H217 VanDerWaalsContact CB-O 3.29Å; T172-H217 WeakPolarHBondContact CB-O 3.37Å; T172-H217 PolarHBondContact N-O 2.91Å
173D96.2Very high93.7Very high46 Ų4622.5 Ų22.525%0.24612%0.116CC..THydrogen-bonded Turntrans-69.4-14.9174.752.2-32.5000112.5T171 T175 A176 F189 P192 A230T171-D173 PolarHBondContact O-N 2.7Å; D173-T175 PolarHBondContact O-N 3.47Å; D173-A176 PolarHBondContact O-N 3.25Å; D173-F189 HydrophobicContact CB-CB 4.42Å; D173-P192 WeakPolarHBondContact OD1-CD 3.4Å; D173-A230 WeakPolarHBondContact OD1-CB 3.35Å
174D94.1Very high93.3Very high21 Ų2123.2 Ų23.211%0.11212%0.119CC..THydrogen-bonded Turntrans-64.1-14.1168.4-117.13.8000112.7T172 A176 K177 I178 N229 A230T172-D174 HydrophobicContact CG2-CB 4.38Å; T172-D174 PolarHBondContact O-N 3.06Å; T172-D174 WeakPolarHBondContact OG1-CB 3.43Å; T172-D174 PolarHBondContact OG1-N 3.29Å; D174-A176 PolarHBondContact O-N 3.43Å; D174-A176 VanDerWaalsContact O-N 3.11Å; D174-K177 CarbonylContact O-C 3.59Å; D174-K177 WeakPolarHBondContact O-CA 3.27Å; D174-K177 VanDerWaalsContact O-CB 3.31Å; D174-K177 WeakPolarHBondContact O-CB 3.19Å; D174-K177 PolarHBondContact O-N 3.33Å; D174-K177 WeakPolarHBondContact OD1-CE 3.23Å; D174-K177 IonicContact OD1-NZ 2.84Å; D174-K177 PolarHBondContact OD1-NZ 3.05Å; D174-K177 IonicContact OD2-NZ 3.34Å; D174-K177 PolarHBondContact OD2-NZ 3.45Å; D174-I178 HydrophobicContact CB-CD1 4.41Å; D174-I178 HydrophobicContact CB-CG2 4.48Å; D174-I178 WeakPolarHBondContact O-CG1 3.47Å; D174-I178 PolarHBondContact O-N 3.41Å; D174-N229 VanDerWaalsContact OD2-CA 3.26Å; D174-N229 WeakPolarHBondContact OD2-CA 3.3Å; D174-A230 HydrophobicContact CB-CB 3.67Å; D174-A230 PolarHBondContact OD2-N 3.31Å
175T95.7Very high92.8Very high0 Ų025.3 Ų25.30%014%0.138CC..Hα-helixtrans-51.8-36.2175.6-57.30000111.9N116 F119 T171 T172 D173 K177 I178 G179 F184 F189N116-T175 HydrophobicContact CB-CG2 3.83Å; N116-T175 WeakPolarHBondContact CB-OG1 3.39Å; F119-T175 HydrophobicContact CD2-CG2 3.87Å; F119-T175 HydrophobicContact CE2-CG2 4.39Å; T171-T175 WeakPolarHBondContact CG2-OG1 3.44Å; T172-T175 WeakPolarHBondContact CG2-OG1 3.41Å; T172-T175 VanDerWaalsContact O-CB 3.31Å; T172-T175 WeakPolarHBondContact O-CB 3.28Å; T172-T175 PolarHBondContact O-N 3.41Å; T172-T175 VanDerWaalsContact O-N 3.09Å; T172-T175 PolarHBondContact O-OG1 3.04Å; D173-T175 PolarHBondContact O-N 3.47Å; T175-K177 PolarHBondContact O-N 2.99Å; T175-I178 PolarHBondContact O-N 3.12Å; T175-G179 PolarHBondContact O-N 3.43Å; T175-F184 HydrophobicContact CG2-CE1 4.34Å; T175-F184 HydrophobicContact CG2-CZ 3.79Å; T175-F184 WeakPolarHBondContact O-CE2 3.33Å; T175-F184 WeakPolarHBondContact O-CZ 3.39Å; T175-F189 HydrophobicContact CG2-CD1 4.13Å; T175-F189 HydrophobicContact CG2-CE1 3.4Å; T175-F189 HydrophobicContact CG2-CE2 4.15Å; T175-F189 HydrophobicContact CG2-CZ 3.41Å; T175-F189 VanDerWaalsContact CG2-CZ 3.41Å
176A92.8Very high92.6Very high52 Ų5227.8 Ų27.843%0.4315%0.151SC..Hα-helixtrans-59.3-27.7175.400000113.7D173 D174 F189D173-A176 PolarHBondContact O-N 3.25Å; D174-A176 PolarHBondContact O-N 3.43Å; D174-A176 VanDerWaalsContact O-N 3.11Å; A176-F189 HydrophobicContact CB-CD2 3.79Å; A176-F189 HydrophobicContact CB-CE2 4.43Å; A176-F189 HydrophobicContact CB-CG 4.5Å
177K88.9Confident92.5Very high47 Ų4728.3 Ų28.320%0.20415%0.154CC..Hα-helixtrans-94.5-41.6179.7-173.7-171.477.7-151.10111.8D174 T175 S228 G503 D504D174-K177 CarbonylContact O-C 3.59Å; D174-K177 WeakPolarHBondContact O-CA 3.27Å; D174-K177 VanDerWaalsContact O-CB 3.31Å; D174-K177 WeakPolarHBondContact O-CB 3.19Å; D174-K177 PolarHBondContact O-N 3.33Å; D174-K177 WeakPolarHBondContact OD1-CE 3.23Å; D174-K177 IonicContact OD1-NZ 2.84Å; D174-K177 PolarHBondContact OD1-NZ 3.05Å; D174-K177 IonicContact OD2-NZ 3.34Å; D174-K177 PolarHBondContact OD2-NZ 3.45Å; T175-K177 PolarHBondContact O-N 2.99Å; K177-S228 PolarHBondContact NZ-O 3.08Å; K177-S228 VanDerWaalsContact NZ-O 3.1Å; K177-G503 CarbonylContact O-C 3.5Å; K177-G503 WeakPolarHBondContact O-CA 3.44Å; K177-D504 PolarHBondContact O-N 3.42Å
178I89.7Confident92.4Very high24 Ų2432 Ų3212%0.12317%0.171CC..Hα-helixtrans-98.8-16.9-168.770.7-178.6000114.1N116 T172 D174 T175 H252 F498N116-I178 HydrophobicContact CB-CD1 3.89Å; N116-I178 HydrophobicContact CB-CG1 4Å; T172-I178 HydrophobicContact CG2-CD1 4.23Å; D174-I178 HydrophobicContact CB-CD1 4.41Å; D174-I178 HydrophobicContact CB-CG2 4.48Å; D174-I178 WeakPolarHBondContact O-CG1 3.47Å; D174-I178 PolarHBondContact O-N 3.41Å; T175-I178 PolarHBondContact O-N 3.12Å; I178-H252 WeakPolarHBondContact CD1-CE1 3.35Å; I178-F498 WeakPolarHBondContact O-CE2 3.43Å
179G85.8Confident92.3Very high0 Ų033.1 Ų33.10%018%0.176CC..SBendtrans-87.1178.1168.300000111.6T175 P181 F184 F498T175-G179 PolarHBondContact O-N 3.43Å; G179-P181 WeakPolarHBondContact O-CD 3.29Å; G179-F184 VanDerWaalsContact C-CE2 3.45Å; G179-F498 WeakPolarHBondContact O-CE2 3.44Å
180N84.2Confident92.2Very high14 Ų1436.9 Ų36.98%0.07519%0.19CC..  trans-72.7113.2-177.9-173.9-12.9000111.8E182 Y183 F184N180-E182 PolarHBondContact O-N 3.31Å; N180-E182 VanDerWaalsContact O-N 3.08Å; N180-E182 VanDerWaalsContact OD1-CB 3.31Å; N180-E182 WeakPolarHBondContact OD1-CB 3.41Å; N180-E182 WeakPolarHBondContact OD1-CG 3.35Å; N180-E182 PolarHBondContact OD1-N 2.77Å; N180-Y183 HydrophobicContact CB-CD2 3.72Å; N180-Y183 HydrophobicContact CB-CE2 3.97Å; N180-Y183 HydrophobicContact CB-CG 4.43Å; N180-Y183 VanDerWaalsContact ND2-CE2 3.33Å; N180-Y183 WeakPolarHBondContact ND2-CE2 3.17Å; N180-Y183 PolarHBondContact O-N 2.8Å; N180-F184 WeakPolarHBondContact O-CD2 3.27Å
181P83.8Confident92.2Very high35 Ų3541.8 Ų41.823%0.22721%0.212CC..G310 helixtrans-59.5-25.4-178.2-23.835.8000114.2G179 Y183 F184G179-P181 WeakPolarHBondContact O-CD 3.29Å; P181-Y183 PolarHBondContact O-N 2.88Å; P181-F184 PolarHBondContact O-N 3.04Å
182E85.2Confident92.2Very high89 Ų8941.9 Ų41.942%0.41621%0.212SC..G310 helixtrans-61-26.1177.1-62.7177.7-179.700112N180 N497N180-E182 PolarHBondContact O-N 3.31Å; N180-E182 VanDerWaalsContact O-N 3.08Å; N180-E182 VanDerWaalsContact OD1-CB 3.31Å; N180-E182 WeakPolarHBondContact OD1-CB 3.41Å; N180-E182 WeakPolarHBondContact OD1-CG 3.35Å; N180-E182 PolarHBondContact OD1-N 2.77Å; E182-N497 PolarHBondContact OE1-ND2 3.03Å
183Y87.2Confident92.2Very high70 Ų7042.2 Ų42.228%0.27522%0.215SC..G310 helixtrans-96.4-0.3-178.1-54.6-30.8000114F119 D120 N121 P122 N180 P181F119-Y183 WeakPolarHBondContact O-CD2 3.27Å; D120-Y183 WeakPolarHBondContact O-CE2 3.32Å; N121-Y183 VanDerWaalsContact C-CD2 3.45Å; N121-Y183 WeakPolarHBondContact O-CD2 3.34Å; P122-Y183 HydrophobicContact CB-CD1 4.48Å; P122-Y183 HydrophobicContact CB-CE1 4.33Å; P122-Y183 HydrophobicContact CG-CD1 4.36Å; P122-Y183 HydrophobicContact CG-CE1 3.74Å; P122-Y183 HydrophobicContact CG-CE2 4.29Å; N180-Y183 HydrophobicContact CB-CD2 3.72Å; N180-Y183 HydrophobicContact CB-CE2 3.97Å; N180-Y183 HydrophobicContact CB-CG 4.43Å; N180-Y183 VanDerWaalsContact ND2-CE2 3.33Å; N180-Y183 WeakPolarHBondContact ND2-CE2 3.17Å; N180-Y183 PolarHBondContact O-N 2.8Å; P181-Y183 PolarHBondContact O-N 2.88Å
184F88.3Confident92.3Very high15 Ų1543.8 Ų43.87%0.06622%0.223CC..  trans-105.812.6-176.3-57.8-37.1000115.3F119 K145 T175 G179 N180 P181 D186 I187 F189F119-F184 HydrophobicContact CB-CE1 3.48Å; F119-F184 VanDerWaalsContact CB-CE1 3.48Å; F119-F184 HydrophobicContact CB-CZ 3.7Å; F119-F184 AromaticContact CD1-CE1 3.76Å; F119-F184 HydrophobicContact CD1-CE1 3.76Å; F119-F184 HydrophobicContact CD2-CE1 4.32Å; F119-F184 AromaticContact CG-CE1 3.62Å; F119-F184 HydrophobicContact CG-CE1 3.62Å; F119-F184 HydrophobicContact CG-CZ 4.19Å; K145-F184 PolarHBondContact NZ-O 2.73Å; T175-F184 HydrophobicContact CG2-CE1 4.34Å; T175-F184 HydrophobicContact CG2-CZ 3.79Å; T175-F184 WeakPolarHBondContact O-CE2 3.33Å; T175-F184 WeakPolarHBondContact O-CZ 3.39Å; G179-F184 VanDerWaalsContact C-CE2 3.45Å; N180-F184 WeakPolarHBondContact O-CD2 3.27Å; P181-F184 PolarHBondContact O-N 3.04Å; F184-D186 VanDerWaalsContact C-N 3.3Å; F184-D186 PolarHBondContact O-N 3.28Å; F184-I187 HydrophobicContact CD1-CB 4.41Å; F184-I187 HydrophobicContact CD1-CD1 4.31Å; F184-I187 PolarHBondContact O-N 2.79Å; F184-I187 VanDerWaalsContact O-N 3.14Å; F184-F189 AromaticContact CD1-CE2 3.64Å; F184-F189 HydrophobicContact CD1-CE2 3.64Å; F184-F189 AromaticContact CD1-CZ 3.88Å; F184-F189 HydrophobicContact CD1-CZ 3.88Å; F184-F189 HydrophobicContact CD2-CE2 4.32Å; F184-F189 AromaticContact CE1-CE2 3.72Å; F184-F189 HydrophobicContact CE1-CE2 3.72Å; F184-F189 AromaticContact CE1-CZ 3.55Å; F184-F189 HydrophobicContact CE1-CZ 3.55Å; F184-F189 HydrophobicContact CE2-CE2 4.41Å; F184-F189 AromaticContact CG-CE2 3.96Å; F184-F189 HydrophobicContact CG-CE2 3.96Å; F184-F189 HydrophobicContact CZ-CE2 4.13Å; F184-F189 HydrophobicContact CZ-CZ 4.04Å
185T87.5Confident92.5Very high117 Ų11743.2 Ų43.272%0.71822%0.22SC*.THydrogen-bonded Turntrans-52.8-45.1-176.852.10000112.7K145K145-T185 PolarHBondContact NZ-O 3.24Å; K145-T185 VanDerWaalsContact NZ-O 3.14Å
186D93.9Very high92.6Very high52 Ų5243.2 Ų43.228%0.27822%0.22SC..THydrogen-bonded Turntrans-107.720.2178.4-164.530.9000114Q144 K145 S146 F184Q144-D186 WeakPolarHBondContact CA-O 3.48Å; Q144-D186 WeakPolarHBondContact CG-OD2 3.23Å; Q144-D186 PolarHBondContact NE2-OD2 2.8Å; K145-D186 WeakPolarHBondContact CB-OD1 3.41Å; K145-D186 PolarHBondContact N-O 2.94Å; K145-D186 PolarHBondContact N-OD1 2.81Å; S146-D186 VanDerWaalsContact CB-OD1 3.26Å; S146-D186 WeakPolarHBondContact CB-OD1 3.33Å; S146-D186 WeakPolarHBondContact CB-OD2 3.24Å; S146-D186 PolarHBondContact N-OD1 3.33Å; S146-D186 PolarHBondContact OG-OD1 2.87Å; S146-D186 PolarHBondContact OG-OD2 3.21Å; F184-D186 VanDerWaalsContact C-N 3.3Å; F184-D186 PolarHBondContact O-N 3.28Å
187I96.5Very high92.9Very high11 Ų1144.7 Ų44.76%0.05622%0.217CC..EExtended strand (participates in β ladder)trans-118.8132.5-177.5-56.5-178.8000110.5F119 I142 Y143 K145 L151 F184 F189F119-I187 HydrophobicContact CD1-CD1 4.3Å; F119-I187 HydrophobicContact CE1-CD1 3.88Å; I142-I187 HydrophobicContact CG2-CG2 3.62Å; Y143-I187 WeakPolarHBondContact O-CA 3.37Å; K145-I187 WeakPolarHBondContact CE-O 3.38Å; K145-I187 PolarHBondContact NZ-O 3.31Å; L151-I187 HydrophobicContact CD2-CD1 3.77Å; L151-I187 HydrophobicContact CD2-CG1 4.07Å; L151-I187 HydrophobicContact CD2-CG2 4.41Å; F184-I187 HydrophobicContact CD1-CB 4.41Å; F184-I187 HydrophobicContact CD1-CD1 4.31Å; F184-I187 PolarHBondContact O-N 2.79Å; F184-I187 VanDerWaalsContact O-N 3.14Å; I187-F189 HydrophobicContact CB-CE2 4.42Å; I187-F189 HydrophobicContact CG2-CD2 4.19Å; I187-F189 HydrophobicContact CG2-CE1 4.42Å; I187-F189 HydrophobicContact CG2-CE2 3.61Å; I187-F189 HydrophobicContact CG2-CZ 3.73Å
188E96.3Very high93.4Very high77 Ų7746.8 Ų46.836%0.3623%0.23SC..EExtended strand (participates in β ladder)trans-115.5130.9172.7177.2-175.5-14100109.7Y143 K145 R190Y143-E188 PolarHBondContact N-O 3.27Å; Y143-E188 PolarHBondContact O-N 2.79Å; K145-E188 HydrophobicContact CG-CB 3.89Å; E188-R190 HydrophobicContact CG-CG 4.08Å; E188-R190 IonicContact OE2-CZ 3.84Å; E188-R190 IonicContact OE2-NE 3.19Å; E188-R190 PolarHBondContact OE2-NE 2.91Å; E188-R190 IonicContact OE2-NH2 3.99Å; E188-R190 PolarHBondContact OE2-NH2 2.87Å
189F97.2Very high93.8Very high24 Ų2445.6 Ų45.611%0.10522%0.224CC..EExtended strand (participates in β ladder)trans-104.4113.6171.7-60.6-93.5000108.4F119 I142 D173 T175 A176 F184 I187F119-F189 HydrophobicContact CD2-CE1 4.43Å; F119-F189 HydrophobicContact CD2-CZ 4.3Å; F119-F189 AromaticContact CE2-CE1 3.92Å; F119-F189 HydrophobicContact CE2-CE1 3.92Å; F119-F189 HydrophobicContact CE2-CZ 4.08Å; F119-F189 HydrophobicContact CZ-CE1 4.24Å; F119-F189 HydrophobicContact CZ-CZ 4.22Å; I142-F189 HydrophobicContact CD1-CD1 4.17Å; I142-F189 HydrophobicContact CD1-CE1 3.78Å; I142-F189 HydrophobicContact CG1-CD1 3.73Å; I142-F189 HydrophobicContact CG1-CE1 3.8Å; I142-F189 HydrophobicContact CG2-CE1 4.22Å; D173-F189 HydrophobicContact CB-CB 4.42Å; T175-F189 HydrophobicContact CG2-CD1 4.13Å; T175-F189 HydrophobicContact CG2-CE1 3.4Å; T175-F189 HydrophobicContact CG2-CE2 4.15Å; T175-F189 HydrophobicContact CG2-CZ 3.41Å; T175-F189 VanDerWaalsContact CG2-CZ 3.41Å; A176-F189 HydrophobicContact CB-CD2 3.79Å; A176-F189 HydrophobicContact CB-CE2 4.43Å; A176-F189 HydrophobicContact CB-CG 4.5Å; F184-F189 AromaticContact CD1-CE2 3.64Å; F184-F189 HydrophobicContact CD1-CE2 3.64Å; F184-F189 AromaticContact CD1-CZ 3.88Å; F184-F189 HydrophobicContact CD1-CZ 3.88Å; F184-F189 HydrophobicContact CD2-CE2 4.32Å; F184-F189 AromaticContact CE1-CE2 3.72Å; F184-F189 HydrophobicContact CE1-CE2 3.72Å; F184-F189 AromaticContact CE1-CZ 3.55Å; F184-F189 HydrophobicContact CE1-CZ 3.55Å; F184-F189 HydrophobicContact CE2-CE2 4.41Å; F184-F189 AromaticContact CG-CE2 3.96Å; F184-F189 HydrophobicContact CG-CE2 3.96Å; F184-F189 HydrophobicContact CZ-CE2 4.13Å; F184-F189 HydrophobicContact CZ-CZ 4.04Å; I187-F189 HydrophobicContact CB-CE2 4.42Å; I187-F189 HydrophobicContact CG2-CD2 4.19Å; I187-F189 HydrophobicContact CG2-CE1 4.42Å; I187-F189 HydrophobicContact CG2-CE2 3.61Å; I187-F189 HydrophobicContact CG2-CZ 3.73Å
190R97.9Very high94.4Very high80 Ų8045.9 Ų45.930%0.30223%0.225SC..  trans-92.2159.8178.6-63.4-172.8-175.4168.24.2110.8N141 Y143 E188 P192 E195N141-R190 HydrophobicContact CB-CB 4.45Å; N141-R190 WeakPolarHBondContact CB-O 3.41Å; N141-R190 PolarHBondContact ND2-O 2.88Å; N141-R190 PolarHBondContact O-N 2.79Å; Y143-R190 HydrophobicContact CD2-CG 3.96Å; Y143-R190 HydrophobicContact CE2-CG 4.27Å; Y143-R190 VanDerWaalsContact CZ-NH1 3.28Å; E188-R190 HydrophobicContact CG-CG 4.08Å; E188-R190 IonicContact OE2-CZ 3.84Å; E188-R190 IonicContact OE2-NE 3.19Å; E188-R190 PolarHBondContact OE2-NE 2.91Å; E188-R190 IonicContact OE2-NH2 3.99Å; E188-R190 PolarHBondContact OE2-NH2 2.87Å; R190-P192 WeakPolarHBondContact O-CD 3.43Å; R190-E195 HydrophobicContact CB-CG 4.01Å; R190-E195 VanDerWaalsContact CD-OE1 3.25Å; R190-E195 WeakPolarHBondContact CD-OE1 3.38Å; R190-E195 IonicContact NH1-OE1 2.84Å; R190-E195 PolarHBondContact NH1-OE1 2.69Å
191K98.1Very high95Very high104 Ų10450 Ų5045%0.45224%0.244SC..  trans-59.4119.2-179.9-172.2176.8178.2-171.90111A193 D194 E195K191-A193 VanDerWaalsContact C-N 3.34Å; K191-A193 PolarHBondContact O-N 3.19Å; K191-D194 HydrophobicContact CB-CB 4.47Å; K191-D194 WeakPolarHBondContact CD-OD2 3.29Å; K191-D194 PolarHBondContact O-N 2.84Å; K191-D194 VanDerWaalsContact O-N 3.16Å; K191-E195 PolarHBondContact O-N 3.48Å
192P98.5Very high95.7Very high2 Ų252 Ų521%0.01325%0.25CS..Hα-helixtrans-58.7-41.4-173.9-2936.1000114L170 T171 D173 R190 D194 E195 A196 M218L170-P192 HydrophobicContact CB-CB 4.31Å; L170-P192 HydrophobicContact CD2-CB 4.15Å; T171-P192 WeakPolarHBondContact O-CG 3.35Å; D173-P192 WeakPolarHBondContact OD1-CD 3.4Å; R190-P192 WeakPolarHBondContact O-CD 3.43Å; P192-D194 VanDerWaalsContact C-N 3.27Å; P192-D194 PolarHBondContact O-N 2.9Å; P192-E195 PolarHBondContact O-N 2.97Å; P192-A196 VanDerWaalsContact O-CB 3.24Å; P192-A196 WeakPolarHBondContact O-CB 3.31Å; P192-A196 PolarHBondContact O-N 2.7Å; P192-M218 HydrophobicContact CB-CE 3.53Å; P192-M218 HydrophobicContact CB-CG 4.47Å; P192-M218 HydrophobicContact CB-SD 3.35Å; P192-M218 WeakPolarHBondContact CB-SD 2.89Å; P192-M218 HydrophobicContact CG-CE 3.69Å; P192-M218 HydrophobicContact CG-CG 4.36Å; P192-M218 HydrophobicContact CG-SD 3.8Å
193A98Very high96.3Very high7 Ų747.7 Ų47.76%0.05823%0.23CC..Hα-helixtrans-64.9-29.2-178.300000113.6K191 K197 M236 A239K191-A193 VanDerWaalsContact C-N 3.34Å; K191-A193 PolarHBondContact O-N 3.19Å; A193-K197 WeakPolarHBondContact O-CG 3.43Å; A193-K197 PolarHBondContact O-N 2.83Å; A193-M236 HydrophobicContact CB-CB 4.45Å; A193-M236 HydrophobicContact CB-CG 4.1Å; A193-A239 HydrophobicContact CB-CB 4.21Å
194D98.4Very high96.8Very high78 Ų7849.4 Ų49.442%0.41724%0.241SC..Hα-helixtrans-78.3-43177.7-66.1-17.8000110.2K191 P192 K197 L198K191-D194 HydrophobicContact CB-CB 4.47Å; K191-D194 WeakPolarHBondContact CD-OD2 3.29Å; K191-D194 PolarHBondContact O-N 2.84Å; K191-D194 VanDerWaalsContact O-N 3.16Å; P192-D194 VanDerWaalsContact C-N 3.27Å; P192-D194 PolarHBondContact O-N 2.9Å; D194-K197 PolarHBondContact O-N 2.88Å; D194-L198 PolarHBondContact O-N 3.3Å
195E98.6Very high97.2Very high9 Ų954.5 Ų54.54%0.04227%0.265CS..Hα-helixtrans-66.4-36.3175.2-71.2-66.4158.200112.6N141 Y143 R150 L170 R190 K191 P192 K197 L198 V199N141-E195 HydrophobicContact CB-CB 3.85Å; N141-E195 HydrophobicContact CB-CG 3.71Å; Y143-E195 HydrophobicContact CE2-CG 4.5Å; Y143-E195 PolarHBondContact OH-OE1 2.64Å; Y143-E195 PolarHBondContact OH-OE2 2.87Å; R150-E195 IonicContact CZ-OE2 2.8Å; R150-E195 IonicContact NH2-OE2 2.8Å; R150-E195 PolarHBondContact NH2-OE2 2.98Å; L170-E195 HydrophobicContact CD2-CB 4.45Å; R190-E195 HydrophobicContact CB-CG 4.01Å; R190-E195 VanDerWaalsContact CD-OE1 3.25Å; R190-E195 WeakPolarHBondContact CD-OE1 3.38Å; R190-E195 IonicContact NH1-OE1 2.84Å; R190-E195 PolarHBondContact NH1-OE1 2.69Å; K191-E195 PolarHBondContact O-N 3.48Å; P192-E195 PolarHBondContact O-N 2.97Å; E195-K197 VanDerWaalsContact C-N 3.32Å; E195-K197 PolarHBondContact O-N 3.33Å; E195-L198 PolarHBondContact O-N 2.98Å; E195-V199 WeakPolarHBondContact O-CB 3.07Å; E195-V199 WeakPolarHBondContact O-CG2 3.4Å; E195-V199 PolarHBondContact O-N 2.9Å
196A98.7Very high97.6Very high1 Ų152.5 Ų52.51%0.00825%0.252CS..Hα-helixtrans-58.6-43.1174.200000111.6L170 P192 V199 I200 M236 L240L170-A196 HydrophobicContact CD1-CB 3.84Å; P192-A196 VanDerWaalsContact O-CB 3.24Å; P192-A196 WeakPolarHBondContact O-CB 3.31Å; P192-A196 PolarHBondContact O-N 2.7Å; A196-V199 PolarHBondContact O-N 2.76Å; A196-I200 WeakPolarHBondContact O-CB 3.49Å; A196-I200 WeakPolarHBondContact O-CD1 3.5Å; A196-I200 WeakPolarHBondContact O-CG1 3.34Å; A196-I200 PolarHBondContact O-N 3.38Å; A196-M236 HydrophobicContact CB-SD 4.24Å; A196-L240 HydrophobicContact CB-CD1 4.46Å; A196-L240 HydrophobicContact CB-CD2 3.94Å
197K98.4Very high97.8Very high83 Ų8353.3 Ų53.336%0.36125%0.254SS..Hα-helixtrans-61.7-45.4176.2-69.4167.7-175.1171.60111.8A193 D194 E195 Q201 A239 L240A193-K197 WeakPolarHBondContact O-CG 3.43Å; A193-K197 PolarHBondContact O-N 2.83Å; D194-K197 PolarHBondContact O-N 2.88Å; E195-K197 VanDerWaalsContact C-N 3.32Å; E195-K197 PolarHBondContact O-N 3.33Å; K197-Q201 WeakPolarHBondContact O-CB 3.15Å; K197-Q201 PolarHBondContact O-N 3.2Å; K197-A239 WeakPolarHBondContact CE-O 3.49Å; K197-A239 PolarHBondContact NZ-O 3.07Å; K197-L240 HydrophobicContact CG-CD2 3.64Å
198L98.2Very high97.7Very high90 Ų9058.9 Ų58.947%0.47128%0.278SS..Hα-helixtrans-62.4-47.2179.3-66.1175.6000111.2D194 E195 Q201 E202D194-L198 PolarHBondContact O-N 3.3Å; E195-L198 PolarHBondContact O-N 2.98Å; L198-Q201 PolarHBondContact O-N 3.05Å; L198-E202 WeakPolarHBondContact O-CB 3.19Å; L198-E202 PolarHBondContact O-N 3.09Å
199V98.4Very high97.7Very high0 Ų056.2 Ų56.20%027%0.268CS..Hα-helixtrans-67.8-41-179.3168.10000112.3A140 P154 W155 I168 E195 A196 Q201 E202 L203A140-V199 HydrophobicContact CB-CG2 3.81Å; P154-V199 HydrophobicContact CB-CG2 4.15Å; W155-V199 HydrophobicContact CD2-CG1 4.32Å; W155-V199 HydrophobicContact CE3-CB 4.38Å; W155-V199 HydrophobicContact CE3-CG1 3.38Å; W155-V199 HydrophobicContact CE3-CG2 4.23Å; W155-V199 HydrophobicContact CZ3-CB 4.48Å; W155-V199 HydrophobicContact CZ3-CG1 3.88Å; W155-V199 HydrophobicContact CZ3-CG2 4.13Å; I168-V199 HydrophobicContact CD1-CB 4.49Å; I168-V199 HydrophobicContact CD1-CG1 3.71Å; I168-V199 HydrophobicContact CG1-CG1 3.76Å; I168-V199 HydrophobicContact CG2-CG1 4.04Å; E195-V199 WeakPolarHBondContact O-CB 3.07Å; E195-V199 WeakPolarHBondContact O-CG2 3.4Å; E195-V199 PolarHBondContact O-N 2.9Å; A196-V199 PolarHBondContact O-N 2.76Å; V199-Q201 VanDerWaalsContact C-N 3.31Å; V199-Q201 PolarHBondContact O-N 3.09Å; V199-E202 PolarHBondContact O-N 3.27Å; V199-L203 HydrophobicContact CG1-CD1 3.84Å; V199-L203 HydrophobicContact CG1-CG 4.32Å; V199-L203 WeakPolarHBondContact O-CB 3.35Å; V199-L203 WeakPolarHBondContact O-CG 3.25Å; V199-L203 PolarHBondContact O-N 2.6Å
200I98.5Very high97.7Very high6 Ų656.7 Ų56.73%0.03127%0.271CS..Hα-helixtrans-60.1-45.5175.2-71.9164.8000110I168 A196 L203 Q204 I212 L240 L245I168-I200 HydrophobicContact CD1-CG1 3.72Å; A196-I200 WeakPolarHBondContact O-CB 3.49Å; A196-I200 WeakPolarHBondContact O-CD1 3.5Å; A196-I200 WeakPolarHBondContact O-CG1 3.34Å; A196-I200 PolarHBondContact O-N 3.38Å; I200-L203 PolarHBondContact O-N 2.94Å; I200-Q204 HydrophobicContact CG2-CG 4.5Å; I200-Q204 WeakPolarHBondContact O-CB 3.28Å; I200-Q204 VanDerWaalsContact O-CG 3.23Å; I200-Q204 WeakPolarHBondContact O-CG 3.5Å; I200-Q204 PolarHBondContact O-N 3Å; I200-I212 HydrophobicContact CG2-CD1 4.2Å; I200-L240 HydrophobicContact CD1-CD1 4.06Å; I200-L240 HydrophobicContact CD1-CD2 3.89Å; I200-L245 HydrophobicContact CD1-CD2 3.8Å; I200-L245 HydrophobicContact CD1-CG 4.07Å; I200-L245 HydrophobicContact CG1-CD2 4.13Å
201Q98Very high97.7Very high101 Ų10153.1 Ų53.147%0.47226%0.258SS..Hα-helixtrans-62.4-43.8177.5-177179.51100111.7K197 L198 V199 Q204 Q205K197-Q201 WeakPolarHBondContact O-CB 3.15Å; K197-Q201 PolarHBondContact O-N 3.2Å; L198-Q201 PolarHBondContact O-N 3.05Å; V199-Q201 VanDerWaalsContact C-N 3.31Å; V199-Q201 PolarHBondContact O-N 3.09Å; Q201-Q204 PolarHBondContact O-N 2.76Å; Q201-Q205 VanDerWaalsContact O-CG 3.3Å; Q201-Q205 WeakPolarHBondContact O-CG 3.3Å; Q201-Q205 PolarHBondContact O-N 2.86Å; Q201-Q205 VanDerWaalsContact O-N 3.12Å
202E98.3Very high97.7Very high75 Ų7548.8 Ų48.835%0.3524%0.24SC..Hα-helixtrans-60.9-52.1177.2-173.9173.7179.900111W155 L198 V199 Q204 Q205 T206W155-E202 HydrophobicContact CH2-CG 4.01Å; W155-E202 WeakPolarHBondContact CH2-OE1 3.19Å; L198-E202 WeakPolarHBondContact O-CB 3.19Å; L198-E202 PolarHBondContact O-N 3.09Å; V199-E202 PolarHBondContact O-N 3.27Å; E202-Q204 VanDerWaalsContact C-N 3.3Å; E202-Q204 PolarHBondContact O-N 3.18Å; E202-Q205 PolarHBondContact O-N 3.48Å; E202-T206 HydrophobicContact CG-CG2 4.34Å; E202-T206 PolarHBondContact O-N 3.44Å; E202-T206 PolarHBondContact O-OG1 3.43Å
203L98.2Very high97.7Very high0 Ų048.7 Ų48.70%024%0.239CC..Hα-helixtrans-55.1-43.4177-82.1168.6000112.4W155 L157 A166 I168 V199 I200 Q205 E207 K208 P209 I212W155-L203 HydrophobicContact CB-CD1 4.49Å; W155-L203 HydrophobicContact CD2-CD1 4.43Å; W155-L203 HydrophobicContact CD2-CD2 3.9Å; W155-L203 HydrophobicContact CD2-CG 4.12Å; W155-L203 HydrophobicContact CE3-CG 4.4Å; W155-L203 HydrophobicContact CG-CD1 4.34Å; W155-L203 HydrophobicContact CG-CD2 3.88Å; W155-L203 HydrophobicContact CG-CG 4.36Å; W155-L203 HydrophobicContact CZ2-CD2 4.49Å; L157-L203 HydrophobicContact CD2-CD2 4.04Å; A166-L203 HydrophobicContact CB-CD1 3.78Å; A166-L203 HydrophobicContact CB-CD2 3.9Å; A166-L203 HydrophobicContact CB-CG 4.46Å; I168-L203 HydrophobicContact CD1-CD1 3.93Å; I168-L203 HydrophobicContact CG1-CD1 3.82Å; V199-L203 HydrophobicContact CG1-CD1 3.84Å; V199-L203 HydrophobicContact CG1-CG 4.32Å; V199-L203 WeakPolarHBondContact O-CB 3.35Å; V199-L203 WeakPolarHBondContact O-CG 3.25Å; V199-L203 PolarHBondContact O-N 2.6Å; I200-L203 PolarHBondContact O-N 2.94Å; L203-Q205 VanDerWaalsContact C-N 3.31Å; L203-Q205 PolarHBondContact O-N 3.22Å; L203-E207 HydrophobicContact CD2-CB 4.06Å; L203-E207 HydrophobicContact CD2-CG 4.05Å; L203-E207 CarbonylContact O-C 3.56Å; L203-E207 PolarHBondContact O-N 3.49Å; L203-K208 PolarHBondContact O-N 3.35Å; L203-P209 HydrophobicContact CB-CG 4.3Å; L203-P209 VanDerWaalsContact O-CD 3.27Å; L203-P209 WeakPolarHBondContact O-CD 3.24Å; L203-I212 HydrophobicContact CB-CD1 4.49Å; L203-I212 HydrophobicContact CD1-CG2 4.32Å
204Q96.1Very high97.8Very high106 Ų10648.4 Ų48.450%0.49524%0.237SC..Hα-helixtrans-65.6-33.8178.4-74.4172.2-13.800112.5I200 Q201 E202 K208 I212I200-Q204 HydrophobicContact CG2-CG 4.5Å; I200-Q204 WeakPolarHBondContact O-CB 3.28Å; I200-Q204 VanDerWaalsContact O-CG 3.23Å; I200-Q204 WeakPolarHBondContact O-CG 3.5Å; I200-Q204 PolarHBondContact O-N 3Å; Q201-Q204 PolarHBondContact O-N 2.76Å; E202-Q204 VanDerWaalsContact C-N 3.3Å; E202-Q204 PolarHBondContact O-N 3.18Å; Q204-K208 VanDerWaalsContact O-CG 3.29Å; Q204-K208 WeakPolarHBondContact O-CG 3.31Å; Q204-I212 HydrophobicContact CG-CD1 4.39Å
205Q96.9Very high97.8Very high121 Ų12144.7 Ų44.757%0.56522%0.217SC*.Hα-helixtrans-80.5-44.8-179.8-70.6176.114.800112.3Q201 E202 L203 K208Q201-Q205 VanDerWaalsContact O-CG 3.3Å; Q201-Q205 WeakPolarHBondContact O-CG 3.3Å; Q201-Q205 PolarHBondContact O-N 2.86Å; Q201-Q205 VanDerWaalsContact O-N 3.12Å; E202-Q205 PolarHBondContact O-N 3.48Å; L203-Q205 VanDerWaalsContact C-N 3.31Å; L203-Q205 PolarHBondContact O-N 3.22Å; Q205-K208 PolarHBondContact O-NZ 2.76Å
206T97.5Very high97.8Very high75 Ų7544.3 Ų44.346%0.4622%0.215SC..THydrogen-bonded Turntrans-90.6-61-17159.20000111.1E202E202-T206 HydrophobicContact CG-CG2 4.34Å; E202-T206 PolarHBondContact O-N 3.44Å; E202-T206 PolarHBondContact O-OG1 3.43Å
207E96.4Very high97.8Very high69 Ų6944.2 Ų44.232%0.32222%0.215SC..THydrogen-bonded Turntrans-90.1-28.5-168.3-62-57.6157.400114L157 K164 L203L157-E207 HydrophobicContact CD1-CB 4.13Å; L157-E207 HydrophobicContact CD1-CG 3.79Å; L157-E207 VanDerWaalsContact CD1-OE2 3.28Å; L157-E207 WeakPolarHBondContact CD1-OE2 3.43Å; L157-E207 HydrophobicContact CD2-CB 4.3Å; L157-E207 HydrophobicContact CD2-CG 4.44Å; K164-E207 PolarHBondContact NZ-O 3.12Å; L203-E207 HydrophobicContact CD2-CB 4.06Å; L203-E207 HydrophobicContact CD2-CG 4.05Å; L203-E207 CarbonylContact O-C 3.56Å; L203-E207 PolarHBondContact O-N 3.49Å
208K95.6Very high97.8Very high128 Ų12840.5 Ų40.556%0.55720%0.198SC*.  trans49.559.2-178.3-58.3172.3-172.568.30112.1L203 Q204 Q205L203-K208 PolarHBondContact O-N 3.35Å; Q204-K208 VanDerWaalsContact O-CG 3.29Å; Q204-K208 WeakPolarHBondContact O-CG 3.31Å; Q205-K208 PolarHBondContact O-NZ 2.76Å
209P96.8Very high97.8Very high21 Ų2136.2 Ų36.214%0.13618%0.176CC..  trans-68.4150.2175.132.3-36.1000111.1K164 A166 L203 I212K164-P209 HydrophobicContact CD-CB 4.41Å; K164-P209 HydrophobicContact CG-CB 4.34Å; K164-P209 CarbonylContact O-C 3.59Å; K164-P209 WeakPolarHBondContact O-CB 3.31Å; A166-P209 HydrophobicContact CB-CB 3.86Å; A166-P209 HydrophobicContact CB-CG 3.88Å; L203-P209 HydrophobicContact CB-CG 4.3Å; L203-P209 VanDerWaalsContact O-CD 3.27Å; L203-P209 WeakPolarHBondContact O-CD 3.24Å; P209-I212 HydrophobicContact CG-CD1 4.06Å; P209-I212 HydrophobicContact CG-CG1 3.71Å
210D96.4Very high97.7Very high34 Ų3436.2 Ų36.218%0.18218%0.176CC..SBendtrans-76.6-29.1174.6-53.2-67000111.3Y26 L163 K164 F302Y26-D210 HydrophobicContact CD1-CB 4.41Å; Y26-D210 WeakPolarHBondContact CD1-OD1 3.44Å; L163-D210 WeakPolarHBondContact CA-OD2 3.43Å; L163-D210 HydrophobicContact CD2-CB 4.36Å; K164-D210 PolarHBondContact N-OD2 2.82Å; K164-D210 PolarHBondContact O-N 3.14Å; D210-F302 HydrophobicContact CB-CE2 4.4Å; D210-F302 HydrophobicContact CB-CZ 4.1Å
211I97.5Very high97.6Very high6 Ų636.7 Ų36.73%0.03118%0.178CC..EExtended strand (participates in β ladder)trans-136.2136.6-177.2-65.7162.6000108.9L163 K164 I165 A166 I213 A246 F302 M307L163-I211 HydrophobicContact CD1-CD1 3.78Å; K164-I211 PolarHBondContact O-N 3.48Å; I165-I211 WeakPolarHBondContact CA-O 3.41Å; I165-I211 HydrophobicContact CD1-CD1 4.35Å; I165-I211 HydrophobicContact CG1-CB 4.21Å; I165-I211 HydrophobicContact CG1-CD1 4.12Å; I165-I211 HydrophobicContact CG2-CB 4.28Å; I165-I211 HydrophobicContact CG2-CG2 3.99Å; A166-I211 PolarHBondContact N-O 3.33Å; I211-I213 HydrophobicContact CG2-CD1 4.15Å; I211-I213 HydrophobicContact CG2-CG1 3.96Å; I211-A246 HydrophobicContact CG2-CB 4.18Å; I211-F302 HydrophobicContact CD1-CB 4.49Å; I211-F302 HydrophobicContact CD1-CD2 3.87Å; I211-F302 HydrophobicContact CD1-CE2 4.41Å; I211-F302 HydrophobicContact CD1-CG 4.31Å; I211-F302 HydrophobicContact CG1-CD2 3.83Å; I211-F302 HydrophobicContact CG1-CE2 3.98Å; I211-M307 HydrophobicContact CB-CE 4.2Å; I211-M307 HydrophobicContact CD1-CE 3.59Å; I211-M307 HydrophobicContact CG1-CE 3.86Å; I211-M307 HydrophobicContact CG2-CE 3.27Å
212I98.5Very high97.5Very high13 Ų1333.8 Ų33.87%0.06717%0.165CC..EExtended strand (participates in β ladder)trans-119.7126.9169.5-48.7179.6000109A166 I168 I200 L203 Q204 P209 L245 A246A166-I212 HydrophobicContact CB-CG1 4.48Å; A166-I212 HydrophobicContact CB-CG2 4.44Å; A166-I212 WeakPolarHBondContact O-CA 3.46Å; I168-I212 HydrophobicContact CD1-CG2 3.54Å; I168-I212 HydrophobicContact CG1-CG2 4.02Å; I200-I212 HydrophobicContact CG2-CD1 4.2Å; L203-I212 HydrophobicContact CB-CD1 4.49Å; L203-I212 HydrophobicContact CD1-CG2 4.32Å; Q204-I212 HydrophobicContact CG-CD1 4.39Å; P209-I212 HydrophobicContact CG-CD1 4.06Å; P209-I212 HydrophobicContact CG-CG1 3.71Å; I212-L245 HydrophobicContact CB-CD2 3.97Å; I212-L245 HydrophobicContact CG2-CD2 3.41Å; I212-L245 VanDerWaalsContact CG2-CD2 3.41Å; I212-L245 CarbonylContact O-C 3.55Å; I212-L245 WeakPolarHBondContact O-CA 3.28Å; I212-A246 PolarHBondContact O-N 2.85Å
213I98.8Very high97.4Very high0 Ų033.3 Ų33.30%017%0.165CC..EExtended strand (participates in β ladder)trans-120.1150.3174.1-64.9166.5000107.4V36 L78 L80 I165 A166 V167 I168 I211 A246 M247V36-I213 HydrophobicContact CG2-CD1 3.83Å; L78-I213 HydrophobicContact CD2-CD1 4.44Å; L80-I213 HydrophobicContact CD1-CG2 3.82Å; I165-I213 HydrophobicContact CG2-CD1 4.03Å; A166-I213 PolarHBondContact O-N 3.08Å; V167-I213 CarbonylContact C-O 3.6Å; V167-I213 VanDerWaalsContact CA-O 3.31Å; V167-I213 WeakPolarHBondContact CA-O 3.09Å; I168-I213 PolarHBondContact N-O 3.23Å; I211-I213 HydrophobicContact CG2-CD1 4.15Å; I211-I213 HydrophobicContact CG2-CG1 3.96Å; I213-A246 HydrophobicContact CG1-CB 4.49Å; I213-M247 WeakPolarHBondContact CA-O 3.42Å; I213-M247 WeakPolarHBondContact CG2-O 3.28Å
214A98.9Very high97.3Very high1 Ų133.9 Ų33.91%0.00817%0.171CC..EExtended strand (participates in β ladder)trans-109.6135.6166.300000110.4I168 T216 L245 M247 I248 V249I168-A214 CarbonylContact O-C 3.47Å; I168-A214 WeakPolarHBondContact O-CA 3.49Å; A214-T216 HydrophobicContact CB-CG2 3.74Å; A214-L245 HydrophobicContact CB-CD1 3.9Å; A214-M247 PolarHBondContact N-O 3.15Å; A214-I248 HydrophobicContact CB-CG1 4.21Å; A214-I248 CarbonylContact O-C 3.23Å; A214-I248 WeakPolarHBondContact O-CA 3.48Å; A214-V249 PolarHBondContact O-N 3.46Å
215A98.9Very high97.3Very high0 Ų035.4 Ų35.40%018%0.179CC..EExtended strand (participates in β ladder)trans-99124.1156.400000106.8A113 V167 I168 G169 L170 V249A113-A215 HydrophobicContact CB-CB 4.07Å; A113-A215 WeakPolarHBondContact CB-O 3.44Å; V167-A215 HydrophobicContact CG1-CB 4.13Å; I168-A215 PolarHBondContact O-N 3.02Å; G169-A215 CarbonylContact C-O 3.55Å; G169-A215 VanDerWaalsContact CA-O 3.28Å; G169-A215 WeakPolarHBondContact CA-O 3.25Å; L170-A215 PolarHBondContact N-O 2.7Å; L170-A215 VanDerWaalsContact N-O 3.07Å; A215-V249 CarbonylContact C-O 3.58Å; A215-V249 WeakPolarHBondContact CA-O 3.36Å
216T98.9Very high97Very high0 Ų032.4 Ų32.40%016%0.164CC..EExtended strand (participates in β ladder)trans-133152.8-171.963.60000111.2L170 A214 D233 M236 I248 V249 G250 G251L170-T216 HydrophobicContact CB-CG2 3.99Å; L170-T216 HydrophobicContact CD1-CG2 4.12Å; L170-T216 CarbonylContact O-C 3.57Å; L170-T216 VanDerWaalsContact O-CA 3.28Å; L170-T216 WeakPolarHBondContact O-CA 3.37Å; A214-T216 HydrophobicContact CB-CG2 3.74Å; T216-D233 WeakPolarHBondContact CB-OD1 3.43Å; T216-D233 VanDerWaalsContact OG1-CG 3.28Å; T216-D233 PolarHBondContact OG1-OD1 3.36Å; T216-D233 PolarHBondContact OG1-OD2 3.06Å; T216-M236 HydrophobicContact CG2-CE 3.9Å; T216-I248 HydrophobicContact CG2-CG2 3.87Å; T216-I248 VanDerWaalsContact OG1-CG2 3.29Å; T216-I248 WeakPolarHBondContact OG1-CG2 3.4Å; T216-V249 PolarHBondContact N-O 3.13Å; T216-G250 CarbonylContact O-C 3.57Å; T216-G250 VanDerWaalsContact O-C 3.28Å; T216-G250 WeakPolarHBondContact O-CA 3Å; T216-G250 WeakPolarHBondContact OG1-CA 3.49Å; T216-G251 PolarHBondContact O-N 2.85Å
217H98.8Very high96.5Very high0 Ų030.8 Ų30.80%016%0.162CC..EExtended strand (participates in β ladder)trans-123.762.6170.9-157.480.4000109.7D41 G82 D84 I114 G115 N116 L170 T172 H252D41-H217 IonicContact OD1-CE1 3.55Å; D41-H217 IonicContact OD2-CE1 2.72Å; G82-H217 VanDerWaalsContact O-CB 3.27Å; G82-H217 WeakPolarHBondContact O-CB 3.28Å; G82-H217 PolarHBondContact O-ND1 3.35Å; D84-H217 WeakPolarHBondContact CB-CE1 3.43Å; D84-H217 IonicContact OD1-CD2 3.82Å; D84-H217 IonicContact OD1-CE1 3.75Å; D84-H217 IonicContact OD1-NE2 2.7Å; D84-H217 PolarHBondContact OD1-NE2 3.42Å; D84-H217 IonicContact OD2-CD2 2.73Å; D84-H217 IonicContact OD2-CE1 3.85Å; D84-H217 PolarHBondContact OD2-CE1 2.96Å; D84-H217 IonicContact OD2-NE2 2.84Å; D84-H217 PolarHBondContact OD2-NE2 3.11Å; I114-H217 WeakPolarHBondContact O-CB 3.36Å; G115-H217 VanDerWaalsContact CA-CD2 3.45Å; G115-H217 WeakPolarHBondContact CA-CD2 3.49Å; N116-H217 PolarHBondContact OD1-NE2 3.3Å; L170-H217 PolarHBondContact O-N 3.42Å; T172-H217 VanDerWaalsContact CB-O 3.29Å; T172-H217 WeakPolarHBondContact CB-O 3.37Å; T172-H217 PolarHBondContact N-O 2.91Å; H217-H252 AromaticContact CD2-CG 3.93Å; H217-H252 AromaticContact CD2-ND1 3.74Å; H217-H252 VanDerWaalsContact CE1-CA 3.47Å; H217-H252 WeakPolarHBondContact CE1-CA 3.27Å; H217-H252 PolarHBondContact CE1-N 3.09Å; H217-H252 WeakPolarHBondContact NE2-CA 3.45Å; H217-H252 VanDerWaalsContact NE2-CB 3.29Å; H217-H252 WeakPolarHBondContact NE2-CB 3.46Å; H217-H252 AromaticContact NE2-CG 3.73Å; H217-H252 PolarHBondContact NE2-N 2.7Å; H217-H252 AromaticContact NE2-ND1 3.41Å; H217-H252 PolarHBondContact NE2-ND1 2.79Å
218M98.1Very high96Very high4 Ų429.2 Ų29.22%0.0216%0.159CC..SBendtrans-116-20-170.4-67.7-176.859.200115.1L170 P192 P231 M236L170-M218 HydrophobicContact CB-SD 4.31Å; P192-M218 HydrophobicContact CB-CE 3.53Å; P192-M218 HydrophobicContact CB-CG 4.47Å; P192-M218 HydrophobicContact CB-SD 3.35Å; P192-M218 WeakPolarHBondContact CB-SD 2.89Å; P192-M218 HydrophobicContact CG-CE 3.69Å; P192-M218 HydrophobicContact CG-CG 4.36Å; P192-M218 HydrophobicContact CG-SD 3.8Å; M218-P231 VanDerWaalsContact CE-O 3.24Å; M218-P231 WeakPolarHBondContact CE-O 3.39Å; M218-M236 HydrophobicContact CE-CB 4.09Å; M218-M236 HydrophobicContact CE-SD 4.41Å; M218-M236 HydrophobicContact SD-CE 4.4Å; M218-M236 HydrophobicContact SD-SD 3.75Å
219G97.7Very high95.8Very high0 Ų023.9 Ų23.90%014%0.137CC..  trans93.3147.6-175.100000112.5G232 D233 G251G219-G232 CarbonylContact O-C 3.24Å; G219-G232 WeakPolarHBondContact O-CA 3.35Å; G219-D233 PolarHBondContact O-N 3.46Å; G219-G251 WeakPolarHBondContact CA-O 3.38Å; G219-G251 PolarHBondContact N-O 3.34Å
220H97.8Very high95.6Very high0 Ų023.2 Ų23.20%013%0.133CC..  trans-110116.4168.1178.7-84.9000108.8D222 S253 V257 D278H220-D222 IonicContact CE1-OD1 3.19Å; H220-S253 PolarHBondContact N-OG 3.19Å; H220-V257 HydrophobicContact CB-CG2 3.67Å; H220-D278 IonicContact CD2-OD2 3.48Å; H220-D278 IonicContact CE1-OD2 3.99Å; H220-D278 IonicContact NE2-OD2 3.86Å; H220-D278 PolarHBondContact NE2-OD2 2.88Å
221Y96Very high95.6Very high17 Ų1723.8 Ų23.87%0.06714%0.139CC..  trans-117.8127.1179.1-51.9-68.6000108.7N223 G224 H226 N229 H252Y221-N223 PolarHBondContact O-N 2.97Å; Y221-G224 PolarHBondContact O-N 3.24Å; Y221-H226 HydrophobicContact CD1-CB 4.45Å; Y221-H226 HydrophobicContact CD2-CB 3.39Å; Y221-H226 HydrophobicContact CE2-CB 3.88Å; Y221-H226 HydrophobicContact CG-CB 3.72Å; Y221-N229 HydrophobicContact CE1-CB 4.3Å; Y221-N229 HydrophobicContact CE2-CB 4.26Å; Y221-N229 WeakPolarHBondContact OH-CB 3.36Å; Y221-H252 PolarHBondContact OH-CD2 2.98Å
222D95.2Very high95.6Very high40 Ų4023.5 Ų23.521%0.21414%0.137CC..G310 helixtrans-52.5128.8-177.6-90.3-4.3000110H220 G224 E225 N263 K265H220-D222 IonicContact CE1-OD1 3.19Å; D222-G224 PolarHBondContact O-N 2.85Å; D222-E225 VanDerWaalsContact O-CB 3.31Å; D222-E225 WeakPolarHBondContact O-CB 3.39Å; D222-E225 PolarHBondContact O-N 2.95Å; D222-N263 WeakPolarHBondContact CB-O 3.4Å; D222-K265 WeakPolarHBondContact OD1-CB 3.44Å; D222-K265 WeakPolarHBondContact OD1-CG 3.48Å; D222-K265 PolarHBondContact OD1-N 3.21Å; D222-K265 PolarHBondContact OD2-N 3.28Å
223N96.9Very high95.6Very high64 Ų6422.9 Ų22.934%0.34213%0.134SC..G310 helixtrans55.913.6-177.5-163.331.9000115.8Y221 E225 R238 N263Y221-N223 PolarHBondContact O-N 2.97Å; N223-E225 VanDerWaalsContact C-N 3.29Å; N223-E225 HydrophobicContact CB-CG 4.17Å; N223-E225 PolarHBondContact ND2-OE1 3.02Å; N223-R238 PolarHBondContact O-NH1 3Å; N223-R238 PolarHBondContact OD1-NH2 3.43Å; N223-N263 HydrophobicContact CB-CB 3.82Å; N223-N263 PolarHBondContact N-O 2.87Å
224G96.2Very high95.6Very high13 Ų1322.9 Ų22.913%0.13413%0.134CC..G310 helixtrans71.322.3-170.100000113.4Y221 D222 H226 E235Y221-G224 PolarHBondContact O-N 3.24Å; D222-G224 PolarHBondContact O-N 2.85Å; G224-H226 VanDerWaalsContact C-N 3.29Å; G224-H226 PolarHBondContact O-CD2 3.38Å; G224-H226 PolarHBondContact O-N 3.11Å; G224-H226 VanDerWaalsContact O-N 3.11Å; G224-E235 WeakPolarHBondContact CA-OE2 3.31Å
225E94.9Very high95.6Very high138 Ų13824.5 Ų24.565%0.64514%0.142SC*.  trans-84.971.6177-65.8174.8-164.200109.8D222 N223 G227D222-E225 VanDerWaalsContact O-CB 3.31Å; D222-E225 WeakPolarHBondContact O-CB 3.39Å; D222-E225 PolarHBondContact O-N 2.95Å; N223-E225 VanDerWaalsContact C-N 3.29Å; N223-E225 HydrophobicContact CB-CG 4.17Å; N223-E225 PolarHBondContact ND2-OE1 3.02Å; E225-G227 VanDerWaalsContact C-N 3.31Å; E225-G227 PolarHBondContact O-N 2.89Å
226H91.4Very high95.6Very high57 Ų5724.6 Ų24.626%0.26414%0.142SC..  trans-80.73.6-169.264.985.2000115.9Y221 G224 S228 N229 E235Y221-H226 HydrophobicContact CD1-CB 4.45Å; Y221-H226 HydrophobicContact CD2-CB 3.39Å; Y221-H226 HydrophobicContact CE2-CB 3.88Å; Y221-H226 HydrophobicContact CG-CB 3.72Å; G224-H226 VanDerWaalsContact C-N 3.29Å; G224-H226 PolarHBondContact O-CD2 3.38Å; G224-H226 PolarHBondContact O-N 3.11Å; G224-H226 VanDerWaalsContact O-N 3.11Å; H226-S228 PolarHBondContact O-N 3.22Å; H226-S228 VanDerWaalsContact O-N 3.17Å; H226-N229 PolarHBondContact CE1-O 2.91Å; H226-N229 VanDerWaalsContact CE1-O 3.28Å; H226-N229 PolarHBondContact ND1-O 3.4Å; H226-N229 WeakPolarHBondContact O-CB 3.42Å; H226-N229 PolarHBondContact O-N 3.04Å; H226-N229 PolarHBondContact O-ND2 3.35Å; H226-E235 IonicContact CD2-OE1 2.77Å; H226-E235 PolarHBondContact CD2-OE1 3.3Å; H226-E235 IonicContact CG-OE1 3.58Å
227G87.1Confident95.6Very high41 Ų4124.6 Ų24.642%0.42314%0.142SC..THydrogen-bonded Turntrans60.2-117.2176.500000113.9E225E225-G227 VanDerWaalsContact C-N 3.31Å; E225-G227 PolarHBondContact O-N 2.89Å
228S86.5Confident95.5Very high37 Ų3729.2 Ų29.226%0.25916%0.159SC..THydrogen-bonded Turntrans-980.3176.7-78.20000113.7K177 H226 K454K177-S228 PolarHBondContact NZ-O 3.08Å; K177-S228 VanDerWaalsContact NZ-O 3.1Å; H226-S228 PolarHBondContact O-N 3.22Å; H226-S228 VanDerWaalsContact O-N 3.17Å; S228-K454 WeakPolarHBondContact OG-CB 3.16Å; S228-K454 WeakPolarHBondContact OG-CG 3.2Å; S228-K454 PolarHBondContact OG-N 2.88Å
229N89.7Confident95.6Very high16 Ų1631.1 Ų31.19%0.08618%0.175CC..SBendtrans-81.3171.8177.4-50.7-51.8000110.2D174 Y221 H226 D456 S457D174-N229 VanDerWaalsContact OD2-CA 3.26Å; D174-N229 WeakPolarHBondContact OD2-CA 3.3Å; Y221-N229 HydrophobicContact CE1-CB 4.3Å; Y221-N229 HydrophobicContact CE2-CB 4.26Å; Y221-N229 WeakPolarHBondContact OH-CB 3.36Å; H226-N229 PolarHBondContact CE1-O 2.91Å; H226-N229 VanDerWaalsContact CE1-O 3.28Å; H226-N229 PolarHBondContact ND1-O 3.4Å; H226-N229 WeakPolarHBondContact O-CB 3.42Å; H226-N229 PolarHBondContact O-N 3.04Å; H226-N229 PolarHBondContact O-ND2 3.35Å; N229-D456 PolarHBondContact ND2-O 3.42Å; N229-S457 PolarHBondContact OD1-OG 3.14Å
230A93.5Very high95.6Very high7 Ų731.5 Ų31.56%0.05818%0.177CC..PPolyproline II helixtrans-71.7161.3168.400000111.6D173 D174 G232D173-A230 WeakPolarHBondContact OD1-CB 3.35Å; D174-A230 HydrophobicContact CB-CB 3.67Å; D174-A230 PolarHBondContact OD2-N 3.31Å; A230-G232 PolarHBondContact O-N 3.4Å
231P96.8Very high95.5Very high46 Ų4635.4 Ų35.430%0.29920%0.203SC..PPolyproline II helixtrans-56.4132.2173.8-24.634.8000112.1M218 E235M218-P231 VanDerWaalsContact CE-O 3.24Å; M218-P231 WeakPolarHBondContact CE-O 3.39Å; P231-E235 WeakPolarHBondContact CA-OE1 3.34Å; P231-E235 HydrophobicContact CB-CB 3.93Å; P231-E235 HydrophobicContact CB-CG 4.21Å
232G97.9Very high95.5Very high0 Ų038.1 Ų38.10%023%0.229CC..  trans-90.8-163.4-174.600000114.6G219 A230 V234 E235 M236G219-G232 CarbonylContact O-C 3.24Å; G219-G232 WeakPolarHBondContact O-CA 3.35Å; A230-G232 PolarHBondContact O-N 3.4Å; G232-V234 PolarHBondContact O-N 3.46Å; G232-E235 PolarHBondContact N-OE1 3.32Å; G232-E235 PolarHBondContact N-OE2 3.39Å; G232-E235 PolarHBondContact O-N 3.3Å; G232-M236 PolarHBondContact O-N 2.85Å; G232-M236 VanDerWaalsContact O-N 3.08Å
233D98.7Very high95.3Very high0 Ų038.5 Ų38.50%024%0.242CC..Hα-helixtrans-61.2-32.2179.2-70.6-40.6000112.6T216 G219 A237 I248 G250 I285T216-D233 WeakPolarHBondContact CB-OD1 3.43Å; T216-D233 VanDerWaalsContact OG1-CG 3.28Å; T216-D233 PolarHBondContact OG1-OD1 3.36Å; T216-D233 PolarHBondContact OG1-OD2 3.06Å; G219-D233 PolarHBondContact O-N 3.46Å; D233-A237 WeakPolarHBondContact O-CB 3.37Å; D233-A237 PolarHBondContact O-N 2.9Å; D233-I248 HydrophobicContact CB-CG2 4.04Å; D233-I248 WeakPolarHBondContact OD1-CG2 3.37Å; D233-G250 WeakPolarHBondContact OD2-CA 3.29Å; D233-I285 HydrophobicContact CB-CD1 4.3Å; D233-I285 HydrophobicContact CB-CG2 3.76Å
234V98.6Very high95.3Very high0 Ų036.2 Ų36.20%023%0.231CC..Hα-helixtrans-64.3-49.5179.7169.80000110.8G232 A237 R238 Q280 I285G232-V234 PolarHBondContact O-N 3.46Å; V234-A237 PolarHBondContact O-N 2.91Å; V234-R238 VanDerWaalsContact CG1-CZ 3.49Å; V234-R238 VanDerWaalsContact O-CG 3.27Å; V234-R238 WeakPolarHBondContact O-CG 3.24Å; V234-R238 PolarHBondContact O-N 2.86Å; V234-Q280 HydrophobicContact CB-CG 4.48Å; V234-Q280 HydrophobicContact CG1-CG 4.04Å; V234-Q280 HydrophobicContact CG2-CG 4.37Å; V234-I285 HydrophobicContact CG2-CD1 4.05Å
235E98.3Very high95.4Very high35 Ų3535.7 Ų35.716%0.16423%0.225CC..Hα-helixtrans-70-37179.6-60.794.9119.900111.4G224 H226 P231 G232 R238 A239G224-E235 WeakPolarHBondContact CA-OE2 3.31Å; H226-E235 IonicContact CD2-OE1 2.77Å; H226-E235 PolarHBondContact CD2-OE1 3.3Å; H226-E235 IonicContact CG-OE1 3.58Å; P231-E235 WeakPolarHBondContact CA-OE1 3.34Å; P231-E235 HydrophobicContact CB-CB 3.93Å; P231-E235 HydrophobicContact CB-CG 4.21Å; G232-E235 PolarHBondContact N-OE1 3.32Å; G232-E235 PolarHBondContact N-OE2 3.39Å; G232-E235 PolarHBondContact O-N 3.3Å; E235-R238 PolarHBondContact O-N 2.9Å; E235-A239 VanDerWaalsContact O-CB 3.3Å; E235-A239 WeakPolarHBondContact O-CB 3.3Å; E235-A239 PolarHBondContact O-N 3.02Å
236M98.6Very high95.6Very high2 Ų230.1 Ų30.11%0.0120%0.203CC..Hα-helixtrans-59.2-51.5172-174.8-175.666.600110.8L170 A193 A196 T216 M218 G232 R238 A239 L240 I248L170-M236 HydrophobicContact CD1-CE 4.2Å; L170-M236 HydrophobicContact CD1-SD 3.37Å; L170-M236 WeakPolarHBondContact CD1-SD 3.35Å; A193-M236 HydrophobicContact CB-CB 4.45Å; A193-M236 HydrophobicContact CB-CG 4.1Å; A196-M236 HydrophobicContact CB-SD 4.24Å; T216-M236 HydrophobicContact CG2-CE 3.9Å; M218-M236 HydrophobicContact CE-CB 4.09Å; M218-M236 HydrophobicContact CE-SD 4.41Å; M218-M236 HydrophobicContact SD-CE 4.4Å; M218-M236 HydrophobicContact SD-SD 3.75Å; G232-M236 PolarHBondContact O-N 2.85Å; G232-M236 VanDerWaalsContact O-N 3.08Å; M236-R238 VanDerWaalsContact C-N 3.3Å; M236-R238 PolarHBondContact O-N 2.86Å; M236-A239 PolarHBondContact O-N 2.6Å; M236-L240 HydrophobicContact CG-CD1 4.23Å; M236-L240 HydrophobicContact CG-CG 4.48Å; M236-L240 WeakPolarHBondContact O-CG 3.28Å; M236-L240 PolarHBondContact O-N 2.75Å; M236-L240 VanDerWaalsContact O-N 3.14Å; M236-I248 HydrophobicContact CE-CD1 3.43Å; M236-I248 VanDerWaalsContact CE-CD1 3.43Å; M236-I248 HydrophobicContact CE-CG1 3.84Å; M236-I248 HydrophobicContact CE-CG2 4.29Å
237A98.6Very high95.9Very high0 Ų027.4 Ų27.40%019%0.19CC..Hα-helixtrans-58-41.9179.600000112.4D233 V234 A239 L240 I248 Q280 N281 I283 I285D233-A237 WeakPolarHBondContact O-CB 3.37Å; D233-A237 PolarHBondContact O-N 2.9Å; V234-A237 PolarHBondContact O-N 2.91Å; A237-A239 VanDerWaalsContact C-N 3.3Å; A237-A239 PolarHBondContact O-N 2.9Å; A237-L240 PolarHBondContact O-N 3.45Å; A237-I248 HydrophobicContact CB-CD1 3.9Å; A237-Q280 HydrophobicContact CB-CB 3.72Å; A237-N281 WeakPolarHBondContact O-CB 3.47Å; A237-N281 PolarHBondContact O-ND2 2.85Å; A237-I283 HydrophobicContact CB-CB 4.28Å; A237-I283 HydrophobicContact CB-CD1 4.17Å; A237-I285 HydrophobicContact CB-CD1 4.02Å
238R98.3Very high96.5Very high97 Ų9725.4 Ų25.437%0.36617%0.17SC..Hα-helixtrans-65.7-29.6175.4-70.1167.9177.9-179.1-3.1113.2N223 V234 E235 M236 N263 Q280N223-R238 PolarHBondContact O-NH1 3Å; N223-R238 PolarHBondContact OD1-NH2 3.43Å; V234-R238 VanDerWaalsContact CG1-CZ 3.49Å; V234-R238 VanDerWaalsContact O-CG 3.27Å; V234-R238 WeakPolarHBondContact O-CG 3.24Å; V234-R238 PolarHBondContact O-N 2.86Å; E235-R238 PolarHBondContact O-N 2.9Å; M236-R238 VanDerWaalsContact C-N 3.3Å; M236-R238 PolarHBondContact O-N 2.86Å; R238-N263 PolarHBondContact NH2-OD1 3.01Å; R238-Q280 HydrophobicContact CG-CB 4.39Å
239A98.2Very high97.1Very high43 Ų4323.7 Ų23.736%0.35516%0.158SC..Hα-helixtrans-82.9-18-179.800000113.9A193 K197 E235 M236 A237A193-A239 HydrophobicContact CB-CB 4.21Å; K197-A239 WeakPolarHBondContact CE-O 3.49Å; K197-A239 PolarHBondContact NZ-O 3.07Å; E235-A239 VanDerWaalsContact O-CB 3.3Å; E235-A239 WeakPolarHBondContact O-CB 3.3Å; E235-A239 PolarHBondContact O-N 3.02Å; M236-A239 PolarHBondContact O-N 2.6Å; A237-A239 VanDerWaalsContact C-N 3.3Å; A237-A239 PolarHBondContact O-N 2.9Å
240L98.3Very high97.5Very high8 Ų822.9 Ų22.94%0.04215%0.154CC..SBendtrans-83162.4178.8-69.7177.9000112.1A196 K197 I200 M236 A237 L245 N281 I283A196-L240 HydrophobicContact CB-CD1 4.46Å; A196-L240 HydrophobicContact CB-CD2 3.94Å; K197-L240 HydrophobicContact CG-CD2 3.64Å; I200-L240 HydrophobicContact CD1-CD1 4.06Å; I200-L240 HydrophobicContact CD1-CD2 3.89Å; M236-L240 HydrophobicContact CG-CD1 4.23Å; M236-L240 HydrophobicContact CG-CG 4.48Å; M236-L240 WeakPolarHBondContact O-CG 3.28Å; M236-L240 PolarHBondContact O-N 2.75Å; M236-L240 VanDerWaalsContact O-N 3.14Å; A237-L240 PolarHBondContact O-N 3.45Å; L240-L245 HydrophobicContact CD1-CD1 3.51Å; L240-L245 HydrophobicContact CD1-CG 3.99Å; L240-N281 PolarHBondContact O-ND2 2.69Å; L240-I283 HydrophobicContact CB-CD1 4.18Å; L240-I283 HydrophobicContact CD1-CD1 4.23Å
241P96.2Very high97.7Very high82 Ų8222.6 Ų22.653%0.53215%0.151SC..PPolyproline II helixtrans-60.7142167.4-19.331.4000111G243 S244P241-G243 PolarHBondContact O-N 3.23Å; P241-S244 WeakPolarHBondContact O-CB 3.15Å; P241-S244 PolarHBondContact O-N 2.98Å; P241-S244 PolarHBondContact O-OG 2.92Å
242A95.6Very high97.7Very high75 Ų7521.5 Ų21.562%0.6214%0.142SC*.THydrogen-bonded Turntrans-55.5129.5-177.600000111.8S244 N281A242-S244 PolarHBondContact O-N 3.23Å; A242-S244 VanDerWaalsContact O-N 3.14Å; A242-N281 VanDerWaalsContact CA-O 3.27Å; A242-N281 WeakPolarHBondContact CA-O 3.32Å; A242-N281 VanDerWaalsContact CB-OD1 3.32Å; A242-N281 WeakPolarHBondContact CB-OD1 3.33Å
243G92.1Very high97.6Very high47 Ų4722.2 Ų22.249%0.48515%0.147SC..THydrogen-bonded Turntrans63.313.2-179.500000115.5P241 L245 N281P241-G243 PolarHBondContact O-N 3.23Å; G243-L245 PolarHBondContact O-N 3.44Å; G243-N281 PolarHBondContact N-O 3.49Å; G243-N281 VanDerWaalsContact N-O 3.07Å
244S96.3Very high97.4Very high17 Ų1722.7 Ų22.712%0.11915%0.149CC..SBendtrans-65-23.4176.156.70000113.6P241 A242P241-S244 WeakPolarHBondContact O-CB 3.15Å; P241-S244 PolarHBondContact O-N 2.98Å; P241-S244 PolarHBondContact O-OG 2.92Å; A242-S244 PolarHBondContact O-N 3.23Å; A242-S244 VanDerWaalsContact O-N 3.14Å
245L98.2Very high97.2Very high2 Ų224.4 Ų24.41%0.0116%0.158CC..SBendtrans-116.2142.8166.4-59.5178000108.2I168 I200 I212 A214 L240 G243 I248 I283I168-L245 HydrophobicContact CD1-CD2 4.2Å; I200-L245 HydrophobicContact CD1-CD2 3.8Å; I200-L245 HydrophobicContact CD1-CG 4.07Å; I200-L245 HydrophobicContact CG1-CD2 4.13Å; I212-L245 HydrophobicContact CB-CD2 3.97Å; I212-L245 HydrophobicContact CG2-CD2 3.41Å; I212-L245 VanDerWaalsContact CG2-CD2 3.41Å; I212-L245 CarbonylContact O-C 3.55Å; I212-L245 WeakPolarHBondContact O-CA 3.28Å; A214-L245 HydrophobicContact CB-CD1 3.9Å; L240-L245 HydrophobicContact CD1-CD1 3.51Å; L240-L245 HydrophobicContact CD1-CG 3.99Å; G243-L245 PolarHBondContact O-N 3.44Å; L245-I248 HydrophobicContact CD1-CD1 4.28Å; L245-I248 HydrophobicContact CD1-CG1 3.9Å; L245-I283 HydrophobicContact CB-CD1 4.12Å; L245-I283 HydrophobicContact CB-CG1 4.27Å; L245-I283 HydrophobicContact CB-CG2 3.81Å; L245-I283 HydrophobicContact CG-CD1 4.48Å; L245-I283 WeakPolarHBondContact O-CG1 3.41Å
246A98Very high97.1Very high20 Ų2023.4 Ų23.417%0.16516%0.155CC..SBendtrans-75.3-40.3170.800000111.6I211 I212 I213 W284 M307I211-A246 HydrophobicContact CG2-CB 4.18Å; I212-A246 PolarHBondContact O-N 2.85Å; I213-A246 HydrophobicContact CG1-CB 4.49Å; A246-W284 PolarHBondContact O-N 3.23Å; A246-M307 HydrophobicContact CB-CB 4.44Å; A246-M307 HydrophobicContact CB-CE 3.71Å; A246-M307 HydrophobicContact CB-SD 3.44Å; A246-M307 WeakPolarHBondContact CB-SD 3.26Å
247M98.7Very high97.1Very high0 Ų023.3 Ų23.30%015%0.154CC..EExtended strand (participates in β ladder)trans-155.9152.6-177.1-168.7170.1101.600111.4V36 I213 A214 V249 W284 V286 A298 F300 M309V36-M247 HydrophobicContact CB-CE 4.04Å; V36-M247 HydrophobicContact CG1-CE 3.7Å; I213-M247 WeakPolarHBondContact CA-O 3.42Å; I213-M247 WeakPolarHBondContact CG2-O 3.28Å; A214-M247 PolarHBondContact N-O 3.15Å; M247-V249 HydrophobicContact CE-CG2 3.28Å; M247-W284 CarbonylContact C-O 3.53Å; M247-W284 VanDerWaalsContact CA-O 3.27Å; M247-W284 WeakPolarHBondContact CA-O 3.29Å; M247-W284 HydrophobicContact CB-CB 4.27Å; M247-W284 HydrophobicContact CG-CB 3.92Å; M247-V286 HydrophobicContact CE-CG1 4.44Å; M247-V286 HydrophobicContact CE-CG2 3.37Å; M247-V286 HydrophobicContact CG-CG1 4.43Å; M247-V286 HydrophobicContact CG-CG2 4.27Å; M247-V286 HydrophobicContact SD-CG1 3.96Å; M247-V286 HydrophobicContact SD-CG2 3.93Å; M247-A298 HydrophobicContact CE-CB 4.32Å; M247-A298 HydrophobicContact SD-CB 3.82Å; M247-F300 HydrophobicContact CB-CZ 4.29Å; M247-F300 HydrophobicContact SD-CE2 3.88Å; M247-F300 HydrophobicContact SD-CZ 3.79Å; M247-M309 HydrophobicContact SD-CE 4.18Å
248I98.9Very high97.1Very high0 Ų023.3 Ų23.30%015%0.154CC..EExtended strand (participates in β ladder)trans-114.7117.2167.9-64.8161.1000107.8A214 T216 D233 M236 A237 L245 I283 W284 I285 V286A214-I248 HydrophobicContact CB-CG1 4.21Å; A214-I248 CarbonylContact O-C 3.23Å; A214-I248 WeakPolarHBondContact O-CA 3.48Å; T216-I248 HydrophobicContact CG2-CG2 3.87Å; T216-I248 VanDerWaalsContact OG1-CG2 3.29Å; T216-I248 WeakPolarHBondContact OG1-CG2 3.4Å; D233-I248 HydrophobicContact CB-CG2 4.04Å; D233-I248 WeakPolarHBondContact OD1-CG2 3.37Å; M236-I248 HydrophobicContact CE-CD1 3.43Å; M236-I248 VanDerWaalsContact CE-CD1 3.43Å; M236-I248 HydrophobicContact CE-CG1 3.84Å; M236-I248 HydrophobicContact CE-CG2 4.29Å; A237-I248 HydrophobicContact CB-CD1 3.9Å; L245-I248 HydrophobicContact CD1-CD1 4.28Å; L245-I248 HydrophobicContact CD1-CG1 3.9Å; I248-I283 HydrophobicContact CD1-CG2 3.71Å; I248-I283 HydrophobicContact CG1-CG2 3.84Å; I248-W284 PolarHBondContact N-O 2.65Å; I248-I285 HydrophobicContact CB-CG1 4.33Å; I248-I285 HydrophobicContact CB-CG2 4.44Å; I248-I285 HydrophobicContact CD1-CG1 4.08Å; I248-I285 HydrophobicContact CG2-CG2 4.4Å; I248-V286 WeakPolarHBondContact O-CG2 3.41Å; I248-V286 PolarHBondContact O-N 2.8Å
249V98.9Very high97.1Very high0 Ų019.3 Ų19.30%014%0.14CC..EExtended strand (participates in β ladder)trans-89.2100.7166.5172.60000107.5V36 H38 L80 A214 A215 T216 M247 V286V36-V249 HydrophobicContact CG1-CG2 4.28Å; H38-V249 HydrophobicContact CB-CB 4.35Å; H38-V249 HydrophobicContact CB-CG1 3.47Å; H38-V249 VanDerWaalsContact CB-CG1 3.47Å; H38-V249 HydrophobicContact CB-CG2 3.87Å; L80-V249 HydrophobicContact CB-CG1 4.31Å; L80-V249 HydrophobicContact CB-CG2 4.3Å; L80-V249 HydrophobicContact CD1-CG2 4.05Å; A214-V249 PolarHBondContact O-N 3.46Å; A215-V249 CarbonylContact C-O 3.58Å; A215-V249 WeakPolarHBondContact CA-O 3.36Å; T216-V249 PolarHBondContact N-O 3.13Å; M247-V249 HydrophobicContact CE-CG2 3.28Å; V249-V286 HydrophobicContact CB-CG2 4.49Å; V249-V286 HydrophobicContact CG2-CG2 4.07Å
250G98.6Very high97.1Very high0 Ų020.4 Ų20.40%015%0.149CC..  trans-91.3179.6-176.700000114.7N40 T216 D233 V286N40-G250 WeakPolarHBondContact CB-O 3.35Å; T216-G250 CarbonylContact O-C 3.57Å; T216-G250 VanDerWaalsContact O-C 3.28Å; T216-G250 WeakPolarHBondContact O-CA 3Å; T216-G250 WeakPolarHBondContact OG1-CA 3.49Å; D233-G250 WeakPolarHBondContact OD2-CA 3.29Å; G250-V286 PolarHBondContact N-O 2.7Å
251G98.4Very high97Very high0 Ų022.8 Ų22.80%017%0.17CC..  trans-159.7-154.1171.700000111.3N40 D41 T216 G219 S253 Q287N40-G251 WeakPolarHBondContact ND2-CA 3.24Å; D41-G251 WeakPolarHBondContact OD2-CA 3.47Å; T216-G251 PolarHBondContact O-N 2.85Å; G219-G251 WeakPolarHBondContact CA-O 3.38Å; G219-G251 PolarHBondContact N-O 3.34Å; G251-S253 VanDerWaalsContact C-N 3.29Å; G251-S253 PolarHBondContact O-N 3.41Å; G251-Q287 PolarHBondContact O-NE2 2.75Å
252H97.5Very high97Very high23 Ų2326.5 Ų26.511%0.10618%0.18CC..SBendtrans78.6-52.8172.4-169.857.6000115.5D41 N116 I178 H217 Y221 Q254D41-H252 WeakPolarHBondContact OD1-CA 3.45Å; D41-H252 PolarHBondContact OD1-N 3.44Å; D41-H252 VanDerWaalsContact OD1-N 3.15Å; D41-H252 PolarHBondContact OD2-N 2.84Å; N116-H252 PolarHBondContact OD1-CE1 3Å; N116-H252 VanDerWaalsContact OD1-CE1 3.25Å; N116-H252 PolarHBondContact OD1-ND1 2.78Å; I178-H252 WeakPolarHBondContact CD1-CE1 3.35Å; H217-H252 AromaticContact CD2-CG 3.93Å; H217-H252 AromaticContact CD2-ND1 3.74Å; H217-H252 VanDerWaalsContact CE1-CA 3.47Å; H217-H252 WeakPolarHBondContact CE1-CA 3.27Å; H217-H252 PolarHBondContact CE1-N 3.09Å; H217-H252 WeakPolarHBondContact NE2-CA 3.45Å; H217-H252 VanDerWaalsContact NE2-CB 3.29Å; H217-H252 WeakPolarHBondContact NE2-CB 3.46Å; H217-H252 AromaticContact NE2-CG 3.73Å; H217-H252 PolarHBondContact NE2-N 2.7Å; H217-H252 AromaticContact NE2-ND1 3.41Å; H217-H252 PolarHBondContact NE2-ND1 2.79Å; Y221-H252 PolarHBondContact OH-CD2 2.98Å; H252-Q254 VanDerWaalsContact C-N 3.27Å; H252-Q254 PolarHBondContact O-N 2.75Å
253S95.1Very high97Very high16 Ų1624.5 Ų24.511%0.11216%0.159CC..SBendtrans-73-23.6-179.254.30000112.4H220 G251 D255 Q287H220-S253 PolarHBondContact N-OG 3.19Å; G251-S253 VanDerWaalsContact C-N 3.29Å; G251-S253 PolarHBondContact O-N 3.41Å; S253-D255 WeakPolarHBondContact CB-OD2 3.16Å; S253-D255 PolarHBondContact OG-OD2 2.84Å; S253-Q287 PolarHBondContact OG-NE2 3.3Å; S253-Q287 PolarHBondContact OG-OE1 2.63Å
254Q94.7Very high97.3Very high9 Ų928.4 Ų28.44%0.04216%0.163CC..  trans59.546.4-179.1-65.6177.350.900112D41 H43 H252 H289 E290 R375D41-Q254 VanDerWaalsContact CB-CD 3.48Å; D41-Q254 HydrophobicContact CB-CG 3.41Å; D41-Q254 VanDerWaalsContact CB-CG 3.41Å; D41-Q254 WeakPolarHBondContact OD1-CG 3.49Å; D41-Q254 PolarHBondContact OD1-NE2 2.85Å; H43-Q254 PolarHBondContact CD2-OE1 3.42Å; H43-Q254 PolarHBondContact NE2-NE2 3.14Å; H252-Q254 VanDerWaalsContact C-N 3.27Å; H252-Q254 PolarHBondContact O-N 2.75Å; Q254-H289 PolarHBondContact O-CD2 2.99Å; Q254-H289 PolarHBondContact O-NE2 3.26Å; Q254-E290 HydrophobicContact CB-CB 3.92Å; Q254-E290 WeakPolarHBondContact CB-OE2 3.5Å; Q254-E290 HydrophobicContact CG-CB 3.82Å; Q254-E290 PolarHBondContact OE1-OE2 3.07Å; Q254-R375 VanDerWaalsContact CB-NH1 3.29Å; Q254-R375 VanDerWaalsContact CD-CZ 3.4Å; Q254-R375 VanDerWaalsContact NE2-NH1 3.13Å
255D94.5Very high97.3Very high37 Ų3729.1 Ų29.120%0.19816%0.164CC..  trans-105.6143.5173.8-66.4-65.8000110.5S253 V257 K265 Q287 H289S253-D255 WeakPolarHBondContact CB-OD2 3.16Å; S253-D255 PolarHBondContact OG-OD2 2.84Å; D255-V257 HydrophobicContact CB-CG2 4.32Å; D255-V257 PolarHBondContact O-N 3.48Å; D255-K265 HydrophobicContact CB-CD 4.29Å; D255-K265 WeakPolarHBondContact OD1-CE 3.39Å; D255-K265 IonicContact OD1-NZ 3.36Å; D255-K265 PolarHBondContact OD1-NZ 2.9Å; D255-K265 IonicContact OD2-NZ 3.73Å; D255-K265 PolarHBondContact OD2-NZ 3.4Å; D255-Q287 WeakPolarHBondContact O-CB 3.49Å; D255-H289 WeakPolarHBondContact O-CA 3.49Å; D255-H289 PolarHBondContact O-N 3.26Å
256P96.5Very high97.2Very high13 Ų1332 Ų328%0.08418%0.177CC..BIsolated β-bridgetrans-71101.8155.429.6-28.7000108.5C258 Y269 H289 L314P256-C258 VanDerWaalsContact C-N 3.32Å; P256-C258 PolarHBondContact O-N 3.04Å; P256-Y269 HydrophobicContact CB-CD1 3.85Å; P256-Y269 HydrophobicContact CB-CG 4.25Å; P256-Y269 HydrophobicContact CG-CD1 4.27Å; P256-Y269 HydrophobicContact CG-CG 4.4Å; P256-H289 HydrophobicContact CB-CB 4.12Å; P256-L314 HydrophobicContact CB-CD1 3.71Å
257V98.1Very high96.8Very high0 Ų036.4 Ų36.40%020%0.202CC..  trans-75.986.2-179.2175.80000110.1H220 D255 M259 D278 Q287H220-V257 HydrophobicContact CB-CG2 3.67Å; D255-V257 HydrophobicContact CB-CG2 4.32Å; D255-V257 PolarHBondContact O-N 3.48Å; V257-M259 HydrophobicContact CG1-SD 4.14Å; V257-D278 HydrophobicContact CG1-CB 4.15Å; V257-Q287 HydrophobicContact CB-CB 4.16Å; V257-Q287 HydrophobicContact CG2-CB 3.67Å; V257-Q287 HydrophobicContact CG2-CG 3.73Å; V257-Q287 PolarHBondContact N-O 3.03Å
258C98.4Very high96.4Very high0 Ų043.3 Ų43.30%024%0.239CC..  trans-123.5116.7172.4-61.40000109.3P256 K265 Q266 Y269 C275 K276 L314P256-C258 VanDerWaalsContact C-N 3.32Å; P256-C258 PolarHBondContact O-N 3.04Å; C258-K265 CarbonylContact O-C 3.58Å; C258-Q266 WeakPolarHBondContact O-CB 3.5Å; C258-Q266 WeakPolarHBondContact O-CG 3.07Å; C258-Q266 PolarHBondContact O-N 3.43Å; C258-Y269 HydrophobicContact CB-CD2 3.65Å; C258-Y269 HydrophobicContact CB-CE2 3.92Å; C258-Y269 HydrophobicContact CB-CG 4.25Å; C258-Y269 VanDerWaalsContact SG-CD2 3.53Å; C258-Y269 WeakPolarHBondContact SG-CE2 3.36Å; C258-C275 WeakPolarHBondContact CA-SG 3.43Å; C258-C275 HydrophobicContact CB-CB 3.99Å; C258-C275 WeakPolarHBondContact CB-SG 3.49Å; C258-C275 WeakPolarHBondContact SG-CB 3.46Å; C258-C275 CovalentContact SG-SG 2.02Å; C258-C275 PolarHBondContact SG-SG 3.43Å; C258-K276 CarbonylContact C-O 3.54Å; C258-K276 WeakPolarHBondContact CA-O 3.36Å; C258-L314 VanDerWaalsContact SG-CD1 3.52Å
259M98.1Very high96.3Very high13 Ų1344.1 Ų44.16%0.06424%0.242CC..EExtended strand (participates in β ladder)trans-81130.7-171.6-54.6-47.6-77.600112.1V257 K264 K265 K276 D278V257-M259 HydrophobicContact CG1-SD 4.14Å; M259-K264 VanDerWaalsContact CE-C 3.46Å; M259-K264 VanDerWaalsContact CE-N 3.31Å; M259-K265 HydrophobicContact SD-CB 4.03Å; M259-K276 PolarHBondContact N-O 2.65Å; M259-D278 HydrophobicContact CE-CB 4.11Å; M259-D278 HydrophobicContact CG-CB 3.86Å; M259-D278 HydrophobicContact SD-CB 3.72Å
260A97.3Very high96.2Very high67 Ų6747.4 Ų47.455%0.55426%0.262SS*.EExtended strand (participates in β ladder)trans-83.2-36.5169.200000110.8K264 Q266A260-K264 PolarHBondContact N-O 3.15Å; A260-Q266 HydrophobicContact CB-CG 3.71Å
261A97.1Very high96.2Very high58 Ų5848.1 Ų48.148%0.47927%0.267SS..EExtended strand (participates in β ladder)trans-151.1175.8175.300000109.1N263 K264A261-N263 PolarHBondContact O-N 3Å; A261-K264 PolarHBondContact N-O 2.88Å; A261-K264 PolarHBondContact O-N 2.76Å; A261-K264 VanDerWaalsContact O-O 3.14Å
262E95.9Very high96.1Very high160 Ų16050.3 Ų50.375%0.74829%0.289SS*.THydrogen-bonded Turntrans-55133.1170.9-163.4-17115500110.2K264E262-K264 PolarHBondContact O-N 3.04Å; E262-K264 VanDerWaalsContact O-N 3.09Å
263N96.9Very high96.1Very high33 Ų3351.8 Ų51.818%0.17630%0.299CS..THydrogen-bonded Turntrans59.714.6179.6-54.1-54000115.7D222 N223 R238 A261 Q280D222-N263 WeakPolarHBondContact CB-O 3.4Å; N223-N263 HydrophobicContact CB-CB 3.82Å; N223-N263 PolarHBondContact N-O 2.87Å; R238-N263 PolarHBondContact NH2-OD1 3.01Å; A261-N263 PolarHBondContact O-N 3Å; N263-Q280 PolarHBondContact OD1-NE2 3.26Å
264K97.1Very high96.3Very high128 Ų12856.7 Ų56.756%0.55733%0.331SS*.EExtended strand (participates in β ladder)trans-138.2112.1178.2-174.8173.4-177.7173.60112.6M259 A260 A261 E262M259-K264 VanDerWaalsContact CE-C 3.46Å; M259-K264 VanDerWaalsContact CE-N 3.31Å; A260-K264 PolarHBondContact N-O 3.15Å; A261-K264 PolarHBondContact N-O 2.88Å; A261-K264 PolarHBondContact O-N 2.76Å; A261-K264 VanDerWaalsContact O-O 3.14Å; E262-K264 PolarHBondContact O-N 3.04Å; E262-K264 VanDerWaalsContact O-N 3.09Å
265K96.2Very high96.4Very high33 Ų3356.9 Ų56.914%0.14333%0.333CS..EExtended strand (participates in β ladder)trans-74.2159.8175.976.2-166.6177.7-153.50112.7D222 D255 C258 M259 V267D222-K265 WeakPolarHBondContact OD1-CB 3.44Å; D222-K265 WeakPolarHBondContact OD1-CG 3.48Å; D222-K265 PolarHBondContact OD1-N 3.21Å; D222-K265 PolarHBondContact OD2-N 3.28Å; D255-K265 HydrophobicContact CB-CD 4.29Å; D255-K265 WeakPolarHBondContact OD1-CE 3.39Å; D255-K265 IonicContact OD1-NZ 3.36Å; D255-K265 PolarHBondContact OD1-NZ 2.9Å; D255-K265 IonicContact OD2-NZ 3.73Å; D255-K265 PolarHBondContact OD2-NZ 3.4Å; C258-K265 CarbonylContact O-C 3.58Å; M259-K265 HydrophobicContact SD-CB 4.03Å; K265-V267 PolarHBondContact O-N 3.45Å
266Q95.9Very high96.6Very high62 Ų6261.7 Ų61.729%0.2935%0.352SS..  trans-77.9110.7167.9-67179.623.200108C258 A260C258-Q266 WeakPolarHBondContact O-CB 3.5Å; C258-Q266 WeakPolarHBondContact O-CG 3.07Å; C258-Q266 PolarHBondContact O-N 3.43Å; A260-Q266 HydrophobicContact CB-CG 3.71Å
267V90.5Very high96.7Very high112 Ų11261.4 Ų61.468%0.67935%0.351SS*.THydrogen-bonded Turntrans-64.2-50.1-178.6179.10000111K265 Y269K265-V267 PolarHBondContact O-N 3.45Å; V267-Y269 PolarHBondContact O-N 2.86Å
268D90.7Very high96.7Very high146 Ų14661.7 Ų61.778%0.78135%0.352SS*.THydrogen-bonded Turntrans-100.756.9-178.6-58.6-49.7000111.6V270D268-V270 PolarHBondContact O-N 2.97Å
269Y96.4Very high96.7Very high16 Ų1666 Ų666%0.06337%0.372CS..PPolyproline II helixtrans-58.4125.6-179.3176.2-106.7000111.6P256 C258 V267 T273 C275 Y294 L314P256-Y269 HydrophobicContact CB-CD1 3.85Å; P256-Y269 HydrophobicContact CB-CG 4.25Å; P256-Y269 HydrophobicContact CG-CD1 4.27Å; P256-Y269 HydrophobicContact CG-CG 4.4Å; C258-Y269 HydrophobicContact CB-CD2 3.65Å; C258-Y269 HydrophobicContact CB-CE2 3.92Å; C258-Y269 HydrophobicContact CB-CG 4.25Å; C258-Y269 VanDerWaalsContact SG-CD2 3.53Å; C258-Y269 WeakPolarHBondContact SG-CE2 3.36Å; V267-Y269 PolarHBondContact O-N 2.86Å; Y269-T273 WeakPolarHBondContact CE2-OG1 3.44Å; Y269-T273 PolarHBondContact OH-O 3.14Å; Y269-C275 HydrophobicContact CE2-CB 4.01Å; Y269-Y294 AromaticContact CE1-CE1 3.92Å; Y269-Y294 HydrophobicContact CE1-CE1 3.92Å; Y269-Y294 AromaticContact CE1-CZ 3.99Å; Y269-L314 HydrophobicContact CD1-CD1 4.45Å; Y269-L314 HydrophobicContact CE1-CB 4.14Å; Y269-L314 HydrophobicContact CE1-CD1 4.05Å
270V97.4Very high96.7Very high69 Ų6965.9 Ų65.942%0.41837%0.371SS..PPolyproline II helixtrans-89.7122.6-177.7-179.10000109.8D268 G272 T273 Y335D268-V270 PolarHBondContact O-N 2.97Å; V270-G272 PolarHBondContact O-N 2.86Å; V270-T273 HydrophobicContact CB-CG2 3.77Å; V270-T273 HydrophobicContact CG1-CG2 3.89Å; V270-T273 WeakPolarHBondContact O-CB 3.34Å; V270-T273 WeakPolarHBondContact O-CG2 3.38Å; V270-T273 PolarHBondContact O-N 3.11Å; V270-T273 PolarHBondContact O-OG1 3.14Å; V270-Y335 HydrophobicContact CG1-CD1 4.27Å; V270-Y335 HydrophobicContact CG1-CE1 3.77Å
271P98Very high96.6Very high16 Ų1665.7 Ų65.710%0.10436%0.361CS..THydrogen-bonded Turntrans-53.9133.5-179-21.224.7000113.7T273 Y294 P316 L319 Y335P271-T273 VanDerWaalsContact C-N 3.31Å; P271-T273 PolarHBondContact O-N 3.05Å; P271-Y294 WeakPolarHBondContact CA-OH 3.36Å; P271-Y294 HydrophobicContact CB-CE1 4.03Å; P271-Y294 WeakPolarHBondContact CB-OH 3.47Å; P271-Y294 WeakPolarHBondContact CG-OH 3.35Å; P271-P316 HydrophobicContact CB-CB 3.89Å; P271-P316 HydrophobicContact CB-CG 4.13Å; P271-L319 HydrophobicContact CB-CB 4.44Å; P271-L319 HydrophobicContact CB-CD1 4.09Å; P271-L319 HydrophobicContact CG-CB 4.42Å; P271-L319 HydrophobicContact CG-CD1 3.93Å; P271-Y335 HydrophobicContact CB-CD1 4.03Å; P271-Y335 HydrophobicContact CB-CD2 3.79Å; P271-Y335 HydrophobicContact CB-CE1 4.48Å; P271-Y335 HydrophobicContact CB-CE2 4.25Å; P271-Y335 HydrophobicContact CB-CG 3.65Å; P271-Y335 HydrophobicContact CG-CD1 4.14Å; P271-Y335 HydrophobicContact CG-CD2 3.6Å; P271-Y335 HydrophobicContact CG-CE1 4.11Å; P271-Y335 HydrophobicContact CG-CE2 3.54Å; P271-Y335 HydrophobicContact CG-CG 3.88Å
272G96.6Very high96.6Very high45 Ų4565 Ų6546%0.46436%0.36SS..THydrogen-bonded Turntrans81.40178.600000115.3V270V270-G272 PolarHBondContact O-N 2.86Å
273T97.6Very high96.7Very high54 Ų5457.4 Ų57.433%0.33132%0.324SS..SBendtrans-81.6163.7171.863.50000111.8Y269 V270 P271 C275Y269-T273 WeakPolarHBondContact CE2-OG1 3.44Å; Y269-T273 PolarHBondContact OH-O 3.14Å; V270-T273 HydrophobicContact CB-CG2 3.77Å; V270-T273 HydrophobicContact CG1-CG2 3.89Å; V270-T273 WeakPolarHBondContact O-CB 3.34Å; V270-T273 WeakPolarHBondContact O-CG2 3.38Å; V270-T273 PolarHBondContact O-N 3.11Å; V270-T273 PolarHBondContact O-OG1 3.14Å; P271-T273 VanDerWaalsContact C-N 3.31Å; P271-T273 PolarHBondContact O-N 3.05Å; T273-C275 PolarHBondContact O-N 2.93Å
274P97.7Very high96.8Very high120 Ų12058 Ų5878%0.77932%0.324SS*.  trans-59.5135.9176.7-25.635.7000112.4
275C98.2Very high96.9Very high12 Ų1251.9 Ų51.98%0.08130%0.297CS..  trans-121.2129.6178.3-177.60000110.1C258 Y269 T273 Y312C258-C275 WeakPolarHBondContact CA-SG 3.43Å; C258-C275 HydrophobicContact CB-CB 3.99Å; C258-C275 WeakPolarHBondContact CB-SG 3.49Å; C258-C275 WeakPolarHBondContact SG-CB 3.46Å; C258-C275 CovalentContact SG-SG 2.02Å; C258-C275 PolarHBondContact SG-SG 3.43Å; Y269-C275 HydrophobicContact CE2-CB 4.01Å; T273-C275 PolarHBondContact O-N 2.93Å; C275-Y312 HydrophobicContact CB-CD1 4.19Å; C275-Y312 HydrophobicContact CB-CE1 4.24Å; C275-Y312 WeakPolarHBondContact SG-CE1 3.44Å
276K97.8Very high97Very high138 Ų13850.3 Ų50.360%0.629%0.29SS*.  trans-108123.4170.6-178.2-177.7173.9-173.50108.2C258 M259C258-K276 CarbonylContact C-O 3.54Å; C258-K276 WeakPolarHBondContact CA-O 3.36Å; M259-K276 PolarHBondContact N-O 2.65Å
277P98.1Very high97.2Very high8 Ų847.3 Ų47.35%0.05228%0.277CS..  trans-73.4166.1178.831.7-33000111.5W284 V286 M309 Y312P277-W284 HydrophobicContact CB-CE3 4.47Å; P277-W284 HydrophobicContact CG-CE3 3.75Å; P277-W284 HydrophobicContact CG-CZ3 4.04Å; P277-V286 HydrophobicContact CB-CG1 3.68Å; P277-V286 HydrophobicContact CG-CG1 4.5Å; P277-M309 HydrophobicContact CG-CE 4.1Å; P277-M309 HydrophobicContact CG-SD 3.71Å; P277-Y312 HydrophobicContact CB-CD1 4.04Å; P277-Y312 HydrophobicContact CB-CE1 4.06Å; P277-Y312 HydrophobicContact CB-CG 4.36Å; P277-Y312 HydrophobicContact CG-CD1 3.93Å; P277-Y312 HydrophobicContact CG-CD2 4.47Å; P277-Y312 HydrophobicContact CG-CE1 4.45Å; P277-Y312 HydrophobicContact CG-CG 3.92Å
278D98.5Very high97.5Very high6 Ų642 Ų423%0.03225%0.245CC..EExtended strand (participates in β ladder)trans-74.7152.1173.3-167.110.7000110.4H220 V257 M259 Q280 W284 I285H220-D278 IonicContact CD2-OD2 3.48Å; H220-D278 IonicContact CE1-OD2 3.99Å; H220-D278 IonicContact NE2-OD2 3.86Å; H220-D278 PolarHBondContact NE2-OD2 2.88Å; V257-D278 HydrophobicContact CG1-CB 4.15Å; M259-D278 HydrophobicContact CE-CB 4.11Å; M259-D278 HydrophobicContact CG-CB 3.86Å; M259-D278 HydrophobicContact SD-CB 3.72Å; D278-Q280 PolarHBondContact OD1-NE2 3.18Å; D278-Q280 PolarHBondContact OD2-NE2 2.85Å; D278-W284 CarbonylContact O-C 3.55Å; D278-W284 WeakPolarHBondContact O-CA 3.43Å; D278-I285 HydrophobicContact CB-CB 4.26Å; D278-I285 PolarHBondContact N-O 3.39Å; D278-I285 PolarHBondContact O-N 2.93Å
279Q98.1Very high97.9Very high89 Ų8936.9 Ų36.942%0.41622%0.216SC..EExtended strand (participates in β ladder)trans-139.2118175.3-161.5178.923.700110.1I283 W284Q279-I283 WeakPolarHBondContact CA-O 3.31Å; Q279-W284 HydrophobicContact CB-CD2 4.38Å; Q279-W284 HydrophobicContact CB-CE3 3.67Å; Q279-W284 HydrophobicContact CB-CH2 4.34Å; Q279-W284 HydrophobicContact CB-CZ3 3.65Å; Q279-W284 HydrophobicContact CG-CD2 4.02Å; Q279-W284 HydrophobicContact CG-CE3 3.81Å; Q279-W284 HydrophobicContact CG-CH2 4.3Å; Q279-W284 HydrophobicContact CG-CZ2 4.48Å; Q279-W284 HydrophobicContact CG-CZ3 3.97Å
280Q98.2Very high97.9Very high11 Ų1136.8 Ų36.85%0.05122%0.216CC..EExtended strand (participates in β ladder)trans-126.4124.3-177.2-61.6-66.5-35.600108.2V234 A237 R238 N263 D278 G282 I283 I285V234-Q280 HydrophobicContact CB-CG 4.48Å; V234-Q280 HydrophobicContact CG1-CG 4.04Å; V234-Q280 HydrophobicContact CG2-CG 4.37Å; A237-Q280 HydrophobicContact CB-CB 3.72Å; R238-Q280 HydrophobicContact CG-CB 4.39Å; N263-Q280 PolarHBondContact OD1-NE2 3.26Å; D278-Q280 PolarHBondContact OD1-NE2 3.18Å; D278-Q280 PolarHBondContact OD2-NE2 2.85Å; Q280-G282 PolarHBondContact O-N 3.3Å; Q280-G282 VanDerWaalsContact O-N 3.15Å; Q280-I283 PolarHBondContact N-O 3.48Å; Q280-I283 WeakPolarHBondContact O-CB 3.48Å; Q280-I283 PolarHBondContact O-N 2.98Å; Q280-I285 HydrophobicContact CB-CD1 4.07Å; Q280-I285 HydrophobicContact CG-CD1 3.74Å
281N96.9Very high97.9Very high64 Ų6436.4 Ų36.434%0.34221%0.207SC..THydrogen-bonded Turntrans53.738176.7-165.733.1000113.7A237 L240 A242 G243 I283A237-N281 WeakPolarHBondContact O-CB 3.47Å; A237-N281 PolarHBondContact O-ND2 2.85Å; L240-N281 PolarHBondContact O-ND2 2.69Å; A242-N281 VanDerWaalsContact CA-O 3.27Å; A242-N281 WeakPolarHBondContact CA-O 3.32Å; A242-N281 VanDerWaalsContact CB-OD1 3.32Å; A242-N281 WeakPolarHBondContact CB-OD1 3.33Å; G243-N281 PolarHBondContact N-O 3.49Å; G243-N281 VanDerWaalsContact N-O 3.07Å; N281-I283 VanDerWaalsContact C-N 3.26Å; N281-I283 PolarHBondContact O-N 2.92Å
282G96.7Very high97.9Very high43 Ų4335.7 Ų35.744%0.44320%0.203SC..THydrogen-bonded Turntrans77.70.7-177.500000115.5Q280Q280-G282 PolarHBondContact O-N 3.3Å; Q280-G282 VanDerWaalsContact O-N 3.15Å
283I98.4Very high98Very high0 Ų035.2 Ų35.20%019%0.188CC..EExtended strand (participates in β ladder)trans-103.6128.1-178.2-53.8172.1000109.1A237 L240 L245 I248 Q279 Q280 N281A237-I283 HydrophobicContact CB-CB 4.28Å; A237-I283 HydrophobicContact CB-CD1 4.17Å; L240-I283 HydrophobicContact CB-CD1 4.18Å; L240-I283 HydrophobicContact CD1-CD1 4.23Å; L245-I283 HydrophobicContact CB-CD1 4.12Å; L245-I283 HydrophobicContact CB-CG1 4.27Å; L245-I283 HydrophobicContact CB-CG2 3.81Å; L245-I283 HydrophobicContact CG-CD1 4.48Å; L245-I283 WeakPolarHBondContact O-CG1 3.41Å; I248-I283 HydrophobicContact CD1-CG2 3.71Å; I248-I283 HydrophobicContact CG1-CG2 3.84Å; Q279-I283 WeakPolarHBondContact CA-O 3.31Å; Q280-I283 PolarHBondContact N-O 3.48Å; Q280-I283 WeakPolarHBondContact O-CB 3.48Å; Q280-I283 PolarHBondContact O-N 2.98Å; N281-I283 VanDerWaalsContact C-N 3.26Å; N281-I283 PolarHBondContact O-N 2.92Å
284W98.6Very high98.1Very high45 Ų4533 Ų3317%0.1717%0.173CC..EExtended strand (participates in β ladder)trans-76.4139.6174.4-63.9106.8000111.3A246 M247 I248 P277 D278 Q279 F300 M309A246-W284 PolarHBondContact O-N 3.23Å; M247-W284 CarbonylContact C-O 3.53Å; M247-W284 VanDerWaalsContact CA-O 3.27Å; M247-W284 WeakPolarHBondContact CA-O 3.29Å; M247-W284 HydrophobicContact CB-CB 4.27Å; M247-W284 HydrophobicContact CG-CB 3.92Å; I248-W284 PolarHBondContact N-O 2.65Å; P277-W284 HydrophobicContact CB-CE3 4.47Å; P277-W284 HydrophobicContact CG-CE3 3.75Å; P277-W284 HydrophobicContact CG-CZ3 4.04Å; D278-W284 CarbonylContact O-C 3.55Å; D278-W284 WeakPolarHBondContact O-CA 3.43Å; Q279-W284 HydrophobicContact CB-CD2 4.38Å; Q279-W284 HydrophobicContact CB-CE3 3.67Å; Q279-W284 HydrophobicContact CB-CH2 4.34Å; Q279-W284 HydrophobicContact CB-CZ3 3.65Å; Q279-W284 HydrophobicContact CG-CD2 4.02Å; Q279-W284 HydrophobicContact CG-CE3 3.81Å; Q279-W284 HydrophobicContact CG-CH2 4.3Å; Q279-W284 HydrophobicContact CG-CZ2 4.48Å; Q279-W284 HydrophobicContact CG-CZ3 3.97Å; W284-F300 AromaticContact CD1-CE1 3.84Å; W284-M309 HydrophobicContact CB-CE 3.75Å; W284-M309 HydrophobicContact CD2-CE 3.7Å; W284-M309 HydrophobicContact CD2-SD 4.14Å; W284-M309 HydrophobicContact CE3-CE 4.25Å; W284-M309 HydrophobicContact CE3-SD 4.35Å; W284-M309 HydrophobicContact CG-CE 3.45Å; W284-M309 VanDerWaalsContact CG-CE 3.45Å; W284-M309 HydrophobicContact CG-SD 4.49Å; W284-M309 HydrophobicContact CZ2-CB 4.13Å
285I98.8Very high98.1Very high0 Ų027.2 Ų27.20%014%0.136CC..EExtended strand (participates in β ladder)trans-124.2128.4176.1-51.3170.5000108.8D233 V234 A237 I248 D278 Q280D233-I285 HydrophobicContact CB-CD1 4.3Å; D233-I285 HydrophobicContact CB-CG2 3.76Å; V234-I285 HydrophobicContact CG2-CD1 4.05Å; A237-I285 HydrophobicContact CB-CD1 4.02Å; I248-I285 HydrophobicContact CB-CG1 4.33Å; I248-I285 HydrophobicContact CB-CG2 4.44Å; I248-I285 HydrophobicContact CD1-CG1 4.08Å; I248-I285 HydrophobicContact CG2-CG2 4.4Å; D278-I285 HydrophobicContact CB-CB 4.26Å; D278-I285 PolarHBondContact N-O 3.39Å; D278-I285 PolarHBondContact O-N 2.93Å; Q280-I285 HydrophobicContact CB-CD1 4.07Å; Q280-I285 HydrophobicContact CG-CD1 3.74Å
286V98.8Very high98.2Very high0 Ų026.7 Ų26.70%013%0.132CC..EExtended strand (participates in β ladder)trans-135.1144.8-175.3-57.10000111.9H38 M247 I248 V249 G250 P277 Y312H38-V286 VanDerWaalsContact CE1-CG2 3.44Å; H38-V286 WeakPolarHBondContact CE1-CG2 3.18Å; H38-V286 VanDerWaalsContact NE2-CG2 3.29Å; H38-V286 WeakPolarHBondContact NE2-CG2 3.34Å; M247-V286 HydrophobicContact CE-CG1 4.44Å; M247-V286 HydrophobicContact CE-CG2 3.37Å; M247-V286 HydrophobicContact CG-CG1 4.43Å; M247-V286 HydrophobicContact CG-CG2 4.27Å; M247-V286 HydrophobicContact SD-CG1 3.96Å; M247-V286 HydrophobicContact SD-CG2 3.93Å; I248-V286 WeakPolarHBondContact O-CG2 3.41Å; I248-V286 PolarHBondContact O-N 2.8Å; V249-V286 HydrophobicContact CB-CG2 4.49Å; V249-V286 HydrophobicContact CG2-CG2 4.07Å; G250-V286 PolarHBondContact N-O 2.7Å; P277-V286 HydrophobicContact CB-CG1 3.68Å; P277-V286 HydrophobicContact CG-CG1 4.5Å; V286-Y312 HydrophobicContact CB-CE2 4.06Å; V286-Y312 HydrophobicContact CG1-CD2 4.26Å; V286-Y312 HydrophobicContact CG1-CE2 3.58Å
287Q98.7Very high98.2Very high0 Ų021.1 Ų21.10%011%0.108CC..  trans-143.6144167.2-60.3-169.7-3.100109.7G251 S253 D255 V257G251-Q287 PolarHBondContact O-NE2 2.75Å; S253-Q287 PolarHBondContact OG-NE2 3.3Å; S253-Q287 PolarHBondContact OG-OE1 2.63Å; D255-Q287 WeakPolarHBondContact O-CB 3.49Å; V257-Q287 HydrophobicContact CB-CB 4.16Å; V257-Q287 HydrophobicContact CG2-CB 3.67Å; V257-Q287 HydrophobicContact CG2-CG 3.73Å; V257-Q287 PolarHBondContact N-O 3.03Å
288A98.6Very high98.2Very high1 Ų120.8 Ų20.81%0.00811%0.105CC..BIsolated β-bridgetrans-105.135.3-178.200000112N40 E290 L314N40-A288 WeakPolarHBondContact OD1-CA 3.41Å; N40-A288 PolarHBondContact OD1-N 3.47Å; A288-E290 PolarHBondContact O-N 3.05Å; A288-L314 HydrophobicContact CB-CD2 4.05Å
289H97.4Very high98.2Very high37 Ų3721.2 Ų21.217%0.17111%0.108CC..  trans66.3-115.7178.8-163.3174.2000112.8N40 Q254 D255 P256 Y294N40-H289 PolarHBondContact ND2-O 2.99Å; Q254-H289 PolarHBondContact O-CD2 2.99Å; Q254-H289 PolarHBondContact O-NE2 3.26Å; D255-H289 WeakPolarHBondContact O-CA 3.49Å; D255-H289 PolarHBondContact O-N 3.26Å; P256-H289 HydrophobicContact CB-CB 4.12Å; H289-Y294 HydrophobicContact CB-CD2 3.77Å; H289-Y294 HydrophobicContact CB-CE2 4.05Å; H289-Y294 AromaticContact ND1-CE2 3.75Å
290E96.9Very high98.3Very high14 Ų1417.2 Ų17.27%0.0659%0.089CC..SBendtrans-151.9164.8-174.865.9-172-175.400110.4D41 Q254 A288 G292 K293 R375D41-E290 HydrophobicContact CB-CB 4.17Å; Q254-E290 HydrophobicContact CB-CB 3.92Å; Q254-E290 WeakPolarHBondContact CB-OE2 3.5Å; Q254-E290 HydrophobicContact CG-CB 3.82Å; Q254-E290 PolarHBondContact OE1-OE2 3.07Å; A288-E290 PolarHBondContact O-N 3.05Å; E290-G292 PolarHBondContact O-N 3.47Å; E290-K293 HydrophobicContact CG-CD 4.09Å; E290-K293 VanDerWaalsContact O-CB 3.23Å; E290-K293 WeakPolarHBondContact O-CB 3.46Å; E290-K293 VanDerWaalsContact O-CG 3.25Å; E290-K293 WeakPolarHBondContact O-CG 3.33Å; E290-K293 PolarHBondContact O-N 3.46Å; E290-K293 IonicContact OE1-NZ 3.6Å; E290-K293 PolarHBondContact OE1-NZ 3.03Å; E290-R375 IonicContact OE2-CZ 3.69Å; E290-R375 IonicContact OE2-NH2 3.58Å
291W97.6Very high98.3Very high61 Ų6120.4 Ų20.423%0.23110%0.104CC..THydrogen-bonded Turntrans64.39166-47.2-12.1000115.4D41 H45 Y54 K293D41-W291 PolarHBondContact O-N 2.95Å; H45-W291 HydrophobicContact CB-CB 3.9Å; H45-W291 WeakPolarHBondContact CB-O 3.27Å; H45-W291 AromaticContact CD2-CG 3.9Å; H45-W291 AromaticContact CE1-CD1 3.46Å; H45-W291 VanDerWaalsContact CE1-CD1 3.46Å; H45-W291 AromaticContact CE1-CD2 3.61Å; H45-W291 AromaticContact CE1-CE2 3.88Å; H45-W291 AromaticContact CE1-CG 3.4Å; H45-W291 VanDerWaalsContact CE1-CG 3.4Å; H45-W291 AromaticContact CE1-NE1 3.8Å; H45-W291 AromaticContact CG-CG 3.81Å; H45-W291 AromaticContact ND1-CD1 3.54Å; H45-W291 AromaticContact ND1-CG 3.49Å; H45-W291 AromaticContact NE2-CD2 3.57Å; H45-W291 AromaticContact NE2-CE3 3.78Å; H45-W291 AromaticContact NE2-CG 3.68Å; Y54-W291 HydrophobicContact CE1-CE3 4.49Å; W291-K293 VanDerWaalsContact C-N 3.29Å; W291-K293 HydrophobicContact CB-CG 4.41Å; W291-K293 HydrophobicContact CE3-CD 4.46Å; W291-K293 VanDerWaalsContact CZ3-NZ 3.35Å
292G98.2Very high98.3Very high2 Ų217.4 Ų17.42%0.0219%0.088CC..THydrogen-bonded Turntrans7222.2-167.900000113.3Y54 E290 Y294 V317Y54-G292 WeakPolarHBondContact CB-O 3.42Å; E290-G292 PolarHBondContact O-N 3.47Å; G292-Y294 PolarHBondContact O-N 3.15Å; G292-V317 WeakPolarHBondContact O-CB 3.29Å; G292-V317 WeakPolarHBondContact O-CG2 3.41Å
293K98.5Very high98.3Very high34 Ų3420 Ų2015%0.1488%0.084CC..SBendtrans-56-33.3171.9-75.1177.5-179.8165.30111.7Y54 E290 W291 P316 V317 L319Y54-K293 HydrophobicContact CD1-CG 4.01Å; Y54-K293 HydrophobicContact CE1-CG 4.41Å; E290-K293 HydrophobicContact CG-CD 4.09Å; E290-K293 VanDerWaalsContact O-CB 3.23Å; E290-K293 WeakPolarHBondContact O-CB 3.46Å; E290-K293 VanDerWaalsContact O-CG 3.25Å; E290-K293 WeakPolarHBondContact O-CG 3.33Å; E290-K293 PolarHBondContact O-N 3.46Å; E290-K293 IonicContact OE1-NZ 3.6Å; E290-K293 PolarHBondContact OE1-NZ 3.03Å; W291-K293 VanDerWaalsContact C-N 3.29Å; W291-K293 HydrophobicContact CB-CG 4.41Å; W291-K293 HydrophobicContact CE3-CD 4.46Å; W291-K293 VanDerWaalsContact CZ3-NZ 3.35Å; K293-P316 WeakPolarHBondContact O-CA 3.36Å; K293-V317 PolarHBondContact O-N 3.35Å; K293-L319 HydrophobicContact CB-CD1 4.09Å; K293-L319 HydrophobicContact CB-CD2 3.95Å; K293-L319 HydrophobicContact CG-CD2 3.91Å
294Y98.8Very high98.1Very high7 Ų723.3 Ų23.33%0.02710%0.102CC..EExtended strand (participates in β ladder)trans-132.2151.3175-58.2-91000111.7Y269 P271 H289 G292 L314 I315 P316 L319Y269-Y294 AromaticContact CE1-CE1 3.92Å; Y269-Y294 HydrophobicContact CE1-CE1 3.92Å; Y269-Y294 AromaticContact CE1-CZ 3.99Å; P271-Y294 WeakPolarHBondContact CA-OH 3.36Å; P271-Y294 HydrophobicContact CB-CE1 4.03Å; P271-Y294 WeakPolarHBondContact CB-OH 3.47Å; P271-Y294 WeakPolarHBondContact CG-OH 3.35Å; H289-Y294 HydrophobicContact CB-CD2 3.77Å; H289-Y294 HydrophobicContact CB-CE2 4.05Å; H289-Y294 AromaticContact ND1-CE2 3.75Å; G292-Y294 PolarHBondContact O-N 3.15Å; Y294-L314 HydrophobicContact CD1-CB 3.72Å; Y294-L314 HydrophobicContact CE1-CB 4.3Å; Y294-L314 HydrophobicContact CG-CB 4.1Å; Y294-I315 CarbonylContact C-O 3.48Å; Y294-I315 VanDerWaalsContact CA-O 3.25Å; Y294-I315 WeakPolarHBondContact CA-O 3.33Å; Y294-P316 VanDerWaalsContact CD1-CA 3.49Å; Y294-P316 HydrophobicContact CD1-CB 3.9Å; Y294-P316 HydrophobicContact CE1-CB 3.71Å; Y294-P316 HydrophobicContact CE1-CG 4.43Å; Y294-L319 HydrophobicContact CD2-CD1 4.41Å; Y294-L319 HydrophobicContact CE1-CD1 3.91Å; Y294-L319 HydrophobicContact CE2-CD1 3.8Å
295V98.9Very high97.8Very high0 Ų023.4 Ų23.40%012%0.117CC..EExtended strand (participates in β ladder)trans-105.1118.1154.11770000106.9L37 T39 Q59 L62 I315 V317L37-V295 HydrophobicContact CB-CG1 4.29Å; L37-V295 HydrophobicContact CD2-CG1 4.28Å; T39-V295 HydrophobicContact CG2-CG2 4.26Å; Q59-V295 HydrophobicContact CG-CG2 3.67Å; L62-V295 HydrophobicContact CD2-CB 3.85Å; L62-V295 HydrophobicContact CD2-CG2 3.81Å; V295-I315 PolarHBondContact N-O 2.93Å; V295-I315 WeakPolarHBondContact O-CB 3.2Å; V295-I315 PolarHBondContact O-N 3.25Å; V295-V317 HydrophobicContact CG2-CG2 4.13Å
296G98.9Very high97.5Very high0 Ų029.9 Ų29.90%015%0.147CC..EExtended strand (participates in β ladder)trans-76.9138.4171.600000110.6L37 H38 Q313L37-G296 CarbonylContact C-O 3.57Å; L37-G296 VanDerWaalsContact CA-O 3.25Å; L37-G296 WeakPolarHBondContact CA-O 3.45Å; H38-G296 PolarHBondContact N-O 3.28Å; H38-G296 WeakPolarHBondContact NE2-CA 3.47Å; H38-G296 PolarHBondContact O-N 3.03Å; G296-Q313 WeakPolarHBondContact CA-O 3.46Å
297R98.8Very high97.3Very high22 Ų2231.3 Ų31.38%0.08315%0.154CC..EExtended strand (participates in β ladder)trans-128.3116.1178.5172.5173.5166.7177.42.5109.4T35 L37 E69 D299 Y312 Q313 I315T35-R297 HydrophobicContact CG2-CG 3.89Å; L37-R297 HydrophobicContact CD2-CB 3.63Å; L37-R297 HydrophobicContact CD2-CG 3.8Å; E69-R297 IonicContact OE1-CZ 3.16Å; E69-R297 IonicContact OE1-NH1 2.73Å; E69-R297 PolarHBondContact OE1-NH1 3.16Å; E69-R297 IonicContact OE1-NH2 2.72Å; E69-R297 PolarHBondContact OE1-NH2 3.28Å; E69-R297 IonicContact OE2-NH1 3.54Å; R297-D299 IonicContact CZ-OD1 3.66Å; R297-D299 IonicContact CZ-OD2 3.49Å; R297-D299 IonicContact NE-OD1 2.77Å; R297-D299 PolarHBondContact NE-OD1 3.3Å; R297-D299 IonicContact NE-OD2 3.9Å; R297-D299 PolarHBondContact NE-OD2 2.88Å; R297-D299 IonicContact NH2-OD1 3.41Å; R297-D299 PolarHBondContact NH2-OD1 3.23Å; R297-D299 IonicContact NH2-OD2 3.3Å; R297-D299 PolarHBondContact NH2-OD2 2.67Å; R297-Y312 WeakPolarHBondContact O-CA 3.49Å; R297-Y312 VanDerWaalsContact O-CD2 3.3Å; R297-Y312 WeakPolarHBondContact O-CD2 3.33Å; R297-Q313 HydrophobicContact CB-CG 4.03Å; R297-Q313 PolarHBondContact N-O 2.95Å; R297-Q313 PolarHBondContact O-N 3.42Å; R297-I315 HydrophobicContact CB-CD1 4.13Å
298A98.8Very high97.2Very high0 Ų037.4 Ų37.40%018%0.18CC..EExtended strand (participates in β ladder)trans-112.2114.4172.500000109.5T35 V36 M247 F300 M309 Y312T35-A298 CarbonylContact C-O 3.59Å; T35-A298 WeakPolarHBondContact CA-O 3.21Å; V36-A298 PolarHBondContact N-O 3.17Å; V36-A298 PolarHBondContact O-N 2.99Å; M247-A298 HydrophobicContact CE-CB 4.32Å; M247-A298 HydrophobicContact SD-CB 3.82Å; A298-F300 HydrophobicContact CB-CD2 4.22Å; A298-F300 HydrophobicContact CB-CE2 3.52Å; A298-F300 HydrophobicContact CB-CZ 4.21Å; A298-M309 HydrophobicContact CB-CE 4.11Å; A298-Y312 HydrophobicContact CB-CD2 3.83Å; A298-Y312 HydrophobicContact CB-CE2 4.27Å
299D98.7Very high97.2Very high16 Ų1638.6 Ų38.69%0.08619%0.186CC..EExtended strand (participates in β ladder)trans-97.6128.8176.1-58.7-54.9000109.5T35 R297 V310 N311T35-D299 WeakPolarHBondContact CB-OD1 3.4Å; T35-D299 WeakPolarHBondContact CG2-OD1 3.24Å; T35-D299 PolarHBondContact OG1-OD1 3.18Å; R297-D299 IonicContact CZ-OD1 3.66Å; R297-D299 IonicContact CZ-OD2 3.49Å; R297-D299 IonicContact NE-OD1 2.77Å; R297-D299 PolarHBondContact NE-OD1 3.3Å; R297-D299 IonicContact NE-OD2 3.9Å; R297-D299 PolarHBondContact NE-OD2 2.88Å; R297-D299 IonicContact NH2-OD1 3.41Å; R297-D299 PolarHBondContact NH2-OD1 3.23Å; R297-D299 IonicContact NH2-OD2 3.3Å; R297-D299 PolarHBondContact NH2-OD2 2.67Å; D299-V310 HydrophobicContact CB-CG2 3.96Å; D299-V310 WeakPolarHBondContact O-CG2 3.34Å; D299-V310 PolarHBondContact O-N 3.31Å; D299-N311 HydrophobicContact CB-CB 4.16Å; D299-N311 PolarHBondContact N-O 2.86Å; D299-N311 PolarHBondContact O-N 3.24Å; D299-N311 PolarHBondContact OD2-ND2 2.88Å
300F98.5Very high97.2Very high4 Ų440.3 Ų40.32%0.01820%0.199CC..EExtended strand (participates in β ladder)trans-123.9145.3-178.8-67.1-90.4000111.9I34 V36 M247 W284 A298 M307 K308 M309I34-F300 PolarHBondContact N-O 2.8Å; I34-F300 WeakPolarHBondContact O-CA 3.44Å; I34-F300 WeakPolarHBondContact O-CB 3.28Å; I34-F300 PolarHBondContact O-N 3.28Å; V36-F300 HydrophobicContact CG2-CD2 4.47Å; V36-F300 HydrophobicContact CG2-CE2 4.34Å; M247-F300 HydrophobicContact CB-CZ 4.29Å; M247-F300 HydrophobicContact SD-CE2 3.88Å; M247-F300 HydrophobicContact SD-CZ 3.79Å; W284-F300 AromaticContact CD1-CE1 3.84Å; A298-F300 HydrophobicContact CB-CD2 4.22Å; A298-F300 HydrophobicContact CB-CE2 3.52Å; A298-F300 HydrophobicContact CB-CZ 4.21Å; F300-M307 HydrophobicContact CB-CG 3.75Å; F300-M307 HydrophobicContact CB-SD 3.86Å; F300-M307 HydrophobicContact CD1-CG 3.52Å; F300-M307 HydrophobicContact CD1-SD 3.12Å; F300-M307 WeakPolarHBondContact CD1-SD 3.41Å; F300-M307 HydrophobicContact CD2-SD 3.88Å; F300-M307 HydrophobicContact CE1-CG 4.27Å; F300-M307 HydrophobicContact CE1-SD 3.42Å; F300-M307 WeakPolarHBondContact CE1-SD 3.35Å; F300-M307 HydrophobicContact CE2-SD 4.13Å; F300-M307 HydrophobicContact CG-CE 4.42Å; F300-M307 HydrophobicContact CG-CG 3.83Å; F300-M307 HydrophobicContact CG-SD 3.36Å; F300-M307 WeakPolarHBondContact CG-SD 3.33Å; F300-M307 HydrophobicContact CZ-SD 3.92Å; F300-K308 VanDerWaalsContact CA-O 3.29Å; F300-K308 WeakPolarHBondContact CA-O 3.24Å; F300-M309 VanDerWaalsContact CD1-CA 3.43Å; F300-M309 HydrophobicContact CD1-CB 3.79Å; F300-M309 HydrophobicContact CD1-CG 4.36Å; F300-M309 HydrophobicContact CE1-CB 3.53Å; F300-M309 HydrophobicContact CE1-CE 3.82Å; F300-M309 HydrophobicContact CE1-CG 4.03Å; F300-M309 HydrophobicContact CE2-CE 4.16Å; F300-M309 HydrophobicContact CZ-CB 4.24Å; F300-M309 HydrophobicContact CZ-CE 3.37Å; F300-M309 HydrophobicContact CZ-CG 4.26Å
301E98.2Very high97.3Very high78 Ų7843.2 Ų43.236%0.36422%0.215SC..EExtended strand (participates in β ladder)trans-104124160.5-71-174.9165.700108.8T31 Y32 K308 V310T31-E301 HydrophobicContact CG2-CB 3.94Å; T31-E301 HydrophobicContact CG2-CG 3.99Å; Y32-E301 CarbonylContact O-C 3.35Å; Y32-E301 WeakPolarHBondContact O-CA 3.22Å; E301-K308 PolarHBondContact N-O 2.74Å; E301-K308 PolarHBondContact O-N 3.48Å; E301-V310 HydrophobicContact CB-CG1 4.22Å; E301-V310 HydrophobicContact CG-CG1 3.84Å; E301-V310 HydrophobicContact CG-CG2 4.48Å
302F97.6Very high97.4Very high2 Ų241.1 Ų41.11%0.00921%0.207CC..EExtended strand (participates in β ladder)trans-102.6127.9170.9175.7-83.5000109.8Y26 Y32 L163 D210 I211 E306 M307Y26-F302 AromaticContact CD1-CE1 3.59Å; Y26-F302 HydrophobicContact CD1-CE1 3.59Å; Y26-F302 AromaticContact CD1-CZ 3.62Å; Y26-F302 HydrophobicContact CD1-CZ 3.62Å; Y26-F302 HydrophobicContact CD2-CE1 4.04Å; Y26-F302 AromaticContact CE1-CE1 3.94Å; Y26-F302 HydrophobicContact CE1-CE1 3.94Å; Y26-F302 AromaticContact CE1-CZ 3.63Å; Y26-F302 HydrophobicContact CE1-CZ 3.63Å; Y26-F302 HydrophobicContact CE2-CE1 4.38Å; Y26-F302 AromaticContact CG-CE1 3.64Å; Y26-F302 HydrophobicContact CG-CE1 3.64Å; Y26-F302 HydrophobicContact CG-CZ 4.17Å; Y32-F302 AromaticContact CD2-CD1 3.92Å; Y32-F302 HydrophobicContact CD2-CD1 3.92Å; Y32-F302 HydrophobicContact CG-CD1 4.49Å; Y32-F302 PolarHBondContact N-O 3.5Å; Y32-F302 PolarHBondContact O-N 3.31Å; L163-F302 HydrophobicContact CD1-CB 3.94Å; L163-F302 HydrophobicContact CD1-CD1 3.75Å; L163-F302 HydrophobicContact CD1-CE1 4.4Å; L163-F302 HydrophobicContact CD1-CG 3.82Å; L163-F302 HydrophobicContact CD2-CD1 3.68Å; L163-F302 HydrophobicContact CD2-CE1 3.57Å; L163-F302 HydrophobicContact CD2-CG 4.47Å; L163-F302 HydrophobicContact CD2-CZ 4.26Å; L163-F302 HydrophobicContact CG-CD1 4.39Å; D210-F302 HydrophobicContact CB-CE2 4.4Å; D210-F302 HydrophobicContact CB-CZ 4.1Å; I211-F302 HydrophobicContact CD1-CB 4.49Å; I211-F302 HydrophobicContact CD1-CD2 3.87Å; I211-F302 HydrophobicContact CD1-CE2 4.41Å; I211-F302 HydrophobicContact CD1-CG 4.31Å; I211-F302 HydrophobicContact CG1-CD2 3.83Å; I211-F302 HydrophobicContact CG1-CE2 3.98Å; F302-E306 CarbonylContact C-O 3.52Å; F302-E306 VanDerWaalsContact CA-O 3.3Å; F302-E306 WeakPolarHBondContact CA-O 3.39Å; F302-M307 HydrophobicContact CD2-CB 4.33Å
303R97Very high97.4Very high98 Ų9844.5 Ų44.537%0.3722%0.223SC..EExtended strand (participates in β ladder)trans-151.1127178.1-172.9-178.2-179.984.710.9110.1D29 T31 G305 E306D29-R303 VanDerWaalsContact CA-NH2 3.26Å; D29-R303 PolarHBondContact O-NH1 3.27Å; D29-R303 PolarHBondContact O-NH2 2.91Å; D29-R303 IonicContact OD1-CZ 3.86Å; D29-R303 IonicContact OD1-NE 3.99Å; D29-R303 IonicContact OD1-NH2 3.03Å; D29-R303 PolarHBondContact OD1-NH2 3.08Å; T31-R303 PolarHBondContact OG1-NH1 3.01Å; R303-G305 VanDerWaalsContact C-N 3.27Å; R303-G305 PolarHBondContact O-N 3.04Å; R303-E306 PolarHBondContact N-O 3.34Å; R303-E306 PolarHBondContact O-N 3.46Å
304N94.2Very high97.4Very high68 Ų6843 Ų4336%0.36422%0.216SC..THydrogen-bonded Turntrans52.440.2174.4-61.2-25.4000114.3Y26 D29 E306Y26-N304 VanDerWaalsContact OH-C 3.28Å; D29-N304 PolarHBondContact N-OD1 2.96Å; D29-N304 PolarHBondContact OD1-ND2 3.41Å; N304-E306 VanDerWaalsContact C-N 3.28Å; N304-E306 PolarHBondContact O-N 2.9Å
305G91.6Very high97.4Very high47 Ų4744 Ų4449%0.48522%0.221SC..THydrogen-bonded Turntrans83.6-3.717900000114.8Y26 R303Y26-G305 PolarHBondContact OH-N 3.23Å; Y26-G305 VanDerWaalsContact OH-N 3.12Å; R303-G305 VanDerWaalsContact C-N 3.27Å; R303-G305 PolarHBondContact O-N 3.04Å
306E93.2Very high97.4Very high136 Ų13644.1 Ų44.164%0.63622%0.223SC*.EExtended strand (participates in β ladder)trans-99.5130.1175.4-170.8-177.8168.100110.2F302 R303 N304F302-E306 CarbonylContact C-O 3.52Å; F302-E306 VanDerWaalsContact CA-O 3.3Å; F302-E306 WeakPolarHBondContact CA-O 3.39Å; R303-E306 PolarHBondContact N-O 3.34Å; R303-E306 PolarHBondContact O-N 3.46Å; N304-E306 VanDerWaalsContact C-N 3.28Å; N304-E306 PolarHBondContact O-N 2.9Å
307M94.5Very high97.4Very high31 Ų3144.1 Ų44.115%0.15322%0.223CC..EExtended strand (participates in β ladder)trans-106115.1169.9-164.1-150.8-98.300109.5I211 A246 F300 F302I211-M307 HydrophobicContact CB-CE 4.2Å; I211-M307 HydrophobicContact CD1-CE 3.59Å; I211-M307 HydrophobicContact CG1-CE 3.86Å; I211-M307 HydrophobicContact CG2-CE 3.27Å; A246-M307 HydrophobicContact CB-CB 4.44Å; A246-M307 HydrophobicContact CB-CE 3.71Å; A246-M307 HydrophobicContact CB-SD 3.44Å; A246-M307 WeakPolarHBondContact CB-SD 3.26Å; F300-M307 HydrophobicContact CB-CG 3.75Å; F300-M307 HydrophobicContact CB-SD 3.86Å; F300-M307 HydrophobicContact CD1-CG 3.52Å; F300-M307 HydrophobicContact CD1-SD 3.12Å; F300-M307 WeakPolarHBondContact CD1-SD 3.41Å; F300-M307 HydrophobicContact CD2-SD 3.88Å; F300-M307 HydrophobicContact CE1-CG 4.27Å; F300-M307 HydrophobicContact CE1-SD 3.42Å; F300-M307 WeakPolarHBondContact CE1-SD 3.35Å; F300-M307 HydrophobicContact CE2-SD 4.13Å; F300-M307 HydrophobicContact CG-CE 4.42Å; F300-M307 HydrophobicContact CG-CG 3.83Å; F300-M307 HydrophobicContact CG-SD 3.36Å; F300-M307 WeakPolarHBondContact CG-SD 3.33Å; F300-M307 HydrophobicContact CZ-SD 3.92Å; F302-M307 HydrophobicContact CD2-CB 4.33Å
308K97.1Very high97.4Very high127 Ų12743.3 Ų43.355%0.55222%0.22SC*.EExtended strand (participates in β ladder)trans-109.7123.1179.7-179.3-177.7176.2-174.30110.4F300 E301 V310F300-K308 VanDerWaalsContact CA-O 3.29Å; F300-K308 WeakPolarHBondContact CA-O 3.24Å; E301-K308 PolarHBondContact N-O 2.74Å; E301-K308 PolarHBondContact O-N 3.48Å; K308-V310 PolarHBondContact O-N 2.92Å
309M98.1Very high97.3Very high26 Ų2643.9 Ų43.913%0.12822%0.223CC..EExtended strand (participates in β ladder)trans-71122.2171-167.8-178.4-75.700108.9M247 P277 W284 A298 F300 Y312M247-M309 HydrophobicContact SD-CE 4.18Å; P277-M309 HydrophobicContact CG-CE 4.1Å; P277-M309 HydrophobicContact CG-SD 3.71Å; W284-M309 HydrophobicContact CB-CE 3.75Å; W284-M309 HydrophobicContact CD2-CE 3.7Å; W284-M309 HydrophobicContact CD2-SD 4.14Å; W284-M309 HydrophobicContact CE3-CE 4.25Å; W284-M309 HydrophobicContact CE3-SD 4.35Å; W284-M309 HydrophobicContact CG-CE 3.45Å; W284-M309 VanDerWaalsContact CG-CE 3.45Å; W284-M309 HydrophobicContact CG-SD 4.49Å; W284-M309 HydrophobicContact CZ2-CB 4.13Å; A298-M309 HydrophobicContact CB-CE 4.11Å; F300-M309 VanDerWaalsContact CD1-CA 3.43Å; F300-M309 HydrophobicContact CD1-CB 3.79Å; F300-M309 HydrophobicContact CD1-CG 4.36Å; F300-M309 HydrophobicContact CE1-CB 3.53Å; F300-M309 HydrophobicContact CE1-CE 3.82Å; F300-M309 HydrophobicContact CE1-CG 4.03Å; F300-M309 HydrophobicContact CE2-CE 4.16Å; F300-M309 HydrophobicContact CZ-CB 4.24Å; F300-M309 HydrophobicContact CZ-CE 3.37Å; F300-M309 HydrophobicContact CZ-CG 4.26Å; M309-Y312 HydrophobicContact SD-CG 4.44Å
310V98.2Very high97.3Very high74 Ų7445.6 Ų45.645%0.44823%0.229SC..EExtended strand (participates in β ladder)trans-102.7-25.3180-65.50000112.4D299 E301 K308D299-V310 HydrophobicContact CB-CG2 3.96Å; D299-V310 WeakPolarHBondContact O-CG2 3.34Å; D299-V310 PolarHBondContact O-N 3.31Å; E301-V310 HydrophobicContact CB-CG1 4.22Å; E301-V310 HydrophobicContact CG-CG1 3.84Å; E301-V310 HydrophobicContact CG-CG2 4.48Å; K308-V310 PolarHBondContact O-N 2.92Å
311N98.3Very high97.1Very high74 Ų7449.7 Ų49.740%0.39625%0.248SC..EExtended strand (participates in β ladder)trans-154146.4177.2-177.446.4000110.9D299D299-N311 HydrophobicContact CB-CB 4.16Å; D299-N311 PolarHBondContact N-O 2.86Å; D299-N311 PolarHBondContact O-N 3.24Å; D299-N311 PolarHBondContact OD2-ND2 2.88Å
312Y98.6Very high96.9Very high18 Ų1852.9 Ų52.97%0.07126%0.26CS..EExtended strand (participates in β ladder)trans-141.2141.2171.1-176.1-105.6000110.8H38 C275 P277 V286 R297 A298 M309 L314H38-Y312 PolarHBondContact CE1-OH 2.94Å; H38-Y312 AromaticContact NE2-CE2 3.58Å; H38-Y312 AromaticContact NE2-CZ 3.8Å; H38-Y312 PolarHBondContact NE2-OH 3.05Å; H38-Y312 VanDerWaalsContact NE2-OH 3.1Å; C275-Y312 HydrophobicContact CB-CD1 4.19Å; C275-Y312 HydrophobicContact CB-CE1 4.24Å; C275-Y312 WeakPolarHBondContact SG-CE1 3.44Å; P277-Y312 HydrophobicContact CB-CD1 4.04Å; P277-Y312 HydrophobicContact CB-CE1 4.06Å; P277-Y312 HydrophobicContact CB-CG 4.36Å; P277-Y312 HydrophobicContact CG-CD1 3.93Å; P277-Y312 HydrophobicContact CG-CD2 4.47Å; P277-Y312 HydrophobicContact CG-CE1 4.45Å; P277-Y312 HydrophobicContact CG-CG 3.92Å; V286-Y312 HydrophobicContact CB-CE2 4.06Å; V286-Y312 HydrophobicContact CG1-CD2 4.26Å; V286-Y312 HydrophobicContact CG1-CE2 3.58Å; R297-Y312 WeakPolarHBondContact O-CA 3.49Å; R297-Y312 VanDerWaalsContact O-CD2 3.3Å; R297-Y312 WeakPolarHBondContact O-CD2 3.33Å; A298-Y312 HydrophobicContact CB-CD2 3.83Å; A298-Y312 HydrophobicContact CB-CE2 4.27Å; M309-Y312 HydrophobicContact SD-CG 4.44Å; Y312-L314 HydrophobicContact CE1-CD2 4.37Å; Y312-L314 HydrophobicContact CE1-CG 4.31Å; Y312-L314 WeakPolarHBondContact OH-CD2 3.44Å
313Q98.5Very high96.8Very high73 Ų7354.6 Ų54.634%0.34127%0.27SS..EExtended strand (participates in β ladder)trans-154.1148.3172.855.7-179.7-13.600111.9G296 R297 I315G296-Q313 WeakPolarHBondContact CA-O 3.46Å; R297-Q313 HydrophobicContact CB-CG 4.03Å; R297-Q313 PolarHBondContact N-O 2.95Å; R297-Q313 PolarHBondContact O-N 3.42Å; Q313-I315 HydrophobicContact CG-CD1 4.25Å; Q313-I315 HydrophobicContact CG-CG1 3.8Å
314L98.7Very high96.7Very high3 Ų354.3 Ų54.32%0.01628%0.28CS..EExtended strand (participates in β ladder)trans-95.9109.8161.4-68.4-173.9000108.8P256 C258 Y269 A288 Y294 Y312 P316P256-L314 HydrophobicContact CB-CD1 3.71Å; C258-L314 VanDerWaalsContact SG-CD1 3.52Å; Y269-L314 HydrophobicContact CD1-CD1 4.45Å; Y269-L314 HydrophobicContact CE1-CB 4.14Å; Y269-L314 HydrophobicContact CE1-CD1 4.05Å; A288-L314 HydrophobicContact CB-CD2 4.05Å; Y294-L314 HydrophobicContact CD1-CB 3.72Å; Y294-L314 HydrophobicContact CE1-CB 4.3Å; Y294-L314 HydrophobicContact CG-CB 4.1Å; Y312-L314 HydrophobicContact CE1-CD2 4.37Å; Y312-L314 HydrophobicContact CE1-CG 4.31Å; Y312-L314 WeakPolarHBondContact OH-CD2 3.44Å; L314-P316 WeakPolarHBondContact O-CD 3.34Å
315I98.8Very high96.7Very high26 Ų2657 Ų5713%0.13329%0.285CS..EExtended strand (participates in β ladder)trans-89.9111.7-177.8-52.7170.6000108.5L62 I66 Y294 V295 R297 Q313L62-I315 HydrophobicContact CD1-CD1 4.33Å; L62-I315 HydrophobicContact CD1-CG2 3.95Å; L62-I315 HydrophobicContact CD2-CB 4.13Å; L62-I315 HydrophobicContact CD2-CG2 3.77Å; I66-I315 HydrophobicContact CD1-CD1 3.68Å; Y294-I315 CarbonylContact C-O 3.48Å; Y294-I315 VanDerWaalsContact CA-O 3.25Å; Y294-I315 WeakPolarHBondContact CA-O 3.33Å; V295-I315 PolarHBondContact N-O 2.93Å; V295-I315 WeakPolarHBondContact O-CB 3.2Å; V295-I315 PolarHBondContact O-N 3.25Å; R297-I315 HydrophobicContact CB-CD1 4.13Å; Q313-I315 HydrophobicContact CG-CD1 4.25Å; Q313-I315 HydrophobicContact CG-CG1 3.8Å
316P98.7Very high96.8Very high4 Ų465 Ų653%0.02631%0.309CS..EExtended strand (participates in β ladder)trans-68.7135.9-179.526.8-33.1000111.6P271 K293 Y294 L314 N318 L319 T336P271-P316 HydrophobicContact CB-CB 3.89Å; P271-P316 HydrophobicContact CB-CG 4.13Å; K293-P316 WeakPolarHBondContact O-CA 3.36Å; Y294-P316 VanDerWaalsContact CD1-CA 3.49Å; Y294-P316 HydrophobicContact CD1-CB 3.9Å; Y294-P316 HydrophobicContact CE1-CB 3.71Å; Y294-P316 HydrophobicContact CE1-CG 4.43Å; L314-P316 WeakPolarHBondContact O-CD 3.34Å; P316-N318 PolarHBondContact O-N 3.08Å; P316-L319 HydrophobicContact CB-CB 4.08Å; P316-L319 HydrophobicContact CB-CD1 3.84Å; P316-L319 HydrophobicContact CB-CG 3.88Å; P316-T336 HydrophobicContact CG-CG2 3.46Å; P316-T336 VanDerWaalsContact CG-CG2 3.46Å
317V98.8Very high96.8Very high0 Ų063 Ų630%030%0.304CS..SBendtrans-95.392.1178.3-170.20000108.6Y54 A58 L62 G292 K293 V295 L319 I339Y54-V317 WeakPolarHBondContact CA-O 3.45Å; Y54-V317 PolarHBondContact N-O 2.86Å; A58-V317 HydrophobicContact CB-CG1 3.61Å; L62-V317 HydrophobicContact CD2-CG2 4.08Å; G292-V317 WeakPolarHBondContact O-CB 3.29Å; G292-V317 WeakPolarHBondContact O-CG2 3.41Å; K293-V317 PolarHBondContact O-N 3.35Å; V295-V317 HydrophobicContact CG2-CG2 4.13Å; V317-L319 PolarHBondContact O-N 2.87Å; V317-I339 HydrophobicContact CG1-CD1 4.42Å
318N98.7Very high96.7Very high4 Ų464.2 Ų64.22%0.02132%0.324CS..SBendtrans54.524.8178.5-67.4-17.7000115.2G52 E53 P316 L334 I339G52-N318 WeakPolarHBondContact O-CB 3.42Å; E53-N318 WeakPolarHBondContact CG-O 3.34Å; P316-N318 PolarHBondContact O-N 3.08Å; N318-L334 HydrophobicContact CB-CD2 4.08Å; N318-L334 WeakPolarHBondContact O-CD2 3.13Å; N318-I339 PolarHBondContact ND2-O 3.25Å; N318-I339 WeakPolarHBondContact OD1-CB 3.31Å; N318-I339 PolarHBondContact OD1-N 2.66Å
319L98.3Very high96.5Very high13 Ų1364.8 Ų64.87%0.06833%0.326CS..  trans-64.2143.5177.9-60.5-173.9000111.4E53 Y54 P271 K293 Y294 P316 V317 Y335E53-L319 HydrophobicContact CB-CD2 4.36Å; Y54-L319 HydrophobicContact CD1-CD2 4.08Å; P271-L319 HydrophobicContact CB-CB 4.44Å; P271-L319 HydrophobicContact CB-CD1 4.09Å; P271-L319 HydrophobicContact CG-CB 4.42Å; P271-L319 HydrophobicContact CG-CD1 3.93Å; K293-L319 HydrophobicContact CB-CD1 4.09Å; K293-L319 HydrophobicContact CB-CD2 3.95Å; K293-L319 HydrophobicContact CG-CD2 3.91Å; Y294-L319 HydrophobicContact CD2-CD1 4.41Å; Y294-L319 HydrophobicContact CE1-CD1 3.91Å; Y294-L319 HydrophobicContact CE2-CD1 3.8Å; P316-L319 HydrophobicContact CB-CB 4.08Å; P316-L319 HydrophobicContact CB-CD1 3.84Å; P316-L319 HydrophobicContact CB-CG 3.88Å; V317-L319 PolarHBondContact O-N 2.87Å; L319-Y335 HydrophobicContact CB-CD2 4.15Å; L319-Y335 PolarHBondContact O-N 2.9Å
320K97.8Very high96.3Very high51 Ų5166.2 Ų66.222%0.22234%0.339CS..EExtended strand (participates in β ladder)trans-124.3148.7-176.4-62.8179.8-179.1-178.70111.9Y51 E53 R332 V333 L334 Y335Y51-K320 WeakPolarHBondContact O-CE 3.39Å; Y51-K320 PolarHBondContact O-NZ 3.39Å; E53-K320 HydrophobicContact CG-CB 4.44Å; E53-K320 HydrophobicContact CG-CD 4.38Å; E53-K320 HydrophobicContact CG-CG 4.19Å; E53-K320 PolarHBondContact OE1-N 3.14Å; K320-R332 HydrophobicContact CB-CB 4.11Å; K320-R332 HydrophobicContact CD-CB 4.05Å; K320-V333 CarbonylContact C-O 3.59Å; K320-V333 WeakPolarHBondContact CA-O 3.35Å; K320-V333 WeakPolarHBondContact CB-O 3.32Å; K320-L334 HydrophobicContact CD-CD2 4.39Å; K320-L334 HydrophobicContact CG-CD2 3.79Å; K320-L334 HydrophobicContact CG-CG 4.17Å; K320-Y335 VanDerWaalsContact C-CE2 3.45Å
321K95.6Very high96.1Very high91 Ų9167.6 Ų67.640%0.39634%0.341SS..EExtended strand (participates in β ladder)trans-106.5146.116654.8-174.9179.4-173.80110.7V323 R332 V333 Y335K321-V323 HydrophobicContact CD-CG2 4.34Å; K321-V323 HydrophobicContact CG-CG2 4.12Å; K321-R332 CarbonylContact O-C 3.5Å; K321-R332 WeakPolarHBondContact O-CA 3.48Å; K321-V333 HydrophobicContact CD-CG2 4.24Å; K321-V333 HydrophobicContact CG-CG2 3.55Å; K321-V333 PolarHBondContact N-O 3.37Å; K321-V333 PolarHBondContact O-N 3.12Å; K321-Y335 HydrophobicContact CB-CD2 4.38Å; K321-Y335 HydrophobicContact CB-CE1 4.09Å; K321-Y335 HydrophobicContact CB-CE2 3.65Å; K321-Y335 HydrophobicContact CD-CD1 4.21Å; K321-Y335 HydrophobicContact CD-CE1 3.81Å; K321-Y335 HydrophobicContact CG-CE1 4.27Å; K321-Y335 HydrophobicContact CG-CE2 4.31Å
322K94.1Very high95.9Very high145 Ų14568.6 Ų68.663%0.6334%0.339SS*.EExtended strand (participates in β ladder)trans-78124.1166.7-170.6177.5-179.8-179.50108.8S330 E331K322-S330 WeakPolarHBondContact CE-OG 3.43Å; K322-E331 CarbonylContact C-O 3.48Å; K322-E331 WeakPolarHBondContact CA-O 3.43Å
323V95.3Very high95.8Very high37 Ų3769.5 Ų69.522%0.22435%0.346CS..EExtended strand (participates in β ladder)trans-113.7127.7172.5174.80000107.3K321 W325 S330 E331 V333K321-V323 HydrophobicContact CD-CG2 4.34Å; K321-V323 HydrophobicContact CG-CG2 4.12Å; V323-W325 HydrophobicContact CG1-CD2 4.1Å; V323-W325 HydrophobicContact CG1-CE3 4.13Å; V323-W325 HydrophobicContact CG1-CH2 4.1Å; V323-W325 HydrophobicContact CG1-CZ2 4.06Å; V323-W325 HydrophobicContact CG1-CZ3 4.13Å; V323-S330 CarbonylContact O-C 3.55Å; V323-S330 WeakPolarHBondContact O-CA 3.4Å; V323-E331 PolarHBondContact N-O 2.7Å; V323-E331 PolarHBondContact O-N 2.97Å; V323-V333 HydrophobicContact CG2-CG1 4.47Å; V323-V333 HydrophobicContact CG2-CG2 3.56Å
324T95.1Very high95.8Very high92 Ų9268.5 Ų68.556%0.56434%0.343SS*.EExtended strand (participates in β ladder)trans-99.8122.6171.4-55.90000108.5K329 S330T324-K329 CarbonylContact C-O 3.59Å; T324-K329 WeakPolarHBondContact CA-O 3.42Å; T324-S330 PolarHBondContact OG1-OG 3.2Å
325W93Very high95.8Very high126 Ų12672.3 Ų72.348%0.47736%0.357SS..  trans-84.1165.5-179.3-55.8110.4000111.1V323 D327 G328 K329 E331 V333V323-W325 HydrophobicContact CG1-CD2 4.1Å; V323-W325 HydrophobicContact CG1-CE3 4.13Å; V323-W325 HydrophobicContact CG1-CH2 4.1Å; V323-W325 HydrophobicContact CG1-CZ2 4.06Å; V323-W325 HydrophobicContact CG1-CZ3 4.13Å; W325-D327 PolarHBondContact O-N 2.71Å; W325-D327 VanDerWaalsContact O-N 3.12Å; W325-G328 PolarHBondContact O-N 3.34Å; W325-K329 PolarHBondContact N-O 2.85Å; W325-E331 WeakPolarHBondContact CZ2-OE2 3.4Å; W325-E331 PolarHBondContact NE1-OE2 2.72Å; W325-V333 HydrophobicContact CZ2-CG1 4.46Å
326E93.4Very high95.8Very high213 Ų21372.7 Ų72.7100%0.99536%0.361SS*.THydrogen-bonded Turntrans-58.7-25.4-178.5-65.8-177.1170.600113.5G328E326-G328 PolarHBondContact O-N 2.97Å
327D93.7Very high95.7Very high96 Ų9678 Ų7851%0.51340%0.395SS..THydrogen-bonded Turntrans-79.63.8176.176.2-14.7000113.8W325 K329W325-D327 PolarHBondContact O-N 2.71Å; W325-D327 VanDerWaalsContact O-N 3.12Å; D327-K329 PolarHBondContact O-N 3.22Å; D327-K329 VanDerWaalsContact OD1-CB 3.23Å; D327-K329 WeakPolarHBondContact OD1-CB 3.4Å; D327-K329 WeakPolarHBondContact OD1-CG 3.47Å; D327-K329 PolarHBondContact OD1-N 3.19Å; D327-K329 VanDerWaalsContact OD2-CD 3.3Å; D327-K329 WeakPolarHBondContact OD2-CD 3.3Å; D327-K329 WeakPolarHBondContact OD2-CE 3.26Å; D327-K329 WeakPolarHBondContact OD2-CG 3.17Å; D327-K329 IonicContact OD2-NZ 2.63Å; D327-K329 PolarHBondContact OD2-NZ 2.82Å
328G92.3Very high95.7Very high56 Ų5684.8 Ų84.858%0.57743%0.427SS*.SBendtrans80.5-5.3-177.800000114.3W325 E326W325-G328 PolarHBondContact O-N 3.34Å; E326-G328 PolarHBondContact O-N 2.97Å
329K93.2Very high95.7Very high138 Ų13885.7 Ų85.760%0.643%0.432SS*.  trans-74.5146.1175.4-63.4-174.1-167.4121.40110.2T324 W325 D327T324-K329 CarbonylContact C-O 3.59Å; T324-K329 WeakPolarHBondContact CA-O 3.42Å; W325-K329 PolarHBondContact N-O 2.85Å; D327-K329 PolarHBondContact O-N 3.22Å; D327-K329 VanDerWaalsContact OD1-CB 3.23Å; D327-K329 WeakPolarHBondContact OD1-CB 3.4Å; D327-K329 WeakPolarHBondContact OD1-CG 3.47Å; D327-K329 PolarHBondContact OD1-N 3.19Å; D327-K329 VanDerWaalsContact OD2-CD 3.3Å; D327-K329 WeakPolarHBondContact OD2-CD 3.3Å; D327-K329 WeakPolarHBondContact OD2-CE 3.26Å; D327-K329 WeakPolarHBondContact OD2-CG 3.17Å; D327-K329 IonicContact OD2-NZ 2.63Å; D327-K329 PolarHBondContact OD2-NZ 2.82Å
330S92.6Very high95.7Very high57 Ų5788.3 Ų88.340%0.39946%0.455SS..EExtended strand (participates in β ladder)trans-113.5141.1174.4-60.40000111.3K322 V323 T324K322-S330 WeakPolarHBondContact CE-OG 3.43Å; V323-S330 CarbonylContact O-C 3.55Å; V323-S330 WeakPolarHBondContact O-CA 3.4Å; T324-S330 PolarHBondContact OG1-OG 3.2Å
331E94.2Very high95.8Very high103 Ų10388.2 Ų88.248%0.48146%0.456SS..EExtended strand (participates in β ladder)trans-130.1148.2176.7-175.9177.5-174.100110.1K322 V323 W325 V333K322-E331 CarbonylContact C-O 3.48Å; K322-E331 WeakPolarHBondContact CA-O 3.43Å; V323-E331 PolarHBondContact N-O 2.7Å; V323-E331 PolarHBondContact O-N 2.97Å; W325-E331 WeakPolarHBondContact CZ2-OE2 3.4Å; W325-E331 PolarHBondContact NE1-OE2 2.72Å; E331-V333 HydrophobicContact CG-CG1 4.13Å
332R94.9Very high95.9Very high94 Ų9485.3 Ų85.336%0.35545%0.445SS..EExtended strand (participates in β ladder)trans-94112.9169.7-73.9-172.6-178.7-96.53.9109.8Y51 K320 K321Y51-R332 VanDerWaalsContact CE2-NH2 3.27Å; Y51-R332 VanDerWaalsContact CZ-NH2 3.27Å; Y51-R332 PolarHBondContact OH-NH2 3.02Å; K320-R332 HydrophobicContact CB-CB 4.11Å; K320-R332 HydrophobicContact CD-CB 4.05Å; K321-R332 CarbonylContact O-C 3.5Å; K321-R332 WeakPolarHBondContact O-CA 3.48Å
333V97.2Very high96.1Very high37 Ų3784.5 Ų84.522%0.22444%0.443CS..EExtended strand (participates in β ladder)trans-109.3142.9179.3-53.70000110.3K320 K321 V323 W325 E331K320-V333 CarbonylContact C-O 3.59Å; K320-V333 WeakPolarHBondContact CA-O 3.35Å; K320-V333 WeakPolarHBondContact CB-O 3.32Å; K321-V333 HydrophobicContact CD-CG2 4.24Å; K321-V333 HydrophobicContact CG-CG2 3.55Å; K321-V333 PolarHBondContact N-O 3.37Å; K321-V333 PolarHBondContact O-N 3.12Å; V323-V333 HydrophobicContact CG2-CG1 4.47Å; V323-V333 HydrophobicContact CG2-CG2 3.56Å; W325-V333 HydrophobicContact CZ2-CG1 4.46Å; E331-V333 HydrophobicContact CG-CG1 4.13Å
334L98.3Very high96.3Very high52 Ų5288.5 Ų88.527%0.27246%0.459SS..EExtended strand (participates in β ladder)trans-64.3143.9177.4-69.1159.3000111.3N318 K320 T336 E338N318-L334 HydrophobicContact CB-CD2 4.08Å; N318-L334 WeakPolarHBondContact O-CD2 3.13Å; K320-L334 HydrophobicContact CD-CD2 4.39Å; K320-L334 HydrophobicContact CG-CD2 3.79Å; K320-L334 HydrophobicContact CG-CG 4.17Å; L334-T336 VanDerWaalsContact CB-O 3.23Å; L334-T336 WeakPolarHBondContact CB-O 3.3Å; L334-E338 HydrophobicContact CD1-CB 3.57Å; L334-E338 HydrophobicContact CD1-CG 4.03Å
335Y97.9Very high96.5Very high83 Ų8384.1 Ų84.133%0.32543%0.432SS..SBendtrans-72.6-35.8171.1-82.2-83.1000112.5V270 P271 L319 K320 K321V270-Y335 HydrophobicContact CG1-CD1 4.27Å; V270-Y335 HydrophobicContact CG1-CE1 3.77Å; P271-Y335 HydrophobicContact CB-CD1 4.03Å; P271-Y335 HydrophobicContact CB-CD2 3.79Å; P271-Y335 HydrophobicContact CB-CE1 4.48Å; P271-Y335 HydrophobicContact CB-CE2 4.25Å; P271-Y335 HydrophobicContact CB-CG 3.65Å; P271-Y335 HydrophobicContact CG-CD1 4.14Å; P271-Y335 HydrophobicContact CG-CD2 3.6Å; P271-Y335 HydrophobicContact CG-CE1 4.11Å; P271-Y335 HydrophobicContact CG-CE2 3.54Å; P271-Y335 HydrophobicContact CG-CG 3.88Å; L319-Y335 HydrophobicContact CB-CD2 4.15Å; L319-Y335 PolarHBondContact O-N 2.9Å; K320-Y335 VanDerWaalsContact C-CE2 3.45Å; K321-Y335 HydrophobicContact CB-CD2 4.38Å; K321-Y335 HydrophobicContact CB-CE1 4.09Å; K321-Y335 HydrophobicContact CB-CE2 3.65Å; K321-Y335 HydrophobicContact CD-CD1 4.21Å; K321-Y335 HydrophobicContact CD-CE1 3.81Å; K321-Y335 HydrophobicContact CG-CE1 4.27Å; K321-Y335 HydrophobicContact CG-CE2 4.31Å
336T97.9Very high96.8Very high35 Ų3579.2 Ų79.222%0.21542%0.415CS..SBendtrans-131.2167.7-17858.10000110P316 L334 E338P316-T336 HydrophobicContact CG-CG2 3.46Å; P316-T336 VanDerWaalsContact CG-CG2 3.46Å; L334-T336 VanDerWaalsContact CB-O 3.23Å; L334-T336 WeakPolarHBondContact CB-O 3.3Å; T336-E338 PolarHBondContact O-N 2.9Å
337P98Very high97Very high114 Ų11473.1 Ų73.174%0.7440%0.396SS*.  trans-51142.8173.8-27.936.4000112.6
338E98.5Very high97.2Very high144 Ų14471.3 Ų71.367%0.67339%0.386SS*.  trans-63.3134.9-178.6-167.8171.3-164.200111.5L334 T336L334-E338 HydrophobicContact CD1-CB 3.57Å; L334-E338 HydrophobicContact CD1-CG 4.03Å; T336-E338 PolarHBondContact O-N 2.9Å
339I98.7Very high97.5Very high22 Ų2268.7 Ų68.711%0.11336%0.359CS..  trans-93.8115.1170.9-60.8157.6000107.6A58 T61 L62 V317 N318A58-I339 HydrophobicContact CB-CB 4.41Å; A58-I339 HydrophobicContact CB-CG2 4.16Å; A58-I339 WeakPolarHBondContact O-CG2 3.1Å; T61-I339 HydrophobicContact CG2-CG2 4.08Å; L62-I339 HydrophobicContact CB-CD1 4.24Å; L62-I339 HydrophobicContact CB-CG2 4.2Å; L62-I339 HydrophobicContact CD1-CD1 4.43Å; L62-I339 HydrophobicContact CD2-CD1 4.05Å; L62-I339 HydrophobicContact CG-CD1 4.48Å; V317-I339 HydrophobicContact CG1-CD1 4.42Å; N318-I339 PolarHBondContact ND2-O 3.25Å; N318-I339 WeakPolarHBondContact OD1-CB 3.31Å; N318-I339 PolarHBondContact OD1-N 2.66Å
340A98.6Very high97.8Very high68 Ų6863.6 Ų63.656%0.56234%0.341SS*.PPolyproline II helixtrans-61.4140.5177.500000111.7T61T61-A340 WeakPolarHBondContact CB-O 3.34Å; T61-A340 VanDerWaalsContact CG2-O 3.32Å; T61-A340 WeakPolarHBondContact CG2-O 3.06Å; T61-A340 PolarHBondContact OG1-O 2.63Å
341E98.7Very high98.1Very high49 Ų4964.8 Ų64.823%0.22935%0.347CS..PPolyproline II helixtrans-76.6132178.7-67-172.3120.200112.4R48 A57 Q343 I346R48-E341 VanDerWaalsContact CD-OE1 3.31Å; R48-E341 WeakPolarHBondContact CD-OE1 3.29Å; R48-E341 IonicContact CZ-OE1 2.68Å; R48-E341 IonicContact CZ-OE2 3.87Å; R48-E341 IonicContact NE-OE1 3.17Å; R48-E341 IonicContact NH1-OE1 3.2Å; R48-E341 PolarHBondContact NH1-OE1 2.82Å; R48-E341 IonicContact NH1-OE2 3.12Å; R48-E341 PolarHBondContact NH1-OE2 3.45Å; R48-E341 IonicContact NH2-OE2 2.7Å; A57-E341 HydrophobicContact CB-CB 3.93Å; A57-E341 HydrophobicContact CB-CG 4.19Å; E341-Q343 PolarHBondContact O-N 3.19Å; E341-Q343 PolarHBondContact O-NE2 3.21Å; E341-I346 HydrophobicContact CB-CD1 4.39Å; E341-I346 HydrophobicContact CB-CG1 4.23Å
342N98.8Very high98.2Very high31 Ų3161.3 Ų61.317%0.16633%0.33CS..PPolyproline II helixtrans-67.8116.1175.6-175.8-82.7000111.3A57 K60 T61 Q344 M345 I346A57-N342 VanDerWaalsContact O-CB 3.32Å; A57-N342 WeakPolarHBondContact O-CB 3.45Å; A57-N342 PolarHBondContact O-N 2.93Å; K60-N342 HydrophobicContact CB-CB 4.02Å; K60-N342 HydrophobicContact CD-CB 4.04Å; K60-N342 HydrophobicContact CG-CB 3.98Å; T61-N342 PolarHBondContact OG1-N 2.85Å; N342-Q344 VanDerWaalsContact C-N 3.31Å; N342-Q344 PolarHBondContact O-N 3.08Å; N342-Q344 VanDerWaalsContact OD1-CB 3.31Å; N342-Q344 WeakPolarHBondContact OD1-CB 3.43Å; N342-Q344 PolarHBondContact OD1-N 2.94Å; N342-Q344 VanDerWaalsContact OD1-N 3.12Å; N342-M345 HydrophobicContact CB-CB 4.07Å; N342-M345 WeakPolarHBondContact O-CB 3.38Å; N342-M345 PolarHBondContact O-N 3.14Å; N342-M345 VanDerWaalsContact O-N 3.13Å; N342-M345 PolarHBondContact OD1-N 3.32Å; N342-I346 PolarHBondContact O-N 3.04Å
343Q98.7Very high98.2Very high127 Ų12757.2 Ų57.259%0.59332%0.315SS*.Hα-helixtrans-67.3-27.7-174.8-61.6-55.8-59.300114.1E341 S347E341-Q343 PolarHBondContact O-N 3.19Å; E341-Q343 PolarHBondContact O-NE2 3.21Å; Q343-S347 WeakPolarHBondContact O-CB 3.46Å; Q343-S347 PolarHBondContact O-N 3.5Å; Q343-S347 PolarHBondContact O-OG 3.19Å
344Q98.7Very high98.1Very high121 Ų12160.3 Ų60.357%0.56533%0.33SS*.Hα-helixtrans-68.2-41.1174.1-173.5-172.816.900110.5L106 N342 S347 L348L106-Q344 HydrophobicContact CD2-CG 4.03Å; N342-Q344 VanDerWaalsContact C-N 3.31Å; N342-Q344 PolarHBondContact O-N 3.08Å; N342-Q344 VanDerWaalsContact OD1-CB 3.31Å; N342-Q344 WeakPolarHBondContact OD1-CB 3.43Å; N342-Q344 PolarHBondContact OD1-N 2.94Å; N342-Q344 VanDerWaalsContact OD1-N 3.12Å; Q344-S347 PolarHBondContact O-N 3.32Å; Q344-L348 WeakPolarHBondContact O-CB 3.44Å; Q344-L348 PolarHBondContact O-N 3.1Å
345M98.8Very high97.8Very high0 Ų063 Ų630%034%0.34CS..Hα-helixtrans-64.3-45.5173.7-173.367.674.600111.7L56 A57 K60 G103 L106 V107 N342 S347 L348 L349L56-M345 HydrophobicContact CB-CE 4.12Å; L56-M345 HydrophobicContact CB-CG 4.23Å; L56-M345 HydrophobicContact CB-SD 4.13Å; A57-M345 HydrophobicContact CB-CB 4.06Å; A57-M345 HydrophobicContact CB-CG 3.95Å; K60-M345 HydrophobicContact CB-CE 3.97Å; K60-M345 HydrophobicContact CD-CB 4.36Å; K60-M345 HydrophobicContact CD-CE 3.77Å; K60-M345 HydrophobicContact CG-CE 4.46Å; G103-M345 WeakPolarHBondContact O-CE 3.32Å; L106-M345 HydrophobicContact CB-CE 3.8Å; L106-M345 HydrophobicContact CB-SD 4.41Å; L106-M345 HydrophobicContact CD2-CB 4.33Å; L106-M345 HydrophobicContact CD2-CE 3.96Å; L106-M345 HydrophobicContact CD2-SD 4.01Å; L106-M345 HydrophobicContact CG-CE 3.97Å; V107-M345 HydrophobicContact CG2-CE 3.69Å; N342-M345 HydrophobicContact CB-CB 4.07Å; N342-M345 WeakPolarHBondContact O-CB 3.38Å; N342-M345 PolarHBondContact O-N 3.14Å; N342-M345 VanDerWaalsContact O-N 3.13Å; N342-M345 PolarHBondContact OD1-N 3.32Å; M345-S347 VanDerWaalsContact C-N 3.28Å; M345-S347 PolarHBondContact O-N 3.06Å; M345-L348 WeakPolarHBondContact O-CB 3.42Å; M345-L348 PolarHBondContact O-N 3.12Å; M345-L348 VanDerWaalsContact O-N 3.13Å; M345-L348 HydrophobicContact SD-CD2 4.25Å; M345-L349 HydrophobicContact CG-CD1 3.61Å; M345-L349 HydrophobicContact CG-CG 4.21Å; M345-L349 WeakPolarHBondContact O-CG 3.33Å; M345-L349 PolarHBondContact O-N 2.88Å; M345-L349 HydrophobicContact SD-CD1 3.53Å; M345-L349 VanDerWaalsContact SD-CD1 3.53Å; M345-L349 HydrophobicContact SD-CG 3.89Å
346I98.7Very high97.4Very high24 Ų2459.1 Ų59.112%0.12333%0.325CS..Hα-helixtrans-56.1-46.4175.2-67.5-62.9000110.5W47 A57 E341 N342 L348 L349 S350W47-I346 HydrophobicContact CH2-CD1 3.84Å; W47-I346 HydrophobicContact CH2-CG2 4.18Å; W47-I346 HydrophobicContact CZ2-CD1 4.34Å; W47-I346 HydrophobicContact CZ3-CD1 4.11Å; A57-I346 HydrophobicContact CB-CD1 3.52Å; A57-I346 HydrophobicContact CB-CG1 3.85Å; E341-I346 HydrophobicContact CB-CD1 4.39Å; E341-I346 HydrophobicContact CB-CG1 4.23Å; N342-I346 PolarHBondContact O-N 3.04Å; I346-L348 VanDerWaalsContact C-N 3.32Å; I346-L348 PolarHBondContact O-N 2.94Å; I346-L349 PolarHBondContact O-N 3.15Å; I346-S350 VanDerWaalsContact O-CB 3.28Å; I346-S350 WeakPolarHBondContact O-CB 3.31Å; I346-S350 PolarHBondContact O-N 3.22Å; I346-S350 PolarHBondContact O-OG 3.02Å
347S98.7Very high96.9Very high85 Ų8561 Ų6159%0.59433%0.33SS*.Hα-helixtrans-62.2-38.2178.1-59.30000112.8Q343 Q344 M345 P351Q343-S347 WeakPolarHBondContact O-CB 3.46Å; Q343-S347 PolarHBondContact O-N 3.5Å; Q343-S347 PolarHBondContact O-OG 3.19Å; Q344-S347 PolarHBondContact O-N 3.32Å; M345-S347 VanDerWaalsContact C-N 3.28Å; M345-S347 PolarHBondContact O-N 3.06Å; S347-P351 WeakPolarHBondContact O-CD 3.39Å
348L98.7Very high96.2Very high58 Ų5859.9 Ų59.930%0.30433%0.331SS..Hα-helixtrans-66.9-44.4177.2175.164.8000112.2R102 L106 Q344 M345 I346 F352R102-L348 HydrophobicContact CB-CD2 4.45Å; L106-L348 HydrophobicContact CB-CD2 4.21Å; L106-L348 HydrophobicContact CD2-CD2 3.82Å; Q344-L348 WeakPolarHBondContact O-CB 3.44Å; Q344-L348 PolarHBondContact O-N 3.1Å; M345-L348 WeakPolarHBondContact O-CB 3.42Å; M345-L348 PolarHBondContact O-N 3.12Å; M345-L348 VanDerWaalsContact O-N 3.13Å; M345-L348 HydrophobicContact SD-CD2 4.25Å; I346-L348 VanDerWaalsContact C-N 3.32Å; I346-L348 PolarHBondContact O-N 2.94Å; L348-F352 WeakPolarHBondContact O-CD2 3.17Å
349L98.6Very high95.2Very high0 Ų058.1 Ų58.10%032%0.323CS..Hα-helixtrans-91.1-22-169.6-62.6178.1000113.5F46 W47 L56 P99 M345 I346 F352 Q353F46-L349 HydrophobicContact CB-CD1 4.25Å; F46-L349 HydrophobicContact CD2-CB 4.1Å; F46-L349 HydrophobicContact CD2-CD1 4.02Å; F46-L349 HydrophobicContact CD2-CD2 4.16Å; F46-L349 HydrophobicContact CD2-CG 4.32Å; F46-L349 HydrophobicContact CE2-CB 4.41Å; W47-L349 HydrophobicContact CE3-CB 3.84Å; W47-L349 HydrophobicContact CZ3-CB 3.71Å; L56-L349 HydrophobicContact CB-CD1 4.06Å; L56-L349 HydrophobicContact CD1-CD1 4.37Å; P99-L349 HydrophobicContact CB-CD2 3.9Å; P99-L349 VanDerWaalsContact O-CD2 3.25Å; P99-L349 WeakPolarHBondContact O-CD2 3.49Å; M345-L349 HydrophobicContact CG-CD1 3.61Å; M345-L349 HydrophobicContact CG-CG 4.21Å; M345-L349 WeakPolarHBondContact O-CG 3.33Å; M345-L349 PolarHBondContact O-N 2.88Å; M345-L349 HydrophobicContact SD-CD1 3.53Å; M345-L349 VanDerWaalsContact SD-CD1 3.53Å; M345-L349 HydrophobicContact SD-CG 3.89Å; I346-L349 PolarHBondContact O-N 3.15Å; L349-F352 WeakPolarHBondContact O-CB 3.48Å; L349-F352 PolarHBondContact O-N 3.38Å; L349-F352 VanDerWaalsContact O-N 3.11Å; L349-Q353 PolarHBondContact O-N 2.91Å
350S98.4Very high94.6Very high32 Ų3257.1 Ų57.122%0.22432%0.317CS..Hα-helixtrans-55.2-42.7-179-65.60000114.1W47 I346 F352 Q353 N354W47-S350 WeakPolarHBondContact CH2-OG 3.3Å; I346-S350 VanDerWaalsContact O-CB 3.28Å; I346-S350 WeakPolarHBondContact O-CB 3.31Å; I346-S350 PolarHBondContact O-N 3.22Å; I346-S350 PolarHBondContact O-OG 3.02Å; S350-F352 VanDerWaalsContact C-N 3.33Å; S350-F352 PolarHBondContact O-N 3.12Å; S350-Q353 PolarHBondContact O-N 2.93Å; S350-N354 WeakPolarHBondContact O-CB 3.16Å; S350-N354 PolarHBondContact O-N 3.06Å; S350-N354 PolarHBondContact O-ND2 3.46Å
351P98.2Very high93.7Very high81 Ų8160 Ų6053%0.52632%0.32SS..Hα-helixtrans-60.4-40.6176.6-24.835.7000113.1S347 K355S347-P351 WeakPolarHBondContact O-CD 3.39Å; P351-K355 WeakPolarHBondContact O-CB 3.36Å; P351-K355 PolarHBondContact O-N 3.4Å
352F97.5Very high93.1Very high31 Ų3161.7 Ų61.714%0.13633%0.333CS..Hα-helixtrans-66.8-45.9177.1-63.7-82.1000111.1Q95 E98 P99 L348 L349 S350 N354 K355 G356Q95-F352 PolarHBondContact NE2-O 3Å; E98-F352 HydrophobicContact CB-CE1 4.26Å; E98-F352 HydrophobicContact CG-CE1 3.84Å; E98-F352 HydrophobicContact CG-CZ 4.12Å; P99-F352 HydrophobicContact CB-CB 3.72Å; P99-F352 HydrophobicContact CB-CD1 4.15Å; P99-F352 HydrophobicContact CB-CD2 4.08Å; P99-F352 HydrophobicContact CB-CG 3.74Å; P99-F352 HydrophobicContact CG-CB 4.05Å; P99-F352 HydrophobicContact CG-CD1 4.28Å; P99-F352 HydrophobicContact CG-CG 4.23Å; L348-F352 WeakPolarHBondContact O-CD2 3.17Å; L349-F352 WeakPolarHBondContact O-CB 3.48Å; L349-F352 PolarHBondContact O-N 3.38Å; L349-F352 VanDerWaalsContact O-N 3.11Å; S350-F352 VanDerWaalsContact C-N 3.33Å; S350-F352 PolarHBondContact O-N 3.12Å; F352-N354 VanDerWaalsContact C-N 3.33Å; F352-N354 PolarHBondContact O-N 3.08Å; F352-K355 PolarHBondContact O-N 2.8Å; F352-G356 PolarHBondContact O-N 3.07Å
353Q95.4Very high92.9Very high8 Ų865.4 Ų65.44%0.03735%0.348CS..Hα-helixtrans-58.7-44.4176.9-177.258.342.900111.9F46 W47 E91 L349 S350 G356 K357F46-Q353 HydrophobicContact CE2-CB 4.18Å; W47-Q353 VanDerWaalsContact CB-OE1 3.31Å; W47-Q353 HydrophobicContact CD2-CB 4.17Å; W47-Q353 HydrophobicContact CD2-CG 3.9Å; W47-Q353 HydrophobicContact CE3-CB 4.12Å; W47-Q353 HydrophobicContact CE3-CG 4.37Å; W47-Q353 HydrophobicContact CG-CG 4.09Å; W47-Q353 HydrophobicContact CZ2-CG 4.43Å; W47-Q353 HydrophobicContact CZ3-CB 4.38Å; E91-Q353 PolarHBondContact OE1-NE2 2.86Å; L349-Q353 PolarHBondContact O-N 2.91Å; S350-Q353 PolarHBondContact O-N 2.93Å; Q353-G356 PolarHBondContact O-N 2.8Å; Q353-K357 HydrophobicContact CG-CD 4.4Å; Q353-K357 VanDerWaalsContact NE2-CE 3.26Å; Q353-K357 WeakPolarHBondContact O-CG 2.94Å; Q353-K357 PolarHBondContact O-N 3.39Å
354N95Very high92.8Very high101 Ų10160 Ų6054%0.5432%0.322SS..Hα-helixtrans-69.1-39.6-178.8-70.8-19.7000112.1S350 F352 G356 K357 A358S350-N354 WeakPolarHBondContact O-CB 3.16Å; S350-N354 PolarHBondContact O-N 3.06Å; S350-N354 PolarHBondContact O-ND2 3.46Å; F352-N354 VanDerWaalsContact C-N 3.33Å; F352-N354 PolarHBondContact O-N 3.08Å; N354-G356 VanDerWaalsContact C-N 3.34Å; N354-K357 PolarHBondContact O-N 3.06Å; N354-A358 PolarHBondContact O-N 3.32Å; N354-A358 VanDerWaalsContact O-N 3.15Å
355K92.2Very high92.7Very high110 Ų11054.4 Ų54.448%0.47830%0.297SS..Hα-helixtrans-61-43.8175.4177.4173.3157.7-146.60111.4Q95 P351 F352Q95-K355 VanDerWaalsContact OE1-CD 3.3Å; P351-K355 WeakPolarHBondContact O-CB 3.36Å; P351-K355 PolarHBondContact O-N 3.4Å; F352-K355 PolarHBondContact O-N 2.8Å
356G88.2Confident92.7Very high1 Ų158.4 Ų58.41%0.0132%0.316CS..Hα-helixtrans-64.3-51.1175.800000112.5F352 Q353 N354 A358 Q359 L360F352-G356 PolarHBondContact O-N 3.07Å; Q353-G356 PolarHBondContact O-N 2.8Å; N354-G356 VanDerWaalsContact C-N 3.34Å; G356-A358 VanDerWaalsContact C-N 3.32Å; G356-A358 PolarHBondContact O-N 3.44Å; G356-Q359 PolarHBondContact O-N 3.04Å; G356-L360 WeakPolarHBondContact O-CD1 3.45Å; G356-L360 WeakPolarHBondContact O-CG 3.36Å; G356-L360 PolarHBondContact O-N 3.34Å
357K87.6Confident92.7Very high73 Ų7357.3 Ų57.332%0.31731%0.311SS..Hα-helixtrans-53.7-44.6179.9-79.9-176.5169.7-160.10114.1Q353 N354 Q359 L360 E361Q353-K357 HydrophobicContact CG-CD 4.4Å; Q353-K357 VanDerWaalsContact NE2-CE 3.26Å; Q353-K357 WeakPolarHBondContact O-CG 2.94Å; Q353-K357 PolarHBondContact O-N 3.39Å; N354-K357 PolarHBondContact O-N 3.06Å; K357-Q359 PolarHBondContact O-N 3.15Å; K357-L360 PolarHBondContact O-N 3.23Å; K357-E361 IonicContact NZ-OE1 2.77Å; K357-E361 PolarHBondContact O-N 2.99Å
358A83.8Confident92.6Very high92 Ų9258 Ų5876%0.7631%0.308SS*.Hα-helixtrans-58.7-20.7-178.500000113.6N354 G356N354-A358 PolarHBondContact O-N 3.32Å; N354-A358 VanDerWaalsContact O-N 3.15Å; G356-A358 VanDerWaalsContact C-N 3.32Å; G356-A358 PolarHBondContact O-N 3.44Å
359Q77.6Confident92.6Very high106 Ų10655.8 Ų55.850%0.49530%0.299SS..Hα-helixtrans-97-15.9179.7-60.8-178.3-3.700113.3G356 K357G356-Q359 PolarHBondContact O-N 3.04Å; K357-Q359 PolarHBondContact O-N 3.15Å
360L85.4Confident92.5Very high1 Ų159.5 Ų59.51%0.00531%0.313CS..Hα-helixtrans-117.1-26.7-160-67.9173.8000115P90 E91 L94 G356 K357 V362 Y420 K421 L424P90-L360 HydrophobicContact CB-CD1 3.67Å; P90-L360 HydrophobicContact CB-CD2 3.98Å; P90-L360 HydrophobicContact CB-CG 4.5Å; E91-L360 HydrophobicContact CG-CD1 3.79Å; L94-L360 HydrophobicContact CD1-CD1 4.1Å; L94-L360 HydrophobicContact CD1-CD2 3.85Å; L94-L360 HydrophobicContact CD1-CG 4.01Å; G356-L360 WeakPolarHBondContact O-CD1 3.45Å; G356-L360 WeakPolarHBondContact O-CG 3.36Å; G356-L360 PolarHBondContact O-N 3.34Å; K357-L360 PolarHBondContact O-N 3.23Å; L360-V362 PolarHBondContact O-N 3.37Å; L360-Y420 HydrophobicContact CD2-CD1 4.38Å; L360-K421 HydrophobicContact CB-CB 4.04Å; L360-K421 HydrophobicContact CB-CG 4.4Å; L360-K421 HydrophobicContact CD1-CG 4.46Å; L360-K421 PolarHBondContact O-N 2.8Å; L360-L424 HydrophobicContact CD2-CD1 3.32Å
361E80.2Confident92.6Very high130 Ų13058 Ų5861%0.60730%0.302SS*.  trans-79.848.1-174.9-66.5-176.2173.200113K357K357-E361 IonicContact NZ-OE1 2.77Å; K357-E361 PolarHBondContact O-N 2.99Å
362V86.7Confident92.6Very high83 Ų8356.1 Ų56.150%0.50329%0.287SS..  trans-102.1119.8174.9-178.20000109.2L360 I364 S419 Y420L360-V362 PolarHBondContact O-N 3.37Å; V362-I364 HydrophobicContact CG1-CG2 4.35Å; V362-I364 PolarHBondContact O-N 3.23Å; V362-S419 CarbonylContact O-C 3.59Å; V362-S419 WeakPolarHBondContact O-CA 3.42Å; V362-Y420 PolarHBondContact O-N 2.57Å
363K94.5Very high92.6Very high110 Ų11054.7 Ų54.748%0.47828%0.28SS..EExtended strand (participates in β ladder)trans-66.3127.3168.8-178176.1178.9167.30109.4G365 E366 D417K363-G365 VanDerWaalsContact CE-O 3.29Å; K363-G365 WeakPolarHBondContact CE-O 3.47Å; K363-E366 IonicContact NZ-OE2 3.4Å; K363-D417 HydrophobicContact CD-CB 4.32Å; K363-D417 WeakPolarHBondContact CD-OD2 3.41Å; K363-D417 VanDerWaalsContact CE-CG 3.49Å; K363-D417 VanDerWaalsContact CE-OD1 3.28Å; K363-D417 WeakPolarHBondContact CE-OD1 3.48Å; K363-D417 IonicContact NZ-OD1 2.75Å; K363-D417 PolarHBondContact NZ-OD1 2.89Å; K363-D417 IonicContact NZ-OD2 3.19Å; K363-D417 PolarHBondContact NZ-OD2 3.35Å
364I95.3Very high92.6Very high12 Ų1256.7 Ų56.76%0.06229%0.291CS..EExtended strand (participates in β ladder)trans-117.6-13.4-179.663.5161.9000113V362 I418 V423 K527 I530 Q531V362-I364 HydrophobicContact CG1-CG2 4.35Å; V362-I364 PolarHBondContact O-N 3.23Å; I364-I418 HydrophobicContact CD1-CG2 4.14Å; I364-I418 HydrophobicContact CG1-CB 4.35Å; I364-I418 HydrophobicContact CG1-CG2 4Å; I364-I418 WeakPolarHBondContact CG1-O 3.35Å; I364-I418 PolarHBondContact N-O 2.84Å; I364-V423 HydrophobicContact CD1-CG2 3.48Å; I364-V423 VanDerWaalsContact CD1-CG2 3.48Å; I364-K527 HydrophobicContact CD1-CB 4.14Å; I364-K527 HydrophobicContact CD1-CG 3.97Å; I364-K527 HydrophobicContact CG2-CG 4.15Å; I364-I530 HydrophobicContact CD1-CB 4.3Å; I364-I530 HydrophobicContact CD1-CD1 4.17Å; I364-I530 HydrophobicContact CD1-CG2 4.13Å; I364-I530 HydrophobicContact CG1-CG2 4.22Å; I364-Q531 HydrophobicContact CB-CG 3.99Å; I364-Q531 WeakPolarHBondContact O-CA 3.3Å; I364-Q531 WeakPolarHBondContact O-CG 3.42Å
365G97.7Very high92.6Very high4 Ų454.9 Ų54.94%0.04128%0.277CS..EExtended strand (participates in β ladder)trans178.2-164178.500000112.2K363 I418 S534K363-G365 VanDerWaalsContact CE-O 3.29Å; K363-G365 WeakPolarHBondContact CE-O 3.47Å; G365-I418 PolarHBondContact N-O 3.15Å; G365-I418 PolarHBondContact O-N 3.32Å; G365-S534 VanDerWaalsContact CA-OG 3.29Å; G365-S534 WeakPolarHBondContact CA-OG 3.31Å
366E98.3Very high92.6Very high84 Ų8453.7 Ų53.739%0.39328%0.276SS..EExtended strand (participates in β ladder)trans-147.8148.6179.4-171.5177.7135.800109.4K363 G416 S534 P535 L536K363-E366 IonicContact NZ-OE2 3.4Å; E366-G416 CarbonylContact C-O 3.59Å; E366-G416 VanDerWaalsContact CA-O 3.27Å; E366-G416 WeakPolarHBondContact CA-O 3.47Å; E366-G416 WeakPolarHBondContact CG-O 3.36Å; E366-S534 PolarHBondContact N-OG 3.01Å; E366-S534 VanDerWaalsContact N-OG 3.11Å; E366-P535 HydrophobicContact CB-CB 4.42Å; E366-P535 CarbonylContact O-C 3.54Å; E366-P535 WeakPolarHBondContact O-CA 3.37Å; E366-L536 PolarHBondContact O-N 2.89Å
367T98.4Very high93Very high2 Ų257.4 Ų57.41%0.01229%0.292CS..EExtended strand (participates in β ladder)trans-128.3140.9173.1175.10000111.2G369 L371 I413 E414 G416 I418 V538T367-G369 VanDerWaalsContact C-N 3.27Å; T367-G369 WeakPolarHBondContact CG2-O 3.48Å; T367-G369 PolarHBondContact O-N 3.28Å; T367-G369 PolarHBondContact OG1-N 2.81Å; T367-G369 PolarHBondContact OG1-O 3.45Å; T367-L371 HydrophobicContact CG2-CD1 4.37Å; T367-I413 HydrophobicContact CG2-CG2 4.22Å; T367-E414 WeakPolarHBondContact CG2-O 3.49Å; T367-G416 PolarHBondContact N-O 2.84Å; T367-G416 PolarHBondContact O-N 2.87Å; T367-I418 HydrophobicContact CG2-CD1 3.85Å; T367-I418 HydrophobicContact CG2-CG1 3.96Å; T367-V538 VanDerWaalsContact OG1-CG1 3.3Å; T367-V538 WeakPolarHBondContact OG1-CG1 3.41Å
368N97.9Very high93.5Very high99 Ų9954 Ų5453%0.52928%0.277SS..SBendtrans-79.1-5179.270.7-10.6000114.3L536 D537 V538N368-L536 PolarHBondContact N-O 3.45Å; N368-L536 VanDerWaalsContact N-O 3.07Å; N368-L536 PolarHBondContact OD1-O 3.11Å; N368-D537 PolarHBondContact ND2-OD1 2.94Å; N368-D537 WeakPolarHBondContact OD1-CA 3.2Å; N368-V538 PolarHBondContact OD1-N 2.93Å
369G97.6Very high94Very high12 Ų1251.4 Ų51.412%0.12425%0.247CC..SBendtrans-158.5175.2-17700000113T367 V538T367-G369 VanDerWaalsContact C-N 3.27Å; T367-G369 WeakPolarHBondContact CG2-O 3.48Å; T367-G369 PolarHBondContact O-N 3.28Å; T367-G369 PolarHBondContact OG1-N 2.81Å; T367-G369 PolarHBondContact OG1-O 3.45Å; G369-V538 VanDerWaalsContact C-CG1 3.49Å; G369-V538 WeakPolarHBondContact O-CG1 3.41Å
370R97.8Very high94.9Very high78 Ų7850.2 Ų50.229%0.29424%0.241SC..  trans-69.9128.5176.9-177.8-174.5-17778.1-3.5110.5E372 D374 N384 S412 I413 E414R370-E372 IonicContact NE-OE1 3.47Å; R370-E372 IonicContact NE-OE2 3.18Å; R370-E372 PolarHBondContact NE-OE2 3.45Å; R370-E372 IonicContact NH2-OE1 2.66Å; R370-D374 IonicContact CZ-OD2 3.48Å; R370-D374 IonicContact NH2-OD1 3.36Å; R370-D374 PolarHBondContact NH2-OD1 2.86Å; R370-D374 IonicContact NH2-OD2 2.98Å; R370-D374 PolarHBondContact NH2-OD2 3.5Å; R370-N384 PolarHBondContact O-ND2 2.87Å; R370-S412 VanDerWaalsContact NH2-CB 3.35Å; R370-S412 PolarHBondContact NH2-OG 3.33Å; R370-S412 VanDerWaalsContact NH2-OG 3.15Å; R370-I413 WeakPolarHBondContact CA-O 3.25Å; R370-E414 IonicContact CZ-OE1 3.94Å; R370-E414 IonicContact NH1-OE1 2.63Å; R370-E414 PolarHBondContact NH1-OE1 2.88Å; R370-E414 IonicContact NH1-OE2 3.86Å; R370-E414 PolarHBondContact NH1-OE2 2.89Å
371L98.5Very high95.4Very high0 Ų053.5 Ų53.50%026%0.261CS..BIsolated β-bridgetrans-94.5111.1165-64.8160.2000107.9T367 G373 N384 M385 L388 S412 I413 L536 V538T367-L371 HydrophobicContact CG2-CD1 4.37Å; L371-G373 PolarHBondContact O-N 3.25Å; L371-N384 WeakPolarHBondContact CA-OD1 3.38Å; L371-M385 HydrophobicContact CB-CB 4.39Å; L371-M385 HydrophobicContact CB-CE 3.35Å; L371-M385 HydrophobicContact CB-SD 4.11Å; L371-M385 HydrophobicContact CD1-CE 4.32Å; L371-M385 HydrophobicContact CG-CE 4.45Å; L371-L388 HydrophobicContact CD1-CD2 3.52Å; L371-L388 HydrophobicContact CD2-CD2 3.98Å; L371-L388 HydrophobicContact CG-CD2 4.35Å; L371-S412 WeakPolarHBondContact O-CA 3.48Å; L371-S412 WeakPolarHBondContact O-CB 3.46Å; L371-I413 HydrophobicContact CB-CB 4.24Å; L371-I413 HydrophobicContact CD1-CB 4.18Å; L371-I413 HydrophobicContact CD1-CG2 4.48Å; L371-I413 PolarHBondContact N-O 3.22Å; L371-I413 PolarHBondContact O-N 3.02Å; L371-L536 HydrophobicContact CD1-CD1 4.14Å; L371-V538 HydrophobicContact CD2-CG1 3.97Å; L371-V538 HydrophobicContact CG-CG1 4.18Å
372E98.2Very high96.2Very high42 Ų4248.3 Ų48.320%0.19624%0.237CC..  trans-81.6103.9-170.1-175.557.5-89.700111.7R370 D374 K377 T383 N384 M385 S412R370-E372 IonicContact NE-OE1 3.47Å; R370-E372 IonicContact NE-OE2 3.18Å; R370-E372 PolarHBondContact NE-OE2 3.45Å; R370-E372 IonicContact NH2-OE1 2.66Å; E372-D374 WeakPolarHBondContact OE1-CB 3.4Å; E372-D374 PolarHBondContact OE1-N 3.29Å; E372-K377 HydrophobicContact CG-CB 3.86Å; E372-K377 HydrophobicContact CG-CG 3.74Å; E372-T383 HydrophobicContact CG-CG2 4.31Å; E372-T383 WeakPolarHBondContact O-CB 3.43Å; E372-T383 PolarHBondContact O-OG1 2.7Å; E372-N384 PolarHBondContact N-OD1 2.74Å; E372-M385 WeakPolarHBondContact O-CB 3.31Å; E372-S412 PolarHBondContact OE1-OG 2.9Å; E372-S412 VanDerWaalsContact OE1-OG 3.14Å
373G98Very high96.8Very high0 Ų044.7 Ų44.70%021%0.214CC..  trans-118.610.6176.500000113.5L371 D411 S412L371-G373 PolarHBondContact O-N 3.25Å; G373-D411 WeakPolarHBondContact CA-O 3.38Å; G373-S412 PolarHBondContact N-OG 2.99Å
374D96.5Very high96.9Very high51 Ų5139.8 Ų39.827%0.27319%0.193SC..  trans-64.2141.2-178.8-64.7-11.8000111.4R370 E372 D376 K377 V378 S412R370-D374 IonicContact CZ-OD2 3.48Å; R370-D374 IonicContact NH2-OD1 3.36Å; R370-D374 PolarHBondContact NH2-OD1 2.86Å; R370-D374 IonicContact NH2-OD2 2.98Å; R370-D374 PolarHBondContact NH2-OD2 3.5Å; E372-D374 WeakPolarHBondContact OE1-CB 3.4Å; E372-D374 PolarHBondContact OE1-N 3.29Å; D374-D376 VanDerWaalsContact C-N 3.28Å; D374-D376 WeakPolarHBondContact CB-OD1 3.46Å; D374-D376 PolarHBondContact O-N 3.37Å; D374-K377 HydrophobicContact CB-CG 4.43Å; D374-K377 WeakPolarHBondContact O-CA 3.39Å; D374-K377 WeakPolarHBondContact O-CB 3.33Å; D374-K377 PolarHBondContact O-N 3.08Å; D374-V378 WeakPolarHBondContact O-CG2 3.36Å; D374-V378 PolarHBondContact O-N 3.41Å; D374-S412 PolarHBondContact N-OG 3.1Å; D374-S412 WeakPolarHBondContact OD1-CB 3.43Å; D374-S412 PolarHBondContact OD1-OG 3.46Å
375R93.7Very high97.1Very high62 Ų6239.2 Ų39.223%0.23419%0.191CC..Hα-helixtrans-53.5-42.2-175.8-178.2-173-55.6-140.3-4.8113.2Q254 E290 K377 R379Q254-R375 VanDerWaalsContact CB-NH1 3.29Å; Q254-R375 VanDerWaalsContact CD-CZ 3.4Å; Q254-R375 VanDerWaalsContact NE2-NH1 3.13Å; E290-R375 IonicContact OE2-CZ 3.69Å; E290-R375 IonicContact OE2-NH2 3.58Å; R375-K377 PolarHBondContact O-N 3.02Å; R375-R379 HydrophobicContact CG-CG 4.47Å; R375-R379 WeakPolarHBondContact O-CB 3.31Å; R375-R379 WeakPolarHBondContact O-CG 3.29Å; R375-R379 PolarHBondContact O-N 3.39Å
376D92.7Very high97.1Very high85 Ų8539 Ų3946%0.45519%0.189SC..Hα-helixtrans-71.9-5.4-179.175.8-40.3000112.9D374 F380D374-D376 VanDerWaalsContact C-N 3.28Å; D374-D376 WeakPolarHBondContact CB-OD1 3.46Å; D374-D376 PolarHBondContact O-N 3.37Å; D376-F380 WeakPolarHBondContact O-CD2 3.32Å
377K96.7Very high97.1Very high79 Ų7936.6 Ų36.634%0.34318%0.176SC..Hα-helixtrans-108.1-56172.8-55.1-55.6-178.9-122.40111.8E372 D374 R375 R379 F380 V381 T383E372-K377 HydrophobicContact CG-CB 3.86Å; E372-K377 HydrophobicContact CG-CG 3.74Å; D374-K377 HydrophobicContact CB-CG 4.43Å; D374-K377 WeakPolarHBondContact O-CA 3.39Å; D374-K377 WeakPolarHBondContact O-CB 3.33Å; D374-K377 PolarHBondContact O-N 3.08Å; R375-K377 PolarHBondContact O-N 3.02Å; K377-R379 PolarHBondContact O-N 2.77Å; K377-F380 PolarHBondContact O-N 2.88Å; K377-V381 HydrophobicContact CB-CG2 4.3Å; K377-V381 WeakPolarHBondContact O-CG2 3.39Å; K377-V381 PolarHBondContact O-N 3.11Å; K377-T383 HydrophobicContact CB-CG2 3.93Å
378V97.7Very high97.2Very high1 Ų136.5 Ų36.51%0.00618%0.175CC..Hα-helixtrans-64.3-18.2-171.9-59.70000113.6D374 T383 G406 I409 Y460 Q462D374-V378 WeakPolarHBondContact O-CG2 3.36Å; D374-V378 PolarHBondContact O-N 3.41Å; V378-T383 HydrophobicContact CG1-CG2 3.86Å; V378-G406 WeakPolarHBondContact CG2-O 3.22Å; V378-G406 WeakPolarHBondContact O-CA 3.48Å; V378-I409 HydrophobicContact CB-CB 4.44Å; V378-I409 HydrophobicContact CG1-CB 4.14Å; V378-I409 HydrophobicContact CG1-CD1 4.25Å; V378-I409 HydrophobicContact CG1-CG2 4.03Å; V378-I409 HydrophobicContact CG2-CB 4.48Å; V378-Y460 VanDerWaalsContact O-CD1 3.26Å; V378-Y460 WeakPolarHBondContact O-CD1 3.39Å; V378-Q462 PolarHBondContact O-NE2 2.85Å
379R95.8Very high97.2Very high38 Ų3831.8 Ų31.814%0.14315%0.15CC..THydrogen-bonded Turntrans-952176.3-61.7-173.3178.2-167.10.8114.5R375 K377 P455 D456 S457 Y460R375-R379 HydrophobicContact CG-CG 4.47Å; R375-R379 WeakPolarHBondContact O-CB 3.31Å; R375-R379 WeakPolarHBondContact O-CG 3.29Å; R375-R379 PolarHBondContact O-N 3.39Å; K377-R379 PolarHBondContact O-N 2.77Å; R379-P455 CarbonylContact O-C 3.59Å; R379-P455 WeakPolarHBondContact O-CA 3.49Å; R379-D456 PolarHBondContact O-N 2.77Å; R379-S457 WeakPolarHBondContact CB-O 3.48Å; R379-S457 WeakPolarHBondContact CG-O 3.29Å; R379-Y460 WeakPolarHBondContact O-CB 3.35Å
380F94.6Very high97.3Very high81 Ų8131.2 Ų31.236%0.35514%0.144SC..THydrogen-bonded Turntrans-133.3-35.9-172.9-67.3-93.1000113.4D376 K377 P455 D456 Y460D376-F380 WeakPolarHBondContact O-CD2 3.32Å; K377-F380 PolarHBondContact O-N 2.88Å; F380-P455 HydrophobicContact CD1-CB 3.9Å; F380-P455 HydrophobicContact CE1-CB 4.46Å; F380-D456 HydrophobicContact CE1-CB 3.56Å; F380-D456 HydrophobicContact CE2-CB 4.44Å; F380-D456 HydrophobicContact CZ-CB 3.49Å; F380-D456 VanDerWaalsContact CZ-CB 3.49Å; F380-D456 VanDerWaalsContact CZ-OD1 3.28Å; F380-D456 WeakPolarHBondContact CZ-OD1 3.49Å; F380-Y460 WeakPolarHBondContact O-CE2 3.19Å; F380-Y460 PolarHBondContact O-OH 2.78Å
381V96.1Very high97.3Very high71 Ų7128.4 Ų28.443%0.4314%0.137SC..SBendtrans-137158.7-174.8-63.70000110.4K377 T383 Y460 Q462K377-V381 HydrophobicContact CB-CG2 4.3Å; K377-V381 WeakPolarHBondContact O-CG2 3.39Å; K377-V381 PolarHBondContact O-N 3.11Å; V381-T383 HydrophobicContact CG2-CG2 4.41Å; V381-Y460 WeakPolarHBondContact CA-OH 3.33Å; V381-Y460 WeakPolarHBondContact O-CE1 3.5Å; V381-Q462 PolarHBondContact O-NE2 3.17Å
382Q97.8Very high97.3Very high21 Ų2128.5 Ų28.510%0.09814%0.138CC..  trans-64.2143.5167.4-57.1-57.8-65.600109.3Y460 P461 P543 V547Q382-Y460 PolarHBondContact N-OH 3.04Å; Q382-Y460 PolarHBondContact NE2-OH 3.11Å; Q382-P461 PolarHBondContact NE2-O 3.09Å; Q382-P543 HydrophobicContact CB-CB 3.99Å; Q382-P543 HydrophobicContact CB-CG 3.84Å; Q382-P543 VanDerWaalsContact O-CG 3.31Å; Q382-P543 WeakPolarHBondContact O-CG 3.39Å; Q382-V547 HydrophobicContact CG-CG2 3.4Å
383T98.2Very high97.3Very high6 Ų626.6 Ų26.64%0.03713%0.13CC..  trans-127.8160.9177.874.10000112.5E372 K377 V378 V381 M385 G386 R387 Q462E372-T383 HydrophobicContact CG-CG2 4.31Å; E372-T383 WeakPolarHBondContact O-CB 3.43Å; E372-T383 PolarHBondContact O-OG1 2.7Å; K377-T383 HydrophobicContact CB-CG2 3.93Å; V378-T383 HydrophobicContact CG1-CG2 3.86Å; V381-T383 HydrophobicContact CG2-CG2 4.41Å; T383-M385 VanDerWaalsContact C-N 3.32Å; T383-G386 PolarHBondContact O-N 3.31Å; T383-G386 PolarHBondContact OG1-N 2.84Å; T383-G386 VanDerWaalsContact OG1-N 3.14Å; T383-R387 PolarHBondContact O-N 3.44Å; T383-R387 VanDerWaalsContact O-N 3.14Å; T383-Q462 VanDerWaalsContact N-OE1 3.07Å
384N98.4Very high97.4Very high7 Ų727.6 Ų27.64%0.03714%0.135CC..Hα-helixtrans-68.5-30.8175.864.46000112.4R370 L371 E372 R387 L388 Y541 E542R370-N384 PolarHBondContact O-ND2 2.87Å; L371-N384 WeakPolarHBondContact CA-OD1 3.38Å; E372-N384 PolarHBondContact N-OD1 2.74Å; N384-R387 PolarHBondContact O-N 2.85Å; N384-L388 WeakPolarHBondContact O-CB 3.36Å; N384-L388 PolarHBondContact O-N 3.1Å; N384-Y541 VanDerWaalsContact CA-O 3.25Å; N384-Y541 WeakPolarHBondContact CA-O 3.34Å; N384-Y541 WeakPolarHBondContact CB-O 3.25Å; N384-Y541 WeakPolarHBondContact O-CB 3.34Å; N384-E542 PolarHBondContact ND2-OE1 2.83Å
385M98.7Very high97.5Very high0 Ų029.1 Ų29.10%014%0.142CC..Hα-helixtrans-63.6-46.8171-17660.283.100111.3L371 E372 T383 R387 L388 I389 I409 I413 V426L371-M385 HydrophobicContact CB-CB 4.39Å; L371-M385 HydrophobicContact CB-CE 3.35Å; L371-M385 HydrophobicContact CB-SD 4.11Å; L371-M385 HydrophobicContact CD1-CE 4.32Å; L371-M385 HydrophobicContact CG-CE 4.45Å; E372-M385 WeakPolarHBondContact O-CB 3.31Å; T383-M385 VanDerWaalsContact C-N 3.32Å; M385-R387 VanDerWaalsContact C-N 3.27Å; M385-R387 PolarHBondContact O-N 2.77Å; M385-L388 PolarHBondContact O-N 3.18Å; M385-L388 HydrophobicContact SD-CD2 4.34Å; M385-I389 HydrophobicContact CG-CD1 3.89Å; M385-I389 WeakPolarHBondContact O-CG1 3.31Å; M385-I389 PolarHBondContact O-N 2.82Å; M385-I389 HydrophobicContact SD-CD1 4.23Å; M385-I389 HydrophobicContact SD-CG1 4.36Å; M385-I409 HydrophobicContact CB-CG2 4.39Å; M385-I409 HydrophobicContact CG-CG2 3.6Å; M385-I413 HydrophobicContact CE-CB 3.92Å; M385-I413 HydrophobicContact CE-CD1 3.8Å; M385-I413 HydrophobicContact CE-CG1 3.54Å; M385-V426 HydrophobicContact CE-CG1 4.27Å; M385-V426 HydrophobicContact CE-CG2 3.82Å; M385-V426 HydrophobicContact CG-CG1 4.05Å; M385-V426 HydrophobicContact SD-CG1 3.9Å; M385-V426 HydrophobicContact SD-CG2 4.41Å
386G98.5Very high97.7Very high0 Ų031.3 Ų31.30%015%0.151CC..Hα-helixtrans-57.6-41.9176.500000112T383 L390 I409T383-G386 PolarHBondContact O-N 3.31Å; T383-G386 PolarHBondContact OG1-N 2.84Å; T383-G386 VanDerWaalsContact OG1-N 3.14Å; G386-L390 WeakPolarHBondContact O-CB 3.35Å; G386-L390 WeakPolarHBondContact O-CD1 3.31Å; G386-L390 WeakPolarHBondContact O-CG 3.38Å; G386-L390 PolarHBondContact O-N 2.65Å; G386-I409 VanDerWaalsContact CA-CD1 3.44Å
387R98.4Very high97.9Very high33 Ų3327.8 Ų27.813%0.12513%0.133CC..Hα-helixtrans-67-40.6176-76.2177.6169.5-149.9-4113.8T383 N384 M385 L390 A391 Y541 E542 P543 E546T383-R387 PolarHBondContact O-N 3.44Å; T383-R387 VanDerWaalsContact O-N 3.14Å; N384-R387 PolarHBondContact O-N 2.85Å; M385-R387 VanDerWaalsContact C-N 3.27Å; M385-R387 PolarHBondContact O-N 2.77Å; R387-L390 PolarHBondContact O-N 3.2Å; R387-A391 WeakPolarHBondContact O-CB 3.35Å; R387-A391 PolarHBondContact O-N 3.18Å; R387-Y541 WeakPolarHBondContact CB-O 3.48Å; R387-Y541 WeakPolarHBondContact CD-O 3.36Å; R387-E542 PolarHBondContact NH1-O 3.29Å; R387-P543 VanDerWaalsContact CZ-CA 3.41Å; R387-P543 VanDerWaalsContact NH1-CA 3.32Å; R387-E546 IonicContact CZ-OE1 2.78Å; R387-E546 IonicContact CZ-OE2 3.58Å; R387-E546 IonicContact NH1-OE1 3.43Å; R387-E546 PolarHBondContact NH1-OE1 3.2Å; R387-E546 IonicContact NH1-OE2 3.66Å; R387-E546 PolarHBondContact NH1-OE2 3.04Å; R387-E546 IonicContact NH2-OE1 2.79Å; R387-E546 PolarHBondContact NH2-OE1 2.93Å; R387-E546 VanDerWaalsContact NH2-OE1 3.1Å; R387-E546 IonicContact NH2-OE2 2.68Å; R387-E546 PolarHBondContact NH2-OE2 3.33Å
388L98.7Very high98Very high0 Ų026.7 Ų26.70%014%0.143CC..Hα-helixtrans-59.9-49.1175.5173.464.4000111.1L371 N384 M385 A391 A392 L526 Y529 L536 Y541L371-L388 HydrophobicContact CD1-CD2 3.52Å; L371-L388 HydrophobicContact CD2-CD2 3.98Å; L371-L388 HydrophobicContact CG-CD2 4.35Å; N384-L388 WeakPolarHBondContact O-CB 3.36Å; N384-L388 PolarHBondContact O-N 3.1Å; M385-L388 PolarHBondContact O-N 3.18Å; M385-L388 HydrophobicContact SD-CD2 4.34Å; L388-A391 PolarHBondContact O-N 2.84Å; L388-A392 PolarHBondContact O-N 2.87Å; L388-L526 HydrophobicContact CD2-CD1 4.27Å; L388-L526 HydrophobicContact CG-CD1 3.98Å; L388-Y529 HydrophobicContact CD1-CD1 3.89Å; L388-Y529 HydrophobicContact CD1-CE1 3.69Å; L388-L536 HydrophobicContact CD1-CD1 4.18Å; L388-L536 HydrophobicContact CD1-CD2 4.26Å; L388-L536 HydrophobicContact CD2-CD1 3.89Å; L388-Y541 HydrophobicContact CB-CD1 4.08Å; L388-Y541 HydrophobicContact CB-CE1 4.38Å; L388-Y541 HydrophobicContact CB-CG 4.2Å; L388-Y541 HydrophobicContact CD1-CD1 4.27Å; L388-Y541 HydrophobicContact CD1-CD2 4.44Å; L388-Y541 HydrophobicContact CD1-CE1 3.75Å; L388-Y541 HydrophobicContact CD1-CE2 3.94Å
389I98.8Very high98.1Very high1 Ų127 Ų271%0.00515%0.146CC..Hα-helixtrans-60.3-49.6179.1-66.4164.8000110.4M385 A391 A392 Q393 M404 I409 V426 Q427 L526M385-I389 HydrophobicContact CG-CD1 3.89Å; M385-I389 WeakPolarHBondContact O-CG1 3.31Å; M385-I389 PolarHBondContact O-N 2.82Å; M385-I389 HydrophobicContact SD-CD1 4.23Å; M385-I389 HydrophobicContact SD-CG1 4.36Å; I389-A391 VanDerWaalsContact C-N 3.31Å; I389-A391 PolarHBondContact O-N 3.48Å; I389-A392 WeakPolarHBondContact O-CB 3.47Å; I389-A392 PolarHBondContact O-N 3.15Å; I389-A392 VanDerWaalsContact O-N 3.15Å; I389-Q393 WeakPolarHBondContact O-CG 3.44Å; I389-Q393 PolarHBondContact O-N 2.78Å; I389-M404 HydrophobicContact CB-SD 4.06Å; I389-M404 HydrophobicContact CG2-CE 4.07Å; I389-M404 HydrophobicContact CG2-SD 3.49Å; I389-M404 WeakPolarHBondContact CG2-SD 3.01Å; I389-I409 HydrophobicContact CD1-CB 4.47Å; I389-I409 HydrophobicContact CD1-CD1 4.07Å; I389-I409 HydrophobicContact CD1-CG1 3.78Å; I389-I409 HydrophobicContact CD1-CG2 4.12Å; I389-V426 HydrophobicContact CD1-CG1 3.8Å; I389-Q427 HydrophobicContact CD1-CG 4.38Å; I389-L526 HydrophobicContact CG1-CD1 4.43Å; I389-L526 HydrophobicContact CG1-CD2 4.06Å
390L98.8Very high98.2Very high0 Ų027 Ų270%015%0.148CC..Hα-helixtrans-66.3-34-179-69.6174.1000112.1G386 R387 Q393 M394 A402 M404 Q462 F463 A464G386-L390 WeakPolarHBondContact O-CB 3.35Å; G386-L390 WeakPolarHBondContact O-CD1 3.31Å; G386-L390 WeakPolarHBondContact O-CG 3.38Å; G386-L390 PolarHBondContact O-N 2.65Å; R387-L390 PolarHBondContact O-N 3.2Å; L390-Q393 PolarHBondContact O-N 2.88Å; L390-M394 WeakPolarHBondContact O-CG 3.27Å; L390-M394 PolarHBondContact O-N 3.4Å; L390-A402 HydrophobicContact CB-CB 4.02Å; L390-A402 HydrophobicContact CD2-CB 3.67Å; L390-A402 HydrophobicContact CG-CB 4.38Å; L390-M404 HydrophobicContact CD1-CG 4.3Å; L390-M404 HydrophobicContact CD2-CB 3.9Å; L390-M404 HydrophobicContact CD2-CG 3.71Å; L390-M404 HydrophobicContact CD2-SD 3.9Å; L390-M404 HydrophobicContact CG-CG 4.08Å; L390-M404 HydrophobicContact CG-SD 4.03Å; L390-Q462 VanDerWaalsContact CD1-C 3.5Å; L390-Q462 HydrophobicContact CD1-CB 4Å; L390-Q462 WeakPolarHBondContact CD1-O 3.3Å; L390-F463 VanDerWaalsContact CD1-C 3.44Å; L390-A464 HydrophobicContact CB-CB 3.55Å; L390-A464 HydrophobicContact CD1-CB 4.16Å
391A98.6Very high98.4Very high18 Ų1823.1 Ų23.115%0.14913%0.132CC..Hα-helixtrans-63-41.6171.800000112R387 L388 I389 M394 D395 Y529 Y541R387-A391 WeakPolarHBondContact O-CB 3.35Å; R387-A391 PolarHBondContact O-N 3.18Å; L388-A391 PolarHBondContact O-N 2.84Å; I389-A391 VanDerWaalsContact C-N 3.31Å; I389-A391 PolarHBondContact O-N 3.48Å; A391-M394 PolarHBondContact O-N 3.14Å; A391-D395 WeakPolarHBondContact O-CB 3.44Å; A391-D395 PolarHBondContact O-N 3.47Å; A391-Y529 HydrophobicContact CB-CE1 4.39Å; A391-Y541 HydrophobicContact CB-CE1 4.23Å
392A98.7Very high98.5Very high2 Ų219.7 Ų19.72%0.01711%0.111CC..Hα-helixtrans-62.1-43.6174.700000112L388 I389 D395 R396 V525 L526 Y529L388-A392 PolarHBondContact O-N 2.87Å; I389-A392 WeakPolarHBondContact O-CB 3.47Å; I389-A392 PolarHBondContact O-N 3.15Å; I389-A392 VanDerWaalsContact O-N 3.15Å; A392-D395 PolarHBondContact O-N 3.21Å; A392-R396 WeakPolarHBondContact O-CB 3.26Å; A392-R396 PolarHBondContact O-N 3.07Å; A392-V525 HydrophobicContact CB-CG1 4.22Å; A392-V525 WeakPolarHBondContact O-CG1 3.48Å; A392-L526 HydrophobicContact CB-CD1 4.23Å; A392-Y529 VanDerWaalsContact CB-CB 3.43Å; A392-Y529 HydrophobicContact CB-CD1 3.9Å; A392-Y529 HydrophobicContact CB-CD2 4.12Å; A392-Y529 HydrophobicContact CB-CG 3.54Å
393Q98.8Very high98.6Very high3 Ų318.7 Ų18.71%0.01411%0.106CC..Hα-helixtrans-62.7-42176-66.2177.921.800111.9I389 L390 R396 T397 V433 A494I389-Q393 WeakPolarHBondContact O-CG 3.44Å; I389-Q393 PolarHBondContact O-N 2.78Å; L390-Q393 PolarHBondContact O-N 2.88Å; Q393-R396 PolarHBondContact O-N 3.29Å; Q393-T397 WeakPolarHBondContact O-CB 3.42Å; Q393-T397 VanDerWaalsContact O-CG2 3.32Å; Q393-T397 WeakPolarHBondContact O-CG2 3.4Å; Q393-T397 PolarHBondContact O-N 2.81Å; Q393-T397 VanDerWaalsContact O-N 3.16Å; Q393-T397 PolarHBondContact O-OG1 3.1Å; Q393-V433 HydrophobicContact CB-CG1 4.13Å; Q393-V433 HydrophobicContact CG-CG1 4.13Å; Q393-V433 HydrophobicContact CG-CG2 4.13Å; Q393-A494 HydrophobicContact CB-CB 4.05Å
394M98.7Very high98.6Very high21 Ų2118.4 Ų18.410%0.10311%0.105CC..Hα-helixtrans-65.7-45.5175.8-70-171.8-64.300112.5L390 A391 R396 T397 G398 A399 F401 A402 A464 N465L390-M394 WeakPolarHBondContact O-CG 3.27Å; L390-M394 PolarHBondContact O-N 3.4Å; A391-M394 PolarHBondContact O-N 3.14Å; M394-R396 PolarHBondContact O-N 3.31Å; M394-T397 PolarHBondContact O-N 3.37Å; M394-T397 PolarHBondContact O-OG1 3.14Å; M394-G398 WeakPolarHBondContact O-CA 3.48Å; M394-G398 PolarHBondContact O-N 2.99Å; M394-A399 HydrophobicContact CB-CB 4.45Å; M394-A399 HydrophobicContact CG-CB 4.12Å; M394-A399 PolarHBondContact O-N 2.72Å; M394-F401 VanDerWaalsContact SD-CA 3.54Å; M394-A402 HydrophobicContact CG-CB 3.58Å; M394-A402 HydrophobicContact SD-CB 4.14Å; M394-A464 HydrophobicContact CE-CB 3.43Å; M394-A464 VanDerWaalsContact CE-CB 3.43Å; M394-A464 HydrophobicContact SD-CB 4.24Å; M394-N465 HydrophobicContact SD-CB 4.39Å; M394-N465 PolarHBondContact SD-ND2 2.95Å
395D98.5Very high98.5Very high82 Ų8218.1 Ų18.144%0.43910%0.103SC..Hα-helixtrans-58.3-39.4177.7-173.869.6000111.1A391 A392 Y529 K532A391-D395 WeakPolarHBondContact O-CB 3.44Å; A391-D395 PolarHBondContact O-N 3.47Å; A392-D395 PolarHBondContact O-N 3.21Å; D395-Y529 HydrophobicContact CB-CD2 3.75Å; D395-Y529 HydrophobicContact CB-CE2 3.77Å; D395-K532 IonicContact OD1-NZ 3.74Å; D395-K532 PolarHBondContact OD1-NZ 3.13Å; D395-K532 IonicContact OD2-NZ 3.91Å; D395-K532 PolarHBondContact OD2-NZ 2.98Å
396R98.1Very high98.5Very high108 Ų10818.1 Ų18.141%0.40810%0.103SC..Hα-helixtrans-71.2-33.7179.8-174.266.5-166.590.9-19.1114A392 Q393 M394 F520 V525A392-R396 WeakPolarHBondContact O-CB 3.26Å; A392-R396 PolarHBondContact O-N 3.07Å; Q393-R396 PolarHBondContact O-N 3.29Å; M394-R396 PolarHBondContact O-N 3.31Å; R396-F520 HydrophobicContact CG-CD2 4.39Å; R396-F520 VanDerWaalsContact CZ-CD2 3.5Å; R396-V525 HydrophobicContact CB-CG1 3.66Å; R396-V525 HydrophobicContact CB-CG2 4.42Å; R396-V525 HydrophobicContact CG-CG1 4.03Å; R396-V525 HydrophobicContact CG-CG2 3.85Å
397T98.4Very high98.4Very high12 Ų1218.5 Ų18.57%0.07411%0.107CC..Hα-helixtrans-103.9-13.6-170.756.60000114Q393 M394 A399 V433 Y435 R492 A494 T518Q393-T397 WeakPolarHBondContact O-CB 3.42Å; Q393-T397 VanDerWaalsContact O-CG2 3.32Å; Q393-T397 WeakPolarHBondContact O-CG2 3.4Å; Q393-T397 PolarHBondContact O-N 2.81Å; Q393-T397 VanDerWaalsContact O-N 3.16Å; Q393-T397 PolarHBondContact O-OG1 3.1Å; M394-T397 PolarHBondContact O-N 3.37Å; M394-T397 PolarHBondContact O-OG1 3.14Å; T397-A399 VanDerWaalsContact C-N 3.25Å; T397-A399 VanDerWaalsContact OG1-CB 3.3Å; T397-A399 WeakPolarHBondContact OG1-CB 3.33Å; T397-A399 PolarHBondContact OG1-N 3.45Å; T397-V433 HydrophobicContact CG2-CG1 3.72Å; T397-Y435 HydrophobicContact CG2-CD1 3.99Å; T397-R492 WeakPolarHBondContact O-CD 3.37Å; T397-R492 PolarHBondContact O-NH1 3.21Å; T397-A494 HydrophobicContact CG2-CB 4.29Å; T397-A494 WeakPolarHBondContact OG1-CB 3.32Å; T397-T518 HydrophobicContact CG2-CG2 4.21Å
398G98.2Very high98.2Very high55 Ų5517.3 Ų17.357%0.56711%0.105SC*.THydrogen-bonded Turntrans67.725.5-168.900000112.9M394M394-G398 WeakPolarHBondContact O-CA 3.48Å; M394-G398 PolarHBondContact O-N 2.99Å
399A98.7Very high98.2Very high7 Ų717.4 Ų17.46%0.05811%0.106CC..  trans-70.8154.1-177.100000113.3M394 T397 R492 A494M394-A399 HydrophobicContact CB-CB 4.45Å; M394-A399 HydrophobicContact CG-CB 4.12Å; M394-A399 PolarHBondContact O-N 2.72Å; T397-A399 VanDerWaalsContact C-N 3.25Å; T397-A399 VanDerWaalsContact OG1-CB 3.3Å; T397-A399 WeakPolarHBondContact OG1-CB 3.33Å; T397-A399 PolarHBondContact OG1-N 3.45Å; A399-R492 HydrophobicContact CB-CB 4.37Å; A399-R492 HydrophobicContact CB-CG 3.85Å; A399-A494 HydrophobicContact CB-CB 3.68Å
400D98.7Very high98.1Very high38 Ų3819.7 Ų19.720%0.20311%0.114CC..SBendtrans-80.1-35.6175.4-67.3-60.8000112.5N465 I480 K481 Y491 R492D400-N465 VanDerWaalsContact O-CB 3.26Å; D400-N465 WeakPolarHBondContact O-CB 3.43Å; D400-N465 PolarHBondContact O-ND2 2.89Å; D400-I480 HydrophobicContact CB-CG2 3.98Å; D400-K481 WeakPolarHBondContact O-CE 3.41Å; D400-K481 IonicContact OD1-NZ 3.56Å; D400-K481 PolarHBondContact OD1-NZ 2.98Å; D400-Y491 HydrophobicContact CB-CD1 4.42Å; D400-Y491 WeakPolarHBondContact OD2-CA 3.46Å; D400-R492 PolarHBondContact N-O 3.22Å; D400-R492 PolarHBondContact OD2-N 2.68Å
401F98.8Very high98Very high0 Ų021.7 Ų21.70%013%0.125CC..EExtended strand (participates in β ladder)trans-149.1167.3177.969.8-75000109.8M394 V403 M438 V443 L447 A464 N465 V466 I480 R492 M493 A494M394-F401 VanDerWaalsContact SD-CA 3.54Å; F401-V403 HydrophobicContact CD2-CG2 4.08Å; F401-V403 HydrophobicContact CE2-CG2 4.11Å; F401-M438 HydrophobicContact CZ-CE 4.05Å; F401-V443 HydrophobicContact CE1-CG1 4.08Å; F401-V443 HydrophobicContact CE1-CG2 3.98Å; F401-V443 HydrophobicContact CE2-CG1 4.4Å; F401-V443 HydrophobicContact CZ-CB 4.39Å; F401-V443 HydrophobicContact CZ-CG1 3.71Å; F401-V443 HydrophobicContact CZ-CG2 3.92Å; F401-L447 HydrophobicContact CE2-CD1 4.11Å; F401-L447 HydrophobicContact CE2-CD2 4.02Å; F401-L447 HydrophobicContact CE2-CG 4.24Å; F401-A464 WeakPolarHBondContact CA-O 3.4Å; F401-A464 WeakPolarHBondContact CB-O 3.38Å; F401-N465 HydrophobicContact CB-CB 4.16Å; F401-V466 HydrophobicContact CB-CG2 3.88Å; F401-V466 HydrophobicContact CD2-CG2 3.64Å; F401-V466 HydrophobicContact CG-CG2 4.12Å; F401-I480 HydrophobicContact CB-CD1 3.88Å; F401-I480 HydrophobicContact CB-CG2 4.17Å; F401-I480 HydrophobicContact CD1-CD1 3.82Å; F401-I480 HydrophobicContact CD1-CG1 4.35Å; F401-I480 HydrophobicContact CD1-CG2 4.14Å; F401-I480 HydrophobicContact CD2-CD1 4.01Å; F401-I480 HydrophobicContact CE1-CD1 4.34Å; F401-I480 HydrophobicContact CE2-CD1 4.47Å; F401-I480 HydrophobicContact CG-CD1 3.64Å; F401-I480 HydrophobicContact CG-CG2 4.48Å; F401-R492 PolarHBondContact N-O 3.11Å; F401-M493 HydrophobicContact CD1-CB 4.33Å; F401-M493 HydrophobicContact CD2-CB 4.4Å; F401-M493 HydrophobicContact CD2-CG 3.82Å; F401-M493 HydrophobicContact CD2-SD 4.25Å; F401-M493 HydrophobicContact CE1-CB 3.74Å; F401-M493 HydrophobicContact CE1-CG 4.2Å; F401-M493 HydrophobicContact CE2-CB 3.83Å; F401-M493 HydrophobicContact CE2-CG 3.37Å; F401-M493 HydrophobicContact CE2-SD 3.37Å; F401-M493 WeakPolarHBondContact CE2-SD 3.14Å; F401-M493 HydrophobicContact CG-CG 4.41Å; F401-M493 HydrophobicContact CZ-CB 3.47Å; F401-M493 VanDerWaalsContact CZ-CB 3.47Å; F401-M493 HydrophobicContact CZ-CG 3.59Å; F401-M493 HydrophobicContact CZ-SD 3.73Å; F401-M493 CarbonylContact O-C 3.48Å; F401-M493 WeakPolarHBondContact O-CA 3.46Å; F401-A494 PolarHBondContact O-N 3.46Å
402A98.8Very high97.9Very high0 Ų021.2 Ų21.20%012%0.12CC..EExtended strand (participates in β ladder)trans-144.7151.3177.300000111.5L390 M394 A464 A494L390-A402 HydrophobicContact CB-CB 4.02Å; L390-A402 HydrophobicContact CD2-CB 3.67Å; L390-A402 HydrophobicContact CG-CB 4.38Å; M394-A402 HydrophobicContact CG-CB 3.58Å; M394-A402 HydrophobicContact SD-CB 4.14Å; A402-A464 PolarHBondContact N-O 3.26Å; A402-A464 PolarHBondContact O-N 3.19Å; A402-A494 WeakPolarHBondContact CA-O 3.4Å; A402-A494 HydrophobicContact CB-CB 3.96Å; A402-A494 WeakPolarHBondContact CB-O 3.44Å
403V98.6Very high97.9Very high0 Ų021.2 Ų21.20%012%0.12CC..EExtended strand (participates in β ladder)trans-139.3136.3-178.4-167.70000108.8F401 Y446 L447 V450 P461 Q462 F463 M493 A494 T495 Y506F401-V403 HydrophobicContact CD2-CG2 4.08Å; F401-V403 HydrophobicContact CE2-CG2 4.11Å; V403-Y446 HydrophobicContact CG2-CE1 4.49Å; V403-L447 HydrophobicContact CG2-CD2 3.85Å; V403-V450 HydrophobicContact CG1-CG1 3.93Å; V403-P461 HydrophobicContact CG1-CB 4.45Å; V403-Q462 WeakPolarHBondContact CA-O 3.45Å; V403-F463 HydrophobicContact CB-CD1 4.41Å; V403-F463 HydrophobicContact CG1-CD1 3.92Å; V403-F463 HydrophobicContact CG1-CE1 3.74Å; V403-F463 HydrophobicContact CG2-CD1 3.85Å; V403-F463 HydrophobicContact CG2-CE1 4.09Å; V403-M493 HydrophobicContact CB-SD 4.36Å; V403-M493 HydrophobicContact CG2-CG 4.37Å; V403-M493 HydrophobicContact CG2-SD 3.79Å; V403-A494 PolarHBondContact N-O 3.34Å; V403-A494 VanDerWaalsContact N-O 3.09Å; V403-T495 WeakPolarHBondContact O-CA 3.42Å; V403-T495 WeakPolarHBondContact O-CB 3.31Å; V403-T495 PolarHBondContact O-OG1 3.22Å; V403-Y506 HydrophobicContact CG1-CE1 4Å
404M98.3Very high97.7Very high0 Ų026.4 Ų26.40%014%0.144CC..EExtended strand (participates in β ladder)trans-143161.8168.469.5-173.5-70.100109.8I389 L390 I409 Q462 L496 Y506I389-M404 HydrophobicContact CB-SD 4.06Å; I389-M404 HydrophobicContact CG2-CE 4.07Å; I389-M404 HydrophobicContact CG2-SD 3.49Å; I389-M404 WeakPolarHBondContact CG2-SD 3.01Å; L390-M404 HydrophobicContact CD1-CG 4.3Å; L390-M404 HydrophobicContact CD2-CB 3.9Å; L390-M404 HydrophobicContact CD2-CG 3.71Å; L390-M404 HydrophobicContact CD2-SD 3.9Å; L390-M404 HydrophobicContact CG-CG 4.08Å; L390-M404 HydrophobicContact CG-SD 4.03Å; M404-I409 HydrophobicContact CE-CD1 4.39Å; M404-I409 HydrophobicContact CE-CG1 3.71Å; M404-I409 HydrophobicContact SD-CD1 4.33Å; M404-I409 HydrophobicContact SD-CG1 4.27Å; M404-Q462 HydrophobicContact CG-CB 4.04Å; M404-Q462 PolarHBondContact N-O 3.48Å; M404-Q462 VanDerWaalsContact N-O 3.16Å; M404-Q462 PolarHBondContact O-N 3.08Å; M404-L496 HydrophobicContact CE-CD1 4.16Å; M404-Y506 PolarHBondContact O-OH 3.16Å
405S97.7Very high97.6Very high0 Ų028.3 Ų28.30%016%0.163CC..EExtended strand (participates in β ladder)trans-79.7141.2170.261.60000110.8G407 G408 G458 N499 D504 Y506S405-G407 PolarHBondContact O-N 3.5Å; S405-G408 PolarHBondContact O-N 3.25Å; S405-G408 VanDerWaalsContact O-N 3.07Å; S405-G458 WeakPolarHBondContact CB-O 3.33Å; S405-N499 WeakPolarHBondContact CB-ND2 3.32Å; S405-N499 PolarHBondContact OG-ND2 3.02Å; S405-D504 WeakPolarHBondContact CB-OD2 3.05Å; S405-D504 PolarHBondContact OG-OD2 3.47Å; S405-Y506 WeakPolarHBondContact CA-OH 3.42Å
406G97.4Very high97.6Very high0 Ų025.5 Ų25.50%015%0.154CC..G310 helixtrans-63.4-26.9-178.600000112.7V378 G408 I409 G458 Y460V378-G406 WeakPolarHBondContact CG2-O 3.22Å; V378-G406 WeakPolarHBondContact O-CA 3.48Å; G406-G408 PolarHBondContact O-N 2.95Å; G406-I409 WeakPolarHBondContact O-CB 3.4Å; G406-I409 PolarHBondContact O-N 2.93Å; G406-G458 PolarHBondContact N-O 3.04Å; G406-G458 VanDerWaalsContact N-O 3.15Å; G406-Y460 PolarHBondContact N-O 2.94Å
407G95.6Very high97.6Very high9 Ų925.2 Ų25.29%0.09316%0.16CC..G310 helixtrans-62.2-20.1173.400000114.1S405 I409 R410 G458S405-G407 PolarHBondContact O-N 3.5Å; G407-I409 PolarHBondContact O-N 3.2Å; G407-R410 WeakPolarHBondContact O-CD 3.05Å; G407-R410 PolarHBondContact O-NH1 3.39Å; G407-G458 PolarHBondContact N-O 3.39Å
408G96.2Very high97.5Very high7 Ų724.6 Ų24.67%0.07216%0.157CC..G310 helixtrans-74.6-9.2171.600000114.5S405 G406S405-G408 PolarHBondContact O-N 3.25Å; S405-G408 VanDerWaalsContact O-N 3.07Å; G406-G408 PolarHBondContact O-N 2.95Å
409I98.2Very high97.3Very high3 Ų323.2 Ų23.22%0.01514%0.139CC..  trans-106.4119.1177.1-48.4177.2000107.8V378 M385 G386 I389 M404 G406 G407 V426 Q462V378-I409 HydrophobicContact CB-CB 4.44Å; V378-I409 HydrophobicContact CG1-CB 4.14Å; V378-I409 HydrophobicContact CG1-CD1 4.25Å; V378-I409 HydrophobicContact CG1-CG2 4.03Å; V378-I409 HydrophobicContact CG2-CB 4.48Å; M385-I409 HydrophobicContact CB-CG2 4.39Å; M385-I409 HydrophobicContact CG-CG2 3.6Å; G386-I409 VanDerWaalsContact CA-CD1 3.44Å; I389-I409 HydrophobicContact CD1-CB 4.47Å; I389-I409 HydrophobicContact CD1-CD1 4.07Å; I389-I409 HydrophobicContact CD1-CG1 3.78Å; I389-I409 HydrophobicContact CD1-CG2 4.12Å; M404-I409 HydrophobicContact CE-CD1 4.39Å; M404-I409 HydrophobicContact CE-CG1 3.71Å; M404-I409 HydrophobicContact SD-CD1 4.33Å; M404-I409 HydrophobicContact SD-CG1 4.27Å; G406-I409 WeakPolarHBondContact O-CB 3.4Å; G406-I409 PolarHBondContact O-N 2.93Å; G407-I409 PolarHBondContact O-N 3.2Å; I409-V426 HydrophobicContact CG2-CG1 3.97Å; I409-Q462 HydrophobicContact CD1-CG 3.98Å
410R96.3Very high97.1Very high48 Ų4825 Ų2518%0.18114%0.144CC..  trans-117-16.5-163.4-60.4-53-59.8-160.1-7.1116.3G407 K425 V426 P428 F429G407-R410 WeakPolarHBondContact O-CD 3.05Å; G407-R410 PolarHBondContact O-NH1 3.39Å; R410-K425 WeakPolarHBondContact CB-O 3.45Å; R410-V426 WeakPolarHBondContact CB-O 3.35Å; R410-V426 PolarHBondContact N-O 2.66Å; R410-P428 HydrophobicContact CB-CG 4.16Å; R410-P428 VanDerWaalsContact CG-CD 3.49Å; R410-P428 HydrophobicContact CG-CG 3.72Å; R410-F429 HydrophobicContact CG-CE2 3.57Å; R410-F429 HydrophobicContact CG-CZ 3.84Å
411D96.1Very high96.8Very high43 Ų4325.4 Ų25.423%0.2314%0.144CC..  trans-151163.7-179.4-1590.6000109.8G373 K425 V426G373-D411 WeakPolarHBondContact CA-O 3.38Å; D411-K425 HydrophobicContact CB-CB 3.91Å; D411-K425 WeakPolarHBondContact OD2-CB 2.91Å; D411-K425 WeakPolarHBondContact OD2-CD 3.5Å; D411-K425 IonicContact OD2-NZ 3.57Å; D411-V426 HydrophobicContact CB-CG2 4.43Å; D411-V426 WeakPolarHBondContact O-CG2 3.4Å
412S97.5Very high96.6Very high8 Ų827.2 Ų27.26%0.05615%0.154CC..  trans-92.5161.6171.2-72.40000111.3R370 L371 E372 G373 D374R370-S412 VanDerWaalsContact NH2-CB 3.35Å; R370-S412 PolarHBondContact NH2-OG 3.33Å; R370-S412 VanDerWaalsContact NH2-OG 3.15Å; L371-S412 WeakPolarHBondContact O-CA 3.48Å; L371-S412 WeakPolarHBondContact O-CB 3.46Å; E372-S412 PolarHBondContact OE1-OG 2.9Å; E372-S412 VanDerWaalsContact OE1-OG 3.14Å; G373-S412 PolarHBondContact N-OG 2.99Å; D374-S412 PolarHBondContact N-OG 3.1Å; D374-S412 WeakPolarHBondContact OD1-CB 3.43Å; D374-S412 PolarHBondContact OD1-OG 3.46Å
413I97.6Very high96.5Very high2 Ų227.2 Ų27.21%0.0115%0.154CC..BIsolated β-bridgetrans-118119.5167.8-60.3178.4000108.1T367 R370 L371 M385 I418 N422 V426T367-I413 HydrophobicContact CG2-CG2 4.22Å; R370-I413 WeakPolarHBondContact CA-O 3.25Å; L371-I413 HydrophobicContact CB-CB 4.24Å; L371-I413 HydrophobicContact CD1-CB 4.18Å; L371-I413 HydrophobicContact CD1-CG2 4.48Å; L371-I413 PolarHBondContact N-O 3.22Å; L371-I413 PolarHBondContact O-N 3.02Å; M385-I413 HydrophobicContact CE-CB 3.92Å; M385-I413 HydrophobicContact CE-CD1 3.8Å; M385-I413 HydrophobicContact CE-CG1 3.54Å; I413-I418 HydrophobicContact CD1-CG2 4.13Å; I413-I418 HydrophobicContact CG2-CD1 4.31Å; I413-I418 HydrophobicContact CG2-CG1 3.93Å; I413-I418 HydrophobicContact CG2-CG2 4.37Å; I413-N422 HydrophobicContact CD1-CB 4.05Å; I413-N422 HydrophobicContact CG1-CB 4.05Å; I413-V426 HydrophobicContact CD1-CG2 3.93Å; I413-V426 HydrophobicContact CG1-CG2 3.81Å
414E95.6Very high96.3Very high111 Ų11128.5 Ų28.552%0.51916%0.16SC..  trans-69.7161.3176.3-58.1-63.3174.300112T367 R370T367-E414 WeakPolarHBondContact CG2-O 3.49Å; R370-E414 IonicContact CZ-OE1 3.94Å; R370-E414 IonicContact NH1-OE1 2.63Å; R370-E414 PolarHBondContact NH1-OE1 2.88Å; R370-E414 IonicContact NH1-OE2 3.86Å; R370-E414 PolarHBondContact NH1-OE2 2.89Å
415A97.2Very high96.2Very high61 Ų6131.4 Ų31.450%0.50417%0.173SC..SBendtrans-58.3144172.600000111.9
416G97.4Very high96.2Very high24 Ų2431.4 Ų31.425%0.24717%0.173CC..EExtended strand (participates in β ladder)trans107.3-146.5-179.300000113.1E366 T367 I418E366-G416 CarbonylContact C-O 3.59Å; E366-G416 VanDerWaalsContact CA-O 3.27Å; E366-G416 WeakPolarHBondContact CA-O 3.47Å; E366-G416 WeakPolarHBondContact CG-O 3.36Å; T367-G416 PolarHBondContact N-O 2.84Å; T367-G416 PolarHBondContact O-N 2.87Å; G416-I418 PolarHBondContact O-N 2.86Å
417D97.3Very high96.1Very high101 Ų10131.5 Ų31.554%0.5417%0.174SC..EExtended strand (participates in β ladder)trans-65.3130.9-173.5-75.55.7000112.1K363K363-D417 HydrophobicContact CD-CB 4.32Å; K363-D417 WeakPolarHBondContact CD-OD2 3.41Å; K363-D417 VanDerWaalsContact CE-CG 3.49Å; K363-D417 VanDerWaalsContact CE-OD1 3.28Å; K363-D417 WeakPolarHBondContact CE-OD1 3.48Å; K363-D417 IonicContact NZ-OD1 2.75Å; K363-D417 PolarHBondContact NZ-OD1 2.89Å; K363-D417 IonicContact NZ-OD2 3.19Å; K363-D417 PolarHBondContact NZ-OD2 3.35Å
418I97.2Very high96Very high0 Ų032 Ų320%018%0.175CC..EExtended strand (participates in β ladder)trans-102.5120.2173.3-51.1179.5000108.3I364 G365 T367 I413 G416 N422 I530 L536I364-I418 HydrophobicContact CD1-CG2 4.14Å; I364-I418 HydrophobicContact CG1-CB 4.35Å; I364-I418 HydrophobicContact CG1-CG2 4Å; I364-I418 WeakPolarHBondContact CG1-O 3.35Å; I364-I418 PolarHBondContact N-O 2.84Å; G365-I418 PolarHBondContact N-O 3.15Å; G365-I418 PolarHBondContact O-N 3.32Å; T367-I418 HydrophobicContact CG2-CD1 3.85Å; T367-I418 HydrophobicContact CG2-CG1 3.96Å; I413-I418 HydrophobicContact CD1-CG2 4.13Å; I413-I418 HydrophobicContact CG2-CD1 4.31Å; I413-I418 HydrophobicContact CG2-CG1 3.93Å; I413-I418 HydrophobicContact CG2-CG2 4.37Å; G416-I418 PolarHBondContact O-N 2.86Å; I418-N422 HydrophobicContact CG2-CB 4.21Å; I418-I530 HydrophobicContact CD1-CG2 4.04Å; I418-I530 HydrophobicContact CG2-CD1 4.31Å; I418-L536 HydrophobicContact CD1-CD1 3.73Å
419S94.5Very high95.8Very high26 Ų2633.6 Ų33.618%0.18218%0.18CC..EExtended strand (participates in β ladder)trans-96.4161.8171.3710000112V362 K421 N422 V423V362-S419 CarbonylContact O-C 3.59Å; V362-S419 WeakPolarHBondContact O-CA 3.42Å; S419-K421 PolarHBondContact O-N 2.97Å; S419-K421 WeakPolarHBondContact OG-CB 3.37Å; S419-K421 PolarHBondContact OG-N 3.34Å; S419-N422 WeakPolarHBondContact CB-OD1 3.29Å; S419-N422 PolarHBondContact N-OD1 3.18Å; S419-N422 WeakPolarHBondContact O-CB 3.29Å; S419-N422 PolarHBondContact O-N 3.49Å; S419-N422 PolarHBondContact OG-N 2.91Å; S419-N422 PolarHBondContact OG-OD1 2.98Å; S419-V423 PolarHBondContact O-N 3.13Å
420Y93.3Very high95.4Very high43 Ų4335.2 Ų35.217%0.16920%0.198CC..Hα-helixtrans-61.9-31.8171.8-177.2-132000112.2L360 V362 N422 V423 L424 E524 K527L360-Y420 HydrophobicContact CD2-CD1 4.38Å; V362-Y420 PolarHBondContact O-N 2.57Å; Y420-N422 VanDerWaalsContact C-N 3.25Å; Y420-N422 PolarHBondContact O-N 3.14Å; Y420-V423 HydrophobicContact CD2-CB 4.29Å; Y420-V423 HydrophobicContact CD2-CG1 4.44Å; Y420-V423 HydrophobicContact CE2-CG1 4.44Å; Y420-V423 WeakPolarHBondContact O-CB 3.47Å; Y420-V423 PolarHBondContact O-N 3.43Å; Y420-V423 VanDerWaalsContact O-N 3.15Å; Y420-L424 HydrophobicContact CD1-CD1 3.96Å; Y420-L424 HydrophobicContact CD2-CG 4.4Å; Y420-L424 HydrophobicContact CE1-CD1 3.48Å; Y420-L424 VanDerWaalsContact CE1-CD1 3.48Å; Y420-L424 HydrophobicContact CE1-CG 4.15Å; Y420-L424 HydrophobicContact CE2-CD1 4.21Å; Y420-L424 HydrophobicContact CE2-CD2 4.21Å; Y420-L424 HydrophobicContact CE2-CG 3.95Å; Y420-L424 HydrophobicContact CG-CD1 4.5Å; Y420-L424 PolarHBondContact O-N 3.12Å; Y420-E524 VanDerWaalsContact CE2-OE1 3.25Å; Y420-E524 WeakPolarHBondContact CE2-OE1 3.38Å; Y420-E524 PolarHBondContact OH-OE1 2.9Å; Y420-K527 HydrophobicContact CD2-CB 4.34Å; Y420-K527 HydrophobicContact CD2-CD 3.67Å; Y420-K527 HydrophobicContact CD2-CG 4.21Å; Y420-K527 HydrophobicContact CE2-CB 4.45Å; Y420-K527 HydrophobicContact CE2-CD 3.73Å; Y420-K527 HydrophobicContact CG-CD 4.45Å
421K93.2Very high95.4Very high47 Ų4733.6 Ų33.620%0.20419%0.193CC..Hα-helixtrans-54.9-41.1169.9-170.5173.3171.7171.60112.5P90 E91 L360 S419 L424 K425P90-K421 HydrophobicContact CG-CG 4.41Å; E91-K421 VanDerWaalsContact CD-NZ 3.33Å; E91-K421 WeakPolarHBondContact OE1-CE 3.47Å; E91-K421 IonicContact OE1-NZ 2.6Å; E91-K421 PolarHBondContact OE1-NZ 2.93Å; E91-K421 WeakPolarHBondContact OE2-CE 3.36Å; E91-K421 IonicContact OE2-NZ 2.9Å; E91-K421 PolarHBondContact OE2-NZ 3.17Å; L360-K421 HydrophobicContact CB-CB 4.04Å; L360-K421 HydrophobicContact CB-CG 4.4Å; L360-K421 HydrophobicContact CD1-CG 4.46Å; L360-K421 PolarHBondContact O-N 2.8Å; S419-K421 PolarHBondContact O-N 2.97Å; S419-K421 WeakPolarHBondContact OG-CB 3.37Å; S419-K421 PolarHBondContact OG-N 3.34Å; K421-L424 PolarHBondContact O-N 2.91Å; K421-K425 HydrophobicContact CG-CD 4.4Å; K421-K425 WeakPolarHBondContact O-CG 3.18Å; K421-K425 PolarHBondContact O-N 3.08Å
422N94.9Very high95.4Very high39 Ų3932.7 Ų32.721%0.20919%0.189CC..Hα-helixtrans-61.6-45.9177.9-63.3112.1000110.8I413 I418 S419 Y420 L424 K425 V426I413-N422 HydrophobicContact CD1-CB 4.05Å; I413-N422 HydrophobicContact CG1-CB 4.05Å; I418-N422 HydrophobicContact CG2-CB 4.21Å; S419-N422 WeakPolarHBondContact CB-OD1 3.29Å; S419-N422 PolarHBondContact N-OD1 3.18Å; S419-N422 WeakPolarHBondContact O-CB 3.29Å; S419-N422 PolarHBondContact O-N 3.49Å; S419-N422 PolarHBondContact OG-N 2.91Å; S419-N422 PolarHBondContact OG-OD1 2.98Å; Y420-N422 VanDerWaalsContact C-N 3.25Å; Y420-N422 PolarHBondContact O-N 3.14Å; N422-L424 VanDerWaalsContact C-N 3.34Å; N422-L424 PolarHBondContact O-N 3.16Å; N422-K425 WeakPolarHBondContact O-CB 3.48Å; N422-K425 PolarHBondContact O-N 3.01Å; N422-V426 VanDerWaalsContact O-CG2 3.31Å; N422-V426 WeakPolarHBondContact O-CG2 3.43Å; N422-V426 PolarHBondContact O-N 3.39Å; N422-V426 VanDerWaalsContact O-N 3.1Å
423V96.2Very high95.4Very high0 Ų032.3 Ų32.30%019%0.186CC..Hα-helixtrans-58.3-45.1177.4167.30000112.1I364 S419 Y420 K425 V426 Q427 A523 L526 I530I364-V423 HydrophobicContact CD1-CG2 3.48Å; I364-V423 VanDerWaalsContact CD1-CG2 3.48Å; S419-V423 PolarHBondContact O-N 3.13Å; Y420-V423 HydrophobicContact CD2-CB 4.29Å; Y420-V423 HydrophobicContact CD2-CG1 4.44Å; Y420-V423 HydrophobicContact CE2-CG1 4.44Å; Y420-V423 WeakPolarHBondContact O-CB 3.47Å; Y420-V423 PolarHBondContact O-N 3.43Å; Y420-V423 VanDerWaalsContact O-N 3.15Å; V423-K425 VanDerWaalsContact C-N 3.33Å; V423-K425 PolarHBondContact O-N 3.2Å; V423-V426 PolarHBondContact O-N 2.86Å; V423-V426 VanDerWaalsContact O-N 3.15Å; V423-Q427 PolarHBondContact O-N 3.47Å; V423-A523 HydrophobicContact CG1-CB 3.93Å; V423-A523 VanDerWaalsContact CG1-O 3.27Å; V423-A523 WeakPolarHBondContact CG1-O 3.27Å; V423-L526 HydrophobicContact CG1-CB 4.31Å; V423-L526 HydrophobicContact CG1-CD2 4.09Å; V423-L526 HydrophobicContact CG1-CG 4.32Å; V423-L526 HydrophobicContact CG2-CD2 4.27Å; V423-L526 HydrophobicContact CG2-CG 4.34Å; V423-I530 HydrophobicContact CG2-CD1 3.71Å
424L94.6Very high95.5Very high26 Ų2632.2 Ų32.214%0.13619%0.185CC..Hα-helixtrans-69.6-29.3-179.9-70.5173.4000113.2P90 L360 Y420 K421 N422 V426 Q427 P428 A523P90-L424 HydrophobicContact CB-CB 3.91Å; P90-L424 HydrophobicContact CB-CD1 4.21Å; P90-L424 HydrophobicContact CG-CB 3.48Å; P90-L424 VanDerWaalsContact CG-CB 3.48Å; L360-L424 HydrophobicContact CD2-CD1 3.32Å; Y420-L424 HydrophobicContact CD1-CD1 3.96Å; Y420-L424 HydrophobicContact CD2-CG 4.4Å; Y420-L424 HydrophobicContact CE1-CD1 3.48Å; Y420-L424 VanDerWaalsContact CE1-CD1 3.48Å; Y420-L424 HydrophobicContact CE1-CG 4.15Å; Y420-L424 HydrophobicContact CE2-CD1 4.21Å; Y420-L424 HydrophobicContact CE2-CD2 4.21Å; Y420-L424 HydrophobicContact CE2-CG 3.95Å; Y420-L424 HydrophobicContact CG-CD1 4.5Å; Y420-L424 PolarHBondContact O-N 3.12Å; K421-L424 PolarHBondContact O-N 2.91Å; N422-L424 VanDerWaalsContact C-N 3.34Å; N422-L424 PolarHBondContact O-N 3.16Å; L424-V426 VanDerWaalsContact C-N 3.34Å; L424-Q427 CarbonylContact O-C 3.6Å; L424-P428 WeakPolarHBondContact O-CA 3.25Å; L424-P428 WeakPolarHBondContact O-CB 3.5Å; L424-A523 HydrophobicContact CD2-CB 3.77Å
425K95.2Very high95.6Very high62 Ų6229 Ų2927%0.2717%0.169SC..Hα-helixtrans-66.5-36.5169.9-74.3169.9143.9-141.20112.3P90 R410 D411 K421 N422 V423P90-K425 HydrophobicContact CG-CG 3.97Å; R410-K425 WeakPolarHBondContact CB-O 3.45Å; D411-K425 HydrophobicContact CB-CB 3.91Å; D411-K425 WeakPolarHBondContact OD2-CB 2.91Å; D411-K425 WeakPolarHBondContact OD2-CD 3.5Å; D411-K425 IonicContact OD2-NZ 3.57Å; K421-K425 HydrophobicContact CG-CD 4.4Å; K421-K425 WeakPolarHBondContact O-CG 3.18Å; K421-K425 PolarHBondContact O-N 3.08Å; N422-K425 WeakPolarHBondContact O-CB 3.48Å; N422-K425 PolarHBondContact O-N 3.01Å; V423-K425 VanDerWaalsContact C-N 3.33Å; V423-K425 PolarHBondContact O-N 3.2Å
426V97.8Very high95.7Very high0 Ų026 Ų260%015%0.145CC..Hα-helixtrans-71.5-42.4178.2179.70000111.5M385 I389 I409 R410 D411 I413 N422 V423 L424M385-V426 HydrophobicContact CE-CG1 4.27Å; M385-V426 HydrophobicContact CE-CG2 3.82Å; M385-V426 HydrophobicContact CG-CG1 4.05Å; M385-V426 HydrophobicContact SD-CG1 3.9Å; M385-V426 HydrophobicContact SD-CG2 4.41Å; I389-V426 HydrophobicContact CD1-CG1 3.8Å; I409-V426 HydrophobicContact CG2-CG1 3.97Å; R410-V426 WeakPolarHBondContact CB-O 3.35Å; R410-V426 PolarHBondContact N-O 2.66Å; D411-V426 HydrophobicContact CB-CG2 4.43Å; D411-V426 WeakPolarHBondContact O-CG2 3.4Å; I413-V426 HydrophobicContact CD1-CG2 3.93Å; I413-V426 HydrophobicContact CG1-CG2 3.81Å; N422-V426 VanDerWaalsContact O-CG2 3.31Å; N422-V426 WeakPolarHBondContact O-CG2 3.43Å; N422-V426 PolarHBondContact O-N 3.39Å; N422-V426 VanDerWaalsContact O-N 3.1Å; V423-V426 PolarHBondContact O-N 2.86Å; V423-V426 VanDerWaalsContact O-N 3.15Å; L424-V426 VanDerWaalsContact C-N 3.34Å
427Q96.2Very high95.7Very high2 Ų227.4 Ų27.41%0.00915%0.146CC..SBendtrans-127.175-177.8-61.5-175.3-85.800111.4I389 V423 L424 F429 D522 A523 L526I389-Q427 HydrophobicContact CD1-CG 4.38Å; V423-Q427 PolarHBondContact O-N 3.47Å; L424-Q427 CarbonylContact O-C 3.6Å; Q427-F429 VanDerWaalsContact C-N 3.34Å; Q427-F429 PolarHBondContact O-N 2.75Å; Q427-D522 PolarHBondContact NE2-OD2 3.36Å; Q427-A523 HydrophobicContact CB-CB 4.44Å; Q427-L526 VanDerWaalsContact OE1-CD2 3.26Å
428P94.3Very high95.7Very high19 Ų1922.7 Ų22.712%0.12312%0.121CC..THydrogen-bonded Turntrans-82.3-7.9-172.333-37.1000114.4T87 R410 L424 G430T87-P428 HydrophobicContact CG2-CB 3.81Å; T87-P428 HydrophobicContact CG2-CG 3.68Å; R410-P428 HydrophobicContact CB-CG 4.16Å; R410-P428 VanDerWaalsContact CG-CD 3.49Å; R410-P428 HydrophobicContact CG-CG 3.72Å; L424-P428 WeakPolarHBondContact O-CA 3.25Å; L424-P428 WeakPolarHBondContact O-CB 3.5Å; P428-G430 PolarHBondContact O-N 3.39Å
429F92.1Very high95.8Very high40 Ų4025.2 Ų25.218%0.17514%0.137CC..THydrogen-bonded Turntrans-80.1-16.7-169.1-57.2-68.3000114.9T87 H117 D120 R410 Q427 N431T87-F429 HydrophobicContact CG2-CD1 3.61Å; T87-F429 HydrophobicContact CG2-CE1 3.51Å; T87-F429 HydrophobicContact CG2-CZ 4.37Å; H117-F429 AromaticContact CE1-CE1 3.52Å; H117-F429 AromaticContact CE1-CZ 3.96Å; H117-F429 AromaticContact ND1-CE1 3.75Å; D120-F429 WeakPolarHBondContact OD2-CE1 3.05Å; R410-F429 HydrophobicContact CG-CE2 3.57Å; R410-F429 HydrophobicContact CG-CZ 3.84Å; Q427-F429 VanDerWaalsContact C-N 3.34Å; Q427-F429 PolarHBondContact O-N 2.75Å; F429-N431 VanDerWaalsContact C-N 3.26Å; F429-N431 WeakPolarHBondContact CB-ND2 3.13Å; F429-N431 PolarHBondContact O-N 2.84Å
430G89.5Confident95.9Very high38 Ų3824 Ų2439%0.39213%0.128SC..  trans63.332.2-173.500000113.4P428P428-G430 PolarHBondContact O-N 3.39Å
431N94.9Very high96.2Very high14 Ų1427.4 Ų27.48%0.07514%0.144CC..PPolyproline II helixtrans-63.4158.4178.1-71.7-48.6000110.9F429 L496 I521 D522F429-N431 VanDerWaalsContact C-N 3.26Å; F429-N431 WeakPolarHBondContact CB-ND2 3.13Å; F429-N431 PolarHBondContact O-N 2.84Å; N431-L496 HydrophobicContact CB-CB 4.16Å; N431-L496 HydrophobicContact CB-CD1 4.06Å; N431-L496 HydrophobicContact CB-CD2 4.14Å; N431-L496 HydrophobicContact CB-CG 4.35Å; N431-I521 CarbonylContact O-C 3.6Å; N431-I521 WeakPolarHBondContact O-CA 3.28Å; N431-D522 PolarHBondContact N-OD1 3.23Å; N431-D522 PolarHBondContact O-N 2.94Å
432V96.3Very high96.4Very high23 Ų2328.4 Ų28.414%0.13915%0.149CC..EExtended strand (participates in β ladder)trans-101.5133.5176.7-174.60000109.8V434 L496 N497 N517 F520 I521V432-V434 PolarHBondContact O-N 3.18Å; V432-L496 CarbonylContact O-C 3.55Å; V432-L496 WeakPolarHBondContact O-CA 3.32Å; V432-N497 HydrophobicContact CB-CB 4.32Å; V432-N497 PolarHBondContact N-OD1 3.22Å; V432-N497 PolarHBondContact O-N 3.2Å; V432-N497 PolarHBondContact O-OD1 3.21Å; V432-N517 WeakPolarHBondContact CG1-OD1 3.5Å; V432-F520 WeakPolarHBondContact CA-O 3.42Å; V432-I521 HydrophobicContact CG2-CD1 4.2Å
433V98.4Very high96.5Very high0 Ų026.6 Ų26.60%014%0.139CC..EExtended strand (participates in β ladder)trans-70.2130.7172-176.90000109.2Q393 T397 L496 T518 F520 D522 V525Q393-V433 HydrophobicContact CB-CG1 4.13Å; Q393-V433 HydrophobicContact CG-CG1 4.13Å; Q393-V433 HydrophobicContact CG-CG2 4.13Å; T397-V433 HydrophobicContact CG2-CG1 3.72Å; V433-L496 HydrophobicContact CG2-CD2 4.3Å; V433-T518 WeakPolarHBondContact O-CB 3.09Å; V433-T518 WeakPolarHBondContact O-CG2 3.33Å; V433-T518 PolarHBondContact O-N 3.07Å; V433-T518 PolarHBondContact O-OG1 3.13Å; V433-F520 PolarHBondContact N-O 3.44Å; V433-D522 HydrophobicContact CG2-CB 3.96Å; V433-V525 HydrophobicContact CG2-CB 4.13Å; V433-V525 HydrophobicContact CG2-CG1 4.38Å; V433-V525 HydrophobicContact CG2-CG2 3.86Å
434V98.6Very high96.6Very high0 Ų029.3 Ų29.30%015%0.153CC..EExtended strand (participates in β ladder)trans-129.9161.9179.6-49.90000109.7V432 A494 T495 N497 A500 Y515 V516 N517V432-V434 PolarHBondContact O-N 3.18Å; V434-A494 WeakPolarHBondContact O-CA 3.48Å; V434-T495 HydrophobicContact CG2-CG2 3.61Å; V434-T495 PolarHBondContact N-O 3.13Å; V434-T495 PolarHBondContact O-N 2.95Å; V434-T495 VanDerWaalsContact O-O 3.14Å; V434-N497 HydrophobicContact CG1-CB 3.75Å; V434-A500 HydrophobicContact CG2-CB 3.65Å; V434-Y515 HydrophobicContact CB-CE2 3.73Å; V434-Y515 HydrophobicContact CG1-CE2 4.22Å; V434-Y515 HydrophobicContact CG2-CE2 3.71Å; V434-V516 WeakPolarHBondContact CA-O 3.32Å; V434-V516 WeakPolarHBondContact CB-O 3.19Å; V434-N517 HydrophobicContact CG1-CB 4.25Å
435Y98.6Very high96.7Very high43 Ų4332 Ų3217%0.16917%0.168CC..EExtended strand (participates in β ladder)trans-136.3158.5168.567.8-100000112T397 R492 M493 Y515 V516 T518T397-Y435 HydrophobicContact CG2-CD1 3.99Å; Y435-R492 HydrophobicContact CD2-CG 4.01Å; Y435-R492 VanDerWaalsContact CE2-CZ 3.47Å; Y435-R492 HydrophobicContact CG-CG 4.23Å; Y435-M493 CarbonylContact C-O 3.47Å; Y435-M493 WeakPolarHBondContact CA-O 3.36Å; Y435-M493 VanDerWaalsContact CB-O 3.26Å; Y435-M493 WeakPolarHBondContact CB-O 3.19Å; Y435-Y515 WeakPolarHBondContact O-CA 3.41Å; Y435-V516 HydrophobicContact CD1-CB 4.14Å; Y435-V516 HydrophobicContact CD1-CG1 4.45Å; Y435-V516 HydrophobicContact CD2-CB 4.17Å; Y435-V516 HydrophobicContact CD2-CG2 4.45Å; Y435-V516 HydrophobicContact CE1-CB 3.63Å; Y435-V516 HydrophobicContact CE1-CG1 3.69Å; Y435-V516 HydrophobicContact CE1-CG2 4.3Å; Y435-V516 HydrophobicContact CE2-CB 3.64Å; Y435-V516 HydrophobicContact CE2-CG1 4.49Å; Y435-V516 HydrophobicContact CE2-CG2 3.59Å; Y435-V516 HydrophobicContact CG-CB 4.4Å; Y435-V516 PolarHBondContact N-O 2.8Å; Y435-V516 PolarHBondContact O-N 2.86Å; Y435-V516 WeakPolarHBondContact OH-CG2 3.26Å; Y435-T518 HydrophobicContact CD1-CG2 3.86Å; Y435-T518 HydrophobicContact CE1-CG2 4.08Å
436A98.5Very high96.9Very high0 Ų029.5 Ų29.50%016%0.157CC..EExtended strand (participates in β ladder)trans-132.9127.2171.400000110.4M438 M493 L509 G514A436-M438 HydrophobicContact CB-CG 4.23Å; A436-M493 PolarHBondContact N-O 2.93Å; A436-M493 PolarHBondContact O-N 3.42Å; A436-L509 HydrophobicContact CB-CB 4.36Å; A436-L509 HydrophobicContact CB-CD1 4.37Å; A436-L509 HydrophobicContact CB-CD2 4.31Å; A436-G514 WeakPolarHBondContact CA-O 3.37Å
437D98.5Very high96.9Very high53 Ų5329.5 Ų29.528%0.28316%0.157SC..EExtended strand (participates in β ladder)trans-81.1121.5166.3-68.8-30000109.1T490 R492 G514D437-T490 HydrophobicContact CB-CG2 4.01Å; D437-R492 VanDerWaalsContact OD1-CB 3.29Å; D437-R492 WeakPolarHBondContact OD1-CB 3.46Å; D437-R492 WeakPolarHBondContact OD1-CG 3.26Å; D437-R492 IonicContact OD1-CZ 3.23Å; D437-R492 IonicContact OD1-NE 2.75Å; D437-R492 PolarHBondContact OD1-NE 2.93Å; D437-R492 IonicContact OD1-NH2 3.15Å; D437-R492 PolarHBondContact OD1-NH2 3.09Å; D437-R492 IonicContact OD2-CZ 2.65Å; D437-R492 IonicContact OD2-NE 3.3Å; D437-R492 IonicContact OD2-NH2 2.7Å; D437-R492 PolarHBondContact OD2-NH2 2.66Å; D437-G514 PolarHBondContact N-O 3.01Å
438M98Very high96.9Very high2 Ų231 Ų311%0.0117%0.166CC..EExtended strand (participates in β ladder)trans-132.7145.3-172.9-69-173.4-67.800110.8F401 A436 E442 V443 T490 Y491 M493 L509 K512F401-M438 HydrophobicContact CZ-CE 4.05Å; A436-M438 HydrophobicContact CB-CG 4.23Å; M438-E442 HydrophobicContact CB-CB 3.97Å; M438-E442 HydrophobicContact CG-CB 4.37Å; M438-E442 HydrophobicContact SD-CB 4.45Å; M438-V443 HydrophobicContact CB-CG2 3.96Å; M438-V443 HydrophobicContact CE-CG2 4.25Å; M438-T490 CarbonylContact O-C 3.28Å; M438-T490 WeakPolarHBondContact O-CA 3.46Å; M438-Y491 PolarHBondContact N-O 2.81Å; M438-Y491 PolarHBondContact O-N 2.87Å; M438-M493 HydrophobicContact CE-CB 3.59Å; M438-M493 HydrophobicContact CE-CE 3.92Å; M438-M493 HydrophobicContact CE-CG 4.33Å; M438-M493 HydrophobicContact CE-SD 3.83Å; M438-L509 HydrophobicContact SD-CD2 3.81Å; M438-K512 HydrophobicContact CG-CD 4.21Å; M438-K512 HydrophobicContact SD-CD 4.28Å
439T97.8Very high97Very high53 Ų5332.1 Ų32.133%0.32518%0.177SC..EExtended strand (participates in β ladder)trans-64.5153.3166.960.50000110.4K441 E442 V443 K489T439-K441 PolarHBondContact O-N 3.46Å; T439-K441 VanDerWaalsContact O-N 3.13Å; T439-E442 PolarHBondContact N-OE2 2.78Å; T439-E442 WeakPolarHBondContact O-CB 3.44Å; T439-E442 PolarHBondContact O-N 3.38Å; T439-E442 WeakPolarHBondContact OG1-CG 3.43Å; T439-E442 PolarHBondContact OG1-N 3.1Å; T439-E442 PolarHBondContact OG1-OE2 3.02Å; T439-V443 WeakPolarHBondContact O-CG2 3.29Å; T439-V443 PolarHBondContact O-N 3.16Å; T439-K489 CarbonylContact C-O 3.57Å
440G98.1Very high97.3Very high0 Ų030.2 Ų30.20%017%0.168CC..Hα-helixtrans-56.7-30.9176.900000112.8V443 I444 D486 P487 K489G440-V443 PolarHBondContact O-N 3.14Å; G440-I444 WeakPolarHBondContact O-CD1 3.45Å; G440-I444 VanDerWaalsContact O-CG1 3.25Å; G440-I444 WeakPolarHBondContact O-CG1 3.34Å; G440-I444 PolarHBondContact O-N 2.92Å; G440-D486 WeakPolarHBondContact CA-O 3.27Å; G440-P487 PolarHBondContact N-O 3.23Å; G440-K489 PolarHBondContact N-O 3.27Å
441K97.6Very high97.5Very high114 Ų11428.5 Ų28.550%0.49615%0.15SC..Hα-helixtrans-61.5-48.6170.4176164.9170.8380112.6T439 V443 I444 D445 P487T439-K441 PolarHBondContact O-N 3.46Å; T439-K441 VanDerWaalsContact O-N 3.13Å; K441-V443 VanDerWaalsContact C-N 3.28Å; K441-V443 PolarHBondContact O-N 3Å; K441-I444 PolarHBondContact O-N 3.08Å; K441-D445 IonicContact NZ-OD1 3.75Å; K441-D445 PolarHBondContact NZ-OD1 3.32Å; K441-D445 IonicContact NZ-OD2 2.74Å; K441-D445 PolarHBondContact NZ-OD2 3.41Å; K441-D445 PolarHBondContact O-N 2.85Å; K441-P487 PolarHBondContact N-O 3.41Å; K441-P487 VanDerWaalsContact N-O 3.17Å
442E97.6Very high97.4Very high69 Ų6932.4 Ų32.432%0.32217%0.168SC..Hα-helixtrans-64.2-35.3177.4-71.7166.4125.300111.8M438 T439 D445 Y446M438-E442 HydrophobicContact CB-CB 3.97Å; M438-E442 HydrophobicContact CG-CB 4.37Å; M438-E442 HydrophobicContact SD-CB 4.45Å; T439-E442 PolarHBondContact N-OE2 2.78Å; T439-E442 WeakPolarHBondContact O-CB 3.44Å; T439-E442 PolarHBondContact O-N 3.38Å; T439-E442 WeakPolarHBondContact OG1-CG 3.43Å; T439-E442 PolarHBondContact OG1-N 3.1Å; T439-E442 PolarHBondContact OG1-OE2 3.02Å; E442-D445 PolarHBondContact O-N 2.84Å; E442-Y446 VanDerWaalsContact O-CB 3.27Å; E442-Y446 WeakPolarHBondContact O-CB 3.4Å; E442-Y446 PolarHBondContact O-N 3.49Å
443V98.1Very high97.2Very high0 Ų032.8 Ų32.80%017%0.169CC..Hα-helixtrans-61-47.1173172.70000111.1F401 M438 T439 G440 K441 Y446 L447 Y491F401-V443 HydrophobicContact CE1-CG1 4.08Å; F401-V443 HydrophobicContact CE1-CG2 3.98Å; F401-V443 HydrophobicContact CE2-CG1 4.4Å; F401-V443 HydrophobicContact CZ-CB 4.39Å; F401-V443 HydrophobicContact CZ-CG1 3.71Å; F401-V443 HydrophobicContact CZ-CG2 3.92Å; M438-V443 HydrophobicContact CB-CG2 3.96Å; M438-V443 HydrophobicContact CE-CG2 4.25Å; T439-V443 WeakPolarHBondContact O-CG2 3.29Å; T439-V443 PolarHBondContact O-N 3.16Å; G440-V443 PolarHBondContact O-N 3.14Å; K441-V443 VanDerWaalsContact C-N 3.28Å; K441-V443 PolarHBondContact O-N 3Å; V443-Y446 PolarHBondContact O-N 3.01Å; V443-L447 HydrophobicContact CG1-CD1 3.69Å; V443-L447 HydrophobicContact CG1-CG 4.32Å; V443-L447 WeakPolarHBondContact O-CB 3.45Å; V443-L447 WeakPolarHBondContact O-CG 3.39Å; V443-L447 PolarHBondContact O-N 2.92Å; V443-Y491 HydrophobicContact CG2-CD2 4.21Å; V443-Y491 HydrophobicContact CG2-CG 4.35Å
444I97.9Very high96.6Very high57 Ų5738.3 Ų38.329%0.29219%0.193SC..Hα-helixtrans-58.8-48.9176.7-69.2158.1000110.2G440 K441 T448 L478 V485 P487G440-I444 WeakPolarHBondContact O-CD1 3.45Å; G440-I444 VanDerWaalsContact O-CG1 3.25Å; G440-I444 WeakPolarHBondContact O-CG1 3.34Å; G440-I444 PolarHBondContact O-N 2.92Å; K441-I444 PolarHBondContact O-N 3.08Å; I444-T448 VanDerWaalsContact O-CB 3.25Å; I444-T448 WeakPolarHBondContact O-CB 3.44Å; I444-T448 PolarHBondContact O-N 3.43Å; I444-T448 PolarHBondContact O-OG1 3.01Å; I444-L478 HydrophobicContact CB-CD2 4.4Å; I444-L478 HydrophobicContact CG1-CD2 3.87Å; I444-V485 HydrophobicContact CD1-CG1 4.17Å; I444-V485 HydrophobicContact CG1-CB 4.44Å; I444-V485 HydrophobicContact CG1-CG1 4.06Å; I444-P487 HydrophobicContact CD1-CG 4.4Å
445D97.1Very high96.2Very high84 Ų8441.5 Ų41.545%0.44921%0.214SC..Hα-helixtrans-63.2-43.9-178.4-66.2-21.8000110.8K441 E442 A449K441-D445 IonicContact NZ-OD1 3.75Å; K441-D445 PolarHBondContact NZ-OD1 3.32Å; K441-D445 IonicContact NZ-OD2 2.74Å; K441-D445 PolarHBondContact NZ-OD2 3.41Å; K441-D445 PolarHBondContact O-N 2.85Å; E442-D445 PolarHBondContact O-N 2.84Å; D445-A449 PolarHBondContact O-N 3.42Å
446Y98.1Very high95.7Very high9 Ų943.3 Ų43.34%0.03523%0.226CC..Hα-helixtrans-64.3-52.5178.5-175-86.9000112.7V403 E442 V443 T448 A449 V450 M493 P507 L509V403-Y446 HydrophobicContact CG2-CE1 4.49Å; E442-Y446 VanDerWaalsContact O-CB 3.27Å; E442-Y446 WeakPolarHBondContact O-CB 3.4Å; E442-Y446 PolarHBondContact O-N 3.49Å; V443-Y446 PolarHBondContact O-N 3.01Å; Y446-T448 VanDerWaalsContact C-N 3.29Å; Y446-T448 PolarHBondContact O-N 3.01Å; Y446-A449 PolarHBondContact O-N 3.15Å; Y446-V450 HydrophobicContact CD1-CG2 4.01Å; Y446-V450 HydrophobicContact CE1-CG2 3.58Å; Y446-V450 WeakPolarHBondContact O-CG2 3.44Å; Y446-V450 PolarHBondContact O-N 3.15Å; Y446-M493 HydrophobicContact CD1-CE 4.13Å; Y446-M493 HydrophobicContact CD1-SD 3.77Å; Y446-M493 HydrophobicContact CE1-CE 3.54Å; Y446-M493 HydrophobicContact CE1-SD 3.48Å; Y446-M493 WeakPolarHBondContact CE1-SD 3.25Å; Y446-M493 HydrophobicContact CE2-CE 4.06Å; Y446-P507 HydrophobicContact CD2-CB 3.76Å; Y446-P507 HydrophobicContact CD2-CG 3.88Å; Y446-P507 HydrophobicContact CE2-CB 3.85Å; Y446-P507 HydrophobicContact CE2-CG 4Å; Y446-P507 WeakPolarHBondContact CE2-O 3.35Å; Y446-L509 HydrophobicContact CD2-CD2 3.78Å; Y446-L509 HydrophobicContact CE2-CD1 4.01Å; Y446-L509 HydrophobicContact CE2-CD2 3.63Å; Y446-L509 HydrophobicContact CE2-CG 3.87Å
447L98.3Very high95.2Very high0 Ų043.3 Ų43.30%023%0.227CC..Hα-helixtrans-65.3-34.9-178.7-71.3175.4000111.4F401 V403 V443 A449 V450 A451 F463 V466 L475 L478 I480F401-L447 HydrophobicContact CE2-CD1 4.11Å; F401-L447 HydrophobicContact CE2-CD2 4.02Å; F401-L447 HydrophobicContact CE2-CG 4.24Å; V403-L447 HydrophobicContact CG2-CD2 3.85Å; V443-L447 HydrophobicContact CG1-CD1 3.69Å; V443-L447 HydrophobicContact CG1-CG 4.32Å; V443-L447 WeakPolarHBondContact O-CB 3.45Å; V443-L447 WeakPolarHBondContact O-CG 3.39Å; V443-L447 PolarHBondContact O-N 2.92Å; L447-A449 VanDerWaalsContact C-N 3.34Å; L447-A449 PolarHBondContact O-N 3.4Å; L447-V450 PolarHBondContact O-N 3.39Å; L447-A451 WeakPolarHBondContact O-CB 3.21Å; L447-A451 PolarHBondContact O-N 2.88Å; L447-F463 HydrophobicContact CD2-CD1 4.19Å; L447-F463 HydrophobicContact CD2-CE1 3.74Å; L447-V466 HydrophobicContact CD1-CG1 3.97Å; L447-V466 HydrophobicContact CD1-CG2 4.34Å; L447-V466 HydrophobicContact CD2-CG1 4.42Å; L447-V466 HydrophobicContact CD2-CG2 4.38Å; L447-L475 HydrophobicContact CB-CD1 3.75Å; L447-L478 HydrophobicContact CD1-CD1 3.84Å; L447-L478 HydrophobicContact CD1-CD2 4.22Å; L447-I480 HydrophobicContact CD1-CD1 4.16Å
448T97.5Very high95Very high34 Ų3441.2 Ų41.221%0.20922%0.217CC..Hα-helixtrans-60.8-45.5174.7-600000110.9I444 Y446 Q452 G473I444-T448 VanDerWaalsContact O-CB 3.25Å; I444-T448 WeakPolarHBondContact O-CB 3.44Å; I444-T448 PolarHBondContact O-N 3.43Å; I444-T448 PolarHBondContact O-OG1 3.01Å; Y446-T448 VanDerWaalsContact C-N 3.29Å; Y446-T448 PolarHBondContact O-N 3.01Å; T448-Q452 WeakPolarHBondContact O-CG 3.39Å; T448-Q452 PolarHBondContact O-NE2 2.97Å; T448-G473 WeakPolarHBondContact CG2-O 3.36Å
449A96.7Very high94.8Very high41 Ų4141.1 Ų41.134%0.33922%0.217SC..Hα-helixtrans-64.7-47.8178.300000112.2D445 Y446 L447 A451 Q452 P507D445-A449 PolarHBondContact O-N 3.42Å; Y446-A449 PolarHBondContact O-N 3.15Å; L447-A449 VanDerWaalsContact C-N 3.34Å; L447-A449 PolarHBondContact O-N 3.4Å; A449-A451 VanDerWaalsContact C-N 3.32Å; A449-A451 PolarHBondContact O-N 3.38Å; A449-Q452 WeakPolarHBondContact O-CB 3.39Å; A449-Q452 PolarHBondContact O-N 2.85Å; A449-Q452 VanDerWaalsContact O-N 3.14Å; A449-P507 HydrophobicContact CB-CG 3.77Å
450V96.5Very high94.7Very high0 Ų038.9 Ų38.90%020%0.202CC..Hα-helixtrans-66-34.5-179.3172.30000112.1V403 Y446 L447 Q452 M453 P461 F463 Y506 P507V403-V450 HydrophobicContact CG1-CG1 3.93Å; Y446-V450 HydrophobicContact CD1-CG2 4.01Å; Y446-V450 HydrophobicContact CE1-CG2 3.58Å; Y446-V450 WeakPolarHBondContact O-CG2 3.44Å; Y446-V450 PolarHBondContact O-N 3.15Å; L447-V450 PolarHBondContact O-N 3.39Å; V450-Q452 PolarHBondContact O-N 2.88Å; V450-Q452 VanDerWaalsContact O-N 3.17Å; V450-M453 WeakPolarHBondContact O-CB 3.39Å; V450-M453 VanDerWaalsContact O-CG 3.28Å; V450-M453 WeakPolarHBondContact O-CG 3.44Å; V450-M453 PolarHBondContact O-N 3.3Å; V450-M453 VanDerWaalsContact O-N 3.16Å; V450-P461 HydrophobicContact CG1-CB 3.38Å; V450-P461 HydrophobicContact CG1-CG 4.01Å; V450-F463 HydrophobicContact CG1-CE1 4.33Å; V450-F463 HydrophobicContact CG1-CZ 4.24Å; V450-Y506 HydrophobicContact CB-CE1 4.37Å; V450-Y506 HydrophobicContact CG1-CD1 4.23Å; V450-Y506 HydrophobicContact CG1-CE1 3.54Å; V450-Y506 HydrophobicContact CG2-CD1 3.66Å; V450-Y506 HydrophobicContact CG2-CE1 3.84Å; V450-Y506 HydrophobicContact CG2-CG 4.24Å; V450-P507 HydrophobicContact CG2-CG 4.44Å
451A95.5Very high94.7Very high2 Ų238.9 Ų38.92%0.01720%0.202CC..THydrogen-bonded Turntrans-67.8-11.1176.100000114.2L447 A449 F468 L475 W549L447-A451 WeakPolarHBondContact O-CB 3.21Å; L447-A451 PolarHBondContact O-N 2.88Å; A449-A451 VanDerWaalsContact C-N 3.32Å; A449-A451 PolarHBondContact O-N 3.38Å; A451-F468 HydrophobicContact CB-CE2 4.24Å; A451-F468 HydrophobicContact CB-CZ 3.9Å; A451-L475 HydrophobicContact CB-CD2 3.72Å; A451-W549 PolarHBondContact O-NE1 2.8Å
452Q92.6Very high94.7Very high96 Ų9633.4 Ų33.445%0.44918%0.179SC..THydrogen-bonded Turntrans-83-8.8173.7-59.2-48.4-6600113.6T448 A449 V450 K454T448-Q452 WeakPolarHBondContact O-CG 3.39Å; T448-Q452 PolarHBondContact O-NE2 2.97Å; A449-Q452 WeakPolarHBondContact O-CB 3.39Å; A449-Q452 PolarHBondContact O-N 2.85Å; A449-Q452 VanDerWaalsContact O-N 3.14Å; V450-Q452 PolarHBondContact O-N 2.88Å; V450-Q452 VanDerWaalsContact O-N 3.17Å; Q452-K454 PolarHBondContact O-N 3.32Å
453M91.2Very high94.8Very high31 Ų3130.3 Ų30.315%0.15316%0.164CC..PPolyproline II helixtrans-64.7125.4175.7-57.7-55.3173.800109.2V450 A459 G505 Y506V450-M453 WeakPolarHBondContact O-CB 3.39Å; V450-M453 VanDerWaalsContact O-CG 3.28Å; V450-M453 WeakPolarHBondContact O-CG 3.44Å; V450-M453 PolarHBondContact O-N 3.3Å; V450-M453 VanDerWaalsContact O-N 3.16Å; M453-A459 HydrophobicContact CB-CB 4.22Å; M453-A459 VanDerWaalsContact CB-O 3.27Å; M453-A459 WeakPolarHBondContact CB-O 3.5Å; M453-A459 HydrophobicContact CG-CB 4.21Å; M453-A459 WeakPolarHBondContact CG-O 3.17Å; M453-A459 HydrophobicContact SD-CB 4.25Å; M453-G505 VanDerWaalsContact CE-O 3.32Å; M453-G505 WeakPolarHBondContact CE-O 3.49Å; M453-Y506 HydrophobicContact CE-CD2 4.18Å; M453-Y506 HydrophobicContact CG-CE2 4.27Å
454K86.4Confident94.8Very high116 Ų11630.7 Ų30.750%0.50417%0.167SC..PPolyproline II helixtrans-75.8150.4-175-63.4-178.7178.2176.80110.9S228 Q452S228-K454 WeakPolarHBondContact OG-CB 3.16Å; S228-K454 WeakPolarHBondContact OG-CG 3.2Å; S228-K454 PolarHBondContact OG-N 2.88Å; Q452-K454 PolarHBondContact O-N 3.32Å
455P89.3Confident94.8Very high67 Ų6731.4 Ų31.444%0.43517%0.172SC..SBendtrans-54.5166.5163.9-25.135.5000112.4R379 F380 S457 Y460R379-P455 CarbonylContact O-C 3.59Å; R379-P455 WeakPolarHBondContact O-CA 3.49Å; F380-P455 HydrophobicContact CD1-CB 3.9Å; F380-P455 HydrophobicContact CE1-CB 4.46Å; P455-S457 VanDerWaalsContact C-N 3.26Å; P455-Y460 HydrophobicContact CB-CD2 4.5Å; P455-Y460 HydrophobicContact CG-CD2 4.3Å; P455-Y460 HydrophobicContact CG-CE2 4.46Å
456D87.7Confident94.9Very high81 Ų8127.8 Ų27.843%0.43315%0.153SC..SBendtrans64.231.3-175.7-158.117.4000113.5N229 R379 F380N229-D456 PolarHBondContact ND2-O 3.42Å; R379-D456 PolarHBondContact O-N 2.77Å; F380-D456 HydrophobicContact CE1-CB 3.56Å; F380-D456 HydrophobicContact CE2-CB 4.44Å; F380-D456 HydrophobicContact CZ-CB 3.49Å; F380-D456 VanDerWaalsContact CZ-CB 3.49Å; F380-D456 VanDerWaalsContact CZ-OD1 3.28Å; F380-D456 WeakPolarHBondContact CZ-OD1 3.49Å
457S89.5Confident94.9Very high1 Ų128.5 Ų28.51%0.00716%0.159CC..SBendtrans-140.8149.3174.2-172.40000110.4N229 R379 P455 A459 Y460N229-S457 PolarHBondContact OD1-OG 3.14Å; R379-S457 WeakPolarHBondContact CB-O 3.48Å; R379-S457 WeakPolarHBondContact CG-O 3.29Å; P455-S457 VanDerWaalsContact C-N 3.26Å; S457-A459 PolarHBondContact O-N 3.43Å; S457-A459 PolarHBondContact OG-N 3.16Å; S457-Y460 WeakPolarHBondContact O-CB 3.44Å; S457-Y460 PolarHBondContact O-N 2.98Å; S457-Y460 VanDerWaalsContact O-N 3.1Å
458G92.9Very high94.9Very high8 Ų828.7 Ų28.78%0.08216%0.16CC..THydrogen-bonded Turntrans-54.9-29.9169.200000112.1S405 G406 G407 Y460S405-G458 WeakPolarHBondContact CB-O 3.33Å; G406-G458 PolarHBondContact N-O 3.04Å; G406-G458 VanDerWaalsContact N-O 3.15Å; G407-G458 PolarHBondContact N-O 3.39Å; G458-Y460 PolarHBondContact O-N 2.97Å
459A95.1Very high94.8Very high1 Ų129 Ų291%0.00816%0.161CC..THydrogen-bonded Turntrans-69.2-8.7178.800000115.1M453 S457 D504 Y506M453-A459 HydrophobicContact CB-CB 4.22Å; M453-A459 VanDerWaalsContact CB-O 3.27Å; M453-A459 WeakPolarHBondContact CB-O 3.5Å; M453-A459 HydrophobicContact CG-CB 4.21Å; M453-A459 WeakPolarHBondContact CG-O 3.17Å; M453-A459 HydrophobicContact SD-CB 4.25Å; S457-A459 PolarHBondContact O-N 3.43Å; S457-A459 PolarHBondContact OG-N 3.16Å; A459-D504 HydrophobicContact CB-CB 3.77Å; A459-Y506 WeakPolarHBondContact O-CE2 3.27Å; A459-Y506 PolarHBondContact O-OH 3.34Å
460Y95.9Very high94.8Very high5 Ų527.2 Ų27.22%0.0215%0.147CC..PPolyproline II helixtrans-57.8129.5178.7174.4-89.9000110.3V378 R379 F380 V381 Q382 G406 P455 S457 G458 W549V378-Y460 VanDerWaalsContact O-CD1 3.26Å; V378-Y460 WeakPolarHBondContact O-CD1 3.39Å; R379-Y460 WeakPolarHBondContact O-CB 3.35Å; F380-Y460 WeakPolarHBondContact O-CE2 3.19Å; F380-Y460 PolarHBondContact O-OH 2.78Å; V381-Y460 WeakPolarHBondContact CA-OH 3.33Å; V381-Y460 WeakPolarHBondContact O-CE1 3.5Å; Q382-Y460 PolarHBondContact N-OH 3.04Å; Q382-Y460 PolarHBondContact NE2-OH 3.11Å; G406-Y460 PolarHBondContact N-O 2.94Å; P455-Y460 HydrophobicContact CB-CD2 4.5Å; P455-Y460 HydrophobicContact CG-CD2 4.3Å; P455-Y460 HydrophobicContact CG-CE2 4.46Å; S457-Y460 WeakPolarHBondContact O-CB 3.44Å; S457-Y460 PolarHBondContact O-N 2.98Å; S457-Y460 VanDerWaalsContact O-N 3.1Å; G458-Y460 PolarHBondContact O-N 2.97Å; Y460-W549 AromaticContact CE2-CH2 3.95Å; Y460-W549 HydrophobicContact CE2-CH2 3.95Å; Y460-W549 HydrophobicContact CE2-CZ2 4.22Å; Y460-W549 HydrophobicContact CE2-CZ3 4.31Å; Y460-W549 AromaticContact CZ-CH2 3.87Å; Y460-W549 WeakPolarHBondContact OH-CH2 3.44Å; Y460-W549 WeakPolarHBondContact OH-CZ3 3.37Å
461P97.6Very high94.7Very high0 Ų031.7 Ų31.70%017%0.166CC..EExtended strand (participates in β ladder)trans-85.3133.3-169.232.9-37.1000112.8Q382 V403 V450 F463 Y506 W549Q382-P461 PolarHBondContact NE2-O 3.09Å; V403-P461 HydrophobicContact CG1-CB 4.45Å; V450-P461 HydrophobicContact CG1-CB 3.38Å; V450-P461 HydrophobicContact CG1-CG 4.01Å; P461-F463 HydrophobicContact CB-CD2 4.44Å; P461-F463 HydrophobicContact CB-CE1 4.11Å; P461-F463 HydrophobicContact CB-CE2 3.64Å; P461-F463 HydrophobicContact CB-CZ 3.44Å; P461-F463 VanDerWaalsContact CB-CZ 3.44Å; P461-F463 HydrophobicContact CG-CE2 3.5Å; P461-F463 HydrophobicContact CG-CZ 3.52Å; P461-Y506 VanDerWaalsContact CA-OH 3.29Å; P461-Y506 WeakPolarHBondContact CA-OH 3.46Å; P461-Y506 WeakPolarHBondContact CB-OH 3.39Å; P461-W549 HydrophobicContact CG-CZ2 4.23Å
462Q98.3Very high94.5Very high0 Ų038.3 Ų38.30%020%0.202CC..EExtended strand (participates in β ladder)trans-97.1140.4165.2-61.9-67.6-37.200109.1V378 V381 T383 L390 V403 M404 I409V378-Q462 PolarHBondContact O-NE2 2.85Å; V381-Q462 PolarHBondContact O-NE2 3.17Å; T383-Q462 VanDerWaalsContact N-OE1 3.07Å; L390-Q462 VanDerWaalsContact CD1-C 3.5Å; L390-Q462 HydrophobicContact CD1-CB 4Å; L390-Q462 WeakPolarHBondContact CD1-O 3.3Å; V403-Q462 WeakPolarHBondContact CA-O 3.45Å; M404-Q462 HydrophobicContact CG-CB 4.04Å; M404-Q462 PolarHBondContact N-O 3.48Å; M404-Q462 VanDerWaalsContact N-O 3.16Å; M404-Q462 PolarHBondContact O-N 3.08Å; I409-Q462 HydrophobicContact CD1-CG 3.98Å
463F98.4Very high94.4Very high3 Ų335.5 Ų35.51%0.01320%0.198CC..EExtended strand (participates in β ladder)trans-129.1147.3-175.1-59.7-78.9000113L390 V403 L447 V450 P461 V466 F468 V547 W549L390-F463 VanDerWaalsContact CD1-C 3.44Å; V403-F463 HydrophobicContact CB-CD1 4.41Å; V403-F463 HydrophobicContact CG1-CD1 3.92Å; V403-F463 HydrophobicContact CG1-CE1 3.74Å; V403-F463 HydrophobicContact CG2-CD1 3.85Å; V403-F463 HydrophobicContact CG2-CE1 4.09Å; L447-F463 HydrophobicContact CD2-CD1 4.19Å; L447-F463 HydrophobicContact CD2-CE1 3.74Å; V450-F463 HydrophobicContact CG1-CE1 4.33Å; V450-F463 HydrophobicContact CG1-CZ 4.24Å; P461-F463 HydrophobicContact CB-CD2 4.44Å; P461-F463 HydrophobicContact CB-CE1 4.11Å; P461-F463 HydrophobicContact CB-CE2 3.64Å; P461-F463 HydrophobicContact CB-CZ 3.44Å; P461-F463 VanDerWaalsContact CB-CZ 3.44Å; P461-F463 HydrophobicContact CG-CE2 3.5Å; P461-F463 HydrophobicContact CG-CZ 3.52Å; F463-V466 HydrophobicContact CB-CB 4.07Å; F463-V466 HydrophobicContact CB-CG2 4.37Å; F463-V466 HydrophobicContact CD1-CB 4.22Å; F463-V466 HydrophobicContact CD1-CG1 4.35Å; F463-V466 HydrophobicContact CD1-CG2 4.14Å; F463-V466 HydrophobicContact CG-CB 4.36Å; F463-F468 HydrophobicContact CD2-CE1 4.46Å; F463-F468 HydrophobicContact CE1-CE1 4.36Å; F463-F468 AromaticContact CE2-CE1 3.98Å; F463-F468 HydrophobicContact CE2-CE1 3.98Å; F463-F468 AromaticContact CE2-CZ 3.84Å; F463-F468 HydrophobicContact CE2-CZ 3.84Å; F463-F468 AromaticContact CZ-CE1 3.93Å; F463-F468 HydrophobicContact CZ-CE1 3.93Å; F463-F468 HydrophobicContact CZ-CZ 4.01Å; F463-V547 HydrophobicContact CD2-CG1 3.98Å; F463-V547 HydrophobicContact CD2-CG2 4.31Å; F463-V547 HydrophobicContact CE2-CG1 4.48Å; F463-V547 HydrophobicContact CG-CG1 4.46Å; F463-W549 HydrophobicContact CE2-CH2 4.2Å; F463-W549 HydrophobicContact CE2-CZ2 4.24Å
464A98.3Very high94.5Very high8 Ų840.8 Ų40.87%0.06622%0.22CC..EExtended strand (participates in β ladder)trans-131.1139.9164.500000110.9L390 M394 F401 A402 V466L390-A464 HydrophobicContact CB-CB 3.55Å; L390-A464 HydrophobicContact CD1-CB 4.16Å; M394-A464 HydrophobicContact CE-CB 3.43Å; M394-A464 VanDerWaalsContact CE-CB 3.43Å; M394-A464 HydrophobicContact SD-CB 4.24Å; F401-A464 WeakPolarHBondContact CA-O 3.4Å; F401-A464 WeakPolarHBondContact CB-O 3.38Å; A402-A464 PolarHBondContact N-O 3.26Å; A402-A464 PolarHBondContact O-N 3.19Å; A464-V466 PolarHBondContact O-N 3.18Å
465N98.2Very high95Very high73 Ų7336.5 Ų36.539%0.3920%0.203SC..SBendtrans58.416.9-174.1-66.4-15000116.1M394 D400 F401 I480 K481M394-N465 HydrophobicContact SD-CB 4.39Å; M394-N465 PolarHBondContact SD-ND2 2.95Å; D400-N465 VanDerWaalsContact O-CB 3.26Å; D400-N465 WeakPolarHBondContact O-CB 3.43Å; D400-N465 PolarHBondContact O-ND2 2.89Å; F401-N465 HydrophobicContact CB-CB 4.16Å; N465-I480 CarbonylContact O-C 3.55Å; N465-I480 VanDerWaalsContact O-CA 3.31Å; N465-I480 WeakPolarHBondContact O-CA 3.43Å; N465-K481 HydrophobicContact CB-CG 3.98Å; N465-K481 PolarHBondContact O-N 3.35Å
466V98.2Very high95.4Very high7 Ų737 Ų374%0.04220%0.202CC..EExtended strand (participates in β ladder)trans-109.9136.6175.5-177.90000109.5F401 L447 F463 A464 F468 L478 I480F401-V466 HydrophobicContact CB-CG2 3.88Å; F401-V466 HydrophobicContact CD2-CG2 3.64Å; F401-V466 HydrophobicContact CG-CG2 4.12Å; L447-V466 HydrophobicContact CD1-CG1 3.97Å; L447-V466 HydrophobicContact CD1-CG2 4.34Å; L447-V466 HydrophobicContact CD2-CG1 4.42Å; L447-V466 HydrophobicContact CD2-CG2 4.38Å; F463-V466 HydrophobicContact CB-CB 4.07Å; F463-V466 HydrophobicContact CB-CG2 4.37Å; F463-V466 HydrophobicContact CD1-CB 4.22Å; F463-V466 HydrophobicContact CD1-CG1 4.35Å; F463-V466 HydrophobicContact CD1-CG2 4.14Å; F463-V466 HydrophobicContact CG-CB 4.36Å; A464-V466 PolarHBondContact O-N 3.18Å; V466-F468 HydrophobicContact CG1-CD1 3.67Å; V466-F468 HydrophobicContact CG1-CE1 3.92Å; V466-L478 HydrophobicContact CG1-CD1 4.02Å; V466-I480 HydrophobicContact CB-CD1 4.45Å; V466-I480 HydrophobicContact CG2-CD1 3.81Å
467S98.3Very high95.8Very high24 Ų2437.8 Ų37.817%0.16821%0.206CC..EExtended strand (participates in β ladder)trans-135.5141.216769.90000111.5L478 K479 E546S467-L478 WeakPolarHBondContact O-CA 3.48Å; S467-K479 PolarHBondContact N-O 2.86Å; S467-K479 VanDerWaalsContact N-O 3.11Å; S467-K479 PolarHBondContact O-N 3.21Å; S467-K479 WeakPolarHBondContact OG-CB 3.47Å; S467-E546 CarbonylContact C-O 3.56Å; S467-E546 WeakPolarHBondContact CA-O 3.49Å; S467-E546 WeakPolarHBondContact CB-O 3.45Å
468F98Very high96.2Very high5 Ų538.7 Ų38.72%0.02221%0.211CC..EExtended strand (participates in β ladder)trans-164.9167.6176.959.2-107.3000112.5A451 F463 V466 A470 L475 N476 L478 E546 V547 S548 W549A451-F468 HydrophobicContact CB-CE2 4.24Å; A451-F468 HydrophobicContact CB-CZ 3.9Å; F463-F468 HydrophobicContact CD2-CE1 4.46Å; F463-F468 HydrophobicContact CE1-CE1 4.36Å; F463-F468 AromaticContact CE2-CE1 3.98Å; F463-F468 HydrophobicContact CE2-CE1 3.98Å; F463-F468 AromaticContact CE2-CZ 3.84Å; F463-F468 HydrophobicContact CE2-CZ 3.84Å; F463-F468 AromaticContact CZ-CE1 3.93Å; F463-F468 HydrophobicContact CZ-CE1 3.93Å; F463-F468 HydrophobicContact CZ-CZ 4.01Å; V466-F468 HydrophobicContact CG1-CD1 3.67Å; V466-F468 HydrophobicContact CG1-CE1 3.92Å; F468-A470 HydrophobicContact CD2-CB 3.98Å; F468-A470 HydrophobicContact CE2-CB 3.79Å; F468-L475 HydrophobicContact CB-CB 4.31Å; F468-L475 HydrophobicContact CB-CD2 4.43Å; F468-L475 HydrophobicContact CD1-CD1 4.09Å; F468-L475 HydrophobicContact CD1-CD2 4.36Å; F468-L475 HydrophobicContact CD2-CD2 3.64Å; F468-L475 HydrophobicContact CE1-CD1 4.47Å; F468-L475 HydrophobicContact CE2-CD2 3.9Å; F468-L475 HydrophobicContact CG-CD1 4.26Å; F468-L475 HydrophobicContact CG-CD2 3.89Å; F468-L475 HydrophobicContact CG-CG 4.49Å; F468-L475 HydrophobicContact CZ-CD2 4.36Å; F468-N476 WeakPolarHBondContact CA-O 3.19Å; F468-L478 HydrophobicContact CB-CB 4.5Å; F468-L478 HydrophobicContact CB-CD1 4.02Å; F468-L478 HydrophobicContact CD1-CD1 4.02Å; F468-L478 HydrophobicContact CG-CD1 4.49Å; F468-E546 PolarHBondContact N-O 2.85Å; F468-V547 HydrophobicContact CD1-CG1 3.9Å; F468-V547 HydrophobicContact CD2-CB 4.47Å; F468-V547 HydrophobicContact CE1-CB 4.22Å; F468-V547 HydrophobicContact CE1-CG1 3.56Å; F468-V547 HydrophobicContact CE2-CB 4.03Å; F468-V547 HydrophobicContact CE2-CG1 4.26Å; F468-V547 HydrophobicContact CG-CG1 4.37Å; F468-V547 HydrophobicContact CZ-CB 3.89Å; F468-V547 HydrophobicContact CZ-CG1 3.77Å; F468-V547 WeakPolarHBondContact O-CA 3.29Å; F468-S548 PolarHBondContact O-N 3.1Å; F468-S548 VanDerWaalsContact O-N 3.12Å; F468-W549 HydrophobicContact CE2-CZ2 4.39Å; F468-W549 HydrophobicContact CZ-CZ2 4.18Å
469V97.3Very high96.4Very high39 Ų3940.7 Ų40.724%0.23622%0.217CC..EExtended strand (participates in β ladder)trans-114.5109162.5-177.80000109.2N476 Q550V469-N476 HydrophobicContact CB-CB 4.37Å; V469-N476 PolarHBondContact N-O 2.75Å; V469-N476 PolarHBondContact O-N 3.2Å; V469-N476 PolarHBondContact O-ND2 2.93Å; V469-Q550 VanDerWaalsContact CG1-CD 3.42Å; V469-Q550 HydrophobicContact CG1-CG 3.81Å; V469-Q550 VanDerWaalsContact CG1-NE2 3.34Å
470A95.6Very high96.6Very high5 Ų541 Ų414%0.04122%0.218CC..EExtended strand (participates in β ladder)trans-82.2123.3176.400000109.6F468 K474 L475 S548 W549 Q550F468-A470 HydrophobicContact CD2-CB 3.98Å; F468-A470 HydrophobicContact CE2-CB 3.79Å; A470-K474 WeakPolarHBondContact CA-O 3.42Å; A470-L475 HydrophobicContact CB-CD2 3.73Å; A470-S548 PolarHBondContact N-O 2.82Å; A470-W549 HydrophobicContact CB-CG 4.24Å; A470-Q550 PolarHBondContact O-N 3.2Å
471K94.4Very high96.6Very high93 Ų9346.1 Ų46.140%0.40424%0.241SC..EExtended strand (participates in β ladder)trans-153.1135.9179.9-174.6175.9178.3172.10110.3G473 K474 Q550K471-G473 PolarHBondContact O-N 3.46Å; K471-K474 PolarHBondContact N-O 2.84Å; K471-K474 PolarHBondContact O-N 3.19Å; K471-Q550 HydrophobicContact CB-CB 4.38Å; K471-Q550 HydrophobicContact CD-CB 4.47Å; K471-Q550 HydrophobicContact CG-CB 4.42Å
472D91.1Very high96.6Very high142 Ų14248.4 Ų48.476%0.75926%0.264SS*.THydrogen-bonded Turntrans51.240.2177.1-56.7-45000113.3K474D472-K474 VanDerWaalsContact C-N 3.28Å; D472-K474 PolarHBondContact O-N 3.5Å
473G90.4Very high96.6Very high36 Ų3654.7 Ų54.737%0.37129%0.294SS..THydrogen-bonded Turntrans72.912.1-179.300000115.3T448 K471T448-G473 WeakPolarHBondContact CG2-O 3.36Å; K471-G473 PolarHBondContact O-N 3.46Å
474K94Very high96.6Very high143 Ų14358.5 Ų58.562%0.62232%0.318SS*.EExtended strand (participates in β ladder)trans-124.9154.1-179.9-63.8179.5-177.3175.70111.7A470 K471 D472A470-K474 WeakPolarHBondContact CA-O 3.42Å; K471-K474 PolarHBondContact N-O 2.84Å; K471-K474 PolarHBondContact O-N 3.19Å; D472-K474 VanDerWaalsContact C-N 3.28Å; D472-K474 PolarHBondContact O-N 3.5Å
475L96.7Very high96.5Very high25 Ų2559 Ų5913%0.13132%0.321CS..EExtended strand (participates in β ladder)trans-98.7120.9171.5-58.1-171.1000110.6L447 A451 F468 A470 L478L447-L475 HydrophobicContact CB-CD1 3.75Å; A451-L475 HydrophobicContact CB-CD2 3.72Å; F468-L475 HydrophobicContact CB-CB 4.31Å; F468-L475 HydrophobicContact CB-CD2 4.43Å; F468-L475 HydrophobicContact CD1-CD1 4.09Å; F468-L475 HydrophobicContact CD1-CD2 4.36Å; F468-L475 HydrophobicContact CD2-CD2 3.64Å; F468-L475 HydrophobicContact CE1-CD1 4.47Å; F468-L475 HydrophobicContact CE2-CD2 3.9Å; F468-L475 HydrophobicContact CG-CD1 4.26Å; F468-L475 HydrophobicContact CG-CD2 3.89Å; F468-L475 HydrophobicContact CG-CG 4.49Å; F468-L475 HydrophobicContact CZ-CD2 4.36Å; A470-L475 HydrophobicContact CB-CD2 3.73Å; L475-L478 HydrophobicContact CB-CB 4.39Å; L475-L478 HydrophobicContact CD1-CD1 4.19Å; L475-L478 HydrophobicContact CD1-CD2 4.2Å
476N96.7Very high96.5Very high78 Ų7859.5 Ų59.542%0.41732%0.323SS..EExtended strand (participates in β ladder)trans-101.9149.1173.2-54.8-74.8000109.9F468 V469 L478F468-N476 WeakPolarHBondContact CA-O 3.19Å; V469-N476 HydrophobicContact CB-CB 4.37Å; V469-N476 PolarHBondContact N-O 2.75Å; V469-N476 PolarHBondContact O-N 3.2Å; V469-N476 PolarHBondContact O-ND2 2.93Å; N476-L478 PolarHBondContact O-N 3.27Å
477D96.4Very high96.4Very high98 Ų9862.7 Ų62.752%0.52435%0.345SS..EExtended strand (participates in β ladder)trans5138.5-178.8-163.938.4000113.6K479D477-K479 PolarHBondContact O-N 2.9Å; D477-K479 WeakPolarHBondContact OD1-CE 2.97Å; D477-K479 IonicContact OD1-NZ 3.98Å; D477-K479 PolarHBondContact OD1-NZ 3.4Å; D477-K479 IonicContact OD2-NZ 3.46Å; D477-K479 PolarHBondContact OD2-NZ 3.42Å
478L98.1Very high96.3Very high20 Ų2065.7 Ų65.711%0.10537%0.37CS..EExtended strand (participates in β ladder)trans-67.1120.1-179.7178.662.2000110.8I444 L447 V466 S467 F468 L475 N476 V485I444-L478 HydrophobicContact CB-CD2 4.4Å; I444-L478 HydrophobicContact CG1-CD2 3.87Å; L447-L478 HydrophobicContact CD1-CD1 3.84Å; L447-L478 HydrophobicContact CD1-CD2 4.22Å; V466-L478 HydrophobicContact CG1-CD1 4.02Å; S467-L478 WeakPolarHBondContact O-CA 3.48Å; F468-L478 HydrophobicContact CB-CB 4.5Å; F468-L478 HydrophobicContact CB-CD1 4.02Å; F468-L478 HydrophobicContact CD1-CD1 4.02Å; F468-L478 HydrophobicContact CG-CD1 4.49Å; L475-L478 HydrophobicContact CB-CB 4.39Å; L475-L478 HydrophobicContact CD1-CD1 4.19Å; L475-L478 HydrophobicContact CD1-CD2 4.2Å; N476-L478 PolarHBondContact O-N 3.27Å; L478-V485 HydrophobicContact CD2-CG2 4.15Å; L478-V485 HydrophobicContact CG-CG2 3.87Å; L478-V485 PolarHBondContact O-N 3.48Å
479K98.5Very high96.3Very high50 Ų5070.9 Ų70.922%0.21739%0.393CS..EExtended strand (participates in β ladder)trans-130.3149.8179.7-63.6158.6168.3153.60111.8S467 D477 G482 E483S467-K479 PolarHBondContact N-O 2.86Å; S467-K479 VanDerWaalsContact N-O 3.11Å; S467-K479 PolarHBondContact O-N 3.21Å; S467-K479 WeakPolarHBondContact OG-CB 3.47Å; D477-K479 PolarHBondContact O-N 2.9Å; D477-K479 WeakPolarHBondContact OD1-CE 2.97Å; D477-K479 IonicContact OD1-NZ 3.98Å; D477-K479 PolarHBondContact OD1-NZ 3.4Å; D477-K479 IonicContact OD2-NZ 3.46Å; D477-K479 PolarHBondContact OD2-NZ 3.42Å; K479-G482 WeakPolarHBondContact CD-O 3.49Å; K479-E483 CarbonylContact C-O 3.57Å; K479-E483 WeakPolarHBondContact CA-O 3.44Å; K479-E483 VanDerWaalsContact CB-O 3.27Å; K479-E483 WeakPolarHBondContact CB-O 3.48Å
480I98.4Very high96.4Very high6 Ų673 Ų733%0.03141%0.406CS..EExtended strand (participates in β ladder)trans-118.5124.9169.2-61.5-62.4000108D400 F401 L447 N465 V466 G482 E483 V485 Y491D400-I480 HydrophobicContact CB-CG2 3.98Å; F401-I480 HydrophobicContact CB-CD1 3.88Å; F401-I480 HydrophobicContact CB-CG2 4.17Å; F401-I480 HydrophobicContact CD1-CD1 3.82Å; F401-I480 HydrophobicContact CD1-CG1 4.35Å; F401-I480 HydrophobicContact CD1-CG2 4.14Å; F401-I480 HydrophobicContact CD2-CD1 4.01Å; F401-I480 HydrophobicContact CE1-CD1 4.34Å; F401-I480 HydrophobicContact CE2-CD1 4.47Å; F401-I480 HydrophobicContact CG-CD1 3.64Å; F401-I480 HydrophobicContact CG-CG2 4.48Å; L447-I480 HydrophobicContact CD1-CD1 4.16Å; N465-I480 CarbonylContact O-C 3.55Å; N465-I480 VanDerWaalsContact O-CA 3.31Å; N465-I480 WeakPolarHBondContact O-CA 3.43Å; V466-I480 HydrophobicContact CB-CD1 4.45Å; V466-I480 HydrophobicContact CG2-CD1 3.81Å; I480-G482 PolarHBondContact O-N 3.14Å; I480-E483 PolarHBondContact N-O 3.39Å; I480-E483 PolarHBondContact O-N 3.42Å; I480-E483 VanDerWaalsContact O-N 3.13Å; I480-V485 HydrophobicContact CG1-CG2 3.69Å; I480-Y491 HydrophobicContact CB-CD1 4.21Å; I480-Y491 HydrophobicContact CB-CE1 4.07Å; I480-Y491 HydrophobicContact CG1-CD1 4.39Å; I480-Y491 HydrophobicContact CG1-CE1 4.43Å; I480-Y491 HydrophobicContact CG2-CD1 3.99Å; I480-Y491 HydrophobicContact CG2-CE1 4.23Å
481K96.5Very high96.5Very high113 Ų11373.3 Ų73.349%0.49141%0.406SS..THydrogen-bonded Turntrans53.634.3-174.2-63.6174171164.90113.2D400 N465 E483D400-K481 WeakPolarHBondContact O-CE 3.41Å; D400-K481 IonicContact OD1-NZ 3.56Å; D400-K481 PolarHBondContact OD1-NZ 2.98Å; N465-K481 HydrophobicContact CB-CG 3.98Å; N465-K481 PolarHBondContact O-N 3.35Å; K481-E483 VanDerWaalsContact C-N 3.27Å; K481-E483 PolarHBondContact O-N 3.11Å
482G96.6Very high96.7Very high48 Ų4872 Ų7250%0.49540%0.399SS..THydrogen-bonded Turntrans83.4-9.7179.600000115.5K479 I480K479-G482 WeakPolarHBondContact CD-O 3.49Å; I480-G482 PolarHBondContact O-N 3.14Å
483E98Very high97.1Very high133 Ų13365.2 Ų65.262%0.62136%0.363SS*.EExtended strand (participates in β ladder)trans-98.8139.6179.3-64.5-58.3145.300111.5K479 I480 K481 V485K479-E483 CarbonylContact C-O 3.57Å; K479-E483 WeakPolarHBondContact CA-O 3.44Å; K479-E483 VanDerWaalsContact CB-O 3.27Å; K479-E483 WeakPolarHBondContact CB-O 3.48Å; I480-E483 PolarHBondContact N-O 3.39Å; I480-E483 PolarHBondContact O-N 3.42Å; I480-E483 VanDerWaalsContact O-N 3.13Å; K481-E483 VanDerWaalsContact C-N 3.27Å; K481-E483 PolarHBondContact O-N 3.11Å; E483-V485 PolarHBondContact O-N 3.28Å
484P98.1Very high97.5Very high82 Ų8263.5 Ų63.553%0.53235%0.345SS..EExtended strand (participates in β ladder)trans-53.6140.6174.3-25.834.7000111.8D486P484-D486 PolarHBondContact O-N 3.17Å
485V98Very high97.7Very high19 Ų1956.7 Ų56.712%0.11532%0.315CS..PPolyproline II helixtrans-66.6118.5177.1179.50000109.9I444 L478 I480 E483 P487 Y491I444-V485 HydrophobicContact CD1-CG1 4.17Å; I444-V485 HydrophobicContact CG1-CB 4.44Å; I444-V485 HydrophobicContact CG1-CG1 4.06Å; L478-V485 HydrophobicContact CD2-CG2 4.15Å; L478-V485 HydrophobicContact CG-CG2 3.87Å; L478-V485 PolarHBondContact O-N 3.48Å; I480-V485 HydrophobicContact CG1-CG2 3.69Å; E483-V485 PolarHBondContact O-N 3.28Å; V485-P487 WeakPolarHBondContact O-CD 3.4Å; V485-Y491 HydrophobicContact CG1-CE2 3.97Å
486D97.9Very high97.8Very high83 Ų8355.6 Ų55.644%0.44431%0.309SS..  trans-82.8114.4170.5178-13.7000108.7G440 P484 A488 K489 Y491G440-D486 WeakPolarHBondContact CA-O 3.27Å; P484-D486 PolarHBondContact O-N 3.17Å; D486-A488 PolarHBondContact O-N 3.14Å; D486-A488 PolarHBondContact OD1-N 2.85Å; D486-K489 HydrophobicContact CB-CB 3.85Å; D486-K489 PolarHBondContact O-N 3.06Å; D486-K489 VanDerWaalsContact O-N 3.1Å; D486-Y491 PolarHBondContact N-OH 3.32Å
487P96Very high97.8Very high75 Ų7552.2 Ų52.249%0.48729%0.291SS..THydrogen-bonded Turntrans-57-24.7-176.9-25.835.6000114.9G440 K441 I444 V485G440-P487 PolarHBondContact N-O 3.23Å; K441-P487 PolarHBondContact N-O 3.41Å; K441-P487 VanDerWaalsContact N-O 3.17Å; I444-P487 HydrophobicContact CD1-CG 4.4Å; V485-P487 WeakPolarHBondContact O-CD 3.4Å
488A96.6Very high97.7Very high86 Ų8648.5 Ų48.571%0.71127%0.271SS*.THydrogen-bonded Turntrans-93-16.7-177.700000113.6D486D486-A488 PolarHBondContact O-N 3.14Å; D486-A488 PolarHBondContact OD1-N 2.85Å
489K97.9Very high97.7Very high115 Ų11547.6 Ų47.650%0.527%0.266SS..SBendtrans-78.8147179.2-176.4176.4174.9-1740110.8T439 G440 D486 Y491T439-K489 CarbonylContact C-O 3.57Å; G440-K489 PolarHBondContact N-O 3.27Å; D486-K489 HydrophobicContact CB-CB 3.85Å; D486-K489 PolarHBondContact O-N 3.06Å; D486-K489 VanDerWaalsContact O-N 3.1Å; K489-Y491 HydrophobicContact CB-CE2 3.8Å; K489-Y491 HydrophobicContact CD-CE1 4.33Å; K489-Y491 HydrophobicContact CD-CE2 4.31Å; K489-Y491 HydrophobicContact CG-CE2 4.06Å; K489-Y491 WeakPolarHBondContact O-CD2 3.26Å
490T98.3Very high97.6Very high83 Ų8345.2 Ų45.251%0.50926%0.255SS..EExtended strand (participates in β ladder)trans-85.8136.1169.9-55.10000110.5D437 M438D437-T490 HydrophobicContact CB-CG2 4.01Å; M438-T490 CarbonylContact O-C 3.28Å; M438-T490 WeakPolarHBondContact O-CA 3.46Å
491Y98.5Very high97.4Very high11 Ų1145.7 Ų45.74%0.04326%0.259CS..EExtended strand (participates in β ladder)trans-125.4145.4174-61.7-97000109.4D400 M438 V443 I480 V485 D486 K489D400-Y491 HydrophobicContact CB-CD1 4.42Å; D400-Y491 WeakPolarHBondContact OD2-CA 3.46Å; M438-Y491 PolarHBondContact N-O 2.81Å; M438-Y491 PolarHBondContact O-N 2.87Å; V443-Y491 HydrophobicContact CG2-CD2 4.21Å; V443-Y491 HydrophobicContact CG2-CG 4.35Å; I480-Y491 HydrophobicContact CB-CD1 4.21Å; I480-Y491 HydrophobicContact CB-CE1 4.07Å; I480-Y491 HydrophobicContact CG1-CD1 4.39Å; I480-Y491 HydrophobicContact CG1-CE1 4.43Å; I480-Y491 HydrophobicContact CG2-CD1 3.99Å; I480-Y491 HydrophobicContact CG2-CE1 4.23Å; V485-Y491 HydrophobicContact CG1-CE2 3.97Å; D486-Y491 PolarHBondContact N-OH 3.32Å; K489-Y491 HydrophobicContact CB-CE2 3.8Å; K489-Y491 HydrophobicContact CD-CE1 4.33Å; K489-Y491 HydrophobicContact CD-CE2 4.31Å; K489-Y491 HydrophobicContact CG-CE2 4.06Å; K489-Y491 WeakPolarHBondContact O-CD2 3.26Å
492R98.7Very high97.3Very high66 Ų6641.2 Ų41.225%0.24924%0.244CC..EExtended strand (participates in β ladder)trans-98.4128172.3-177.4169.1-70.3-176.2-3.3110.6T397 A399 D400 F401 Y435 D437T397-R492 WeakPolarHBondContact O-CD 3.37Å; T397-R492 PolarHBondContact O-NH1 3.21Å; A399-R492 HydrophobicContact CB-CB 4.37Å; A399-R492 HydrophobicContact CB-CG 3.85Å; D400-R492 PolarHBondContact N-O 3.22Å; D400-R492 PolarHBondContact OD2-N 2.68Å; F401-R492 PolarHBondContact N-O 3.11Å; Y435-R492 HydrophobicContact CD2-CG 4.01Å; Y435-R492 VanDerWaalsContact CE2-CZ 3.47Å; Y435-R492 HydrophobicContact CG-CG 4.23Å; D437-R492 VanDerWaalsContact OD1-CB 3.29Å; D437-R492 WeakPolarHBondContact OD1-CB 3.46Å; D437-R492 WeakPolarHBondContact OD1-CG 3.26Å; D437-R492 IonicContact OD1-CZ 3.23Å; D437-R492 IonicContact OD1-NE 2.75Å; D437-R492 PolarHBondContact OD1-NE 2.93Å; D437-R492 IonicContact OD1-NH2 3.15Å; D437-R492 PolarHBondContact OD1-NH2 3.09Å; D437-R492 IonicContact OD2-CZ 2.65Å; D437-R492 IonicContact OD2-NE 3.3Å; D437-R492 IonicContact OD2-NH2 2.7Å; D437-R492 PolarHBondContact OD2-NH2 2.66Å
493M98.7Very high97.1Very high0 Ų038.9 Ų38.90%022%0.221CC..EExtended strand (participates in β ladder)trans-107.8134171.7-171.4179.275.100110.7F401 V403 Y435 A436 M438 Y446 T495 L509F401-M493 HydrophobicContact CD1-CB 4.33Å; F401-M493 HydrophobicContact CD2-CB 4.4Å; F401-M493 HydrophobicContact CD2-CG 3.82Å; F401-M493 HydrophobicContact CD2-SD 4.25Å; F401-M493 HydrophobicContact CE1-CB 3.74Å; F401-M493 HydrophobicContact CE1-CG 4.2Å; F401-M493 HydrophobicContact CE2-CB 3.83Å; F401-M493 HydrophobicContact CE2-CG 3.37Å; F401-M493 HydrophobicContact CE2-SD 3.37Å; F401-M493 WeakPolarHBondContact CE2-SD 3.14Å; F401-M493 HydrophobicContact CG-CG 4.41Å; F401-M493 HydrophobicContact CZ-CB 3.47Å; F401-M493 VanDerWaalsContact CZ-CB 3.47Å; F401-M493 HydrophobicContact CZ-CG 3.59Å; F401-M493 HydrophobicContact CZ-SD 3.73Å; F401-M493 CarbonylContact O-C 3.48Å; F401-M493 WeakPolarHBondContact O-CA 3.46Å; V403-M493 HydrophobicContact CB-SD 4.36Å; V403-M493 HydrophobicContact CG2-CG 4.37Å; V403-M493 HydrophobicContact CG2-SD 3.79Å; Y435-M493 CarbonylContact C-O 3.47Å; Y435-M493 WeakPolarHBondContact CA-O 3.36Å; Y435-M493 VanDerWaalsContact CB-O 3.26Å; Y435-M493 WeakPolarHBondContact CB-O 3.19Å; A436-M493 PolarHBondContact N-O 2.93Å; A436-M493 PolarHBondContact O-N 3.42Å; M438-M493 HydrophobicContact CE-CB 3.59Å; M438-M493 HydrophobicContact CE-CE 3.92Å; M438-M493 HydrophobicContact CE-CG 4.33Å; M438-M493 HydrophobicContact CE-SD 3.83Å; Y446-M493 HydrophobicContact CD1-CE 4.13Å; Y446-M493 HydrophobicContact CD1-SD 3.77Å; Y446-M493 HydrophobicContact CE1-CE 3.54Å; Y446-M493 HydrophobicContact CE1-SD 3.48Å; Y446-M493 WeakPolarHBondContact CE1-SD 3.25Å; Y446-M493 HydrophobicContact CE2-CE 4.06Å; M493-T495 HydrophobicContact CE-CG2 4.23Å; M493-L509 HydrophobicContact CE-CD1 3.22Å; M493-L509 HydrophobicContact CE-CD2 4.25Å; M493-L509 HydrophobicContact CE-CG 4.32Å
494A98.8Very high96.9Very high0 Ų033 Ų330%019%0.194CC..EExtended strand (participates in β ladder)trans-98146.416600000111.7Q393 T397 A399 F401 A402 V403 V434Q393-A494 HydrophobicContact CB-CB 4.05Å; T397-A494 HydrophobicContact CG2-CB 4.29Å; T397-A494 WeakPolarHBondContact OG1-CB 3.32Å; A399-A494 HydrophobicContact CB-CB 3.68Å; F401-A494 PolarHBondContact O-N 3.46Å; A402-A494 WeakPolarHBondContact CA-O 3.4Å; A402-A494 HydrophobicContact CB-CB 3.96Å; A402-A494 WeakPolarHBondContact CB-O 3.44Å; V403-A494 PolarHBondContact N-O 3.34Å; V403-A494 VanDerWaalsContact N-O 3.09Å; V434-A494 WeakPolarHBondContact O-CA 3.48Å
495T98.6Very high96.7Very high0 Ų031 Ų310%019%0.188CC..EExtended strand (participates in β ladder)trans-161.1-168.1174.3-168.60000109.4V403 V434 M493 A500 L509V403-T495 WeakPolarHBondContact O-CA 3.42Å; V403-T495 WeakPolarHBondContact O-CB 3.31Å; V403-T495 PolarHBondContact O-OG1 3.22Å; V434-T495 HydrophobicContact CG2-CG2 3.61Å; V434-T495 PolarHBondContact N-O 3.13Å; V434-T495 PolarHBondContact O-N 2.95Å; V434-T495 VanDerWaalsContact O-O 3.14Å; M493-T495 HydrophobicContact CE-CG2 4.23Å; T495-A500 HydrophobicContact CG2-CB 4.01Å; T495-L509 HydrophobicContact CG2-CD1 3.84Å
496L98.3Very high96.6Very high1 Ų130.4 Ų30.41%0.00518%0.183CC..EExtended strand (participates in β ladder)trans-101150.5173.6-59.9179.3000111M404 N431 V432 V433 F498 N499 A500 D522M404-L496 HydrophobicContact CE-CD1 4.16Å; N431-L496 HydrophobicContact CB-CB 4.16Å; N431-L496 HydrophobicContact CB-CD1 4.06Å; N431-L496 HydrophobicContact CB-CD2 4.14Å; N431-L496 HydrophobicContact CB-CG 4.35Å; V432-L496 CarbonylContact O-C 3.55Å; V432-L496 WeakPolarHBondContact O-CA 3.32Å; V433-L496 HydrophobicContact CG2-CD2 4.3Å; L496-F498 PolarHBondContact O-N 3.46Å; L496-N499 PolarHBondContact O-N 2.94Å; L496-N499 VanDerWaalsContact O-N 3.13Å; L496-A500 WeakPolarHBondContact O-CB 3.45Å; L496-A500 PolarHBondContact O-N 3.44Å; L496-D522 HydrophobicContact CD2-CB 3.56Å
497N96Very high96.5Very high7 Ų728.3 Ų28.34%0.03718%0.175CC..Hα-helixtrans-55.4-34.7175.869.8-49.1000111.9E182 V432 V434 A500 T501E182-N497 PolarHBondContact OE1-ND2 3.03Å; V432-N497 HydrophobicContact CB-CB 4.32Å; V432-N497 PolarHBondContact N-OD1 3.22Å; V432-N497 PolarHBondContact O-N 3.2Å; V432-N497 PolarHBondContact O-OD1 3.21Å; V434-N497 HydrophobicContact CG1-CB 3.75Å; N497-A500 PolarHBondContact O-N 2.87Å; N497-T501 WeakPolarHBondContact O-CB 3.45Å; N497-T501 WeakPolarHBondContact O-CG2 3.43Å; N497-T501 PolarHBondContact O-N 3.49Å; N497-T501 PolarHBondContact O-OG1 2.77Å
498F95.7Very high96.5Very high21 Ų2131.2 Ų31.29%0.09218%0.176CC..Hα-helixtrans-50.2-60.1171.2172.6-107.6000112.2I178 G179 L496 A500 T501 G503 D504I178-F498 WeakPolarHBondContact O-CE2 3.43Å; G179-F498 WeakPolarHBondContact O-CE2 3.44Å; L496-F498 PolarHBondContact O-N 3.46Å; F498-A500 PolarHBondContact O-N 2.86Å; F498-T501 PolarHBondContact O-N 3.28Å; F498-T501 PolarHBondContact O-OG1 3.36Å; F498-G503 VanDerWaalsContact O-CA 3.25Å; F498-G503 WeakPolarHBondContact O-CA 3.49Å; F498-G503 PolarHBondContact O-N 2.89Å; F498-D504 HydrophobicContact CE1-CB 4.17Å; F498-D504 WeakPolarHBondContact CE1-OD2 3.25Å; F498-D504 HydrophobicContact CZ-CB 4.35Å
499N97.2Very high96.5Very high0 Ų027.2 Ų27.20%014%0.142CC..Hα-helixtrans-66.7-38.8179.2-59.1112000111.6S405 L496 T501 G502 Y506S405-N499 WeakPolarHBondContact CB-ND2 3.32Å; S405-N499 PolarHBondContact OG-ND2 3.02Å; L496-N499 PolarHBondContact O-N 2.94Å; L496-N499 VanDerWaalsContact O-N 3.13Å; N499-T501 PolarHBondContact O-N 3.34Å; N499-G502 PolarHBondContact O-N 2.91Å; N499-G502 VanDerWaalsContact O-N 3.17Å; N499-Y506 HydrophobicContact CB-CD1 3.88Å; N499-Y506 HydrophobicContact CB-CE1 4.48Å; N499-Y506 HydrophobicContact CB-CG 4.1Å; N499-Y506 WeakPolarHBondContact O-CB 3.46Å
500A97.1Very high96.3Very high0 Ų024.1 Ų24.10%013%0.131CC..Hα-helixtrans-65.7-23.8-178.200000114.2V434 T495 L496 N497 F498 R508 L509 D510 Y515V434-A500 HydrophobicContact CG2-CB 3.65Å; T495-A500 HydrophobicContact CG2-CB 4.01Å; L496-A500 WeakPolarHBondContact O-CB 3.45Å; L496-A500 PolarHBondContact O-N 3.44Å; N497-A500 PolarHBondContact O-N 2.87Å; F498-A500 PolarHBondContact O-N 2.86Å; A500-R508 WeakPolarHBondContact O-CA 3.27Å; A500-L509 HydrophobicContact CB-CB 4.07Å; A500-L509 HydrophobicContact CB-CD1 4.05Å; A500-L509 HydrophobicContact CB-CG 4.48Å; A500-L509 PolarHBondContact O-N 2.69Å; A500-D510 PolarHBondContact O-N 3.27Å; A500-Y515 HydrophobicContact CB-CE2 3.74Å
501T94.4Very high96.1Very high17 Ų1725.6 Ų25.610%0.10414%0.136CC..THydrogen-bonded Turntrans-97.13.4177.856.10000113.3N497 F498 N499 D510N497-T501 WeakPolarHBondContact O-CB 3.45Å; N497-T501 WeakPolarHBondContact O-CG2 3.43Å; N497-T501 PolarHBondContact O-N 3.49Å; N497-T501 PolarHBondContact O-OG1 2.77Å; F498-T501 PolarHBondContact O-N 3.28Å; F498-T501 PolarHBondContact O-OG1 3.36Å; N499-T501 PolarHBondContact O-N 3.34Å; T501-D510 HydrophobicContact CG2-CB 4.13Å
502G93.6Very high95.9Very high18 Ų1827.2 Ų27.219%0.18614%0.144CC..THydrogen-bonded Turntrans1111.6175.400000115N499 G505 Y506N499-G502 PolarHBondContact O-N 2.91Å; N499-G502 VanDerWaalsContact O-N 3.17Å; G502-G505 WeakPolarHBondContact O-CA 3.05Å; G502-G505 PolarHBondContact O-N 3.05Å; G502-Y506 WeakPolarHBondContact CA-O 3.39Å
503G93.7Very high95.5Very high0 Ų030.8 Ų30.80%018%0.175CC..G310 helixtrans-53.5141.5175.300000112.1K177 F498 G505 Y506K177-G503 CarbonylContact O-C 3.5Å; K177-G503 WeakPolarHBondContact O-CA 3.44Å; F498-G503 VanDerWaalsContact O-CA 3.25Å; F498-G503 WeakPolarHBondContact O-CA 3.49Å; F498-G503 PolarHBondContact O-N 2.89Å; G503-G505 PolarHBondContact O-N 3.32Å; G503-G505 VanDerWaalsContact O-N 3.08Å; G503-Y506 WeakPolarHBondContact O-CB 3.45Å; G503-Y506 PolarHBondContact O-N 3.16Å; G503-Y506 VanDerWaalsContact O-N 3.14Å
504D93.6Very high95.2Very high10 Ų1031.7 Ų31.75%0.05318%0.184CC..G310 helixtrans58.212.4-172.4-77.1-25000114.8K177 S405 A459 F498 Y506K177-D504 PolarHBondContact O-N 3.42Å; S405-D504 WeakPolarHBondContact CB-OD2 3.05Å; S405-D504 PolarHBondContact OG-OD2 3.47Å; A459-D504 HydrophobicContact CB-CB 3.77Å; F498-D504 HydrophobicContact CE1-CB 4.17Å; F498-D504 WeakPolarHBondContact CE1-OD2 3.25Å; F498-D504 HydrophobicContact CZ-CB 4.35Å; D504-Y506 VanDerWaalsContact C-N 3.35Å; D504-Y506 HydrophobicContact CB-CD2 3.88Å; D504-Y506 HydrophobicContact CB-CE2 4.02Å
505G92.3Very high95.2Very high40 Ų4033.8 Ų33.841%0.41219%0.193SC..G310 helixtrans82.413.9-177.400000113.4M453 G502 G503M453-G505 VanDerWaalsContact CE-O 3.32Å; M453-G505 WeakPolarHBondContact CE-O 3.49Å; G502-G505 WeakPolarHBondContact O-CA 3.05Å; G502-G505 PolarHBondContact O-N 3.05Å; G503-G505 PolarHBondContact O-N 3.32Å; G503-G505 VanDerWaalsContact O-N 3.08Å
506Y96.1Very high95.1Very high5 Ų536.4 Ų36.42%0.0221%0.208CC..PPolyproline II helixtrans-65.4149.4177-82.8-128.6000110.9V403 M404 S405 V450 M453 A459 P461 N499 G502 G503 D504 R508V403-Y506 HydrophobicContact CG1-CE1 4Å; M404-Y506 PolarHBondContact O-OH 3.16Å; S405-Y506 WeakPolarHBondContact CA-OH 3.42Å; V450-Y506 HydrophobicContact CB-CE1 4.37Å; V450-Y506 HydrophobicContact CG1-CD1 4.23Å; V450-Y506 HydrophobicContact CG1-CE1 3.54Å; V450-Y506 HydrophobicContact CG2-CD1 3.66Å; V450-Y506 HydrophobicContact CG2-CE1 3.84Å; V450-Y506 HydrophobicContact CG2-CG 4.24Å; M453-Y506 HydrophobicContact CE-CD2 4.18Å; M453-Y506 HydrophobicContact CG-CE2 4.27Å; A459-Y506 WeakPolarHBondContact O-CE2 3.27Å; A459-Y506 PolarHBondContact O-OH 3.34Å; P461-Y506 VanDerWaalsContact CA-OH 3.29Å; P461-Y506 WeakPolarHBondContact CA-OH 3.46Å; P461-Y506 WeakPolarHBondContact CB-OH 3.39Å; N499-Y506 HydrophobicContact CB-CD1 3.88Å; N499-Y506 HydrophobicContact CB-CE1 4.48Å; N499-Y506 HydrophobicContact CB-CG 4.1Å; N499-Y506 WeakPolarHBondContact O-CB 3.46Å; G502-Y506 WeakPolarHBondContact CA-O 3.39Å; G503-Y506 WeakPolarHBondContact O-CB 3.45Å; G503-Y506 PolarHBondContact O-N 3.16Å; G503-Y506 VanDerWaalsContact O-N 3.14Å; D504-Y506 VanDerWaalsContact C-N 3.35Å; D504-Y506 HydrophobicContact CB-CD2 3.88Å; D504-Y506 HydrophobicContact CB-CE2 4.02Å; Y506-R508 PolarHBondContact O-N 2.89Å
507P96.5Very high95.1Very high40 Ų4039.9 Ų39.926%0.2623%0.227SC..PPolyproline II helixtrans-61.7134.4176.2-20.731.4000111.7Y446 A449 V450 L509Y446-P507 HydrophobicContact CD2-CB 3.76Å; Y446-P507 HydrophobicContact CD2-CG 3.88Å; Y446-P507 HydrophobicContact CE2-CB 3.85Å; Y446-P507 HydrophobicContact CE2-CG 4Å; Y446-P507 WeakPolarHBondContact CE2-O 3.35Å; A449-P507 HydrophobicContact CB-CG 3.77Å; V450-P507 HydrophobicContact CG2-CG 4.44Å; P507-L509 PolarHBondContact O-N 2.93Å
508R96.1Very high95.1Very high136 Ų13641 Ų4151%0.51323%0.234SC..PPolyproline II helixtrans-63.4135.9177.8-74.7-178681695.5112.4A500 Y506 D510 N511 K512A500-R508 WeakPolarHBondContact O-CA 3.27Å; Y506-R508 PolarHBondContact O-N 2.89Å; R508-D510 WeakPolarHBondContact CB-OD1 3.14Å; R508-D510 IonicContact CZ-OD1 3.73Å; R508-D510 IonicContact CZ-OD2 3.83Å; R508-D510 IonicContact NE-OD1 2.83Å; R508-D510 PolarHBondContact NE-OD1 2.97Å; R508-D510 IonicContact NE-OD2 3Å; R508-D510 IonicContact NH2-OD1 3.29Å; R508-D510 PolarHBondContact NH2-OD1 2.92Å; R508-D510 IonicContact NH2-OD2 3.82Å; R508-D510 PolarHBondContact NH2-OD2 2.8Å; R508-N511 PolarHBondContact O-OD1 3.22Å; R508-K512 PolarHBondContact O-NZ 2.8Å
509L97.1Very high94.9Very high1 Ų142.5 Ų42.51%0.00526%0.256CS..  trans-115.3-23.3176.6-60.1170.9000111.5A436 M438 Y446 M493 T495 A500 P507 N511 K512 Y515A436-L509 HydrophobicContact CB-CB 4.36Å; A436-L509 HydrophobicContact CB-CD1 4.37Å; A436-L509 HydrophobicContact CB-CD2 4.31Å; M438-L509 HydrophobicContact SD-CD2 3.81Å; Y446-L509 HydrophobicContact CD2-CD2 3.78Å; Y446-L509 HydrophobicContact CE2-CD1 4.01Å; Y446-L509 HydrophobicContact CE2-CD2 3.63Å; Y446-L509 HydrophobicContact CE2-CG 3.87Å; M493-L509 HydrophobicContact CE-CD1 3.22Å; M493-L509 HydrophobicContact CE-CD2 4.25Å; M493-L509 HydrophobicContact CE-CG 4.32Å; T495-L509 HydrophobicContact CG2-CD1 3.84Å; A500-L509 HydrophobicContact CB-CB 4.07Å; A500-L509 HydrophobicContact CB-CD1 4.05Å; A500-L509 HydrophobicContact CB-CG 4.48Å; A500-L509 PolarHBondContact O-N 2.69Å; P507-L509 PolarHBondContact O-N 2.93Å; L509-N511 PolarHBondContact O-N 3.41Å; L509-K512 HydrophobicContact CD2-CD 4.01Å; L509-K512 WeakPolarHBondContact O-CB 3.31Å; L509-K512 PolarHBondContact O-N 2.86Å; L509-Y515 HydrophobicContact CB-CD2 4.08Å; L509-Y515 VanDerWaalsContact O-CB 3.29Å; L509-Y515 WeakPolarHBondContact O-CB 3.47Å
510D94.1Very high94.9Very high50 Ų5046.6 Ų46.627%0.26727%0.274SS..THydrogen-bonded Turntrans-61.9-15.1-176.369.7-52.6000114.3A500 T501 R508 Y515A500-D510 PolarHBondContact O-N 3.27Å; T501-D510 HydrophobicContact CG2-CB 4.13Å; R508-D510 WeakPolarHBondContact CB-OD1 3.14Å; R508-D510 IonicContact CZ-OD1 3.73Å; R508-D510 IonicContact CZ-OD2 3.83Å; R508-D510 IonicContact NE-OD1 2.83Å; R508-D510 PolarHBondContact NE-OD1 2.97Å; R508-D510 IonicContact NE-OD2 3Å; R508-D510 IonicContact NH2-OD1 3.29Å; R508-D510 PolarHBondContact NH2-OD1 2.92Å; R508-D510 IonicContact NH2-OD2 3.82Å; R508-D510 PolarHBondContact NH2-OD2 2.8Å; D510-Y515 HydrophobicContact CB-CD1 4.32Å; D510-Y515 HydrophobicContact CB-CE1 3.98Å
511N93.8Very high94.8Very high114 Ų11450 Ų5061%0.6129%0.291SS*.THydrogen-bonded Turntrans-92.7-1.5173.965.2-4.3000114.5R508 L509R508-N511 PolarHBondContact O-OD1 3.22Å; L509-N511 PolarHBondContact O-N 3.41Å
512K93.7Very high94.9Very high46 Ų4649.2 Ų49.220%0.229%0.286CS..SBendtrans-86.6141.6-178.9-67.9-176.9172.151.50111.2M438 R508 L509 G514 Y515M438-K512 HydrophobicContact CG-CD 4.21Å; M438-K512 HydrophobicContact SD-CD 4.28Å; R508-K512 PolarHBondContact O-NZ 2.8Å; L509-K512 HydrophobicContact CD2-CD 4.01Å; L509-K512 WeakPolarHBondContact O-CB 3.31Å; L509-K512 PolarHBondContact O-N 2.86Å; K512-G514 PolarHBondContact O-N 3.4Å; K512-Y515 VanDerWaalsContact O-CB 3.26Å; K512-Y515 WeakPolarHBondContact O-CB 3.42Å; K512-Y515 PolarHBondContact O-N 3.39Å
513P90.1Very high95Very high141 Ų14148.4 Ų48.492%0.91628%0.278SS*.THydrogen-bonded Turntrans-63.6-25.2179.525.8-34.4000113.5Y515P513-Y515 VanDerWaalsContact C-N 3.34Å
514G93.1Very high95.1Very high18 Ų1851.9 Ų51.919%0.18629%0.294CS..THydrogen-bonded Turntrans-87.45.3176.300000114.8A436 D437 K512A436-G514 WeakPolarHBondContact CA-O 3.37Å; D437-G514 PolarHBondContact N-O 3.01Å; K512-G514 PolarHBondContact O-N 3.4Å
515Y97.7Very high95.3Very high45 Ų4551.9 Ų51.918%0.17629%0.294CS..EExtended strand (participates in β ladder)trans-79132.7180174.8-101.7000111.8V434 Y435 A500 L509 D510 K512 P513 N517V434-Y515 HydrophobicContact CB-CE2 3.73Å; V434-Y515 HydrophobicContact CG1-CE2 4.22Å; V434-Y515 HydrophobicContact CG2-CE2 3.71Å; Y435-Y515 WeakPolarHBondContact O-CA 3.41Å; A500-Y515 HydrophobicContact CB-CE2 3.74Å; L509-Y515 HydrophobicContact CB-CD2 4.08Å; L509-Y515 VanDerWaalsContact O-CB 3.29Å; L509-Y515 WeakPolarHBondContact O-CB 3.47Å; D510-Y515 HydrophobicContact CB-CD1 4.32Å; D510-Y515 HydrophobicContact CB-CE1 3.98Å; K512-Y515 VanDerWaalsContact O-CB 3.26Å; K512-Y515 WeakPolarHBondContact O-CB 3.42Å; K512-Y515 PolarHBondContact O-N 3.39Å; P513-Y515 VanDerWaalsContact C-N 3.34Å; Y515-N517 HydrophobicContact CE1-CB 4.27Å
516V97.9Very high95.6Very high54 Ų5450 Ų5033%0.32728%0.275SS..EExtended strand (participates in β ladder)trans-134121.2175.2177.10000109.6V434 Y435V434-V516 WeakPolarHBondContact CA-O 3.32Å; V434-V516 WeakPolarHBondContact CB-O 3.19Å; Y435-V516 HydrophobicContact CD1-CB 4.14Å; Y435-V516 HydrophobicContact CD1-CG1 4.45Å; Y435-V516 HydrophobicContact CD2-CB 4.17Å; Y435-V516 HydrophobicContact CD2-CG2 4.45Å; Y435-V516 HydrophobicContact CE1-CB 3.63Å; Y435-V516 HydrophobicContact CE1-CG1 3.69Å; Y435-V516 HydrophobicContact CE1-CG2 4.3Å; Y435-V516 HydrophobicContact CE2-CB 3.64Å; Y435-V516 HydrophobicContact CE2-CG1 4.49Å; Y435-V516 HydrophobicContact CE2-CG2 3.59Å; Y435-V516 HydrophobicContact CG-CB 4.4Å; Y435-V516 PolarHBondContact N-O 2.8Å; Y435-V516 PolarHBondContact O-N 2.86Å; Y435-V516 WeakPolarHBondContact OH-CG2 3.26Å
517N96.8Very high95.7Very high74 Ų7451.8 Ų51.840%0.39628%0.283SS..EExtended strand (participates in β ladder)trans-81.9118.9163.1-175.7-36.6000108.4V432 V434 Y515 G519V432-N517 WeakPolarHBondContact CG1-OD1 3.5Å; V434-N517 HydrophobicContact CG1-CB 4.25Å; Y515-N517 HydrophobicContact CE1-CB 4.27Å; N517-G519 PolarHBondContact OD1-N 2.91Å
518T96Very high95.8Very high31 Ų3152.4 Ų52.419%0.1929%0.291CS..EExtended strand (participates in β ladder)trans-80.9-16.9-172.972.20000113.9T397 V433 Y435 F520T397-T518 HydrophobicContact CG2-CG2 4.21Å; V433-T518 WeakPolarHBondContact O-CB 3.09Å; V433-T518 WeakPolarHBondContact O-CG2 3.33Å; V433-T518 PolarHBondContact O-N 3.07Å; V433-T518 PolarHBondContact O-OG1 3.13Å; Y435-T518 HydrophobicContact CD1-CG2 3.86Å; Y435-T518 HydrophobicContact CE1-CG2 4.08Å; T518-F520 WeakPolarHBondContact O-CE2 3.3Å; T518-F520 PolarHBondContact O-N 3.49Å; T518-F520 VanDerWaalsContact OG1-CD2 3.29Å; T518-F520 WeakPolarHBondContact OG1-CD2 3.48Å; T518-F520 PolarHBondContact OG1-N 2.8Å
519G92.7Very high95.9Very high53 Ų5347.6 Ų47.655%0.54627%0.273SS..EExtended strand (participates in β ladder)trans73.6-1.1-171.500000115.1N517N517-G519 PolarHBondContact OD1-N 2.91Å
520F95.7Very high95.9Very high86 Ų8647.5 Ų47.538%0.37727%0.273SS..EExtended strand (participates in β ladder)trans-86.8125.1177.4-59.3-66.2000111.4R396 V432 V433 T518 V525R396-F520 HydrophobicContact CG-CD2 4.39Å; R396-F520 VanDerWaalsContact CZ-CD2 3.5Å; V432-F520 WeakPolarHBondContact CA-O 3.42Å; V433-F520 PolarHBondContact N-O 3.44Å; T518-F520 WeakPolarHBondContact O-CE2 3.3Å; T518-F520 PolarHBondContact O-N 3.49Å; T518-F520 VanDerWaalsContact OG1-CD2 3.29Å; T518-F520 WeakPolarHBondContact OG1-CD2 3.48Å; T518-F520 PolarHBondContact OG1-N 2.8Å; F520-V525 HydrophobicContact CB-CG2 3.65Å
521I95.1Very high96.1Very high70 Ų7050.1 Ų50.136%0.35928%0.283SS..EExtended strand (participates in β ladder)trans-65.3133.6172.9-55.3-58.2000109.7N431 V432 A523 E524 V525N431-I521 CarbonylContact O-C 3.6Å; N431-I521 WeakPolarHBondContact O-CA 3.28Å; V432-I521 HydrophobicContact CG2-CD1 4.2Å; I521-A523 HydrophobicContact CG2-CB 4.43Å; I521-A523 PolarHBondContact O-N 2.97Å; I521-E524 HydrophobicContact CB-CB 4.5Å; I521-E524 PolarHBondContact O-N 2.96Å; I521-E524 VanDerWaalsContact O-N 3.11Å; I521-V525 WeakPolarHBondContact O-CG2 3.41Å; I521-V525 PolarHBondContact O-N 2.94Å
522D97.6Very high96.3Very high2 Ų251.2 Ų51.21%0.01128%0.283CS..Hα-helixtrans-58.7-43.5-17565.5-19.1000113.6Q427 N431 V433 L496 E524 V525 L526Q427-D522 PolarHBondContact NE2-OD2 3.36Å; N431-D522 PolarHBondContact N-OD1 3.23Å; N431-D522 PolarHBondContact O-N 2.94Å; V433-D522 HydrophobicContact CG2-CB 3.96Å; L496-D522 HydrophobicContact CD2-CB 3.56Å; D522-E524 VanDerWaalsContact C-N 3.33Å; D522-E524 PolarHBondContact O-N 3.4Å; D522-V525 WeakPolarHBondContact O-CB 3.37Å; D522-V525 PolarHBondContact O-N 2.84Å; D522-V525 VanDerWaalsContact O-N 3.15Å; D522-L526 PolarHBondContact O-N 2.68Å
523A95.6Very high96.5Very high1 Ų150.8 Ų50.81%0.00829%0.285CS..Hα-helixtrans-60.5-38.3174.300000112.9V423 L424 Q427 I521 K527V423-A523 HydrophobicContact CG1-CB 3.93Å; V423-A523 VanDerWaalsContact CG1-O 3.27Å; V423-A523 WeakPolarHBondContact CG1-O 3.27Å; L424-A523 HydrophobicContact CD2-CB 3.77Å; Q427-A523 HydrophobicContact CB-CB 4.44Å; I521-A523 HydrophobicContact CG2-CB 4.43Å; I521-A523 PolarHBondContact O-N 2.97Å; A523-K527 VanDerWaalsContact O-CB 3.29Å; A523-K527 WeakPolarHBondContact O-CB 3.29Å; A523-K527 PolarHBondContact O-N 2.96Å
524E95.8Very high96.8Very high73 Ų7346.5 Ų46.534%0.34126%0.258SS..Hα-helixtrans-70.3-35.3175.4-74.9-59.4122.700111.8Y420 I521 D522 K527 A528Y420-E524 VanDerWaalsContact CE2-OE1 3.25Å; Y420-E524 WeakPolarHBondContact CE2-OE1 3.38Å; Y420-E524 PolarHBondContact OH-OE1 2.9Å; I521-E524 HydrophobicContact CB-CB 4.5Å; I521-E524 PolarHBondContact O-N 2.96Å; I521-E524 VanDerWaalsContact O-N 3.11Å; D522-E524 VanDerWaalsContact C-N 3.33Å; D522-E524 PolarHBondContact O-N 3.4Å; E524-K527 IonicContact OE1-NZ 3.83Å; E524-K527 PolarHBondContact OE1-NZ 3.33Å; E524-K527 WeakPolarHBondContact OE2-CD 3.37Å; E524-K527 IonicContact OE2-NZ 2.75Å; E524-K527 PolarHBondContact OE2-NZ 2.78Å; E524-A528 WeakPolarHBondContact O-CB 3.35Å; E524-A528 PolarHBondContact O-N 3.31Å
525V98.4Very high97Very high9 Ų950.1 Ų50.16%0.05528%0.279CS..Hα-helixtrans-64.5-46.1174.1171.90000110.8A392 R396 V433 F520 I521 D522 A528 Y529A392-V525 HydrophobicContact CB-CG1 4.22Å; A392-V525 WeakPolarHBondContact O-CG1 3.48Å; R396-V525 HydrophobicContact CB-CG1 3.66Å; R396-V525 HydrophobicContact CB-CG2 4.42Å; R396-V525 HydrophobicContact CG-CG1 4.03Å; R396-V525 HydrophobicContact CG-CG2 3.85Å; V433-V525 HydrophobicContact CG2-CB 4.13Å; V433-V525 HydrophobicContact CG2-CG1 4.38Å; V433-V525 HydrophobicContact CG2-CG2 3.86Å; F520-V525 HydrophobicContact CB-CG2 3.65Å; I521-V525 WeakPolarHBondContact O-CG2 3.41Å; I521-V525 PolarHBondContact O-N 2.94Å; D522-V525 WeakPolarHBondContact O-CB 3.37Å; D522-V525 PolarHBondContact O-N 2.84Å; D522-V525 VanDerWaalsContact O-N 3.15Å; V525-A528 PolarHBondContact O-N 3.34Å; V525-Y529 WeakPolarHBondContact O-CB 3.38Å; V525-Y529 PolarHBondContact O-N 3.43Å
526L98.5Very high97Very high1 Ų148.1 Ų48.11%0.00527%0.271CS..Hα-helixtrans-61.3-48.8176.1177.258.7000111.1L388 I389 A392 V423 Q427 D522 A528 Y529 I530L388-L526 HydrophobicContact CD2-CD1 4.27Å; L388-L526 HydrophobicContact CG-CD1 3.98Å; I389-L526 HydrophobicContact CG1-CD1 4.43Å; I389-L526 HydrophobicContact CG1-CD2 4.06Å; A392-L526 HydrophobicContact CB-CD1 4.23Å; V423-L526 HydrophobicContact CG1-CB 4.31Å; V423-L526 HydrophobicContact CG1-CD2 4.09Å; V423-L526 HydrophobicContact CG1-CG 4.32Å; V423-L526 HydrophobicContact CG2-CD2 4.27Å; V423-L526 HydrophobicContact CG2-CG 4.34Å; Q427-L526 VanDerWaalsContact OE1-CD2 3.26Å; D522-L526 PolarHBondContact O-N 2.68Å; L526-A528 PolarHBondContact O-N 2.71Å; L526-Y529 PolarHBondContact O-N 2.99Å; L526-Y529 VanDerWaalsContact O-N 3.16Å; L526-I530 HydrophobicContact CD1-CD1 3.87Å; L526-I530 HydrophobicContact CD1-CG1 3.99Å; L526-I530 HydrophobicContact CD2-CD1 4.42Å; L526-I530 HydrophobicContact CG-CD1 3.79Å; L526-I530 HydrophobicContact CG-CG1 4.33Å; L526-I530 VanDerWaalsContact O-CG1 3.29Å; L526-I530 WeakPolarHBondContact O-CG1 3.25Å; L526-I530 PolarHBondContact O-N 2.62Å
527K97.4Very high97Very high43 Ų4348.6 Ų48.619%0.18727%0.272CS..Hα-helixtrans-53.8-49.7176.4170.2-166.7175.4-172.80112.5I364 Y420 A523 E524 Y529 I530 Q531I364-K527 HydrophobicContact CD1-CB 4.14Å; I364-K527 HydrophobicContact CD1-CG 3.97Å; I364-K527 HydrophobicContact CG2-CG 4.15Å; Y420-K527 HydrophobicContact CD2-CB 4.34Å; Y420-K527 HydrophobicContact CD2-CD 3.67Å; Y420-K527 HydrophobicContact CD2-CG 4.21Å; Y420-K527 HydrophobicContact CE2-CB 4.45Å; Y420-K527 HydrophobicContact CE2-CD 3.73Å; Y420-K527 HydrophobicContact CG-CD 4.45Å; A523-K527 VanDerWaalsContact O-CB 3.29Å; A523-K527 WeakPolarHBondContact O-CB 3.29Å; A523-K527 PolarHBondContact O-N 2.96Å; E524-K527 IonicContact OE1-NZ 3.83Å; E524-K527 PolarHBondContact OE1-NZ 3.33Å; E524-K527 WeakPolarHBondContact OE2-CD 3.37Å; E524-K527 IonicContact OE2-NZ 2.75Å; E524-K527 PolarHBondContact OE2-NZ 2.78Å; K527-Y529 VanDerWaalsContact C-N 3.3Å; K527-Y529 PolarHBondContact O-N 2.83Å; K527-I530 PolarHBondContact O-N 3.29Å; K527-Q531 WeakPolarHBondContact O-CG 3.35Å; K527-Q531 PolarHBondContact O-N 2.78Å
528A97.9Very high97.1Very high52 Ų5246 Ų4643%0.4326%0.259SS..Hα-helixtrans-62.8-38.4179.900000111.9E524 V525 L526 Q531 K532E524-A528 WeakPolarHBondContact O-CB 3.35Å; E524-A528 PolarHBondContact O-N 3.31Å; V525-A528 PolarHBondContact O-N 3.34Å; L526-A528 PolarHBondContact O-N 2.71Å; A528-Q531 PolarHBondContact O-N 3.49Å; A528-K532 WeakPolarHBondContact O-CB 3.47Å; A528-K532 PolarHBondContact O-N 3.17Å; A528-K532 VanDerWaalsContact O-N 3.08Å
529Y98.6Very high97.1Very high35 Ų3547.8 Ų47.814%0.13727%0.272CS..Hα-helixtrans-66.8-41.9176.2-175.1-93.8000112.5L388 A391 A392 D395 V525 L526 K527 K532 S533 Y541L388-Y529 HydrophobicContact CD1-CD1 3.89Å; L388-Y529 HydrophobicContact CD1-CE1 3.69Å; A391-Y529 HydrophobicContact CB-CE1 4.39Å; A392-Y529 VanDerWaalsContact CB-CB 3.43Å; A392-Y529 HydrophobicContact CB-CD1 3.9Å; A392-Y529 HydrophobicContact CB-CD2 4.12Å; A392-Y529 HydrophobicContact CB-CG 3.54Å; D395-Y529 HydrophobicContact CB-CD2 3.75Å; D395-Y529 HydrophobicContact CB-CE2 3.77Å; V525-Y529 WeakPolarHBondContact O-CB 3.38Å; V525-Y529 PolarHBondContact O-N 3.43Å; L526-Y529 PolarHBondContact O-N 2.99Å; L526-Y529 VanDerWaalsContact O-N 3.16Å; K527-Y529 VanDerWaalsContact C-N 3.3Å; K527-Y529 PolarHBondContact O-N 2.83Å; Y529-K532 PolarHBondContact O-N 3.23Å; Y529-S533 VanDerWaalsContact O-CB 3.3Å; Y529-S533 WeakPolarHBondContact O-CB 3.33Å; Y529-S533 PolarHBondContact O-N 3.4Å; Y529-S533 PolarHBondContact O-OG 3.26Å; Y529-Y541 HydrophobicContact CE1-CE1 4.28Å; Y529-Y541 WeakPolarHBondContact CE1-OH 3.29Å; Y529-Y541 PolarHBondContact OH-OH 3.06Å
530I98.5Very high97.3Very high0 Ų049.8 Ų49.80%027%0.274CS..Hα-helixtrans-60.7-47.2174.6-67.5173000110.2I364 I418 V423 L526 K527 K532 S533 S534 L536I364-I530 HydrophobicContact CD1-CB 4.3Å; I364-I530 HydrophobicContact CD1-CD1 4.17Å; I364-I530 HydrophobicContact CD1-CG2 4.13Å; I364-I530 HydrophobicContact CG1-CG2 4.22Å; I418-I530 HydrophobicContact CD1-CG2 4.04Å; I418-I530 HydrophobicContact CG2-CD1 4.31Å; V423-I530 HydrophobicContact CG2-CD1 3.71Å; L526-I530 HydrophobicContact CD1-CD1 3.87Å; L526-I530 HydrophobicContact CD1-CG1 3.99Å; L526-I530 HydrophobicContact CD2-CD1 4.42Å; L526-I530 HydrophobicContact CG-CD1 3.79Å; L526-I530 HydrophobicContact CG-CG1 4.33Å; L526-I530 VanDerWaalsContact O-CG1 3.29Å; L526-I530 WeakPolarHBondContact O-CG1 3.25Å; L526-I530 PolarHBondContact O-N 2.62Å; K527-I530 PolarHBondContact O-N 3.29Å; I530-K532 VanDerWaalsContact C-N 3.29Å; I530-K532 PolarHBondContact O-N 3Å; I530-S533 CarbonylContact O-C 3.53Å; I530-S533 PolarHBondContact O-N 2.79Å; I530-S533 VanDerWaalsContact O-N 3.13Å; I530-S534 WeakPolarHBondContact O-CB 3.41Å; I530-S534 PolarHBondContact O-N 3.43Å; I530-L536 HydrophobicContact CG1-CD1 4.17Å; I530-L536 HydrophobicContact CG2-CD1 4.36Å
531Q98.1Very high97.4Very high104 Ų10446.5 Ų46.549%0.48626%0.259SS..Hα-helixtrans-58.6-40.7177.9-74.7176.5-3700112.5I364 K527 A528I364-Q531 HydrophobicContact CB-CG 3.99Å; I364-Q531 WeakPolarHBondContact O-CA 3.3Å; I364-Q531 WeakPolarHBondContact O-CG 3.42Å; K527-Q531 WeakPolarHBondContact O-CG 3.35Å; K527-Q531 PolarHBondContact O-N 2.78Å; A528-Q531 PolarHBondContact O-N 3.49Å
532K97.8Very high97.5Very high138 Ų13847 Ų4760%0.626%0.259SS*.Hα-helixtrans-70.5-30.2177.9176.1-179.7163.9-169.80113.1D395 A528 Y529 I530D395-K532 IonicContact OD1-NZ 3.74Å; D395-K532 PolarHBondContact OD1-NZ 3.13Å; D395-K532 IonicContact OD2-NZ 3.91Å; D395-K532 PolarHBondContact OD2-NZ 2.98Å; A528-K532 WeakPolarHBondContact O-CB 3.47Å; A528-K532 PolarHBondContact O-N 3.17Å; A528-K532 VanDerWaalsContact O-N 3.08Å; Y529-K532 PolarHBondContact O-N 3.23Å; I530-K532 VanDerWaalsContact C-N 3.29Å; I530-K532 PolarHBondContact O-N 3Å
533S97.4Very high97.4Very high36 Ų3648.9 Ų48.925%0.25227%0.272SS..Hα-helixtrans-107.63.8-171-48.40000113.6Y529 I530 P535Y529-S533 VanDerWaalsContact O-CB 3.3Å; Y529-S533 WeakPolarHBondContact O-CB 3.33Å; Y529-S533 PolarHBondContact O-N 3.4Å; Y529-S533 PolarHBondContact O-OG 3.26Å; I530-S533 CarbonylContact O-C 3.53Å; I530-S533 PolarHBondContact O-N 2.79Å; I530-S533 VanDerWaalsContact O-N 3.13Å; S533-P535 CarbonylContact O-C 3.59Å; S533-P535 VanDerWaalsContact O-C 3.24Å; S533-P535 VanDerWaalsContact O-O 3.04Å
534S96.8Very high97.3Very high51 Ų5156.5 Ų56.536%0.35731%0.305SS..PPolyproline II helixtrans-72138.4-178.1-174.90000112.2G365 E366 I530G365-S534 VanDerWaalsContact CA-OG 3.29Å; G365-S534 WeakPolarHBondContact CA-OG 3.31Å; E366-S534 PolarHBondContact N-OG 3.01Å; E366-S534 VanDerWaalsContact N-OG 3.11Å; I530-S534 WeakPolarHBondContact O-CB 3.41Å; I530-S534 PolarHBondContact O-N 3.43Å
535P97.3Very high97.1Very high94 Ų9456 Ų5661%0.6132%0.32SS*.SBendcis-72.8139-5.731.4-34.4000111.8E366 S533E366-P535 HydrophobicContact CB-CB 4.42Å; E366-P535 CarbonylContact O-C 3.54Å; E366-P535 WeakPolarHBondContact O-CA 3.37Å; S533-P535 CarbonylContact O-C 3.59Å; S533-P535 VanDerWaalsContact O-C 3.24Å; S533-P535 VanDerWaalsContact O-O 3.04Å
536L98.2Very high97Very high3 Ų358.4 Ų58.42%0.01633%0.33CS..BIsolated β-bridgetrans-72.6132.9174-59.6176.9000110.1E366 N368 L371 L388 I418 I530 Y541E366-L536 PolarHBondContact O-N 2.89Å; N368-L536 PolarHBondContact N-O 3.45Å; N368-L536 VanDerWaalsContact N-O 3.07Å; N368-L536 PolarHBondContact OD1-O 3.11Å; L371-L536 HydrophobicContact CD1-CD1 4.14Å; L388-L536 HydrophobicContact CD1-CD1 4.18Å; L388-L536 HydrophobicContact CD1-CD2 4.26Å; L388-L536 HydrophobicContact CD2-CD1 3.89Å; I418-L536 HydrophobicContact CD1-CD1 3.73Å; I530-L536 HydrophobicContact CG1-CD1 4.17Å; I530-L536 HydrophobicContact CG2-CD1 4.36Å; L536-Y541 HydrophobicContact CB-CE2 4.49Å; L536-Y541 HydrophobicContact CD2-CE2 4.21Å
537D97.9Very high96.8Very high64 Ų6459 Ų5934%0.34233%0.334SS..  trans-98.6111.9164.7-178.84.2000109.4N368 S539 V540 Y541N368-D537 PolarHBondContact ND2-OD1 2.94Å; N368-D537 WeakPolarHBondContact OD1-CA 3.2Å; D537-S539 PolarHBondContact O-N 2.95Å; D537-S539 VanDerWaalsContact O-N 3.12Å; D537-S539 WeakPolarHBondContact OD1-CB 3.42Å; D537-S539 PolarHBondContact OD1-N 3.2Å; D537-S539 PolarHBondContact OD1-OG 3.31Å; D537-S539 VanDerWaalsContact OD1-OG 3.04Å; D537-S539 PolarHBondContact OD2-OG 2.89Å; D537-V540 HydrophobicContact CB-CG2 4.1Å; D537-V540 WeakPolarHBondContact O-CB 3.47Å; D537-V540 PolarHBondContact O-N 3.03Å; D537-V540 VanDerWaalsContact O-N 3.11Å; D537-Y541 WeakPolarHBondContact O-CD2 3.41Å
538V97.2Very high96.6Very high21 Ų2158.8 Ų58.813%0.12734%0.338CS..Hα-helixtrans-58.3-27.8-178.8-61.70000112.6T367 N368 G369 L371 V540 Y541 E542T367-V538 VanDerWaalsContact OG1-CG1 3.3Å; T367-V538 WeakPolarHBondContact OG1-CG1 3.41Å; N368-V538 PolarHBondContact OD1-N 2.93Å; G369-V538 VanDerWaalsContact C-CG1 3.49Å; G369-V538 WeakPolarHBondContact O-CG1 3.41Å; L371-V538 HydrophobicContact CD2-CG1 3.97Å; L371-V538 HydrophobicContact CG-CG1 4.18Å; V538-V540 PolarHBondContact O-N 2.94Å; V538-V540 VanDerWaalsContact O-N 3.16Å; V538-Y541 PolarHBondContact O-N 2.87Å; V538-E542 PolarHBondContact O-N 3.02Å
539S96.8Very high96.4Very high67 Ų6761.1 Ų61.147%0.46934%0.336SS..Hα-helixtrans-62.2-24.8-179.782.20000113.2D537 Y541D537-S539 PolarHBondContact O-N 2.95Å; D537-S539 VanDerWaalsContact O-N 3.12Å; D537-S539 WeakPolarHBondContact OD1-CB 3.42Å; D537-S539 PolarHBondContact OD1-N 3.2Å; D537-S539 PolarHBondContact OD1-OG 3.31Å; D537-S539 VanDerWaalsContact OD1-OG 3.04Å; D537-S539 PolarHBondContact OD2-OG 2.89Å; S539-Y541 VanDerWaalsContact C-N 3.28Å; S539-Y541 PolarHBondContact O-N 2.81Å
540V97.2Very high95.9Very high95 Ų9567.6 Ų67.658%0.57637%0.367SS*.Hα-helixtrans-67.8-32.9175.31760000111.1D537 V538D537-V540 HydrophobicContact CB-CG2 4.1Å; D537-V540 WeakPolarHBondContact O-CB 3.47Å; D537-V540 PolarHBondContact O-N 3.03Å; D537-V540 VanDerWaalsContact O-N 3.11Å; V538-V540 PolarHBondContact O-N 2.94Å; V538-V540 VanDerWaalsContact O-N 3.16Å
541Y97.8Very high95.8Very high18 Ų1871 Ų717%0.07139%0.385CS..Hα-helixtrans-99.50.5-174.4-52.9-74.1000112.9N384 R387 L388 A391 Y529 L536 D537 V538 S539N384-Y541 VanDerWaalsContact CA-O 3.25Å; N384-Y541 WeakPolarHBondContact CA-O 3.34Å; N384-Y541 WeakPolarHBondContact CB-O 3.25Å; N384-Y541 WeakPolarHBondContact O-CB 3.34Å; R387-Y541 WeakPolarHBondContact CB-O 3.48Å; R387-Y541 WeakPolarHBondContact CD-O 3.36Å; L388-Y541 HydrophobicContact CB-CD1 4.08Å; L388-Y541 HydrophobicContact CB-CE1 4.38Å; L388-Y541 HydrophobicContact CB-CG 4.2Å; L388-Y541 HydrophobicContact CD1-CD1 4.27Å; L388-Y541 HydrophobicContact CD1-CD2 4.44Å; L388-Y541 HydrophobicContact CD1-CE1 3.75Å; L388-Y541 HydrophobicContact CD1-CE2 3.94Å; A391-Y541 HydrophobicContact CB-CE1 4.23Å; Y529-Y541 HydrophobicContact CE1-CE1 4.28Å; Y529-Y541 WeakPolarHBondContact CE1-OH 3.29Å; Y529-Y541 PolarHBondContact OH-OH 3.06Å; L536-Y541 HydrophobicContact CB-CE2 4.49Å; L536-Y541 HydrophobicContact CD2-CE2 4.21Å; D537-Y541 WeakPolarHBondContact O-CD2 3.41Å; V538-Y541 PolarHBondContact O-N 2.87Å; S539-Y541 VanDerWaalsContact C-N 3.28Å; S539-Y541 PolarHBondContact O-N 2.81Å
542E96.7Very high95.6Very high79 Ų7969.2 Ų69.237%0.36938%0.38SS..  trans-64.1134179.9-75.8-57.914700112.8N384 R387 V538N384-E542 PolarHBondContact ND2-OE1 2.83Å; R387-E542 PolarHBondContact NH1-O 3.29Å; V538-E542 PolarHBondContact O-N 3.02Å
543P95.1Very high95.5Very high43 Ų4365.4 Ų65.428%0.27937%0.368SS..  trans-53.9132.5163.7-24.234.6000113.1Q382 R387Q382-P543 HydrophobicContact CB-CB 3.99Å; Q382-P543 HydrophobicContact CB-CG 3.84Å; Q382-P543 VanDerWaalsContact O-CG 3.31Å; Q382-P543 WeakPolarHBondContact O-CG 3.39Å; R387-P543 VanDerWaalsContact CZ-CA 3.41Å; R387-P543 VanDerWaalsContact NH1-CA 3.32Å
544K93.3Very high95.4Very high161 Ų16167.1 Ų67.170%0.738%0.375SS*.  trans-115.619.9179.4-51.7179.1179.5173.40112.7E546K544-E546 VanDerWaalsContact CA-OE2 3.27Å; K544-E546 WeakPolarHBondContact CA-OE2 3.26Å; K544-E546 WeakPolarHBondContact CB-OE1 3.42Å; K544-E546 PolarHBondContact N-OE2 2.78Å
545G92.3Very high95.3Very high63 Ų6368.1 Ų68.165%0.64938%0.376SS*.SBendtrans75.127-179.800000114.3V547G545-V547 VanDerWaalsContact C-N 3.29Å; G545-V547 PolarHBondContact O-N 2.74Å
546E95.4Very high95.2Very high58 Ų5866.4 Ų66.427%0.27136%0.36SS..  trans-67.2-29.1-178.1-6392.7144.400112.7R387 S467 F468 K544R387-E546 IonicContact CZ-OE1 2.78Å; R387-E546 IonicContact CZ-OE2 3.58Å; R387-E546 IonicContact NH1-OE1 3.43Å; R387-E546 PolarHBondContact NH1-OE1 3.2Å; R387-E546 IonicContact NH1-OE2 3.66Å; R387-E546 PolarHBondContact NH1-OE2 3.04Å; R387-E546 IonicContact NH2-OE1 2.79Å; R387-E546 PolarHBondContact NH2-OE1 2.93Å; R387-E546 VanDerWaalsContact NH2-OE1 3.1Å; R387-E546 IonicContact NH2-OE2 2.68Å; R387-E546 PolarHBondContact NH2-OE2 3.33Å; S467-E546 CarbonylContact C-O 3.56Å; S467-E546 WeakPolarHBondContact CA-O 3.49Å; S467-E546 WeakPolarHBondContact CB-O 3.45Å; F468-E546 PolarHBondContact N-O 2.85Å; K544-E546 VanDerWaalsContact CA-OE2 3.27Å; K544-E546 WeakPolarHBondContact CA-OE2 3.26Å; K544-E546 WeakPolarHBondContact CB-OE1 3.42Å; K544-E546 PolarHBondContact N-OE2 2.78Å
547V95.9Very high95Very high15 Ų1570.9 Ų70.99%0.09139%0.385CS..EExtended strand (participates in β ladder)trans-114.9135.8174.2-62.10000109.5Q382 F463 F468 G545 W549Q382-V547 HydrophobicContact CG-CG2 3.4Å; F463-V547 HydrophobicContact CD2-CG1 3.98Å; F463-V547 HydrophobicContact CD2-CG2 4.31Å; F463-V547 HydrophobicContact CE2-CG1 4.48Å; F463-V547 HydrophobicContact CG-CG1 4.46Å; F468-V547 HydrophobicContact CD1-CG1 3.9Å; F468-V547 HydrophobicContact CD2-CB 4.47Å; F468-V547 HydrophobicContact CE1-CB 4.22Å; F468-V547 HydrophobicContact CE1-CG1 3.56Å; F468-V547 HydrophobicContact CE2-CB 4.03Å; F468-V547 HydrophobicContact CE2-CG1 4.26Å; F468-V547 HydrophobicContact CG-CG1 4.37Å; F468-V547 HydrophobicContact CZ-CB 3.89Å; F468-V547 HydrophobicContact CZ-CG1 3.77Å; F468-V547 WeakPolarHBondContact O-CA 3.29Å; G545-V547 VanDerWaalsContact C-N 3.29Å; G545-V547 PolarHBondContact O-N 2.74Å; V547-W549 HydrophobicContact CB-CH2 4.25Å; V547-W549 HydrophobicContact CB-CZ3 4.21Å; V547-W549 HydrophobicContact CG2-CH2 3.84Å; V547-W549 HydrophobicContact CG2-CZ3 3.74Å
548S93.5Very high94.8Very high38 Ų3871.5 Ų71.527%0.26639%0.388SS..EExtended strand (participates in β ladder)trans-141.9144.8177.3610000110.9F468 A470F468-S548 PolarHBondContact O-N 3.1Å; F468-S548 VanDerWaalsContact O-N 3.12Å; A470-S548 PolarHBondContact N-O 2.82Å
549W92.1Very high94.6Very high100 Ų10075.7 Ų75.738%0.37941%0.41SS..EExtended strand (participates in β ladder)trans-111.6126172.6-67.5-102000107.9A451 Y460 P461 F463 F468 A470 V547A451-W549 PolarHBondContact O-NE1 2.8Å; Y460-W549 AromaticContact CE2-CH2 3.95Å; Y460-W549 HydrophobicContact CE2-CH2 3.95Å; Y460-W549 HydrophobicContact CE2-CZ2 4.22Å; Y460-W549 HydrophobicContact CE2-CZ3 4.31Å; Y460-W549 AromaticContact CZ-CH2 3.87Å; Y460-W549 WeakPolarHBondContact OH-CH2 3.44Å; Y460-W549 WeakPolarHBondContact OH-CZ3 3.37Å; P461-W549 HydrophobicContact CG-CZ2 4.23Å; F463-W549 HydrophobicContact CE2-CH2 4.2Å; F463-W549 HydrophobicContact CE2-CZ2 4.24Å; F468-W549 HydrophobicContact CE2-CZ2 4.39Å; F468-W549 HydrophobicContact CZ-CZ2 4.18Å; A470-W549 HydrophobicContact CB-CG 4.24Å; V547-W549 HydrophobicContact CB-CH2 4.25Å; V547-W549 HydrophobicContact CB-CZ3 4.21Å; V547-W549 HydrophobicContact CG2-CH2 3.84Å; V547-W549 HydrophobicContact CG2-CZ3 3.74Å
550Q88.7Confident94.4Very high171 Ų17176.5 Ų76.580%0.79941%0.405SS*.  trans-116.40-176.9-70.1-171.95.500113V469 A470 K471V469-Q550 VanDerWaalsContact CG1-CD 3.42Å; V469-Q550 HydrophobicContact CG1-CG 3.81Å; V469-Q550 VanDerWaalsContact CG1-NE2 3.34Å; A470-Q550 PolarHBondContact O-N 3.2Å; K471-Q550 HydrophobicContact CB-CB 4.38Å; K471-Q550 HydrophobicContact CD-CB 4.47Å; K471-Q550 HydrophobicContact CG-CB 4.42Å

Retrieved 550 of 550 residues in 254.3 ms (Link to these results)

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