G4VME3_SCHMA Loading...

Venom allergen-like (VAL) 27 protein

AlphaFold DB , UniProt , Accession G4VME3, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 182 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
1M52.4Low51.8Low249 Ų249142.5 Ų142.5100%1.22780%0.8SS**  0112.20-74.8164.8102.700106.6
2S41.4Very low52.1Low119 Ų119142.5 Ų142.583%0.83280%0.796SS**  trans-91.9140.7-168.6-56.30000111.2
3S43.7Very low52.6Low79 Ų79141.8 Ų141.855%0.55279%0.788SS**  88.7148126.3-154.70000121.9
4Y51.5Low53.1Low213 Ų213140.1 Ų140.184%0.83578%0.783SS**  trans81.2136.5155.5-55.8-66.1000116.9
5S51.2Low53.3Low98 Ų98144.1 Ų144.169%0.68578%0.783SS**  cis-177.3152.1-11.338.70000108.1
6D52.3Low53.6Low147 Ų147145.1 Ų145.179%0.78679%0.786SS**  trans-46.5144.5173.5-156.8-6.2000116.9
7F51.6Low53.9Low196 Ų196146.5 Ų146.586%0.8679%0.792SS**  trans-158.1102.1161.8-100.2-80.2000109.8
8S54Low54.1Low106 Ų106144.6 Ų144.674%0.74179%0.786SS**  trans-163.1107.8144.2-96.80000113.6
9S57.1Low54.2Low106 Ų106142.9 Ų142.974%0.74179%0.785SS**  trans70.386.2130.7-50.10000118.2V11S9-V11 PolarHBondContact O-N 3.42Å
10V55.6Low54.1Low134 Ų134140.5 Ų140.581%0.81278%0.777SS**  trans-72.9112.1157.4179.70000108.9L12V10-L12 HydrophobicContact CG1-CD1 4.11Å; V10-L12 PolarHBondContact O-N 3.33Å
11V58.7Low53.8Low120 Ų120138.3 Ų138.373%0.72777%0.771SS**  trans-81.2105.1169176.10000108.3S9 L13S9-V11 PolarHBondContact O-N 3.42Å; V11-L13 HydrophobicContact CG1-CG 4.45Å; V11-L13 PolarHBondContact O-N 3.42Å
12L55.2Low53.7Low143 Ų143132.3 Ų132.375%0.74975%0.748SS**  trans-82.699.1173-127.2102.3000109.4V10 V14V10-L12 HydrophobicContact CG1-CD1 4.11Å; V10-L12 PolarHBondContact O-N 3.33Å; L12-V14 HydrophobicContact CD2-CG2 4.45Å; L12-V14 PolarHBondContact O-N 3.26Å
13L58.7Low54.2Low134 Ų134132.3 Ų132.370%0.70274%0.735SS**  trans-77.599.4168.1-87158000109.3V11 Y15V11-L13 HydrophobicContact CG1-CG 4.45Å; V11-L13 PolarHBondContact O-N 3.42Å; L13-Y15 HydrophobicContact CB-CE2 4.42Å; L13-Y15 PolarHBondContact O-N 3.27Å
14V60.6Low54.6Low118 Ų118132.1 Ų132.172%0.71574%0.738SS**  trans-77.1101.7168.9178.30000108.1L12 L16L12-V14 HydrophobicContact CD2-CG2 4.45Å; L12-V14 PolarHBondContact O-N 3.26Å; V14-L16 PolarHBondContact O-N 3.2Å
15Y55.8Low55.1Low200 Ų200130.4 Ų130.478%0.78474%0.735SS**  trans-69.4108.2167.5-82.1-91.3000109L13 L17L13-Y15 HydrophobicContact CB-CE2 4.42Å; L13-Y15 PolarHBondContact O-N 3.27Å; Y15-L17 PolarHBondContact O-N 2.94Å
16L57.7Low56.2Low159 Ų159126 Ų12683%0.83270%0.704SS**  trans-57.3107.9165.7-94147.6000108.9V14 V18V14-L16 PolarHBondContact O-N 3.2Å; L16-V18 VanDerWaalsContact C-N 3.26Å; L16-V18 PolarHBondContact O-N 2.86Å
17L59.3Low57.8Low170 Ų170122.8 Ų122.889%0.8969%0.686SS**  trans-59.491.2162.8-102.8147.1000107.9Y15 C19Y15-L17 PolarHBondContact O-N 2.94Å; L17-C19 VanDerWaalsContact C-N 3.32Å; L17-C19 PolarHBondContact O-N 3.06Å
18V57.8Low59.5Low112 Ų112118.5 Ų118.568%0.67967%0.672SS**  trans-62101163.9178.70000105.9L16 C20L16-V18 VanDerWaalsContact C-N 3.26Å; L16-V18 PolarHBondContact O-N 2.86Å; V18-C20 PolarHBondContact O-N 2.75Å
19C54.5Low61.3Low112 Ų112118.4 Ų118.476%0.75767%0.667SS**  trans-65.580.9164.8-170.10000107L17 C21L17-C19 VanDerWaalsContact C-N 3.32Å; L17-C19 PolarHBondContact O-N 3.06Å; C19-C21 PolarHBondContact O-N 2.91Å
20C52.3Low63.1Low94 Ų94116.4 Ų116.464%0.63565%0.647SS**  trans-63.596.1163-79.70000105.8V18 V22V18-C20 PolarHBondContact O-N 2.75Å; C20-V22 HydrophobicContact CB-CG2 4.43Å; C20-V22 PolarHBondContact O-N 2.79Å
21C48.6Very low65Low95 Ų95112.7 Ų112.764%0.64262%0.618SS**  trans-57.389.1152-61.70000105.6C19 H23C19-C21 PolarHBondContact O-N 2.91Å; C21-H23 PolarHBondContact O-N 3.1Å; C21-H23 PolarHBondContact O-ND1 3.28Å
22V50Low66.8Low124 Ų124111.5 Ų111.575%0.75261%0.608SS**  trans-58.891.5167.8-178.80000104.2C20 A24C20-V22 HydrophobicContact CB-CG2 4.43Å; C20-V22 PolarHBondContact O-N 2.79Å; V22-A24 PolarHBondContact O-N 2.78Å
23H52.2Low68.9Low119 Ų119107.6 Ų107.655%0.55159%0.586SS**  trans-58.998.4158.6-80.169.8000103C21 K25 D77C21-H23 PolarHBondContact O-N 3.1Å; C21-H23 PolarHBondContact O-ND1 3.28Å; H23-K25 PolarHBondContact O-N 2.99Å; H23-D77 IonicContact CD2-OD1 3.85Å; H23-D77 IonicContact CD2-OD2 3.84Å
24A52.9Low70.8Confident75 Ų75101.2 Ų101.262%0.6255%0.552SS**  trans-60.897.6174.900000105.1V22 L26V22-A24 PolarHBondContact O-N 2.78Å; A24-L26 PolarHBondContact O-N 2.73Å
25K62Low72.6Confident177 Ų17797.2 Ų97.277%0.7753%0.527SS*.  trans-47.9142.6164.8-90.2-176.8172.6178.10106.8H23 D27H23-K25 PolarHBondContact O-N 2.99Å; K25-D27 PolarHBondContact O-N 3.32Å
26L74.3Confident74.6Confident6 Ų690.9 Ų90.93%0.03151%0.509CS..  trans-40.6115.2168-169.780.8000109.4A24 M30 R31 L34 W64 C149 V151A24-L26 PolarHBondContact O-N 2.73Å; L26-M30 HydrophobicContact CD1-CB 3.43Å; L26-M30 VanDerWaalsContact CD1-CB 3.43Å; L26-M30 HydrophobicContact CD1-CG 4.33Å; L26-M30 HydrophobicContact CD1-SD 3.99Å; L26-M30 HydrophobicContact CG-CB 3.92Å; L26-R31 HydrophobicContact CD2-CB 3.9Å; L26-R31 HydrophobicContact CD2-CG 4.49Å; L26-L34 HydrophobicContact CD1-CD1 4.26Å; L26-W64 HydrophobicContact CD2-CH2 3.71Å; L26-W64 HydrophobicContact CD2-CZ2 3.56Å; L26-C149 WeakPolarHBondContact CD2-O 3.24Å; L26-V151 HydrophobicContact CD1-CB 3.8Å; L26-V151 HydrophobicContact CD1-CG2 3.63Å
27D84.2Confident76.6Confident79 Ų7985 Ų8542%0.42248%0.478SS..  trans-75.8162.5177.571.431000110.3K25 T29 M30 R31K25-D27 PolarHBondContact O-N 3.32Å; D27-T29 PolarHBondContact O-N 2.84Å; D27-T29 VanDerWaalsContact O-N 3.12Å; D27-T29 WeakPolarHBondContact OD1-CA 3.39Å; D27-T29 WeakPolarHBondContact OD1-CB 3.34Å; D27-T29 PolarHBondContact OD1-N 3Å; D27-M30 PolarHBondContact O-N 3.19Å; D27-M30 VanDerWaalsContact O-N 3.17Å; D27-M30 WeakPolarHBondContact OD1-CG 3.47Å; D27-M30 PolarHBondContact OD1-N 3.45Å; D27-R31 PolarHBondContact O-N 3.41Å
28D88.9Confident78.4Confident105 Ų10576.9 Ų76.956%0.56144%0.436SS*.Hα-helixtrans-60.2-25.3-177.9-66.5-19.3000112.2R31 N32D28-R31 IonicContact OD1-CZ 2.75Å; D28-R31 IonicContact OD1-NH1 3.8Å; D28-R31 PolarHBondContact OD1-NH1 3.43Å; D28-N32 VanDerWaalsContact O-CB 3.32Å; D28-N32 WeakPolarHBondContact O-CB 3.44Å; D28-N32 PolarHBondContact O-N 3.29Å; D28-N32 PolarHBondContact O-ND2 3.14Å
29T91.3Very high80.4Confident104 Ų10473.4 Ų73.464%0.63841%0.413SS*.Hα-helixtrans-68.5-49.6176.9-530000110.5D27 R31 N32 E33D27-T29 PolarHBondContact O-N 2.84Å; D27-T29 VanDerWaalsContact O-N 3.12Å; D27-T29 WeakPolarHBondContact OD1-CA 3.39Å; D27-T29 WeakPolarHBondContact OD1-CB 3.34Å; D27-T29 PolarHBondContact OD1-N 3Å; T29-R31 VanDerWaalsContact C-N 3.34Å; T29-R31 PolarHBondContact O-N 3.38Å; T29-N32 PolarHBondContact O-N 2.76Å; T29-E33 WeakPolarHBondContact O-CB 3.44Å; T29-E33 PolarHBondContact O-N 2.63Å
30M94.4Very high82.5Confident65 Ų6573.9 Ų73.932%0.3240%0.403SS..Hα-helixtrans-64-40.1177.6-65.5-175.6-178.200111.6L26 D27 N32 E33 L34 I107 V151L26-M30 HydrophobicContact CD1-CB 3.43Å; L26-M30 VanDerWaalsContact CD1-CB 3.43Å; L26-M30 HydrophobicContact CD1-CG 4.33Å; L26-M30 HydrophobicContact CD1-SD 3.99Å; L26-M30 HydrophobicContact CG-CB 3.92Å; D27-M30 PolarHBondContact O-N 3.19Å; D27-M30 VanDerWaalsContact O-N 3.17Å; D27-M30 WeakPolarHBondContact OD1-CG 3.47Å; D27-M30 PolarHBondContact OD1-N 3.45Å; M30-N32 PolarHBondContact O-N 2.73Å; M30-E33 PolarHBondContact O-N 3.27Å; M30-L34 WeakPolarHBondContact O-CB 3.44Å; M30-L34 WeakPolarHBondContact O-CG 3.34Å; M30-L34 PolarHBondContact O-N 3.26Å; M30-I107 HydrophobicContact CB-CD1 3.89Å; M30-I107 HydrophobicContact CG-CD1 3.78Å; M30-I107 HydrophobicContact SD-CD1 4.18Å; M30-V151 HydrophobicContact SD-CB 4.34Å; M30-V151 HydrophobicContact SD-CG1 4.4Å
31R96.5Very high84.7Confident55 Ų5569.5 Ų69.521%0.20837%0.373CS..Hα-helixtrans-56.6-50.7174-177175.3-57.5113.710111.4L26 D27 D28 T29 L34 L35 W64 E69L26-R31 HydrophobicContact CD2-CB 3.9Å; L26-R31 HydrophobicContact CD2-CG 4.49Å; D27-R31 PolarHBondContact O-N 3.41Å; D28-R31 IonicContact OD1-CZ 2.75Å; D28-R31 IonicContact OD1-NH1 3.8Å; D28-R31 PolarHBondContact OD1-NH1 3.43Å; T29-R31 VanDerWaalsContact C-N 3.34Å; T29-R31 PolarHBondContact O-N 3.38Å; R31-L34 PolarHBondContact O-N 3.28Å; R31-L35 WeakPolarHBondContact O-CB 3.48Å; R31-L35 PolarHBondContact O-N 3.4Å; R31-W64 HydrophobicContact CB-CH2 4.38Å; R31-W64 HydrophobicContact CB-CZ2 4.33Å; R31-W64 HydrophobicContact CG-CD2 3.52Å; R31-W64 VanDerWaalsContact CG-CE2 3.42Å; R31-W64 HydrophobicContact CG-CE3 3.83Å; R31-W64 HydrophobicContact CG-CG 4.01Å; R31-W64 HydrophobicContact CG-CH2 3.85Å; R31-W64 HydrophobicContact CG-CZ2 3.61Å; R31-W64 HydrophobicContact CG-CZ3 3.98Å; R31-E69 IonicContact CZ-OE1 3.76Å; R31-E69 IonicContact CZ-OE2 3.51Å; R31-E69 IonicContact NE-OE1 3.68Å; R31-E69 IonicContact NE-OE2 3.74Å; R31-E69 PolarHBondContact NE-OE2 3.08Å; R31-E69 IonicContact NH2-OE1 2.65Å; R31-E69 PolarHBondContact NH2-OE1 3.44Å; R31-E69 IonicContact NH2-OE2 3.68Å; R31-E69 PolarHBondContact NH2-OE2 3.36Å; R31-E69 VanDerWaalsContact NH2-OE2 3.15Å
32N96.3Very high87.1Confident96 Ų9665.1 Ų65.151%0.51334%0.343SS..Hα-helixtrans-65.7-39.1-180-74.2-31000112.2D28 T29 M30 T36D28-N32 VanDerWaalsContact O-CB 3.32Å; D28-N32 WeakPolarHBondContact O-CB 3.44Å; D28-N32 PolarHBondContact O-N 3.29Å; D28-N32 PolarHBondContact O-ND2 3.14Å; T29-N32 PolarHBondContact O-N 2.76Å; M30-N32 PolarHBondContact O-N 2.73Å; N32-T36 WeakPolarHBondContact O-CB 3.27Å; N32-T36 PolarHBondContact O-N 2.89Å; N32-T36 PolarHBondContact O-OG1 3.17Å
33E97.7Very high89.4Confident60 Ų6063.4 Ų63.428%0.2833%0.327SS..Hα-helixtrans-61.6-51175.8179.8168.5-148.100111.2T29 M30 L35 T36 L37 I107 K108T29-E33 WeakPolarHBondContact O-CB 3.44Å; T29-E33 PolarHBondContact O-N 2.63Å; M30-E33 PolarHBondContact O-N 3.27Å; E33-L35 PolarHBondContact O-N 3.29Å; E33-T36 WeakPolarHBondContact O-CB 3.43Å; E33-T36 PolarHBondContact O-N 3.16Å; E33-L37 HydrophobicContact CG-CD1 3.9Å; E33-L37 HydrophobicContact CG-CG 4.38Å; E33-L37 WeakPolarHBondContact O-CB 3.02Å; E33-L37 VanDerWaalsContact O-CG 3.29Å; E33-L37 WeakPolarHBondContact O-CG 3.33Å; E33-L37 PolarHBondContact O-N 3.46Å; E33-I107 HydrophobicContact CG-CG2 4.29Å; E33-K108 WeakPolarHBondContact OE1-CE 3.44Å; E33-K108 WeakPolarHBondContact OE1-CG 3.27Å; E33-K108 IonicContact OE1-NZ 2.9Å
34L98.5Very high91.5Very high0 Ų059 Ų590%031%0.309CS..Hα-helixtrans-61.4-46.8179.5-77.6162.9000111.5L26 M30 R31 T36 L37 H38 W64 I107 C149 V151L26-L34 HydrophobicContact CD1-CD1 4.26Å; M30-L34 WeakPolarHBondContact O-CB 3.44Å; M30-L34 WeakPolarHBondContact O-CG 3.34Å; M30-L34 PolarHBondContact O-N 3.26Å; R31-L34 PolarHBondContact O-N 3.28Å; L34-T36 VanDerWaalsContact C-N 3.3Å; L34-T36 PolarHBondContact O-N 3.2Å; L34-L37 PolarHBondContact O-N 3.09Å; L34-H38 PolarHBondContact O-N 3.2Å; L34-H38 PolarHBondContact O-ND1 3.13Å; L34-W64 HydrophobicContact CB-CH2 4.45Å; L34-W64 HydrophobicContact CB-CZ3 4.1Å; L34-I107 HydrophobicContact CD1-CD1 4.42Å; L34-I107 HydrophobicContact CD2-CG2 3.58Å; L34-I107 HydrophobicContact CG-CG2 3.89Å; L34-C149 HydrophobicContact CD1-CB 3.67Å; L34-V151 HydrophobicContact CD1-CG2 3.86Å
35L98.6Very high93.7Very high34 Ų3455.4 Ų55.418%0.17828%0.28CS..Hα-helixtrans-60.7-41.4176.5-174.862000111.9R31 E33 H38 N39 L62 W64 V147R31-L35 WeakPolarHBondContact O-CB 3.48Å; R31-L35 PolarHBondContact O-N 3.4Å; E33-L35 PolarHBondContact O-N 3.29Å; L35-H38 PolarHBondContact O-N 2.77Å; L35-N39 WeakPolarHBondContact O-CB 3.3Å; L35-N39 PolarHBondContact O-N 3.42Å; L35-N39 PolarHBondContact O-ND2 3.12Å; L35-L62 HydrophobicContact CD1-CB 4.49Å; L35-L62 WeakPolarHBondContact CD1-O 3.23Å; L35-W64 HydrophobicContact CB-CE3 4.1Å; L35-W64 HydrophobicContact CD1-CE3 4.45Å; L35-W64 HydrophobicContact CD2-CB 4.31Å; L35-V147 HydrophobicContact CD1-CG1 3.88Å
36T98.6Very high95.3Very high67 Ų6751.7 Ų51.741%0.41126%0.261SS..Hα-helixtrans-62.7-44.6177.4-64.10000111.4N32 E33 L34 N39 K40N32-T36 WeakPolarHBondContact O-CB 3.27Å; N32-T36 PolarHBondContact O-N 2.89Å; N32-T36 PolarHBondContact O-OG1 3.17Å; E33-T36 WeakPolarHBondContact O-CB 3.43Å; E33-T36 PolarHBondContact O-N 3.16Å; L34-T36 VanDerWaalsContact C-N 3.3Å; L34-T36 PolarHBondContact O-N 3.2Å; T36-N39 PolarHBondContact O-N 3.27Å; T36-K40 HydrophobicContact CG2-CD 4.02Å; T36-K40 HydrophobicContact CG2-CG 4.38Å; T36-K40 WeakPolarHBondContact O-CB 3.29Å; T36-K40 VanDerWaalsContact O-CG 3.31Å; T36-K40 WeakPolarHBondContact O-CG 3.36Å; T36-K40 PolarHBondContact O-N 3.24Å
37L98.8Very high96.4Very high36 Ų3654.7 Ų54.719%0.18828%0.277CS..Hα-helixtrans-61.9-45.4178.3-73.3170.3000111.7E33 L34 N39 K40 A41 I107 F111E33-L37 HydrophobicContact CG-CD1 3.9Å; E33-L37 HydrophobicContact CG-CG 4.38Å; E33-L37 WeakPolarHBondContact O-CB 3.02Å; E33-L37 VanDerWaalsContact O-CG 3.29Å; E33-L37 WeakPolarHBondContact O-CG 3.33Å; E33-L37 PolarHBondContact O-N 3.46Å; L34-L37 PolarHBondContact O-N 3.09Å; L37-N39 PolarHBondContact O-N 3.31Å; L37-K40 PolarHBondContact O-N 3.41Å; L37-A41 PolarHBondContact O-N 3.31Å; L37-I107 HydrophobicContact CD1-CG2 3.9Å; L37-F111 HydrophobicContact CB-CD1 3.77Å; L37-F111 HydrophobicContact CB-CD2 3.85Å; L37-F111 HydrophobicContact CB-CE1 3.73Å; L37-F111 HydrophobicContact CB-CE2 3.82Å; L37-F111 HydrophobicContact CB-CG 3.84Å; L37-F111 HydrophobicContact CB-CZ 3.77Å; L37-F111 HydrophobicContact CD1-CB 3.95Å; L37-F111 HydrophobicContact CD1-CD1 4.28Å; L37-F111 HydrophobicContact CD1-CD2 4.35Å; L37-F111 HydrophobicContact CD1-CG 3.91Å; L37-F111 HydrophobicContact CD2-CD1 4.26Å; L37-F111 HydrophobicContact CG-CD1 4.32Å; L37-F111 HydrophobicContact CG-CG 4.37Å; L37-F111 WeakPolarHBondContact O-CZ 3.29Å
38H98.8Very high97Very high0 Ų052.6 Ų52.60%027%0.274CS..Hα-helixtrans-57.1-49.6174.7-76.886.3000112L34 L35 K40 A41 R42 L62 F111 L139 Y167L34-H38 PolarHBondContact O-N 3.2Å; L34-H38 PolarHBondContact O-ND1 3.13Å; L35-H38 PolarHBondContact O-N 2.77Å; H38-K40 VanDerWaalsContact C-N 3.34Å; H38-K40 PolarHBondContact O-N 3.49Å; H38-A41 PolarHBondContact O-N 3.04Å; H38-R42 WeakPolarHBondContact O-CG 3.44Å; H38-R42 PolarHBondContact O-N 2.91Å; H38-L62 HydrophobicContact CB-CD1 4.2Å; H38-F111 HydrophobicContact CB-CE2 4.5Å; H38-F111 AromaticContact CD2-CE2 3.93Å; H38-F111 AromaticContact CE1-CE2 3.56Å; H38-F111 AromaticContact CG-CE2 3.78Å; H38-F111 AromaticContact ND1-CE2 3.53Å; H38-F111 AromaticContact NE2-CE2 3.79Å; H38-L139 WeakPolarHBondContact CD2-CD2 3.49Å; H38-L139 VanDerWaalsContact NE2-CD2 3.33Å; H38-L139 WeakPolarHBondContact NE2-CD2 3.44Å; H38-Y167 AromaticContact CD2-CE1 3.58Å; H38-Y167 AromaticContact NE2-CE1 3.29Å; H38-Y167 VanDerWaalsContact NE2-CE1 3.29Å; H38-Y167 WeakPolarHBondContact NE2-CE1 3.45Å; H38-Y167 AromaticContact NE2-CZ 3.45Å; H38-Y167 PolarHBondContact NE2-OH 3.04Å
39N98.8Very high97.4Very high38 Ų3853.4 Ų53.420%0.20328%0.275CS..Hα-helixtrans-70.6-31-176.6-73.2-24.7000112.5L35 T36 L37 Q43 P61 L62L35-N39 WeakPolarHBondContact O-CB 3.3Å; L35-N39 PolarHBondContact O-N 3.42Å; L35-N39 PolarHBondContact O-ND2 3.12Å; T36-N39 PolarHBondContact O-N 3.27Å; L37-N39 PolarHBondContact O-N 3.31Å; N39-Q43 VanDerWaalsContact O-CB 3.26Å; N39-Q43 WeakPolarHBondContact O-CB 3.5Å; N39-Q43 PolarHBondContact O-N 3.16Å; N39-P61 HydrophobicContact CB-CB 4.39Å; N39-P61 VanDerWaalsContact OD1-CA 3.24Å; N39-P61 WeakPolarHBondContact OD1-CA 3.39Å; N39-P61 WeakPolarHBondContact OD1-CB 3.36Å; N39-L62 PolarHBondContact ND2-O 2.89Å; N39-L62 PolarHBondContact OD1-N 3.16Å
40K98.6Very high97.7Very high122 Ų12249.1 Ų49.153%0.5325%0.248SC..Hα-helixtrans-64.4-46168.8-77.6178.8177.81790111.8T36 L37 H38 R42 Q43 S44T36-K40 HydrophobicContact CG2-CD 4.02Å; T36-K40 HydrophobicContact CG2-CG 4.38Å; T36-K40 WeakPolarHBondContact O-CB 3.29Å; T36-K40 VanDerWaalsContact O-CG 3.31Å; T36-K40 WeakPolarHBondContact O-CG 3.36Å; T36-K40 PolarHBondContact O-N 3.24Å; L37-K40 PolarHBondContact O-N 3.41Å; H38-K40 VanDerWaalsContact C-N 3.34Å; H38-K40 PolarHBondContact O-N 3.49Å; K40-R42 VanDerWaalsContact C-N 3.35Å; K40-R42 PolarHBondContact O-N 2.65Å; K40-Q43 WeakPolarHBondContact O-CB 3.44Å; K40-Q43 PolarHBondContact O-N 3.3Å; K40-S44 PolarHBondContact O-N 3.39Å; K40-S44 PolarHBondContact O-OG 3.23Å
41A98.6Very high97.8Very high2 Ų254.9 Ų54.92%0.01727%0.272CS..Hα-helixtrans-59.4-44.7177.200000112.2L37 H38 Q43 S44 V45 F111 L115L37-A41 PolarHBondContact O-N 3.31Å; H38-A41 PolarHBondContact O-N 3.04Å; A41-Q43 VanDerWaalsContact C-N 3.35Å; A41-Q43 PolarHBondContact O-N 3.02Å; A41-S44 WeakPolarHBondContact O-CB 3.47Å; A41-S44 PolarHBondContact O-N 2.8Å; A41-V45 PolarHBondContact O-N 3.02Å; A41-F111 HydrophobicContact CB-CE1 4.24Å; A41-F111 HydrophobicContact CB-CZ 4.12Å; A41-L115 HydrophobicContact CB-CD1 3.97Å; A41-L115 HydrophobicContact CB-CD2 4.42Å
42R98.6Very high97.7Very high4 Ų455 Ų552%0.01529%0.29CS..Hα-helixtrans-65.9-36.6176.2-66.617371.389.3-7.9112.2H38 K40 V45 R46 I59 K60 L139 W141 T144H38-R42 WeakPolarHBondContact O-CG 3.44Å; H38-R42 PolarHBondContact O-N 2.91Å; K40-R42 VanDerWaalsContact C-N 3.35Å; K40-R42 PolarHBondContact O-N 2.65Å; R42-V45 WeakPolarHBondContact O-CG2 3.43Å; R42-R46 PolarHBondContact O-N 3.02Å; R42-I59 HydrophobicContact CB-CD1 4.03Å; R42-I59 HydrophobicContact CB-CG1 4.31Å; R42-I59 HydrophobicContact CG-CD1 3.91Å; R42-I59 HydrophobicContact CG-CG1 4.4Å; R42-I59 VanDerWaalsContact NH2-CG1 3.31Å; R42-I59 WeakPolarHBondContact O-CG2 3.31Å; R42-K60 PolarHBondContact NE-O 2.8Å; R42-K60 PolarHBondContact NH2-O 3.15Å; R42-L139 WeakPolarHBondContact CG-O 3.33Å; R42-L139 PolarHBondContact NH1-O 3.23Å; R42-W141 PolarHBondContact NH1-O 2.82Å; R42-T144 PolarHBondContact NH2-O 3.19Å
43Q98.2Very high97.7Very high88 Ų8851.3 Ų51.341%0.41127%0.269SS..Hα-helixtrans-65.8-37.6172.2-176174.931.700111.9N39 K40 A41 R46 N47N39-Q43 VanDerWaalsContact O-CB 3.26Å; N39-Q43 WeakPolarHBondContact O-CB 3.5Å; N39-Q43 PolarHBondContact O-N 3.16Å; K40-Q43 WeakPolarHBondContact O-CB 3.44Å; K40-Q43 PolarHBondContact O-N 3.3Å; A41-Q43 VanDerWaalsContact C-N 3.35Å; A41-Q43 PolarHBondContact O-N 3.02Å; Q43-R46 WeakPolarHBondContact O-CB 3.35Å; Q43-R46 PolarHBondContact O-N 2.75Å; Q43-N47 WeakPolarHBondContact O-CB 3.44Å; Q43-N47 PolarHBondContact O-N 3.42Å; Q43-N47 PolarHBondContact O-OD1 2.99Å
44S98Very high97.7Very high25 Ų2549.4 Ų49.418%0.17526%0.262CS..Hα-helixtrans-63.9-40.4178.7-69.10000113.1K40 A41 N47 G48 Q49K40-S44 PolarHBondContact O-N 3.39Å; K40-S44 PolarHBondContact O-OG 3.23Å; A41-S44 WeakPolarHBondContact O-CB 3.47Å; A41-S44 PolarHBondContact O-N 2.8Å; S44-N47 PolarHBondContact O-N 3.49Å; S44-G48 PolarHBondContact O-N 2.75Å; S44-Q49 PolarHBondContact O-N 3.1Å; S44-Q49 PolarHBondContact OG-OE1 2.84Å; S44-Q49 VanDerWaalsContact OG-OE1 3.04Å
45V97.6Very high97.7Very high1 Ų156.4 Ų56.41%0.00629%0.289CS..Hα-helixtrans-68.2-37172.8-66.10000112.3A41 R42 N47 G48 L50 R55 A56 I59 Y136 V140 Y179A41-V45 PolarHBondContact O-N 3.02Å; R42-V45 WeakPolarHBondContact O-CG2 3.43Å; V45-N47 VanDerWaalsContact C-N 3.27Å; V45-N47 PolarHBondContact O-N 2.98Å; V45-G48 PolarHBondContact O-N 2.98Å; V45-L50 HydrophobicContact CG1-CD1 3.58Å; V45-L50 HydrophobicContact CG1-CG 4.2Å; V45-R55 WeakPolarHBondContact O-CA 3.34Å; V45-A56 HydrophobicContact CB-CB 4.46Å; V45-A56 HydrophobicContact CG2-CB 4.16Å; V45-A56 PolarHBondContact O-N 2.97Å; V45-A56 VanDerWaalsContact O-N 3.08Å; V45-I59 HydrophobicContact CG2-CD1 3.85Å; V45-I59 HydrophobicContact CG2-CG2 4.13Å; V45-Y136 HydrophobicContact CG1-CE2 4.48Å; V45-V140 HydrophobicContact CG1-CB 4.41Å; V45-V140 HydrophobicContact CG1-CG1 3.89Å; V45-V140 HydrophobicContact CG2-CB 4.27Å; V45-V140 HydrophobicContact CG2-CG1 4.08Å; V45-Y179 HydrophobicContact CB-CE1 4.18Å; V45-Y179 HydrophobicContact CG1-CE1 4.22Å; V45-Y179 HydrophobicContact CG2-CE1 4.33Å
46R97Very high97.6Very high99 Ų9955 Ų5537%0.37428%0.282SS..Hα-helixtrans-61.9-37.7174.4-170178.866.51790.8112.3R42 Q43 G48 R55 I59R42-R46 PolarHBondContact O-N 3.02Å; Q43-R46 WeakPolarHBondContact O-CB 3.35Å; Q43-R46 PolarHBondContact O-N 2.75Å; R46-G48 VanDerWaalsContact C-N 3.35Å; R46-R55 PolarHBondContact O-NE 2.65Å; R46-I59 HydrophobicContact CB-CG2 3.91Å; R46-I59 HydrophobicContact CG-CG2 4.49Å
47N96.8Very high97.4Very high68 Ų6855.1 Ų55.136%0.36428%0.282SS..THydrogen-bonded Turntrans-85.6-4.2-179-66.9-4.5000113.4Q43 S44 V45 Q49Q43-N47 WeakPolarHBondContact O-CB 3.44Å; Q43-N47 PolarHBondContact O-N 3.42Å; Q43-N47 PolarHBondContact O-OD1 2.99Å; S44-N47 PolarHBondContact O-N 3.49Å; V45-N47 VanDerWaalsContact C-N 3.27Å; V45-N47 PolarHBondContact O-N 2.98Å; N47-Q49 HydrophobicContact CB-CG 3.78Å
48G96.5Very high97.1Very high36 Ų3655 Ų5537%0.37129%0.285SS..THydrogen-bonded Turntrans69.132.5-178.500000113.8S44 V45 R46S44-G48 PolarHBondContact O-N 2.75Å; V45-G48 PolarHBondContact O-N 2.98Å; R46-G48 VanDerWaalsContact C-N 3.35Å
49Q97.4Very high97Very high121 Ų12155.3 Ų55.357%0.56529%0.286SS*.  trans-91.6-9.2-174.5-66.6175.3-34.200113.6S44 N47S44-Q49 PolarHBondContact O-N 3.1Å; S44-Q49 PolarHBondContact OG-OE1 2.84Å; S44-Q49 VanDerWaalsContact OG-OE1 3.04Å; N47-Q49 HydrophobicContact CB-CG 3.78Å
50L96.9Very high96.9Very high15 Ų1561 Ų618%0.07931%0.309CS..SBendtrans-96.5113.7175.7-58.3-169.2000109.2V45 G52 Q53 L115 Y118 Y136V45-L50 HydrophobicContact CG1-CD1 3.58Å; V45-L50 HydrophobicContact CG1-CG 4.2Å; L50-G52 PolarHBondContact O-N 2.65Å; L50-Q53 HydrophobicContact CB-CB 4.08Å; L50-Q53 HydrophobicContact CB-CG 4.05Å; L50-Q53 PolarHBondContact O-N 3.15Å; L50-Q53 VanDerWaalsContact O-N 3.11Å; L50-L115 HydrophobicContact CD1-CD1 4Å; L50-Y118 HydrophobicContact CB-CD2 3.99Å; L50-Y118 HydrophobicContact CB-CE2 4.14Å; L50-Y118 HydrophobicContact CB-CG 4.33Å; L50-Y118 HydrophobicContact CD1-CD1 4.22Å; L50-Y118 HydrophobicContact CD1-CG 4.07Å; L50-Y118 HydrophobicContact CD2-CD1 4.31Å; L50-Y118 HydrophobicContact CD2-CE1 4.19Å; L50-Y136 HydrophobicContact CD1-CE2 3.75Å
51F96.1Very high96.9Very high186 Ų18659.3 Ų59.382%0.81631%0.311SS*.THydrogen-bonded Turntrans-57135.8-179.9-179.2-98.2000111.2Q53 Y118F51-Q53 PolarHBondContact O-N 2.9Å; F51-Y118 WeakPolarHBondContact O-CE2 3.36Å
52G95.5Very high96.9Very high57 Ų5759.5 Ų59.559%0.58831%0.311SS*.THydrogen-bonded Turntrans78.9-5.9-178.200000115.3L50L50-G52 PolarHBondContact O-N 2.65Å
53Q97.1Very high96.9Very high18 Ų1865.7 Ų65.78%0.08434%0.341CS..  trans-106.2132.4178-56.6-58.6-39.600110.7L50 F51 Y118 Y121 Y136L50-Q53 HydrophobicContact CB-CB 4.08Å; L50-Q53 HydrophobicContact CB-CG 4.05Å; L50-Q53 PolarHBondContact O-N 3.15Å; L50-Q53 VanDerWaalsContact O-N 3.11Å; F51-Q53 PolarHBondContact O-N 2.9Å; Q53-Y118 HydrophobicContact CG-CD2 4.08Å; Q53-Y118 PolarHBondContact NE2-O 3.36Å; Q53-Y121 PolarHBondContact NE2-O 3.46Å; Q53-Y136 WeakPolarHBondContact CG-OH 3.48Å
54P97.1Very high97Very high21 Ų2163.7 Ų63.714%0.13633%0.329CS..PPolyproline II helixtrans-70.8159.4177.729.3-34000111.5A56 F123 Y179 T181P54-A56 PolarHBondContact O-N 2.94Å; P54-F123 VanDerWaalsContact CD-CG 3.44Å; P54-F123 HydrophobicContact CG-CB 4.03Å; P54-F123 HydrophobicContact CG-CD1 3.37Å; P54-F123 HydrophobicContact CG-CD2 3.64Å; P54-F123 HydrophobicContact CG-CE1 3.64Å; P54-F123 HydrophobicContact CG-CE2 3.91Å; P54-F123 HydrophobicContact CG-CG 3.37Å; P54-F123 HydrophobicContact CG-CZ 3.91Å; P54-Y179 HydrophobicContact CG-CE2 4.35Å; P54-Y179 WeakPolarHBondContact O-CE2 3.24Å; P54-Y179 PolarHBondContact O-OH 2.88Å; P54-T181 HydrophobicContact CB-CG2 3.65Å; P54-T181 HydrophobicContact CG-CG2 3.45Å; P54-T181 VanDerWaalsContact CG-CG2 3.45Å
55R97.5Very high97Very high147 Ų14763.3 Ų63.356%0.55533%0.325SS*.PPolyproline II helixtrans-67129.5177.5-72.3-174.465.2-171.2-2.9111.2V45 R46 T181V45-R55 WeakPolarHBondContact O-CA 3.34Å; R46-R55 PolarHBondContact O-NE 2.65Å; R55-T181 WeakPolarHBondContact O-CA 3.37Å
56A97.3Very high97Very high3 Ų368 Ų683%0.02535%0.354CS..BIsolated β-bridgetrans-77.1135.317000000111V45 P54 I59 Y179 R180V45-A56 HydrophobicContact CB-CB 4.46Å; V45-A56 HydrophobicContact CG2-CB 4.16Å; V45-A56 PolarHBondContact O-N 2.97Å; V45-A56 VanDerWaalsContact O-N 3.08Å; P54-A56 PolarHBondContact O-N 2.94Å; A56-I59 HydrophobicContact CB-CB 3.97Å; A56-I59 HydrophobicContact CB-CG2 3.58Å; A56-Y179 HydrophobicContact CB-CD1 4.44Å; A56-Y179 HydrophobicContact CB-CD2 3.42Å; A56-Y179 VanDerWaalsContact CB-CD2 3.42Å; A56-Y179 HydrophobicContact CB-CE2 3.75Å; A56-Y179 HydrophobicContact CB-CG 3.79Å; A56-R180 WeakPolarHBondContact CA-O 3.33Å
57V95.2Very high97Very high70 Ų7066.6 Ų66.642%0.42435%0.351SS..SBendtrans-86.7-33.4-178.9-62.80000114R180 T182V57-R180 HydrophobicContact CG2-CB 3.54Å; V57-R180 PolarHBondContact N-O 3.11Å; V57-T182 HydrophobicContact CG1-CG2 3.37Å
58S92.5Very high97.1Very high35 Ų3563.3 Ų63.325%0.24533%0.334CS..SBendtrans-139.715.1-168.949.10000115.5K60 E142 R180S58-K60 PolarHBondContact O-N 3.17Å; S58-E142 VanDerWaalsContact C-OE1 3.28Å; S58-E142 WeakPolarHBondContact CB-OE1 3.47Å; S58-E142 PolarHBondContact OG-OE1 3.22Å; S58-R180 PolarHBondContact OG-NE 3.34Å; S58-R180 PolarHBondContact OG-NH2 3.44Å
59I96.4Very high97.2Very high5 Ų562.6 Ų62.63%0.02632%0.321CS..PPolyproline II helixtrans-62.2121.2177.6-162.5171.6000110.9R42 V45 R46 A56 V140R42-I59 HydrophobicContact CB-CD1 4.03Å; R42-I59 HydrophobicContact CB-CG1 4.31Å; R42-I59 HydrophobicContact CG-CD1 3.91Å; R42-I59 HydrophobicContact CG-CG1 4.4Å; R42-I59 VanDerWaalsContact NH2-CG1 3.31Å; R42-I59 WeakPolarHBondContact O-CG2 3.31Å; V45-I59 HydrophobicContact CG2-CD1 3.85Å; V45-I59 HydrophobicContact CG2-CG2 4.13Å; R46-I59 HydrophobicContact CB-CG2 3.91Å; R46-I59 HydrophobicContact CG-CG2 4.49Å; A56-I59 HydrophobicContact CB-CB 3.97Å; A56-I59 HydrophobicContact CB-CG2 3.58Å; I59-V140 HydrophobicContact CD1-CB 4.05Å; I59-V140 VanDerWaalsContact CD1-O 3.25Å; I59-V140 WeakPolarHBondContact CD1-O 3.31Å
60K97.2Very high97.2Very high157 Ų15763 Ų6368%0.68332%0.317SS*.PPolyproline II helixtrans-94.6152.3-176.3-64.9-177.6-177176.20111.4R42 S58R42-K60 PolarHBondContact NE-O 2.8Å; R42-K60 PolarHBondContact NH2-O 3.15Å; S58-K60 PolarHBondContact O-N 3.17Å
61P98.4Very high97.2Very high87 Ų8764.3 Ų64.357%0.56532%0.322SS*.PPolyproline II helixtrans-60145.916927.8-34.8000111N39N39-P61 HydrophobicContact CB-CB 4.39Å; N39-P61 VanDerWaalsContact OD1-CA 3.24Å; N39-P61 WeakPolarHBondContact OD1-CA 3.39Å; N39-P61 WeakPolarHBondContact OD1-CB 3.36Å
62L98.8Very high97.3Very high6 Ų655.4 Ų55.43%0.03128%0.283CS..PPolyproline II helixtrans-75.9152.8172-55.5-176.4000110.5L35 H38 N39 T144 T145 V147 Y167L35-L62 HydrophobicContact CD1-CB 4.49Å; L35-L62 WeakPolarHBondContact CD1-O 3.23Å; H38-L62 HydrophobicContact CB-CD1 4.2Å; N39-L62 PolarHBondContact ND2-O 2.89Å; N39-L62 PolarHBondContact OD1-N 3.16Å; L62-T144 HydrophobicContact CD1-CG2 4.45Å; L62-T144 HydrophobicContact CD2-CG2 3.9Å; L62-T144 WeakPolarHBondContact CD2-O 2.85Å; L62-T145 WeakPolarHBondContact CA-O 3.37Å; L62-V147 HydrophobicContact CB-CG1 4.01Å; L62-V147 HydrophobicContact CD1-CB 3.9Å; L62-V147 HydrophobicContact CD1-CG1 4.04Å; L62-Y167 HydrophobicContact CD1-CD1 4.46Å
63Q98.6Very high97.4Very high135 Ų13553.5 Ų53.563%0.63126%0.259SS*.EExtended strand (participates in β ladder)trans-104.8151.9169.8-61.7179.6-7.300109.9T145 D146 V147Q63-T145 PolarHBondContact N-O 3.24Å; Q63-D146 CarbonylContact O-C 3.57Å; Q63-D146 VanDerWaalsContact O-CA 3.3Å; Q63-D146 WeakPolarHBondContact O-CA 3.26Å; Q63-V147 PolarHBondContact O-N 3.49Å
64W98.4Very high97.4Very high46 Ų4656 Ų5617%0.17427%0.273CS..EExtended strand (participates in β ladder)trans-78.8138.9175.9-166.9-91.6000111.7L26 R31 L34 L35 E69 V147 C149L26-W64 HydrophobicContact CD2-CH2 3.71Å; L26-W64 HydrophobicContact CD2-CZ2 3.56Å; R31-W64 HydrophobicContact CB-CH2 4.38Å; R31-W64 HydrophobicContact CB-CZ2 4.33Å; R31-W64 HydrophobicContact CG-CD2 3.52Å; R31-W64 VanDerWaalsContact CG-CE2 3.42Å; R31-W64 HydrophobicContact CG-CE3 3.83Å; R31-W64 HydrophobicContact CG-CG 4.01Å; R31-W64 HydrophobicContact CG-CH2 3.85Å; R31-W64 HydrophobicContact CG-CZ2 3.61Å; R31-W64 HydrophobicContact CG-CZ3 3.98Å; L34-W64 HydrophobicContact CB-CH2 4.45Å; L34-W64 HydrophobicContact CB-CZ3 4.1Å; L35-W64 HydrophobicContact CB-CE3 4.1Å; L35-W64 HydrophobicContact CD1-CE3 4.45Å; L35-W64 HydrophobicContact CD2-CB 4.31Å; W64-E69 VanDerWaalsContact CE2-OE2 3.28Å; W64-E69 HydrophobicContact CZ2-CB 3.88Å; W64-E69 HydrophobicContact CZ2-CG 4.16Å; W64-E69 WeakPolarHBondContact CZ2-OE2 2.99Å; W64-E69 PolarHBondContact NE1-OE2 2.88Å; W64-V147 CarbonylContact C-O 3.58Å; W64-V147 VanDerWaalsContact CA-O 3.29Å; W64-V147 WeakPolarHBondContact CA-O 3.39Å; W64-V147 HydrophobicContact CE3-CG1 4.19Å; W64-C149 HydrophobicContact CH2-CB 3.7Å; W64-C149 VanDerWaalsContact CH2-N 3.26Å; W64-C149 HydrophobicContact CZ2-CB 4.47Å; W64-C149 VanDerWaalsContact CZ2-N 3.33Å; W64-C149 HydrophobicContact CZ3-CB 4.39Å
65N98.4Very high97.4Very high17 Ų1755.4 Ų55.49%0.09127%0.269CS..  trans-127.5117177.2-173.5-57.9000111.5E67 L68 E69 D146 V147N65-E67 VanDerWaalsContact C-N 3.33Å; N65-E67 PolarHBondContact O-N 3.06Å; N65-E67 WeakPolarHBondContact OD1-CB 3.37Å; N65-E67 PolarHBondContact OD1-N 2.91Å; N65-L68 HydrophobicContact CB-CB 4.18Å; N65-L68 HydrophobicContact CB-CD1 3.92Å; N65-L68 HydrophobicContact CB-CG 3.99Å; N65-L68 PolarHBondContact O-N 3.18Å; N65-L68 PolarHBondContact OD1-N 2.92Å; N65-L68 VanDerWaalsContact OD1-N 3.15Å; N65-E69 PolarHBondContact O-N 2.03Å; N65-D146 HydrophobicContact CB-CB 3.91Å; N65-D146 PolarHBondContact ND2-OD1 3.24Å; N65-V147 PolarHBondContact N-O 3.3Å
66V97.2Very high97.3Very high100 Ų10048.4 Ų48.461%0.60624%0.242SC*.Hα-helixtrans-69.1-26-174.8-60.90000113.7R70V66-R70 WeakPolarHBondContact O-CB 2.97Å; V66-R70 PolarHBondContact O-N 2.79Å
67E98Very high97.3Very high68 Ų6850.6 Ų50.632%0.31825%0.254SS..Hα-helixtrans-74.4-40175.4-61.6-170.9100.600111.2N65 R70 K71 I91 P92N65-E67 VanDerWaalsContact C-N 3.33Å; N65-E67 PolarHBondContact O-N 3.06Å; N65-E67 WeakPolarHBondContact OD1-CB 3.37Å; N65-E67 PolarHBondContact OD1-N 2.91Å; E67-R70 PolarHBondContact O-N 3.27Å; E67-K71 WeakPolarHBondContact O-CG 3.44Å; E67-K71 PolarHBondContact O-N 3.21Å; E67-K71 VanDerWaalsContact O-N 3.16Å; E67-I91 HydrophobicContact CB-CB 4.14Å; E67-I91 HydrophobicContact CB-CD1 3.73Å; E67-I91 HydrophobicContact CB-CG2 3.9Å; E67-P92 WeakPolarHBondContact OE1-CD 3.47Å
68L98.7Very high97.3Very high0 Ų053 Ų530%026%0.255CS..Hα-helixtrans-62.7-44.1172.6-66.4-177000111.2N65 K71 A72 I91 F94 V97 D146 N166N65-L68 HydrophobicContact CB-CB 4.18Å; N65-L68 HydrophobicContact CB-CD1 3.92Å; N65-L68 HydrophobicContact CB-CG 3.99Å; N65-L68 PolarHBondContact O-N 3.18Å; N65-L68 PolarHBondContact OD1-N 2.92Å; N65-L68 VanDerWaalsContact OD1-N 3.15Å; L68-K71 PolarHBondContact O-N 2.96Å; L68-A72 WeakPolarHBondContact O-CB 3.24Å; L68-A72 PolarHBondContact O-N 2.79Å; L68-I91 HydrophobicContact CD2-CD1 3.68Å; L68-I91 HydrophobicContact CD2-CG1 3.94Å; L68-I91 HydrophobicContact CD2-CG2 4.16Å; L68-I91 HydrophobicContact CG-CD1 3.83Å; L68-F94 HydrophobicContact CD1-CD2 4.27Å; L68-F94 HydrophobicContact CD1-CE2 4.22Å; L68-F94 HydrophobicContact CD2-CD2 4.26Å; L68-F94 HydrophobicContact CG-CD2 4.5Å; L68-V97 HydrophobicContact CD2-CB 4.48Å; L68-V97 HydrophobicContact CD2-CG1 3.76Å; L68-V97 HydrophobicContact CD2-CG2 3.81Å; L68-D146 HydrophobicContact CD1-CB 3.89Å; L68-N166 HydrophobicContact CB-CB 4.04Å; L68-N166 HydrophobicContact CD2-CB 4.19Å; L68-N166 PolarHBondContact O-ND2 3.07Å
69E98.1Very high97.4Very high20 Ų2053.2 Ų53.29%0.09326%0.256CS..Hα-helixtrans-56-51.1173.9159.2174.3179.700110.8R31 W64 N65 K71 A72 Q73 C149R31-E69 IonicContact CZ-OE1 3.76Å; R31-E69 IonicContact CZ-OE2 3.51Å; R31-E69 IonicContact NE-OE1 3.68Å; R31-E69 IonicContact NE-OE2 3.74Å; R31-E69 PolarHBondContact NE-OE2 3.08Å; R31-E69 IonicContact NH2-OE1 2.65Å; R31-E69 PolarHBondContact NH2-OE1 3.44Å; R31-E69 IonicContact NH2-OE2 3.68Å; R31-E69 PolarHBondContact NH2-OE2 3.36Å; R31-E69 VanDerWaalsContact NH2-OE2 3.15Å; W64-E69 VanDerWaalsContact CE2-OE2 3.28Å; W64-E69 HydrophobicContact CZ2-CB 3.88Å; W64-E69 HydrophobicContact CZ2-CG 4.16Å; W64-E69 WeakPolarHBondContact CZ2-OE2 2.99Å; W64-E69 PolarHBondContact NE1-OE2 2.88Å; N65-E69 PolarHBondContact O-N 2.03Å; E69-K71 VanDerWaalsContact C-N 3.27Å; E69-K71 PolarHBondContact O-N 3.25Å; E69-A72 CarbonylContact O-C 3.49Å; E69-A72 PolarHBondContact O-N 2.9Å; E69-Q73 WeakPolarHBondContact O-CB 3.27Å; E69-Q73 PolarHBondContact O-N 2.96Å; E69-C149 VanDerWaalsContact CG-O 3.31Å; E69-C149 WeakPolarHBondContact CG-O 3.49Å
70R97.3Very high97.2Very high130 Ų13058.9 Ų58.949%0.49128%0.282SS..Hα-helixtrans-57.2-42.6-179.6-175-174.264.682.4-4.9111.8V66 E67 N74V66-R70 WeakPolarHBondContact O-CB 2.97Å; V66-R70 PolarHBondContact O-N 2.79Å; E67-R70 PolarHBondContact O-N 3.27Å; R70-N74 VanDerWaalsContact O-CG 3.26Å; R70-N74 PolarHBondContact O-N 2.9Å; R70-N74 VanDerWaalsContact O-N 3.12Å; R70-N74 PolarHBondContact O-OD1 2.89Å
71K97.8Very high97.1Very high42 Ų4256 Ų5618%0.18328%0.277CS..Hα-helixtrans-65.9-41.1176-68.7-65-161.2153.80111.8E67 L68 E69 N74 L75 D88 K90 I91 N166E67-K71 WeakPolarHBondContact O-CG 3.44Å; E67-K71 PolarHBondContact O-N 3.21Å; E67-K71 VanDerWaalsContact O-N 3.16Å; L68-K71 PolarHBondContact O-N 2.96Å; E69-K71 VanDerWaalsContact C-N 3.27Å; E69-K71 PolarHBondContact O-N 3.25Å; K71-N74 WeakPolarHBondContact O-CB 3.32Å; K71-N74 PolarHBondContact O-N 2.82Å; K71-L75 PolarHBondContact O-N 3.47Å; K71-D88 VanDerWaalsContact CD-O 3.29Å; K71-D88 WeakPolarHBondContact CD-O 3.06Å; K71-D88 VanDerWaalsContact CE-O 3.27Å; K71-D88 WeakPolarHBondContact CE-O 3.48Å; K71-D88 PolarHBondContact NZ-O 2.9Å; K71-K90 WeakPolarHBondContact CE-O 3.3Å; K71-I91 HydrophobicContact CG-CG2 3.93Å; K71-N166 WeakPolarHBondContact CB-ND2 3.35Å
72A98.3Very high96.9Very high0 Ų053 Ų530%026%0.263CS..Hα-helixtrans-66.4-40.417800000111.7L68 E69 N74 L75 S76 V164 N166L68-A72 WeakPolarHBondContact O-CB 3.24Å; L68-A72 PolarHBondContact O-N 2.79Å; E69-A72 CarbonylContact O-C 3.49Å; E69-A72 PolarHBondContact O-N 2.9Å; A72-N74 VanDerWaalsContact C-N 3.35Å; A72-N74 PolarHBondContact O-N 3.5Å; A72-L75 PolarHBondContact O-N 2.99Å; A72-L75 VanDerWaalsContact O-N 3.16Å; A72-S76 PolarHBondContact O-N 3.04Å; A72-V164 HydrophobicContact CB-CB 4.1Å; A72-V164 HydrophobicContact CB-CG1 3.87Å; A72-N166 HydrophobicContact CB-CB 4.42Å; A72-N166 PolarHBondContact N-ND2 3Å; A72-N166 VanDerWaalsContact N-ND2 3.13Å
73Q97.5Very high96.8Very high16 Ų1657.8 Ų57.88%0.07529%0.285CS..Hα-helixtrans-61.7-41.9176.1-168.567.348.900111.5E69 L75 S76 D77 G150 V151 T152E69-Q73 WeakPolarHBondContact O-CB 3.27Å; E69-Q73 PolarHBondContact O-N 2.96Å; Q73-L75 PolarHBondContact O-N 3.48Å; Q73-S76 WeakPolarHBondContact CA-OG 3.48Å; Q73-S76 PolarHBondContact NE2-OG 3.17Å; Q73-S76 PolarHBondContact O-N 2.95Å; Q73-S76 PolarHBondContact O-OG 2.84Å; Q73-D77 PolarHBondContact NE2-OD1 2.91Å; Q73-D77 WeakPolarHBondContact O-CB 3.38Å; Q73-D77 PolarHBondContact O-N 3.5Å; Q73-G150 VanDerWaalsContact OE1-CA 3.25Å; Q73-V151 PolarHBondContact NE2-O 3Å; Q73-T152 PolarHBondContact NE2-OG1 2.92Å
74N96.6Very high96.7Very high72 Ų7251.9 Ų51.939%0.38526%0.257SS..Hα-helixtrans-57.1-34.6175.4-72.1-6.3000113.1R70 K71 A72 R78R70-N74 VanDerWaalsContact O-CG 3.26Å; R70-N74 PolarHBondContact O-N 2.9Å; R70-N74 VanDerWaalsContact O-N 3.12Å; R70-N74 PolarHBondContact O-OD1 2.89Å; K71-N74 WeakPolarHBondContact O-CB 3.32Å; K71-N74 PolarHBondContact O-N 2.82Å; A72-N74 VanDerWaalsContact C-N 3.35Å; A72-N74 PolarHBondContact O-N 3.5Å; N74-R78 WeakPolarHBondContact O-CG 3.44Å
75L96.8Very high96.7Very high8 Ų853.4 Ų53.44%0.04227%0.272CS..Hα-helixtrans-79.9-43.1175.3179.156.2000111.6K71 A72 Q73 D77 R78 D84 Q99 V164K71-L75 PolarHBondContact O-N 3.47Å; A72-L75 PolarHBondContact O-N 2.99Å; A72-L75 VanDerWaalsContact O-N 3.16Å; Q73-L75 PolarHBondContact O-N 3.48Å; L75-D77 PolarHBondContact O-N 2.83Å; L75-R78 WeakPolarHBondContact O-CB 3.43Å; L75-R78 PolarHBondContact O-N 3.31Å; L75-R78 VanDerWaalsContact O-N 3.09Å; L75-D84 WeakPolarHBondContact CB-OD2 3.5Å; L75-D84 HydrophobicContact CD2-CB 4.33Å; L75-Q99 VanDerWaalsContact CD2-OE1 3.31Å; L75-V164 HydrophobicContact CB-CG1 4.37Å; L75-V164 HydrophobicContact CB-CG2 4.25Å; L75-V164 HydrophobicContact CD2-CG1 3.95Å; L75-V164 HydrophobicContact CD2-CG2 4.16Å; L75-V164 HydrophobicContact CG-CG1 4.46Å; L75-V164 HydrophobicContact CG-CG2 4.02Å
76S96.8Very high96.6Very high0 Ų056.7 Ų56.70%029%0.289CS..Hα-helixtrans-59.8-36.8179.167.90000111.8A72 Q73 R78 C79 V151 T152 S162A72-S76 PolarHBondContact O-N 3.04Å; Q73-S76 WeakPolarHBondContact CA-OG 3.48Å; Q73-S76 PolarHBondContact NE2-OG 3.17Å; Q73-S76 PolarHBondContact O-N 2.95Å; Q73-S76 PolarHBondContact O-OG 2.84Å; S76-R78 PolarHBondContact O-N 2.99Å; S76-C79 PolarHBondContact O-N 3.02Å; S76-C79 VanDerWaalsContact O-N 3.08Å; S76-V151 PolarHBondContact OG-N 2.91Å; S76-T152 WeakPolarHBondContact CB-OG1 3.15Å; S76-T152 WeakPolarHBondContact O-CB 3.14Å; S76-T152 PolarHBondContact O-OG1 3.36Å; S76-T152 PolarHBondContact OG-OG1 3.18Å; S76-S162 WeakPolarHBondContact CB-O 3.11Å; S76-S162 WeakPolarHBondContact O-CB 3.4Å
77D95.7Very high96.6Very high49 Ų4955.2 Ų55.226%0.26229%0.288SS..THydrogen-bonded Turntrans-63.2-21.9178.6-71.2-17.7000113.6H23 Q73 L75 C79 T152H23-D77 IonicContact CD2-OD1 3.85Å; H23-D77 IonicContact CD2-OD2 3.84Å; Q73-D77 PolarHBondContact NE2-OD1 2.91Å; Q73-D77 WeakPolarHBondContact O-CB 3.38Å; Q73-D77 PolarHBondContact O-N 3.5Å; L75-D77 PolarHBondContact O-N 2.83Å; D77-C79 PolarHBondContact O-N 2.9Å; D77-T152 WeakPolarHBondContact CA-OG1 3.04Å; D77-T152 PolarHBondContact N-OG1 3.17Å; D77-T152 VanDerWaalsContact N-OG1 3.17Å; D77-T152 PolarHBondContact OD1-OG1 3.18Å
78R95Very high96.6Very high121 Ų12155.5 Ų55.546%0.45729%0.291SS..THydrogen-bonded Turntrans-74.1-17.1177-60.3179.8-168.4155.45.7112.8N74 L75 S76 Q80 D84N74-R78 WeakPolarHBondContact O-CG 3.44Å; L75-R78 WeakPolarHBondContact O-CB 3.43Å; L75-R78 PolarHBondContact O-N 3.31Å; L75-R78 VanDerWaalsContact O-N 3.09Å; S76-R78 PolarHBondContact O-N 2.99Å; R78-Q80 VanDerWaalsContact C-N 3.27Å; R78-Q80 WeakPolarHBondContact O-CG 3.42Å; R78-Q80 PolarHBondContact O-N 3.12Å; R78-D84 IonicContact CZ-OD1 3.51Å; R78-D84 IonicContact NH1-OD1 2.73Å; R78-D84 PolarHBondContact NH1-OD1 3Å; R78-D84 IonicContact NH2-OD1 3.59Å
79C95.3Very high96.5Very high38 Ų3856.8 Ų56.826%0.25730%0.296SS..  trans51.444.4-178.9-64.40000113.2S76 D77 C154 F157S76-C79 PolarHBondContact O-N 3.02Å; S76-C79 VanDerWaalsContact O-N 3.08Å; D77-C79 PolarHBondContact O-N 2.9Å; C79-C154 VanDerWaalsContact CA-SG 3.51Å; C79-C154 HydrophobicContact CB-CB 3.59Å; C79-C154 WeakPolarHBondContact CB-SG 3.24Å; C79-C154 WeakPolarHBondContact SG-CB 3.26Å; C79-C154 CovalentContact SG-SG 2.03Å; C79-C154 PolarHBondContact SG-SG 3.24Å; C79-F157 VanDerWaalsContact O-CD2 3.23Å; C79-F157 WeakPolarHBondContact O-CD2 3.4Å; C79-F157 WeakPolarHBondContact O-CE2 3.34Å
80Q93.3Very high96.5Very high125 Ų12560 Ų6058%0.58431%0.31SS*.  trans-128.4148.8-178-74.7170.727.900110.8R78 W101R78-Q80 VanDerWaalsContact C-N 3.27Å; R78-Q80 WeakPolarHBondContact O-CG 3.42Å; R78-Q80 PolarHBondContact O-N 3.12Å; Q80-W101 PolarHBondContact O-NE1 3.03Å
81V94.6Very high96.5Very high96 Ų9654.1 Ų54.158%0.58229%0.288SS*.SBendtrans-72.9130.4174.2-179.10000109.2W101 F157 Y159V81-W101 HydrophobicContact CB-CH2 4.07Å; V81-W101 HydrophobicContact CB-CZ2 4.36Å; V81-W101 HydrophobicContact CB-CZ3 4.4Å; V81-W101 HydrophobicContact CG1-CE3 4.39Å; V81-W101 HydrophobicContact CG1-CH2 4.06Å; V81-W101 HydrophobicContact CG1-CZ3 3.89Å; V81-W101 HydrophobicContact CG2-CH2 3.69Å; V81-W101 HydrophobicContact CG2-CZ2 4.18Å; V81-W101 HydrophobicContact CG2-CZ3 4.31Å; V81-F157 HydrophobicContact CG2-CE2 4.01Å; V81-F157 HydrophobicContact CG2-CZ 3.74Å; V81-Y159 HydrophobicContact CG2-CE2 4.14Å
82G93.1Very high96.5Very high25 Ų2557.2 Ų57.226%0.25831%0.313SS..SBendtrans135.9-162.6166.300000114W101G82-W101 VanDerWaalsContact O-CD1 3.31Å
83H96.9Very high96.5Very high106 Ų10662.6 Ų62.649%0.49134%0.336SS..  trans-123.5150.3-175.1-67.1-70.4000112Q99H83-Q99 VanDerWaalsContact CB-OE1 3.29Å; H83-Q99 PolarHBondContact CE1-O 3.29Å; H83-Q99 PolarHBondContact ND1-OE1 2.87Å
84D97.4Very high96.6Very high10 Ų1062.7 Ų62.75%0.05334%0.336CS..  trans-72.3157.4167-84.3-30.3000111.3L75 R78 D88 R89L75-D84 WeakPolarHBondContact CB-OD2 3.5Å; L75-D84 HydrophobicContact CD2-CB 4.33Å; R78-D84 IonicContact CZ-OD1 3.51Å; R78-D84 IonicContact NH1-OD1 2.73Å; R78-D84 PolarHBondContact NH1-OD1 3Å; R78-D84 IonicContact NH2-OD1 3.59Å; D84-D88 HydrophobicContact CB-CB 4Å; D84-R89 HydrophobicContact CB-CG 3.76Å; D84-R89 PolarHBondContact O-NE 3.18Å; D84-R89 PolarHBondContact O-NH2 3.39Å
85T97.8Very high96.6Very high79 Ų7965.4 Ų65.449%0.48535%0.346SS..  trans-63159.1171.375.50000111A87 D88 R89T85-A87 PolarHBondContact O-N 2.94Å; T85-A87 PolarHBondContact OG1-N 2.87Å; T85-D88 WeakPolarHBondContact CB-OD2 3.38Å; T85-D88 PolarHBondContact O-N 2.92Å; T85-D88 PolarHBondContact OG1-N 2.89Å; T85-D88 PolarHBondContact OG1-OD2 2.91Å; T85-R89 WeakPolarHBondContact O-CG 3.38Å; T85-R89 PolarHBondContact O-N 3.34Å; T85-R89 PolarHBondContact O-NE 2.84Å; T85-R89 VanDerWaalsContact O-NE 3.14Å
86N96.4Very high96.7Very high85 Ų8568.2 Ų68.246%0.45536%0.357SS..Hα-helixtrans-57.1-37.7174.4-80.4-21.9000111.3R89 K90N86-R89 PolarHBondContact O-N 3.17Å; N86-R89 PolarHBondContact OD1-NH1 3.38Å; N86-R89 PolarHBondContact OD1-NH2 2.75Å; N86-K90 WeakPolarHBondContact O-CG 3.38Å; N86-K90 PolarHBondContact O-N 3.13Å
87A97.3Very high96.7Very high70 Ų7068.3 Ų68.358%0.57936%0.357SS*.Hα-helixtrans-64.7-41.6179.800000112.2T85 R89 K90T85-A87 PolarHBondContact O-N 2.94Å; T85-A87 PolarHBondContact OG1-N 2.87Å; A87-R89 VanDerWaalsContact C-N 3.28Å; A87-R89 PolarHBondContact O-N 3.28Å; A87-K90 PolarHBondContact O-N 2.87Å
88D97.1Very high96.9Very high73 Ų7366 Ų6639%0.3935%0.346SS..Hα-helixtrans-66.5-31.5-179.7-65.7-44.4000112.6K71 D84 T85K71-D88 VanDerWaalsContact CD-O 3.29Å; K71-D88 WeakPolarHBondContact CD-O 3.06Å; K71-D88 VanDerWaalsContact CE-O 3.27Å; K71-D88 WeakPolarHBondContact CE-O 3.48Å; K71-D88 PolarHBondContact NZ-O 2.9Å; D84-D88 HydrophobicContact CB-CB 4Å; T85-D88 WeakPolarHBondContact CB-OD2 3.38Å; T85-D88 PolarHBondContact O-N 2.92Å; T85-D88 PolarHBondContact OG1-N 2.89Å; T85-D88 PolarHBondContact OG1-OD2 2.91Å
89R97.6Very high97.1Very high28 Ų2861 Ų6111%0.10633%0.328CS..Hα-helixtrans-79.9-21.4-178.9-69178.3-87.5159.4-19.6114.5D84 T85 N86 A87 V97D84-R89 HydrophobicContact CB-CG 3.76Å; D84-R89 PolarHBondContact O-NE 3.18Å; D84-R89 PolarHBondContact O-NH2 3.39Å; T85-R89 WeakPolarHBondContact O-CG 3.38Å; T85-R89 PolarHBondContact O-N 3.34Å; T85-R89 PolarHBondContact O-NE 2.84Å; T85-R89 VanDerWaalsContact O-NE 3.14Å; N86-R89 PolarHBondContact O-N 3.17Å; N86-R89 PolarHBondContact OD1-NH1 3.38Å; N86-R89 PolarHBondContact OD1-NH2 2.75Å; A87-R89 VanDerWaalsContact C-N 3.28Å; A87-R89 PolarHBondContact O-N 3.28Å; R89-V97 HydrophobicContact CB-CB 3.9Å; R89-V97 HydrophobicContact CB-CG1 3.97Å; R89-V97 PolarHBondContact NH1-O 3.24Å; R89-V97 WeakPolarHBondContact O-CG2 3.32Å
90K97.8Very high97.2Very high87 Ų8759.2 Ų59.238%0.37832%0.316SS..  trans-58.8143.1-178-67.6-173.5-170.8-163.60111.7K71 N86 A87 Q95K71-K90 WeakPolarHBondContact CE-O 3.3Å; N86-K90 WeakPolarHBondContact O-CG 3.38Å; N86-K90 PolarHBondContact O-N 3.13Å; A87-K90 PolarHBondContact O-N 2.87Å; K90-Q95 WeakPolarHBondContact CD-O 3.44Å; K90-Q95 WeakPolarHBondContact CE-O 3.45Å; K90-Q95 VanDerWaalsContact CG-O 3.3Å; K90-Q95 WeakPolarHBondContact CG-O 3.29Å
91I98.2Very high97.4Very high6 Ų654.6 Ų54.63%0.03129%0.293CS..BIsolated β-bridgetrans-128.8162.5168.566.7161.3000108.7E67 L68 K71 K93 F94E67-I91 HydrophobicContact CB-CB 4.14Å; E67-I91 HydrophobicContact CB-CD1 3.73Å; E67-I91 HydrophobicContact CB-CG2 3.9Å; L68-I91 HydrophobicContact CD2-CD1 3.68Å; L68-I91 HydrophobicContact CD2-CG1 3.94Å; L68-I91 HydrophobicContact CD2-CG2 4.16Å; L68-I91 HydrophobicContact CG-CD1 3.83Å; K71-I91 HydrophobicContact CG-CG2 3.93Å; I91-K93 HydrophobicContact CD1-CB 4.16Å; I91-K93 HydrophobicContact CG1-CB 4.41Å; I91-K93 PolarHBondContact O-N 3.03Å; I91-K93 VanDerWaalsContact O-N 3.1Å; I91-F94 HydrophobicContact CD1-CD2 3.69Å; I91-F94 HydrophobicContact CD1-CE2 4.26Å; I91-F94 HydrophobicContact CG1-CB 4.11Å; I91-F94 HydrophobicContact CG1-CD2 3.91Å; I91-F94 HydrophobicContact CG1-CG 4.44Å; I91-F94 PolarHBondContact N-O 3.42Å; I91-F94 CarbonylContact O-C 3.43Å; I91-F94 PolarHBondContact O-N 2.82Å; I91-F94 VanDerWaalsContact O-O 3.04Å
92P97.8Very high97.6Very high107 Ų10750.3 Ų50.370%0.69527%0.267SS*.THydrogen-bonded Turntrans-50.3-39.2-178.6-29.336.8000113.9E67E67-P92 WeakPolarHBondContact OE1-CD 3.47Å
93K98.3Very high97.7Very high114 Ų11450 Ų5050%0.49626%0.264SS..THydrogen-bonded Turntrans-72.6-29.6179.3-168.9178.7174.6-168.80114.2I91 D146I91-K93 HydrophobicContact CD1-CB 4.16Å; I91-K93 HydrophobicContact CG1-CB 4.41Å; I91-K93 PolarHBondContact O-N 3.03Å; I91-K93 VanDerWaalsContact O-N 3.1Å; K93-D146 VanDerWaalsContact NZ-CG 3.33Å; K93-D146 IonicContact NZ-OD1 2.72Å; K93-D146 PolarHBondContact NZ-OD1 2.84Å; K93-D146 IonicContact NZ-OD2 3.69Å; K93-D146 PolarHBondContact NZ-OD2 2.04Å; K93-D146 VanDerWaalsContact NZ-OD2 3.1Å
94F98.3Very high97.7Very high17 Ų1745.3 Ų45.38%0.07524%0.244CC..BIsolated β-bridgetrans-134.2112.1-170.9-57.4-59000112.4L68 I91 Y96 V97 D146 G168 P169L68-F94 HydrophobicContact CD1-CD2 4.27Å; L68-F94 HydrophobicContact CD1-CE2 4.22Å; L68-F94 HydrophobicContact CD2-CD2 4.26Å; L68-F94 HydrophobicContact CG-CD2 4.5Å; I91-F94 HydrophobicContact CD1-CD2 3.69Å; I91-F94 HydrophobicContact CD1-CE2 4.26Å; I91-F94 HydrophobicContact CG1-CB 4.11Å; I91-F94 HydrophobicContact CG1-CD2 3.91Å; I91-F94 HydrophobicContact CG1-CG 4.44Å; I91-F94 PolarHBondContact N-O 3.42Å; I91-F94 CarbonylContact O-C 3.43Å; I91-F94 PolarHBondContact O-N 2.82Å; I91-F94 VanDerWaalsContact O-O 3.04Å; F94-Y96 VanDerWaalsContact C-N 3.33Å; F94-V97 HydrophobicContact CB-CG2 3.66Å; F94-D146 HydrophobicContact CE2-CB 3.63Å; F94-D146 HydrophobicContact CZ-CB 3.81Å; F94-D146 VanDerWaalsContact CZ-CG 3.44Å; F94-D146 WeakPolarHBondContact CZ-OD2 3.31Å; F94-G168 VanDerWaalsContact CD2-CA 3.49Å; F94-P169 HydrophobicContact CD1-CB 4.23Å
95Q97Very high97.6Very high129 Ų12952.2 Ų52.260%0.60327%0.273SS*.SBendtrans-74.4-21.7176.9-69.9-59.2-46.500113.9K90K90-Q95 WeakPolarHBondContact CD-O 3.44Å; K90-Q95 WeakPolarHBondContact CE-O 3.45Å; K90-Q95 VanDerWaalsContact CG-O 3.3Å; K90-Q95 WeakPolarHBondContact CG-O 3.29Å
96Y98.2Very high97.5Very high68 Ų6851.3 Ų51.327%0.26727%0.266SS..SBendtrans-130.7125.7171.7175.1-107.7000108.5F94 G170 G171 Y173F94-Y96 VanDerWaalsContact C-N 3.33Å; Y96-G170 WeakPolarHBondContact CD1-O 3.48Å; Y96-G170 VanDerWaalsContact CE1-C 3.41Å; Y96-G170 PolarHBondContact O-N 3.34Å; Y96-G171 VanDerWaalsContact CE1-O 3.27Å; Y96-G171 WeakPolarHBondContact CE1-O 3.46Å; Y96-G171 PolarHBondContact OH-O 2.73Å; Y96-Y173 HydrophobicContact CD1-CE2 4.27Å; Y96-Y173 AromaticContact CD1-CZ 3.79Å; Y96-Y173 VanDerWaalsContact CD1-OH 3.24Å; Y96-Y173 WeakPolarHBondContact CD1-OH 3.19Å; Y96-Y173 HydrophobicContact CE1-CE2 4.24Å; Y96-Y173 AromaticContact CE1-CZ 3.98Å
97V98.7Very high97.5Very high1 Ų147.8 Ų47.81%0.00625%0.247CC..  trans-127.2117.5-174.9169.90000108.1L68 R89 F94 N166 Y167L68-V97 HydrophobicContact CD2-CB 4.48Å; L68-V97 HydrophobicContact CD2-CG1 3.76Å; L68-V97 HydrophobicContact CD2-CG2 3.81Å; R89-V97 HydrophobicContact CB-CB 3.9Å; R89-V97 HydrophobicContact CB-CG1 3.97Å; R89-V97 PolarHBondContact NH1-O 3.24Å; R89-V97 WeakPolarHBondContact O-CG2 3.32Å; F94-V97 HydrophobicContact CB-CG2 3.66Å; V97-N166 HydrophobicContact CG1-CB 3.69Å; V97-Y167 CarbonylContact C-O 3.56Å; V97-Y167 VanDerWaalsContact CA-O 3.27Å; V97-Y167 WeakPolarHBondContact CA-O 3.36Å
98G98.5Very high97.6Very high2 Ų250.8 Ų50.82%0.02125%0.246CC..EExtended strand (participates in β ladder)trans-71.8161.3173.900000110.7N166 Y167 G170G98-N166 CarbonylContact O-C 3.58Å; G98-N166 VanDerWaalsContact O-CA 3.32Å; G98-N166 WeakPolarHBondContact O-CA 3.4Å; G98-Y167 PolarHBondContact N-O 3.49Å; G98-Y167 PolarHBondContact O-N 3.04Å; G98-G170 VanDerWaalsContact N-CA 3.27Å
99Q98.6Very high97.6Very high15 Ų1550.2 Ų50.27%0.0725%0.246CC..EExtended strand (participates in β ladder)trans-146.2132.1-179.5-175.1173.881.700111.5L75 H83 V164 C165 N166L75-Q99 VanDerWaalsContact CD2-OE1 3.31Å; H83-Q99 VanDerWaalsContact CB-OE1 3.29Å; H83-Q99 PolarHBondContact CE1-O 3.29Å; H83-Q99 PolarHBondContact ND1-OE1 2.87Å; Q99-V164 HydrophobicContact CG-CG1 3.92Å; Q99-C165 CarbonylContact C-O 3.39Å; Q99-C165 VanDerWaalsContact CA-O 3.29Å; Q99-C165 WeakPolarHBondContact CA-O 3.48Å; Q99-N166 WeakPolarHBondContact CG-OD1 3.42Å; Q99-N166 PolarHBondContact NE2-OD1 3.4Å
100N98.5Very high97.6Very high1 Ų148.9 Ų48.91%0.00524%0.241CC..EExtended strand (participates in β ladder)trans-109.5141.1165.9-70.1-0.5000108.9W114 H135 V164 C165 Y167N100-W114 HydrophobicContact CB-CD2 3.91Å; N100-W114 HydrophobicContact CB-CE3 4.19Å; N100-W114 HydrophobicContact CB-CG 4.48Å; N100-W114 HydrophobicContact CB-CH2 4Å; N100-W114 HydrophobicContact CB-CZ2 3.72Å; N100-W114 HydrophobicContact CB-CZ3 4.23Å; N100-H135 PolarHBondContact ND2-O 2.88Å; N100-H135 WeakPolarHBondContact OD1-CA 3.23Å; N100-V164 WeakPolarHBondContact O-CA 3.42Å; N100-C165 PolarHBondContact N-O 3.11Å; N100-C165 PolarHBondContact O-N 2.91Å; N100-Y167 HydrophobicContact CB-CE2 3.77Å; N100-Y167 PolarHBondContact ND2-OH 3.22Å
101W97.9Very high97.7Very high28 Ų2845 Ų4511%0.10622%0.224CC..EExtended strand (participates in β ladder)trans-130.5140.7176-179.4100.8000109.6Q80 V81 G82 G103 W114 F157 Y159 S162 I163 V164Q80-W101 PolarHBondContact O-NE1 3.03Å; V81-W101 HydrophobicContact CB-CH2 4.07Å; V81-W101 HydrophobicContact CB-CZ2 4.36Å; V81-W101 HydrophobicContact CB-CZ3 4.4Å; V81-W101 HydrophobicContact CG1-CE3 4.39Å; V81-W101 HydrophobicContact CG1-CH2 4.06Å; V81-W101 HydrophobicContact CG1-CZ3 3.89Å; V81-W101 HydrophobicContact CG2-CH2 3.69Å; V81-W101 HydrophobicContact CG2-CZ2 4.18Å; V81-W101 HydrophobicContact CG2-CZ3 4.31Å; G82-W101 VanDerWaalsContact O-CD1 3.31Å; W101-G103 VanDerWaalsContact CZ3-N 3.25Å; W101-W114 VanDerWaalsContact C-CZ2 3.5Å; W101-W114 PolarHBondContact O-NE1 3.19Å; W101-F157 AromaticContact CH2-CE1 3.97Å; W101-F157 HydrophobicContact CH2-CE1 3.97Å; W101-F157 AromaticContact CH2-CZ 3.74Å; W101-F157 HydrophobicContact CH2-CZ 3.74Å; W101-F157 AromaticContact CZ2-CE1 3.61Å; W101-F157 HydrophobicContact CZ2-CE1 3.61Å; W101-F157 AromaticContact CZ2-CZ 3.47Å; W101-F157 HydrophobicContact CZ2-CZ 3.47Å; W101-F157 VanDerWaalsContact CZ2-CZ 3.47Å; W101-Y159 HydrophobicContact CH2-CD2 4.41Å; W101-Y159 HydrophobicContact CH2-CE2 4.22Å; W101-S162 PolarHBondContact NE1-OG 3.29Å; W101-I163 CarbonylContact C-O 2.9Å; W101-I163 WeakPolarHBondContact CA-O 3.39Å; W101-V164 HydrophobicContact CG-CG2 4.48Å
102A97.4Very high97.7Very high6 Ų648.6 Ų48.65%0.0524%0.241CC..EExtended strand (participates in β ladder)trans-145.7137.3171.200000110.7W114 I163A102-W114 HydrophobicContact CB-CZ2 3.65Å; A102-I163 PolarHBondContact N-O 2.73Å; A102-I163 PolarHBondContact O-N 3.44Å
103G96.5Very high97.7Very high18 Ų1846.4 Ų46.419%0.18623%0.228CC..EExtended strand (participates in β ladder)trans-90.2121.1156.100000108.7W101 Y159 L161W101-G103 VanDerWaalsContact CZ3-N 3.25Å; G103-Y159 VanDerWaalsContact CA-CB 3.46Å; G103-Y159 WeakPolarHBondContact O-CD1 3.47Å; G103-L161 VanDerWaalsContact CA-O 3.31Å; G103-L161 WeakPolarHBondContact CA-O 3.21Å
104A96.6Very high97.7Very high8 Ų841.1 Ų41.17%0.06621%0.205CC..EExtended strand (participates in β ladder)trans-153.1159.3176.200000113.1D106 T109 Y159 L161 I163A104-D106 WeakPolarHBondContact CB-O 3.31Å; A104-D106 PolarHBondContact O-N 2.92Å; A104-T109 HydrophobicContact CB-CG2 4.4Å; A104-Y159 CarbonylContact C-O 3.46Å; A104-L161 PolarHBondContact N-O 2.87Å; A104-L161 WeakPolarHBondContact O-CA 3.22Å; A104-L161 WeakPolarHBondContact O-CB 3.25Å; A104-L161 WeakPolarHBondContact O-CG 3.18Å; A104-L161 PolarHBondContact O-N 3.21Å; A104-I163 HydrophobicContact CB-CD1 4.08Å
105K95.2Very high97.7Very high155 Ų15541.2 Ų41.267%0.67421%0.206SC*.SBendtrans-64.9-28.1178.867.5179-175.3179.10113.3T109 Y159K105-T109 VanDerWaalsContact CE-OG1 3.25Å; K105-T109 WeakPolarHBondContact CE-OG1 3.21Å; K105-Y159 WeakPolarHBondContact CA-O 3.31Å; K105-Y159 PolarHBondContact N-O 3.35Å
106D95.5Very high97.7Very high60 Ų6037.7 Ų37.732%0.32119%0.191SC..SBendtrans-153.5163.7179.859.353.7000110.5A104 K108 T109 G110A104-D106 WeakPolarHBondContact CB-O 3.31Å; A104-D106 PolarHBondContact O-N 2.92Å; D106-K108 VanDerWaalsContact C-N 3.32Å; D106-K108 PolarHBondContact O-N 2.72Å; D106-K108 PolarHBondContact OD1-N 2.9Å; D106-T109 VanDerWaalsContact CG-OG1 3.32Å; D106-T109 PolarHBondContact O-N 3.07Å; D106-T109 VanDerWaalsContact OD1-CB 3.22Å; D106-T109 WeakPolarHBondContact OD1-CB 3.18Å; D106-T109 PolarHBondContact OD1-N 3.41Å; D106-T109 PolarHBondContact OD1-OG1 2.71Å; D106-T109 PolarHBondContact OD2-OG1 3.21Å; D106-G110 PolarHBondContact O-N 3.12Å
107I97.2Very high97.7Very high11 Ų1135.7 Ų35.76%0.05619%0.185CC..Hα-helixtrans-57.8-43.6-179-71.7172.9000111.5M30 E33 L34 L37 T109 G110 F111 V151 L161M30-I107 HydrophobicContact CB-CD1 3.89Å; M30-I107 HydrophobicContact CG-CD1 3.78Å; M30-I107 HydrophobicContact SD-CD1 4.18Å; E33-I107 HydrophobicContact CG-CG2 4.29Å; L34-I107 HydrophobicContact CD1-CD1 4.42Å; L34-I107 HydrophobicContact CD2-CG2 3.58Å; L34-I107 HydrophobicContact CG-CG2 3.89Å; L37-I107 HydrophobicContact CD1-CG2 3.9Å; I107-T109 PolarHBondContact O-N 3.31Å; I107-G110 PolarHBondContact O-N 2.97Å; I107-F111 VanDerWaalsContact O-CB 3.31Å; I107-F111 WeakPolarHBondContact O-CB 3.48Å; I107-F111 PolarHBondContact O-N 3.33Å; I107-V151 HydrophobicContact CD1-CG2 4.24Å; I107-V151 HydrophobicContact CG1-CG1 4.48Å; I107-V151 HydrophobicContact CG1-CG2 4.34Å; I107-L161 HydrophobicContact CG1-CD1 4.45Å
108K97.9Very high97.7Very high132 Ų13237.5 Ų37.557%0.57419%0.192SC*.Hα-helixtrans-64.2-42.5-175.7-66.4-177.5-175.1175.70111.8E33 D106 Q112E33-K108 WeakPolarHBondContact OE1-CE 3.44Å; E33-K108 WeakPolarHBondContact OE1-CG 3.27Å; E33-K108 IonicContact OE1-NZ 2.9Å; D106-K108 VanDerWaalsContact C-N 3.32Å; D106-K108 PolarHBondContact O-N 2.72Å; D106-K108 PolarHBondContact OD1-N 2.9Å; K108-Q112 WeakPolarHBondContact O-CB 3.46Å; K108-Q112 PolarHBondContact O-N 3.06Å
109T98Very high97.6Very high61 Ų6143.1 Ų43.137%0.37422%0.216SC..Hα-helixtrans-65-45.4178.6-56.80000110.7A104 K105 D106 I107 Q112 S113A104-T109 HydrophobicContact CB-CG2 4.4Å; K105-T109 VanDerWaalsContact CE-OG1 3.25Å; K105-T109 WeakPolarHBondContact CE-OG1 3.21Å; D106-T109 VanDerWaalsContact CG-OG1 3.32Å; D106-T109 PolarHBondContact O-N 3.07Å; D106-T109 VanDerWaalsContact OD1-CB 3.22Å; D106-T109 WeakPolarHBondContact OD1-CB 3.18Å; D106-T109 PolarHBondContact OD1-N 3.41Å; D106-T109 PolarHBondContact OD1-OG1 2.71Å; D106-T109 PolarHBondContact OD2-OG1 3.21Å; I107-T109 PolarHBondContact O-N 3.31Å; T109-Q112 PolarHBondContact O-N 3.09Å; T109-S113 PolarHBondContact O-N 3.07Å; T109-S113 VanDerWaalsContact O-N 3.09Å
110G97.9Very high97.6Very high1 Ų144.2 Ų44.21%0.0122%0.222CC..Hα-helixtrans-66.6-40.8177.400000113.1D106 I107 S113 W114D106-G110 PolarHBondContact O-N 3.12Å; I107-G110 PolarHBondContact O-N 2.97Å; G110-S113 PolarHBondContact O-N 2.85Å; G110-S113 PolarHBondContact O-OG 3.23Å; G110-W114 PolarHBondContact O-N 3.36Å
111F98.6Very high97.5Very high4 Ų444.9 Ų44.92%0.01822%0.224CC..Hα-helixtrans-67.6-41.6175.9-172.8-83.5000111.9L37 H38 A41 I107 S113 W114 L115 L139L37-F111 HydrophobicContact CB-CD1 3.77Å; L37-F111 HydrophobicContact CB-CD2 3.85Å; L37-F111 HydrophobicContact CB-CE1 3.73Å; L37-F111 HydrophobicContact CB-CE2 3.82Å; L37-F111 HydrophobicContact CB-CG 3.84Å; L37-F111 HydrophobicContact CB-CZ 3.77Å; L37-F111 HydrophobicContact CD1-CB 3.95Å; L37-F111 HydrophobicContact CD1-CD1 4.28Å; L37-F111 HydrophobicContact CD1-CD2 4.35Å; L37-F111 HydrophobicContact CD1-CG 3.91Å; L37-F111 HydrophobicContact CD2-CD1 4.26Å; L37-F111 HydrophobicContact CG-CD1 4.32Å; L37-F111 HydrophobicContact CG-CG 4.37Å; L37-F111 WeakPolarHBondContact O-CZ 3.29Å; H38-F111 HydrophobicContact CB-CE2 4.5Å; H38-F111 AromaticContact CD2-CE2 3.93Å; H38-F111 AromaticContact CE1-CE2 3.56Å; H38-F111 AromaticContact CG-CE2 3.78Å; H38-F111 AromaticContact ND1-CE2 3.53Å; H38-F111 AromaticContact NE2-CE2 3.79Å; A41-F111 HydrophobicContact CB-CE1 4.24Å; A41-F111 HydrophobicContact CB-CZ 4.12Å; I107-F111 VanDerWaalsContact O-CB 3.31Å; I107-F111 WeakPolarHBondContact O-CB 3.48Å; I107-F111 PolarHBondContact O-N 3.33Å; F111-S113 VanDerWaalsContact C-N 3.3Å; F111-S113 PolarHBondContact O-N 3.31Å; F111-W114 AromaticContact CD2-CE3 3.96Å; F111-W114 HydrophobicContact CD2-CE3 3.96Å; F111-W114 HydrophobicContact CD2-CZ3 4.14Å; F111-W114 WeakPolarHBondContact O-CB 3.18Å; F111-W114 PolarHBondContact O-N 2.81Å; F111-L115 HydrophobicContact CE1-CB 4.47Å; F111-L115 PolarHBondContact O-N 3.04Å; F111-L139 HydrophobicContact CE2-CD1 4.43Å; F111-L139 HydrophobicContact CE2-CD2 3.75Å; F111-L139 HydrophobicContact CZ-CD1 4.09Å; F111-L139 HydrophobicContact CZ-CD2 3.99Å
112Q98.4Very high97.4Very high82 Ų8246.8 Ų46.838%0.38324%0.236SC..Hα-helixtrans-65.1-34.1179.6-172.461.848.600111.7K108 T109 L115 D116K108-Q112 WeakPolarHBondContact O-CB 3.46Å; K108-Q112 PolarHBondContact O-N 3.06Å; T109-Q112 PolarHBondContact O-N 3.09Å; Q112-L115 PolarHBondContact O-N 3.22Å; Q112-D116 PolarHBondContact NE2-OD1 3.5Å; Q112-D116 VanDerWaalsContact O-CB 3.3Å; Q112-D116 WeakPolarHBondContact O-CB 3.32Å; Q112-D116 PolarHBondContact O-N 2.83Å
113S98Very high97.3Very high62 Ų6247.2 Ų47.243%0.43424%0.237SC..Hα-helixtrans-64.4-40.1175.670.90000112T109 G110 F111T109-S113 PolarHBondContact O-N 3.07Å; T109-S113 VanDerWaalsContact O-N 3.09Å; G110-S113 PolarHBondContact O-N 2.85Å; G110-S113 PolarHBondContact O-OG 3.23Å; F111-S113 VanDerWaalsContact C-N 3.3Å; F111-S113 PolarHBondContact O-N 3.31Å
114W98.4Very high97.1Very high2 Ų254.7 Ų54.71%0.00826%0.261CS..Hα-helixtrans-63.6-40171.4-61.4-27.1000112.7N100 W101 A102 G110 F111 E117 H135 Y136 L139 I163 C165N100-W114 HydrophobicContact CB-CD2 3.91Å; N100-W114 HydrophobicContact CB-CE3 4.19Å; N100-W114 HydrophobicContact CB-CG 4.48Å; N100-W114 HydrophobicContact CB-CH2 4Å; N100-W114 HydrophobicContact CB-CZ2 3.72Å; N100-W114 HydrophobicContact CB-CZ3 4.23Å; W101-W114 VanDerWaalsContact C-CZ2 3.5Å; W101-W114 PolarHBondContact O-NE1 3.19Å; A102-W114 HydrophobicContact CB-CZ2 3.65Å; G110-W114 PolarHBondContact O-N 3.36Å; F111-W114 AromaticContact CD2-CE3 3.96Å; F111-W114 HydrophobicContact CD2-CE3 3.96Å; F111-W114 HydrophobicContact CD2-CZ3 4.14Å; F111-W114 WeakPolarHBondContact O-CB 3.18Å; F111-W114 PolarHBondContact O-N 2.81Å; W114-E117 WeakPolarHBondContact O-CB 3.33Å; W114-H135 HydrophobicContact CB-CB 3.65Å; W114-H135 VanDerWaalsContact CD1-CB 3.46Å; W114-H135 AromaticContact CD1-CD2 3.77Å; W114-H135 AromaticContact CD1-CG 3.39Å; W114-H135 AromaticContact CD1-ND1 3.76Å; W114-H135 HydrophobicContact CG-CB 3.68Å; W114-H135 AromaticContact NE1-CD2 3.84Å; W114-H135 AromaticContact NE1-CG 3.94Å; W114-Y136 VanDerWaalsContact O-CA 3.31Å; W114-Y136 WeakPolarHBondContact O-CA 3.49Å; W114-Y136 WeakPolarHBondContact O-CB 3.39Å; W114-Y136 PolarHBondContact O-N 2.01Å; W114-L139 HydrophobicContact CB-CD1 3.78Å; W114-L139 HydrophobicContact CE3-CD2 4.5Å; W114-I163 HydrophobicContact CH2-CB 4.49Å; W114-I163 HydrophobicContact CH2-CG2 3.7Å; W114-I163 HydrophobicContact CZ2-CG2 4.32Å; W114-I163 HydrophobicContact CZ3-CG2 4.47Å; W114-C165 HydrophobicContact CH2-CB 4.18Å; W114-C165 HydrophobicContact CZ3-CB 4.27Å
115L98.5Very high97Very high20 Ų2058.1 Ų58.111%0.10528%0.282CS..Hα-helixtrans-67.2-48.5178.7179.956.1000110.7A41 L50 F111 Q112 E117 Y118 Y136 L139A41-L115 HydrophobicContact CB-CD1 3.97Å; A41-L115 HydrophobicContact CB-CD2 4.42Å; L50-L115 HydrophobicContact CD1-CD1 4Å; F111-L115 HydrophobicContact CE1-CB 4.47Å; F111-L115 PolarHBondContact O-N 3.04Å; Q112-L115 PolarHBondContact O-N 3.22Å; L115-E117 PolarHBondContact O-N 3.23Å; L115-Y118 WeakPolarHBondContact O-CD1 3.47Å; L115-Y118 PolarHBondContact O-N 2.79Å; L115-Y136 HydrophobicContact CD1-CD2 4.22Å; L115-Y136 HydrophobicContact CD1-CE2 4.42Å; L115-L139 HydrophobicContact CB-CD1 4.37Å
116D98Very high97Very high54 Ų5456.9 Ų56.929%0.28927%0.273SS..Hα-helixtrans-59.2-19-175.3-87.3-15.3000114.5Q112 Y118 K119Q112-D116 PolarHBondContact NE2-OD1 3.5Å; Q112-D116 VanDerWaalsContact O-CB 3.3Å; Q112-D116 WeakPolarHBondContact O-CB 3.32Å; Q112-D116 PolarHBondContact O-N 2.83Å; D116-Y118 PolarHBondContact O-N 3.27Å; D116-Y118 VanDerWaalsContact O-N 3.07Å; D116-K119 WeakPolarHBondContact O-CB 3.3Å; D116-K119 WeakPolarHBondContact O-CD 3.07Å; D116-K119 WeakPolarHBondContact O-CG 3.29Å; D116-K119 PolarHBondContact O-N 3.15Å; D116-K119 IonicContact OD1-NZ 2.84Å; D116-K119 PolarHBondContact OD1-NZ 3.44Å; D116-K119 IonicContact OD2-NZ 3.26Å; D116-K119 PolarHBondContact OD2-NZ 3.37Å
117E98.3Very high96.9Very high27 Ų2757.7 Ų57.713%0.12628%0.28CS..G310 helixtrans-55.6-17.5168-81.1-172.2-178.500114W114 L115 K119 N120 Y121 Q132 C133 G134 H135 Y136W114-E117 WeakPolarHBondContact O-CB 3.33Å; L115-E117 PolarHBondContact O-N 3.23Å; E117-K119 PolarHBondContact O-N 3.28Å; E117-K119 VanDerWaalsContact O-N 3.11Å; E117-N120 WeakPolarHBondContact O-CB 3.49Å; E117-N120 PolarHBondContact O-N 3.21Å; E117-Y121 PolarHBondContact O-N 3.01Å; E117-Q132 WeakPolarHBondContact CG-O 3.19Å; E117-C133 HydrophobicContact CB-CB 4.46Å; E117-C133 WeakPolarHBondContact OE2-CA 3.49Å; E117-G134 PolarHBondContact OE2-N 3.35Å; E117-H135 IonicContact OE1-CE1 2.75Å; E117-H135 IonicContact OE1-CG 3.65Å; E117-H135 IonicContact OE1-ND1 3.1Å; E117-H135 PolarHBondContact OE1-ND1 3.38Å; E117-H135 WeakPolarHBondContact OE2-CA 3.48Å; E117-H135 VanDerWaalsContact OE2-CB 3.23Å; E117-H135 WeakPolarHBondContact OE2-CB 3.39Å; E117-H135 IonicContact OE2-CG 3.15Å; E117-H135 PolarHBondContact OE2-N 3.2Å; E117-H135 IonicContact OE2-ND1 3.4Å; E117-Y136 PolarHBondContact OE2-N 3.45Å
118Y97.7Very high96.8Very high38 Ų3859.3 Ų59.315%0.14929%0.292CS..G310 helixtrans-54.7-28.817184.8-97.9000112.6L50 F51 Q53 L115 D116 N120 Y121 Y136L50-Y118 HydrophobicContact CB-CD2 3.99Å; L50-Y118 HydrophobicContact CB-CE2 4.14Å; L50-Y118 HydrophobicContact CB-CG 4.33Å; L50-Y118 HydrophobicContact CD1-CD1 4.22Å; L50-Y118 HydrophobicContact CD1-CG 4.07Å; L50-Y118 HydrophobicContact CD2-CD1 4.31Å; L50-Y118 HydrophobicContact CD2-CE1 4.19Å; F51-Y118 WeakPolarHBondContact O-CE2 3.36Å; Q53-Y118 HydrophobicContact CG-CD2 4.08Å; Q53-Y118 PolarHBondContact NE2-O 3.36Å; L115-Y118 WeakPolarHBondContact O-CD1 3.47Å; L115-Y118 PolarHBondContact O-N 2.79Å; D116-Y118 PolarHBondContact O-N 3.27Å; D116-Y118 VanDerWaalsContact O-N 3.07Å; Y118-N120 PolarHBondContact O-N 3.34Å; Y118-Y121 PolarHBondContact O-N 2.85Å; Y118-Y136 VanDerWaalsContact CB-CE2 3.47Å
119K97.2Very high96.6Very high121 Ų12161.5 Ų61.553%0.52630%0.297SS..G310 helixtrans-67.7-19.8178.2-61.9164.5-176.4158.30112.2D116 E117D116-K119 WeakPolarHBondContact O-CB 3.3Å; D116-K119 WeakPolarHBondContact O-CD 3.07Å; D116-K119 WeakPolarHBondContact O-CG 3.29Å; D116-K119 PolarHBondContact O-N 3.15Å; D116-K119 IonicContact OD1-NZ 2.84Å; D116-K119 PolarHBondContact OD1-NZ 3.44Å; D116-K119 IonicContact OD2-NZ 3.26Å; D116-K119 PolarHBondContact OD2-NZ 3.37Å; E117-K119 PolarHBondContact O-N 3.28Å; E117-K119 VanDerWaalsContact O-N 3.11Å
120N97Very high96.1Very high37 Ų3764.9 Ų64.920%0.19831%0.309CS..G310 helixtrans-101.3-8.4179.4-63.9-33000112.8E117 Y118 C128 R129 Q132E117-N120 WeakPolarHBondContact O-CB 3.49Å; E117-N120 PolarHBondContact O-N 3.21Å; Y118-N120 PolarHBondContact O-N 3.34Å; N120-C128 CarbonylContact O-C 3.56Å; N120-C128 WeakPolarHBondContact O-CA 3.24Å; N120-R129 HydrophobicContact CB-CB 4.15Å; N120-R129 WeakPolarHBondContact O-CB 3.07Å; N120-R129 PolarHBondContact O-N 3.24Å; N120-Q132 WeakPolarHBondContact CB-O 3.3Å; N120-Q132 PolarHBondContact ND2-O 3.45Å
121Y97.3Very high95.7Very high16 Ų1667.7 Ų67.76%0.06334%0.339CS..EExtended strand (participates in β ladder)trans-96.5125-178-177.2-114.8000111.8Q53 E117 Y118 F123 T127 C133 Y136 T137 L178Q53-Y121 PolarHBondContact NE2-O 3.46Å; E117-Y121 PolarHBondContact O-N 3.01Å; Y118-Y121 PolarHBondContact O-N 2.85Å; Y121-F123 VanDerWaalsContact CE1-CA 3.5Å; Y121-F123 HydrophobicContact CE1-CB 4.13Å; Y121-F123 HydrophobicContact CE1-CD2 4.02Å; Y121-F123 HydrophobicContact CE1-CG 4.42Å; Y121-T127 WeakPolarHBondContact CD2-O 3.45Å; Y121-C133 HydrophobicContact CD2-CB 4.44Å; Y121-C133 WeakPolarHBondContact CD2-SG 3.33Å; Y121-Y136 HydrophobicContact CD1-CD1 4.36Å; Y121-Y136 AromaticContact CD1-CE1 3.86Å; Y121-Y136 HydrophobicContact CD1-CE1 3.86Å; Y121-Y136 HydrophobicContact CG-CD1 4.36Å; Y121-Y136 HydrophobicContact CG-CE1 4.3Å; Y121-T137 HydrophobicContact CD1-CG2 4.5Å; Y121-T137 HydrophobicContact CD2-CG2 3.84Å; Y121-T137 HydrophobicContact CE2-CG2 3.82Å; Y121-T137 HydrophobicContact CG-CG2 4.14Å; Y121-L178 HydrophobicContact CD1-CD1 3.8Å; Y121-L178 HydrophobicContact CE1-CD1 3.29Å; Y121-L178 HydrophobicContact CE1-CD2 4.31Å; Y121-L178 HydrophobicContact CE1-CG 3.66Å
122D95.7Very high95.3Very high67 Ų6772.4 Ų72.436%0.35836%0.361SS..EExtended strand (participates in β ladder)trans-92.9115166.5179.3-27.6000109.4Y124 T125 R126 T127D122-Y124 PolarHBondContact O-N 2.75Å; D122-Y124 PolarHBondContact OD1-N 3.43Å; D122-T125 VanDerWaalsContact CB-OG1 3.24Å; D122-T125 WeakPolarHBondContact CB-OG1 3.47Å; D122-T125 PolarHBondContact OD1-N 3.29Å; D122-T125 PolarHBondContact OD1-OG1 3.4Å; D122-T125 WeakPolarHBondContact OD2-CG2 3.48Å; D122-T125 PolarHBondContact OD2-OG1 2.7Å; D122-R126 WeakPolarHBondContact O-CA 3.47Å; D122-R126 PolarHBondContact O-N 3.34Å; D122-T127 PolarHBondContact N-O 2.48Å; D122-T127 PolarHBondContact O-N 3.38Å
123F95.3Very high95.2Very high16 Ų1668.5 Ų68.57%0.0734%0.343CS..THydrogen-bonded Turntrans-64.4-38.2-176.9-172.8-84.2000113.8P54 Y121 L178 Y179 T181P54-F123 VanDerWaalsContact CD-CG 3.44Å; P54-F123 HydrophobicContact CG-CB 4.03Å; P54-F123 HydrophobicContact CG-CD1 3.37Å; P54-F123 HydrophobicContact CG-CD2 3.64Å; P54-F123 HydrophobicContact CG-CE1 3.64Å; P54-F123 HydrophobicContact CG-CE2 3.91Å; P54-F123 HydrophobicContact CG-CG 3.37Å; P54-F123 HydrophobicContact CG-CZ 3.91Å; Y121-F123 VanDerWaalsContact CE1-CA 3.5Å; Y121-F123 HydrophobicContact CE1-CB 4.13Å; Y121-F123 HydrophobicContact CE1-CD2 4.02Å; Y121-F123 HydrophobicContact CE1-CG 4.42Å; F123-L178 HydrophobicContact CE2-CB 4.36Å; F123-Y179 HydrophobicContact CD2-CE2 4.24Å; F123-Y179 HydrophobicContact CE2-CD1 4.36Å; F123-Y179 AromaticContact CE2-CD2 3.83Å; F123-Y179 HydrophobicContact CE2-CD2 3.83Å; F123-Y179 HydrophobicContact CE2-CE1 4.04Å; F123-Y179 AromaticContact CE2-CE2 3.47Å; F123-Y179 HydrophobicContact CE2-CE2 3.47Å; F123-Y179 VanDerWaalsContact CE2-CE2 3.47Å; F123-Y179 HydrophobicContact CE2-CG 4.28Å; F123-Y179 AromaticContact CE2-CZ 3.6Å; F123-Y179 HydrophobicContact CZ-CD2 4.14Å; F123-Y179 HydrophobicContact CZ-CE2 4.03Å; F123-Y179 WeakPolarHBondContact CZ-O 3.29Å; F123-T181 HydrophobicContact CD1-CG2 4.46Å; F123-T181 HydrophobicContact CE1-CG2 3.51Å; F123-T181 HydrophobicContact CE2-CG2 4.13Å; F123-T181 HydrophobicContact CZ-CG2 3.32Å
124Y93Very high95.2Very high174 Ų17467 Ų6768%0.68234%0.337SS*.THydrogen-bonded Turntrans-81.6-41.4-172.4-61.7-71000111.3D122 R126D122-Y124 PolarHBondContact O-N 2.75Å; D122-Y124 PolarHBondContact OD1-N 3.43Å; Y124-R126 VanDerWaalsContact C-N 3.33Å
125T94.3Very high95.2Very high81 Ų8169 Ų6950%0.49735%0.346SS..THydrogen-bonded Turntrans-82-15.9175.867.60000112.6D122 T127D122-T125 VanDerWaalsContact CB-OG1 3.24Å; D122-T125 WeakPolarHBondContact CB-OG1 3.47Å; D122-T125 PolarHBondContact OD1-N 3.29Å; D122-T125 PolarHBondContact OD1-OG1 3.4Å; D122-T125 WeakPolarHBondContact OD2-CG2 3.48Å; D122-T125 PolarHBondContact OD2-OG1 2.7Å; T125-T127 VanDerWaalsContact C-N 3.29Å; T125-T127 PolarHBondContact O-N 2.82Å; T125-T127 PolarHBondContact OG1-OG1 2.79Å
126R94.3Very high95.2Very high128 Ų12868 Ų6848%0.48334%0.341SS..THydrogen-bonded Turntrans60.737.7-178.4-52.2173.9-169.1147.312112.2D122 Y124 G175D122-R126 WeakPolarHBondContact O-CA 3.47Å; D122-R126 PolarHBondContact O-N 3.34Å; Y124-R126 VanDerWaalsContact C-N 3.33Å; R126-G175 PolarHBondContact NH1-O 3.39Å
127T94.5Very high95.2Very high77 Ų7766 Ų6647%0.47233%0.331SS..EExtended strand (participates in β ladder)trans-115.4146.5-177.163.10000111.8Y121 D122 T125Y121-T127 WeakPolarHBondContact CD2-O 3.45Å; D122-T127 PolarHBondContact N-O 2.48Å; D122-T127 PolarHBondContact O-N 3.38Å; T125-T127 VanDerWaalsContact C-N 3.29Å; T125-T127 PolarHBondContact O-N 2.82Å; T125-T127 PolarHBondContact OG1-OG1 2.79Å
128C94.8Very high95.2Very high46 Ų4664.7 Ų64.731%0.31133%0.325SS..EExtended strand (participates in β ladder)trans-97.7122.3168.9-54.40000109.5N120 M130 G131 C133N120-C128 CarbonylContact O-C 3.56Å; N120-C128 WeakPolarHBondContact O-CA 3.24Å; C128-M130 PolarHBondContact O-N 2.82Å; C128-G131 PolarHBondContact O-N 2.7Å; C128-G131 VanDerWaalsContact O-N 3.09Å; C128-C133 VanDerWaalsContact CA-SG 3.56Å; C128-C133 HydrophobicContact CB-CB 3.7Å; C128-C133 WeakPolarHBondContact CB-SG 3.38Å; C128-C133 VanDerWaalsContact SG-CA 3.59Å; C128-C133 WeakPolarHBondContact SG-CB 3.45Å; C128-C133 PolarHBondContact SG-N 3.02Å; C128-C133 VanDerWaalsContact SG-N 3.45Å; C128-C133 CovalentContact SG-SG 2.01Å; C128-C133 PolarHBondContact SG-SG 2.96Å
129R92.9Very high95.2Very high178 Ų17862.9 Ų62.967%0.67232%0.318SS*.G310 helixtrans-56.8126163.4-173.7177.5179-173.20.3108.7N120 G131 Q132N120-R129 HydrophobicContact CB-CB 4.15Å; N120-R129 WeakPolarHBondContact O-CB 3.07Å; N120-R129 PolarHBondContact O-N 3.24Å; R129-G131 PolarHBondContact O-N 3.46Å; R129-G131 VanDerWaalsContact O-N 3.11Å; R129-Q132 PolarHBondContact O-N 3.03Å
130M89.1Confident95.3Very high131 Ų13157.1 Ų57.165%0.64529%0.293SS*.G310 helixtrans58.716.9-177.3-55.6174.3-59.100114.9C128 Q132C128-M130 PolarHBondContact O-N 2.82Å; M130-Q132 HydrophobicContact CB-CG 4.48Å; M130-Q132 PolarHBondContact O-N 3.46Å
131G88.2Confident95.3Very high61 Ų6155.7 Ų55.763%0.62928%0.284SS*.G310 helixtrans725.1-176.900000114.7C128 R129 C133C128-G131 PolarHBondContact O-N 2.7Å; C128-G131 VanDerWaalsContact O-N 3.09Å; R129-G131 PolarHBondContact O-N 3.46Å; R129-G131 VanDerWaalsContact O-N 3.11Å; G131-C133 PolarHBondContact O-N 3.37Å
132Q90.2Very high95.4Very high103 Ų10356.3 Ų56.348%0.48129%0.288SS..THydrogen-bonded Turntrans-100.567.5-171-68.8176.7-12.400111.5E117 N120 R129 M130E117-Q132 WeakPolarHBondContact CG-O 3.19Å; N120-Q132 WeakPolarHBondContact CB-O 3.3Å; N120-Q132 PolarHBondContact ND2-O 3.45Å; R129-Q132 PolarHBondContact O-N 3.03Å; M130-Q132 HydrophobicContact CB-CG 4.48Å; M130-Q132 PolarHBondContact O-N 3.46Å
133C96.9Very high95.5Very high0 Ų057.8 Ų57.80%030%0.296CS..THydrogen-bonded Turntrans-146.68.3171.285.40000116.4E117 Y121 C128 G131 H135 Y136 T137E117-C133 HydrophobicContact CB-CB 4.46Å; E117-C133 WeakPolarHBondContact OE2-CA 3.49Å; Y121-C133 HydrophobicContact CD2-CB 4.44Å; Y121-C133 WeakPolarHBondContact CD2-SG 3.33Å; C128-C133 VanDerWaalsContact CA-SG 3.56Å; C128-C133 HydrophobicContact CB-CB 3.7Å; C128-C133 WeakPolarHBondContact CB-SG 3.38Å; C128-C133 VanDerWaalsContact SG-CA 3.59Å; C128-C133 WeakPolarHBondContact SG-CB 3.45Å; C128-C133 PolarHBondContact SG-N 3.02Å; C128-C133 VanDerWaalsContact SG-N 3.45Å; C128-C133 CovalentContact SG-SG 2.01Å; C128-C133 PolarHBondContact SG-SG 2.96Å; G131-C133 PolarHBondContact O-N 3.37Å; C133-H135 VanDerWaalsContact C-N 3.26Å; C133-H135 PolarHBondContact O-N 2.92Å; C133-Y136 PolarHBondContact O-N 3.26Å; C133-T137 WeakPolarHBondContact O-CB 3.25Å; C133-T137 VanDerWaalsContact O-CG2 3.24Å; C133-T137 WeakPolarHBondContact O-CG2 3.44Å; C133-T137 PolarHBondContact O-N 3.25Å; C133-T137 PolarHBondContact O-OG1 2.71Å
134G97.3Very high95.6Very high31 Ų3157 Ų5732%0.3229%0.293SS..Hα-helixtrans-62.2-31.8-176.900000113.6E117 T137 Q138 N172E117-G134 PolarHBondContact OE2-N 3.35Å; G134-T137 VanDerWaalsContact CA-OG1 3.3Å; G134-T137 WeakPolarHBondContact CA-OG1 3.38Å; G134-T137 PolarHBondContact O-OG1 2.78Å; G134-Q138 PolarHBondContact O-N 2.8Å; G134-N172 PolarHBondContact O-ND2 3.24Å
135H98.2Very high95.9Very high43 Ų4351.9 Ų51.920%0.19928%0.279CS..Hα-helixtrans-75.3-46.4179.7-54115.6000111N100 W114 E117 C133 Q138 L139N100-H135 PolarHBondContact ND2-O 2.88Å; N100-H135 WeakPolarHBondContact OD1-CA 3.23Å; W114-H135 HydrophobicContact CB-CB 3.65Å; W114-H135 VanDerWaalsContact CD1-CB 3.46Å; W114-H135 AromaticContact CD1-CD2 3.77Å; W114-H135 AromaticContact CD1-CG 3.39Å; W114-H135 AromaticContact CD1-ND1 3.76Å; W114-H135 HydrophobicContact CG-CB 3.68Å; W114-H135 AromaticContact NE1-CD2 3.84Å; W114-H135 AromaticContact NE1-CG 3.94Å; E117-H135 IonicContact OE1-CE1 2.75Å; E117-H135 IonicContact OE1-CG 3.65Å; E117-H135 IonicContact OE1-ND1 3.1Å; E117-H135 PolarHBondContact OE1-ND1 3.38Å; E117-H135 WeakPolarHBondContact OE2-CA 3.48Å; E117-H135 VanDerWaalsContact OE2-CB 3.23Å; E117-H135 WeakPolarHBondContact OE2-CB 3.39Å; E117-H135 IonicContact OE2-CG 3.15Å; E117-H135 PolarHBondContact OE2-N 3.2Å; E117-H135 IonicContact OE2-ND1 3.4Å; C133-H135 VanDerWaalsContact C-N 3.26Å; C133-H135 PolarHBondContact O-N 2.92Å; H135-Q138 PolarHBondContact O-N 3Å; H135-L139 WeakPolarHBondContact O-CG 3.46Å; H135-L139 PolarHBondContact O-N 3.35Å
136Y98.5Very high96.1Very high0 Ų048.3 Ų48.30%026%0.257CS..Hα-helixtrans-58.4-50.6176165.2-110.1000111.4V45 L50 Q53 W114 L115 E117 Y118 Y121 C133 Q138 L139 V140 L178V45-Y136 HydrophobicContact CG1-CE2 4.48Å; L50-Y136 HydrophobicContact CD1-CE2 3.75Å; Q53-Y136 WeakPolarHBondContact CG-OH 3.48Å; W114-Y136 VanDerWaalsContact O-CA 3.31Å; W114-Y136 WeakPolarHBondContact O-CA 3.49Å; W114-Y136 WeakPolarHBondContact O-CB 3.39Å; W114-Y136 PolarHBondContact O-N 2.01Å; L115-Y136 HydrophobicContact CD1-CD2 4.22Å; L115-Y136 HydrophobicContact CD1-CE2 4.42Å; E117-Y136 PolarHBondContact OE2-N 3.45Å; Y118-Y136 VanDerWaalsContact CB-CE2 3.47Å; Y121-Y136 HydrophobicContact CD1-CD1 4.36Å; Y121-Y136 AromaticContact CD1-CE1 3.86Å; Y121-Y136 HydrophobicContact CD1-CE1 3.86Å; Y121-Y136 HydrophobicContact CG-CD1 4.36Å; Y121-Y136 HydrophobicContact CG-CE1 4.3Å; C133-Y136 PolarHBondContact O-N 3.26Å; Y136-Q138 PolarHBondContact O-N 3.4Å; Y136-L139 WeakPolarHBondContact O-CB 3.4Å; Y136-L139 PolarHBondContact O-N 3.21Å; Y136-V140 HydrophobicContact CD2-CG1 4.4Å; Y136-V140 HydrophobicContact CD2-CG2 4.3Å; Y136-V140 HydrophobicContact CE1-CG2 4.08Å; Y136-V140 HydrophobicContact CE2-CB 4.44Å; Y136-V140 HydrophobicContact CE2-CG1 3.82Å; Y136-V140 HydrophobicContact CE2-CG2 3.73Å; Y136-V140 PolarHBondContact O-N 3.26Å; Y136-L178 HydrophobicContact CD1-CD1 4.46Å; Y136-L178 HydrophobicContact CE1-CD1 3.85Å
137T98.2Very high96.3Very high10 Ų1042.2 Ų42.26%0.06123%0.234CC..Hα-helixtrans-57.5-37-177.547.30000111.9Y121 C133 G134 W141 N172 L178Y121-T137 HydrophobicContact CD1-CG2 4.5Å; Y121-T137 HydrophobicContact CD2-CG2 3.84Å; Y121-T137 HydrophobicContact CE2-CG2 3.82Å; Y121-T137 HydrophobicContact CG-CG2 4.14Å; C133-T137 WeakPolarHBondContact O-CB 3.25Å; C133-T137 VanDerWaalsContact O-CG2 3.24Å; C133-T137 WeakPolarHBondContact O-CG2 3.44Å; C133-T137 PolarHBondContact O-N 3.25Å; C133-T137 PolarHBondContact O-OG1 2.71Å; G134-T137 VanDerWaalsContact CA-OG1 3.3Å; G134-T137 WeakPolarHBondContact CA-OG1 3.38Å; G134-T137 PolarHBondContact O-OG1 2.78Å; T137-W141 PolarHBondContact O-N 3.42Å; T137-W141 VanDerWaalsContact O-N 3.15Å; T137-N172 WeakPolarHBondContact CB-OD1 3.41Å; T137-N172 PolarHBondContact OG1-OD1 3.07Å; T137-L178 HydrophobicContact CG2-CD1 3.91Å; T137-L178 HydrophobicContact CG2-CD2 3.59Å; T137-L178 HydrophobicContact CG2-CG 4.35Å
138Q98.6Very high96.5Very high1 Ų138.5 Ų38.51%0.00521%0.211CC..Hα-helixtrans-71-39.7174-178.757.287.800113G134 H135 Y136 V140 W141 T144 Y167 N172G134-Q138 PolarHBondContact O-N 2.8Å; H135-Q138 PolarHBondContact O-N 3Å; Y136-Q138 PolarHBondContact O-N 3.4Å; Q138-V140 PolarHBondContact O-N 3.09Å; Q138-W141 PolarHBondContact O-N 3.48Å; Q138-T144 PolarHBondContact NE2-OG1 3.49Å; Q138-Y167 HydrophobicContact CG-CD1 4.1Å; Q138-Y167 HydrophobicContact CG-CD2 3.27Å; Q138-Y167 HydrophobicContact CG-CE1 4.42Å; Q138-Y167 HydrophobicContact CG-CE2 3.67Å; Q138-Y167 HydrophobicContact CG-CG 3.52Å; Q138-N172 PolarHBondContact N-OD1 3.38Å; Q138-N172 VanDerWaalsContact N-OD1 3.12Å
139L98.5Very high96.7Very high0 Ų036.3 Ų36.30%020%0.197CC..Hα-helixtrans-56.8-39.8178.3-72.4177.1000112H38 R42 F111 W114 L115 H135 Y136 Y167H38-L139 WeakPolarHBondContact CD2-CD2 3.49Å; H38-L139 VanDerWaalsContact NE2-CD2 3.33Å; H38-L139 WeakPolarHBondContact NE2-CD2 3.44Å; R42-L139 WeakPolarHBondContact CG-O 3.33Å; R42-L139 PolarHBondContact NH1-O 3.23Å; F111-L139 HydrophobicContact CE2-CD1 4.43Å; F111-L139 HydrophobicContact CE2-CD2 3.75Å; F111-L139 HydrophobicContact CZ-CD1 4.09Å; F111-L139 HydrophobicContact CZ-CD2 3.99Å; W114-L139 HydrophobicContact CB-CD1 3.78Å; W114-L139 HydrophobicContact CE3-CD2 4.5Å; L115-L139 HydrophobicContact CB-CD1 4.37Å; H135-L139 WeakPolarHBondContact O-CG 3.46Å; H135-L139 PolarHBondContact O-N 3.35Å; Y136-L139 WeakPolarHBondContact O-CB 3.4Å; Y136-L139 PolarHBondContact O-N 3.21Å; L139-Y167 HydrophobicContact CD2-CE1 4.24Å; L139-Y167 WeakPolarHBondContact CD2-OH 3.46Å
140V98.3Very high97Very high0 Ų027.9 Ų27.90%017%0.165CC..THydrogen-bonded Turntrans-106.717-175-56.30000113.7V45 I59 Y136 Q138 E142 L178 Y179V45-V140 HydrophobicContact CG1-CB 4.41Å; V45-V140 HydrophobicContact CG1-CG1 3.89Å; V45-V140 HydrophobicContact CG2-CB 4.27Å; V45-V140 HydrophobicContact CG2-CG1 4.08Å; I59-V140 HydrophobicContact CD1-CB 4.05Å; I59-V140 VanDerWaalsContact CD1-O 3.25Å; I59-V140 WeakPolarHBondContact CD1-O 3.31Å; Y136-V140 HydrophobicContact CD2-CG1 4.4Å; Y136-V140 HydrophobicContact CD2-CG2 4.3Å; Y136-V140 HydrophobicContact CE1-CG2 4.08Å; Y136-V140 HydrophobicContact CE2-CB 4.44Å; Y136-V140 HydrophobicContact CE2-CG1 3.82Å; Y136-V140 HydrophobicContact CE2-CG2 3.73Å; Y136-V140 PolarHBondContact O-N 3.26Å; Q138-V140 PolarHBondContact O-N 3.09Å; V140-E142 PolarHBondContact O-N 3Å; V140-L178 HydrophobicContact CG2-CB 4.5Å; V140-L178 HydrophobicContact CG2-CD1 3.74Å; V140-Y179 HydrophobicContact CB-CD1 4.31Å; V140-Y179 HydrophobicContact CB-CE1 4.26Å; V140-Y179 HydrophobicContact CG2-CD1 4.14Å; V140-Y179 HydrophobicContact CG2-CE1 3.87Å; V140-Y179 WeakPolarHBondContact O-CD1 3.4Å
141W98.4Very high97.3Very high6 Ų622 Ų222%0.02314%0.136CC..  trans-67.1119.8176.4-159.2-90.5000110.9R42 T137 Q138 D143 T144 G171 N172 Y173 R176 L178R42-W141 PolarHBondContact NH1-O 2.82Å; T137-W141 PolarHBondContact O-N 3.42Å; T137-W141 VanDerWaalsContact O-N 3.15Å; Q138-W141 PolarHBondContact O-N 3.48Å; W141-D143 PolarHBondContact O-N 3.35Å; W141-T144 PolarHBondContact O-N 3.42Å; W141-G171 VanDerWaalsContact CE2-CA 3.5Å; W141-G171 VanDerWaalsContact CG-CA 3.41Å; W141-N172 VanDerWaalsContact CZ3-CA 3.49Å; W141-Y173 VanDerWaalsContact CH2-N 3.25Å; W141-Y173 AromaticContact CZ2-CD2 3.85Å; W141-Y173 HydrophobicContact CZ2-CD2 3.85Å; W141-Y173 HydrophobicContact CZ2-CG 4.42Å; W141-R176 HydrophobicContact CH2-CB 3.98Å; W141-R176 HydrophobicContact CZ2-CB 4.01Å; W141-L178 HydrophobicContact CE3-CD2 3.65Å; W141-L178 HydrophobicContact CZ3-CD2 3.47Å; W141-L178 VanDerWaalsContact CZ3-CD2 3.47Å
142E98Very high97.7Very high30 Ų3019.9 Ų19.914%0.1411%0.111CC..THydrogen-bonded Turntrans-62-41.8-170.5-179.6161.6-14000112.6S58 V140 T144 L178 Y179 R180S58-E142 VanDerWaalsContact C-OE1 3.28Å; S58-E142 WeakPolarHBondContact CB-OE1 3.47Å; S58-E142 PolarHBondContact OG-OE1 3.22Å; V140-E142 PolarHBondContact O-N 3Å; E142-T144 VanDerWaalsContact C-N 3.27Å; E142-T144 PolarHBondContact O-N 3.22Å; E142-L178 WeakPolarHBondContact CB-O 3.38Å; E142-L178 PolarHBondContact N-O 3Å; E142-Y179 WeakPolarHBondContact OE2-CA 3.39Å; E142-R180 IonicContact OE1-NE 3.99Å; E142-R180 WeakPolarHBondContact OE2-CG 3.4Å; E142-R180 PolarHBondContact OE2-N 2.85Å; E142-R180 IonicContact OE2-NE 3.93Å
143D97.6Very high97.9Very high97 Ų9722.9 Ų22.952%0.51912%0.123SC..THydrogen-bonded Turntrans-74.7-14.6-177.3-64.3-25.8000113.5W141 T145 P169W141-D143 PolarHBondContact O-N 3.35Å; D143-T145 PolarHBondContact O-N 2.98Å; D143-P169 WeakPolarHBondContact O-CD 3.3Å; D143-P169 VanDerWaalsContact O-CG 3.26Å; D143-P169 WeakPolarHBondContact O-CG 3.34Å
144T98.8Very high97.8Very high1 Ų123 Ų231%0.00612%0.124CC..  trans-70.4127.2174.4-65.80000109.2R42 L62 Q138 W141 E142 Y167 P169R42-T144 PolarHBondContact NH2-O 3.19Å; L62-T144 HydrophobicContact CD1-CG2 4.45Å; L62-T144 HydrophobicContact CD2-CG2 3.9Å; L62-T144 WeakPolarHBondContact CD2-O 2.85Å; Q138-T144 PolarHBondContact NE2-OG1 3.49Å; W141-T144 PolarHBondContact O-N 3.42Å; E142-T144 VanDerWaalsContact C-N 3.27Å; E142-T144 PolarHBondContact O-N 3.22Å; T144-Y167 HydrophobicContact CG2-CD1 4.14Å; T144-Y167 HydrophobicContact CG2-CG 4.48Å; T144-P169 PolarHBondContact OG1-O 3.46Å
145T98.7Very high97.3Very high65 Ų6527.2 Ų27.240%0.39915%0.145SC..  trans-112.3-29.7-175.8580000112.9L62 Q63 D143 G168L62-T145 WeakPolarHBondContact CA-O 3.37Å; Q63-T145 PolarHBondContact N-O 3.24Å; D143-T145 PolarHBondContact O-N 2.98Å; T145-G168 PolarHBondContact N-O 2.84Å; T145-G168 PolarHBondContact OG1-O 2.88Å
146D98.8Very high96.8Very high6 Ų633.2 Ų33.23%0.03218%0.179CC..EExtended strand (participates in β ladder)trans-124.2144.2-171.2-65.9-138.5000110.4Q63 N65 L68 K93 F94 Y167 G168Q63-D146 CarbonylContact O-C 3.57Å; Q63-D146 VanDerWaalsContact O-CA 3.3Å; Q63-D146 WeakPolarHBondContact O-CA 3.26Å; N65-D146 HydrophobicContact CB-CB 3.91Å; N65-D146 PolarHBondContact ND2-OD1 3.24Å; L68-D146 HydrophobicContact CD1-CB 3.89Å; K93-D146 VanDerWaalsContact NZ-CG 3.33Å; K93-D146 IonicContact NZ-OD1 2.72Å; K93-D146 PolarHBondContact NZ-OD1 2.84Å; K93-D146 IonicContact NZ-OD2 3.69Å; K93-D146 PolarHBondContact NZ-OD2 2.04Å; K93-D146 VanDerWaalsContact NZ-OD2 3.1Å; F94-D146 HydrophobicContact CE2-CB 3.63Å; F94-D146 HydrophobicContact CZ-CB 3.81Å; F94-D146 VanDerWaalsContact CZ-CG 3.44Å; F94-D146 WeakPolarHBondContact CZ-OD2 3.31Å; D146-Y167 WeakPolarHBondContact O-CA 3.46Å; D146-G168 PolarHBondContact N-O 2.87Å; D146-G168 PolarHBondContact O-N 3.26Å
147V98.9Very high96.1Very high0 Ų034.5 Ų34.50%018%0.184CC..EExtended strand (participates in β ladder)trans-132.8144.4168.864.90000109.9L35 L62 Q63 W64 N65 C165 N166 Y167L35-V147 HydrophobicContact CD1-CG1 3.88Å; L62-V147 HydrophobicContact CB-CG1 4.01Å; L62-V147 HydrophobicContact CD1-CB 3.9Å; L62-V147 HydrophobicContact CD1-CG1 4.04Å; Q63-V147 PolarHBondContact O-N 3.49Å; W64-V147 CarbonylContact C-O 3.58Å; W64-V147 VanDerWaalsContact CA-O 3.29Å; W64-V147 WeakPolarHBondContact CA-O 3.39Å; W64-V147 HydrophobicContact CE3-CG1 4.19Å; N65-V147 PolarHBondContact N-O 3.3Å; V147-C165 HydrophobicContact CG2-CB 4.29Å; V147-N166 WeakPolarHBondContact CA-O 3.33Å; V147-Y167 HydrophobicContact CB-CD1 4.3Å; V147-Y167 HydrophobicContact CB-CE1 4.42Å; V147-Y167 HydrophobicContact CG2-CD1 3.94Å; V147-Y167 HydrophobicContact CG2-CE1 3.71Å
148G98.6Very high95.8Very high0 Ų039.4 Ų39.40%022%0.217CC..EExtended strand (participates in β ladder)trans-146134.1165.300000109.2N166G148-N166 PolarHBondContact N-O 2.96Å; G148-N166 PolarHBondContact O-N 2.96Å
149C98.6Very high95.4Very high0 Ų044.6 Ų44.60%024%0.237CC..EExtended strand (participates in β ladder)trans-121.4158.5-174.1-51.30000111.8L26 L34 W64 E69 V164 C165L26-C149 WeakPolarHBondContact CD2-O 3.24Å; L34-C149 HydrophobicContact CD1-CB 3.67Å; W64-C149 HydrophobicContact CH2-CB 3.7Å; W64-C149 VanDerWaalsContact CH2-N 3.26Å; W64-C149 HydrophobicContact CZ2-CB 4.47Å; W64-C149 VanDerWaalsContact CZ2-N 3.33Å; W64-C149 HydrophobicContact CZ3-CB 4.39Å; E69-C149 VanDerWaalsContact CG-O 3.31Å; E69-C149 WeakPolarHBondContact CG-O 3.49Å; C149-V164 CarbonylContact C-O 3.56Å; C149-V164 WeakPolarHBondContact CA-O 3.46Å; C149-V164 WeakPolarHBondContact CB-O 3.33Å; C149-C165 HydrophobicContact CB-CB 4.04Å; C149-C165 WeakPolarHBondContact CB-SG 3.06Å; C149-C165 WeakPolarHBondContact SG-CB 3.47Å; C149-C165 CovalentContact SG-SG 2.04Å; C149-C165 PolarHBondContact SG-SG 3.05Å
150G97.7Very high95.2Very high0 Ų046 Ų460%025%0.252CS..EExtended strand (participates in β ladder)trans-126.3143.4169.100000109.7Q73 V164Q73-G150 VanDerWaalsContact OE1-CA 3.25Å; G150-V164 PolarHBondContact N-O 3.3Å; G150-V164 PolarHBondContact O-N 3.4Å
151V96.9Very high95.1Very high7 Ų747.3 Ų47.34%0.04226%0.258CS..EExtended strand (participates in β ladder)trans-134.6128.6178.6-177.80000108L26 M30 L34 Q73 S76 I107 L161 S162 I163L26-V151 HydrophobicContact CD1-CB 3.8Å; L26-V151 HydrophobicContact CD1-CG2 3.63Å; M30-V151 HydrophobicContact SD-CB 4.34Å; M30-V151 HydrophobicContact SD-CG1 4.4Å; L34-V151 HydrophobicContact CD1-CG2 3.86Å; Q73-V151 PolarHBondContact NE2-O 3Å; S76-V151 PolarHBondContact OG-N 2.91Å; I107-V151 HydrophobicContact CD1-CG2 4.24Å; I107-V151 HydrophobicContact CG1-CG1 4.48Å; I107-V151 HydrophobicContact CG1-CG2 4.34Å; V151-L161 HydrophobicContact CG1-CB 4.44Å; V151-L161 HydrophobicContact CG1-CD1 4.12Å; V151-S162 WeakPolarHBondContact CA-O 3.48Å; V151-I163 HydrophobicContact CG1-CG1 4.34Å; V151-I163 HydrophobicContact CG2-CG1 4.48Å; V151-I163 HydrophobicContact CG2-CG2 4.18Å
152T95.6Very high95Very high18 Ų1847 Ų4711%0.1126%0.257CS..EExtended strand (participates in β ladder)trans-129.3129.2176.9-500000109Q73 S76 D77 C154 L161 S162Q73-T152 PolarHBondContact NE2-OG1 2.92Å; S76-T152 WeakPolarHBondContact CB-OG1 3.15Å; S76-T152 WeakPolarHBondContact O-CB 3.14Å; S76-T152 PolarHBondContact O-OG1 3.36Å; S76-T152 PolarHBondContact OG-OG1 3.18Å; D77-T152 WeakPolarHBondContact CA-OG1 3.04Å; D77-T152 PolarHBondContact N-OG1 3.17Å; D77-T152 VanDerWaalsContact N-OG1 3.17Å; D77-T152 PolarHBondContact OD1-OG1 3.18Å; T152-C154 PolarHBondContact O-SG 3.11Å; T152-L161 WeakPolarHBondContact O-CA 3.15Å; T152-S162 PolarHBondContact N-O 2.81Å; T152-S162 PolarHBondContact O-N 3.46Å
153K95.3Very high95Very high166 Ų16645.6 Ų45.672%0.72225%0.25SS*.EExtended strand (participates in β ladder)trans-75.1122.9167.3-175.9176.4-179.2178.30108.3P155 L161K153-P155 WeakPolarHBondContact O-CD 3.45Å; K153-L161 HydrophobicContact CB-CD2 3.92Å; K153-L161 HydrophobicContact CG-CD2 4.2Å
154C93.7Very high95Very high3 Ų341 Ų412%0.0223%0.226CC..  trans-11896-171.9-650000109.5C79 T152 N156 F157 G160C79-C154 VanDerWaalsContact CA-SG 3.51Å; C79-C154 HydrophobicContact CB-CB 3.59Å; C79-C154 WeakPolarHBondContact CB-SG 3.24Å; C79-C154 WeakPolarHBondContact SG-CB 3.26Å; C79-C154 CovalentContact SG-SG 2.03Å; C79-C154 PolarHBondContact SG-SG 3.24Å; T152-C154 PolarHBondContact O-SG 3.11Å; C154-N156 VanDerWaalsContact C-N 3.25Å; C154-N156 PolarHBondContact O-N 3.25Å; C154-N156 VanDerWaalsContact O-N 3.16Å; C154-F157 HydrophobicContact CB-CB 3.29Å; C154-F157 HydrophobicContact CB-CD1 4.21Å; C154-F157 HydrophobicContact CB-CG 4.04Å; C154-F157 WeakPolarHBondContact O-CB 3.37Å; C154-F157 PolarHBondContact O-N 2.85Å; C154-G160 PolarHBondContact N-O 3.09Å
155P87.3Confident95Very high118 Ų11840.9 Ų40.977%0.76623%0.225SC*.THydrogen-bonded Turntrans-58.3-32.4-170.9-27.135.4000114.9K153K153-P155 WeakPolarHBondContact O-CD 3.45Å
156N87.4Confident95Very high169 Ų16937.8 Ų37.890%0.90421%0.206SC*.THydrogen-bonded Turntrans-1008.8-178.8-60.2-32.4000112.9C154C154-N156 VanDerWaalsContact C-N 3.25Å; C154-N156 PolarHBondContact O-N 3.25Å; C154-N156 VanDerWaalsContact O-N 3.16Å
157F84.9Confident95Very high27 Ų2737.5 Ų37.512%0.11821%0.205CC..SBendtrans-98.3130.4-178-162.4-129.2000109.6C79 V81 W101 C154 Y159 G160C79-F157 VanDerWaalsContact O-CD2 3.23Å; C79-F157 WeakPolarHBondContact O-CD2 3.4Å; C79-F157 WeakPolarHBondContact O-CE2 3.34Å; V81-F157 HydrophobicContact CG2-CE2 4.01Å; V81-F157 HydrophobicContact CG2-CZ 3.74Å; W101-F157 AromaticContact CH2-CE1 3.97Å; W101-F157 HydrophobicContact CH2-CE1 3.97Å; W101-F157 AromaticContact CH2-CZ 3.74Å; W101-F157 HydrophobicContact CH2-CZ 3.74Å; W101-F157 AromaticContact CZ2-CE1 3.61Å; W101-F157 HydrophobicContact CZ2-CE1 3.61Å; W101-F157 AromaticContact CZ2-CZ 3.47Å; W101-F157 HydrophobicContact CZ2-CZ 3.47Å; W101-F157 VanDerWaalsContact CZ2-CZ 3.47Å; C154-F157 HydrophobicContact CB-CB 3.29Å; C154-F157 HydrophobicContact CB-CD1 4.21Å; C154-F157 HydrophobicContact CB-CG 4.04Å; C154-F157 WeakPolarHBondContact O-CB 3.37Å; C154-F157 PolarHBondContact O-N 2.85Å; F157-Y159 AromaticContact CD1-CD2 3.81Å; F157-Y159 HydrophobicContact CD1-CD2 3.81Å; F157-Y159 AromaticContact CE1-CD2 3.38Å; F157-Y159 HydrophobicContact CE1-CD2 3.38Å; F157-Y159 HydrophobicContact CE1-CE2 4.12Å; F157-Y159 HydrophobicContact CE1-CG 4.29Å; F157-Y159 HydrophobicContact CE2-CD2 4.24Å; F157-Y159 HydrophobicContact CE2-CE2 4.38Å; F157-Y159 HydrophobicContact CG-CD2 4.39Å; F157-Y159 AromaticContact CZ-CD2 3.6Å; F157-Y159 HydrophobicContact CZ-CD2 3.6Å; F157-Y159 AromaticContact CZ-CE2 3.86Å; F157-Y159 HydrophobicContact CZ-CE2 3.86Å; F157-Y159 PolarHBondContact O-N 3.49Å; F157-G160 PolarHBondContact O-N 2.95Å; F157-G160 VanDerWaalsContact O-N 3.13Å
158P90.6Very high95Very high114 Ų11437.5 Ų37.574%0.7421%0.205SC*.THydrogen-bonded Turntrans-61.9-17.1-169.522.3-33.5000114.1
159Y91.7Very high95Very high110 Ų11039.5 Ų39.543%0.43122%0.218SC..THydrogen-bonded Turntrans-95.4-16.7-177.4-50.8-82.3000114.5V81 W101 G103 A104 K105 F157 L161V81-Y159 HydrophobicContact CG2-CE2 4.14Å; W101-Y159 HydrophobicContact CH2-CD2 4.41Å; W101-Y159 HydrophobicContact CH2-CE2 4.22Å; G103-Y159 VanDerWaalsContact CA-CB 3.46Å; G103-Y159 WeakPolarHBondContact O-CD1 3.47Å; A104-Y159 CarbonylContact C-O 3.46Å; K105-Y159 WeakPolarHBondContact CA-O 3.31Å; K105-Y159 PolarHBondContact N-O 3.35Å; F157-Y159 AromaticContact CD1-CD2 3.81Å; F157-Y159 HydrophobicContact CD1-CD2 3.81Å; F157-Y159 AromaticContact CE1-CD2 3.38Å; F157-Y159 HydrophobicContact CE1-CD2 3.38Å; F157-Y159 HydrophobicContact CE1-CE2 4.12Å; F157-Y159 HydrophobicContact CE1-CG 4.29Å; F157-Y159 HydrophobicContact CE2-CD2 4.24Å; F157-Y159 HydrophobicContact CE2-CE2 4.38Å; F157-Y159 HydrophobicContact CG-CD2 4.39Å; F157-Y159 AromaticContact CZ-CD2 3.6Å; F157-Y159 HydrophobicContact CZ-CD2 3.6Å; F157-Y159 AromaticContact CZ-CE2 3.86Å; F157-Y159 HydrophobicContact CZ-CE2 3.86Å; F157-Y159 PolarHBondContact O-N 3.49Å; Y159-L161 PolarHBondContact O-N 2.76Å
160G93.7Very high95Very high30 Ų3039.6 Ų39.631%0.30922%0.218SC..SBendtrans93.2-58.4-176.500000114.4C154 F157C154-G160 PolarHBondContact N-O 3.09Å; F157-G160 PolarHBondContact O-N 2.95Å; F157-G160 VanDerWaalsContact O-N 3.13Å
161L95.8Very high95Very high26 Ų2639.6 Ų39.614%0.13622%0.218CC..EExtended strand (participates in β ladder)trans-111.9145.8174.2-52-179000111.4G103 A104 I107 V151 T152 K153 Y159 I163G103-L161 VanDerWaalsContact CA-O 3.31Å; G103-L161 WeakPolarHBondContact CA-O 3.21Å; A104-L161 PolarHBondContact N-O 2.87Å; A104-L161 WeakPolarHBondContact O-CA 3.22Å; A104-L161 WeakPolarHBondContact O-CB 3.25Å; A104-L161 WeakPolarHBondContact O-CG 3.18Å; A104-L161 PolarHBondContact O-N 3.21Å; I107-L161 HydrophobicContact CG1-CD1 4.45Å; V151-L161 HydrophobicContact CG1-CB 4.44Å; V151-L161 HydrophobicContact CG1-CD1 4.12Å; T152-L161 WeakPolarHBondContact O-CA 3.15Å; K153-L161 HydrophobicContact CB-CD2 3.92Å; K153-L161 HydrophobicContact CG-CD2 4.2Å; Y159-L161 PolarHBondContact O-N 2.76Å; L161-I163 HydrophobicContact CB-CD1 4.44Å; L161-I163 HydrophobicContact CB-CG1 4.03Å
162S96.8Very high95Very high0 Ų042.1 Ų42.10%023%0.232CC..EExtended strand (participates in β ladder)trans-100.8115.8158.4-175.60000108.2S76 W101 V151 T152S76-S162 WeakPolarHBondContact CB-O 3.11Å; S76-S162 WeakPolarHBondContact O-CB 3.4Å; W101-S162 PolarHBondContact NE1-OG 3.29Å; V151-S162 WeakPolarHBondContact CA-O 3.48Å; T152-S162 PolarHBondContact N-O 2.81Å; T152-S162 PolarHBondContact O-N 3.46Å
163I97.6Very high95Very high0 Ų045.6 Ų45.60%024%0.243CC..EExtended strand (participates in β ladder)trans-113.6123.6-177.5-54162.4000107.7W101 A102 A104 W114 V151 L161W101-I163 CarbonylContact C-O 2.9Å; W101-I163 WeakPolarHBondContact CA-O 3.39Å; A102-I163 PolarHBondContact N-O 2.73Å; A102-I163 PolarHBondContact O-N 3.44Å; A104-I163 HydrophobicContact CB-CD1 4.08Å; W114-I163 HydrophobicContact CH2-CB 4.49Å; W114-I163 HydrophobicContact CH2-CG2 3.7Å; W114-I163 HydrophobicContact CZ2-CG2 4.32Å; W114-I163 HydrophobicContact CZ3-CG2 4.47Å; V151-I163 HydrophobicContact CG1-CG1 4.34Å; V151-I163 HydrophobicContact CG2-CG1 4.48Å; V151-I163 HydrophobicContact CG2-CG2 4.18Å; L161-I163 HydrophobicContact CB-CD1 4.44Å; L161-I163 HydrophobicContact CB-CG1 4.03Å
164V98.3Very high94.8Very high0 Ų042.6 Ų42.60%025%0.25CC..EExtended strand (participates in β ladder)trans-129.1132.8179.7-175.20000109.1A72 L75 Q99 N100 W101 C149 G150A72-V164 HydrophobicContact CB-CB 4.1Å; A72-V164 HydrophobicContact CB-CG1 3.87Å; L75-V164 HydrophobicContact CB-CG1 4.37Å; L75-V164 HydrophobicContact CB-CG2 4.25Å; L75-V164 HydrophobicContact CD2-CG1 3.95Å; L75-V164 HydrophobicContact CD2-CG2 4.16Å; L75-V164 HydrophobicContact CG-CG1 4.46Å; L75-V164 HydrophobicContact CG-CG2 4.02Å; Q99-V164 HydrophobicContact CG-CG1 3.92Å; N100-V164 WeakPolarHBondContact O-CA 3.42Å; W101-V164 HydrophobicContact CG-CG2 4.48Å; C149-V164 CarbonylContact C-O 3.56Å; C149-V164 WeakPolarHBondContact CA-O 3.46Å; C149-V164 WeakPolarHBondContact CB-O 3.33Å; G150-V164 PolarHBondContact N-O 3.3Å; G150-V164 PolarHBondContact O-N 3.4Å
165C98.8Very high94.6Very high0 Ų045 Ų450%028%0.275CS..EExtended strand (participates in β ladder)trans-126.5130171.3-71.30000110Q99 N100 W114 V147 C149 Y167Q99-C165 CarbonylContact C-O 3.39Å; Q99-C165 VanDerWaalsContact CA-O 3.29Å; Q99-C165 WeakPolarHBondContact CA-O 3.48Å; N100-C165 PolarHBondContact N-O 3.11Å; N100-C165 PolarHBondContact O-N 2.91Å; W114-C165 HydrophobicContact CH2-CB 4.18Å; W114-C165 HydrophobicContact CZ3-CB 4.27Å; V147-C165 HydrophobicContact CG2-CB 4.29Å; C149-C165 HydrophobicContact CB-CB 4.04Å; C149-C165 WeakPolarHBondContact CB-SG 3.06Å; C149-C165 WeakPolarHBondContact SG-CB 3.47Å; C149-C165 CovalentContact SG-SG 2.04Å; C149-C165 PolarHBondContact SG-SG 3.05Å; C165-Y167 HydrophobicContact CB-CE2 3.83Å; C165-Y167 VanDerWaalsContact CB-OH 3.3Å; C165-Y167 WeakPolarHBondContact CB-OH 3.33Å; C165-Y167 WeakPolarHBondContact O-CD2 3.5Å; C165-Y167 WeakPolarHBondContact O-CE2 3.21Å
166N98.9Very high94.8Very high0 Ų046.1 Ų46.10%026%0.264CS..EExtended strand (participates in β ladder)trans-104.9140.4175.3-76-23000110.1L68 K71 A72 V97 G98 Q99 V147 G148L68-N166 HydrophobicContact CB-CB 4.04Å; L68-N166 HydrophobicContact CD2-CB 4.19Å; L68-N166 PolarHBondContact O-ND2 3.07Å; K71-N166 WeakPolarHBondContact CB-ND2 3.35Å; A72-N166 HydrophobicContact CB-CB 4.42Å; A72-N166 PolarHBondContact N-ND2 3Å; A72-N166 VanDerWaalsContact N-ND2 3.13Å; V97-N166 HydrophobicContact CG1-CB 3.69Å; G98-N166 CarbonylContact O-C 3.58Å; G98-N166 VanDerWaalsContact O-CA 3.32Å; G98-N166 WeakPolarHBondContact O-CA 3.4Å; Q99-N166 WeakPolarHBondContact CG-OD1 3.42Å; Q99-N166 PolarHBondContact NE2-OD1 3.4Å; V147-N166 WeakPolarHBondContact CA-O 3.33Å; G148-N166 PolarHBondContact N-O 2.96Å; G148-N166 PolarHBondContact O-N 2.96Å
167Y98.9Very high95.1Very high0 Ų041.2 Ų41.20%024%0.241CC..EExtended strand (participates in β ladder)trans-124.6128.3-170-59.3-87.7000111.7H38 L62 V97 G98 N100 Q138 L139 T144 D146 V147 C165 P169 G170H38-Y167 AromaticContact CD2-CE1 3.58Å; H38-Y167 AromaticContact NE2-CE1 3.29Å; H38-Y167 VanDerWaalsContact NE2-CE1 3.29Å; H38-Y167 WeakPolarHBondContact NE2-CE1 3.45Å; H38-Y167 AromaticContact NE2-CZ 3.45Å; H38-Y167 PolarHBondContact NE2-OH 3.04Å; L62-Y167 HydrophobicContact CD1-CD1 4.46Å; V97-Y167 CarbonylContact C-O 3.56Å; V97-Y167 VanDerWaalsContact CA-O 3.27Å; V97-Y167 WeakPolarHBondContact CA-O 3.36Å; G98-Y167 PolarHBondContact N-O 3.49Å; G98-Y167 PolarHBondContact O-N 3.04Å; N100-Y167 HydrophobicContact CB-CE2 3.77Å; N100-Y167 PolarHBondContact ND2-OH 3.22Å; Q138-Y167 HydrophobicContact CG-CD1 4.1Å; Q138-Y167 HydrophobicContact CG-CD2 3.27Å; Q138-Y167 HydrophobicContact CG-CE1 4.42Å; Q138-Y167 HydrophobicContact CG-CE2 3.67Å; Q138-Y167 HydrophobicContact CG-CG 3.52Å; L139-Y167 HydrophobicContact CD2-CE1 4.24Å; L139-Y167 WeakPolarHBondContact CD2-OH 3.46Å; T144-Y167 HydrophobicContact CG2-CD1 4.14Å; T144-Y167 HydrophobicContact CG2-CG 4.48Å; D146-Y167 WeakPolarHBondContact O-CA 3.46Å; V147-Y167 HydrophobicContact CB-CD1 4.3Å; V147-Y167 HydrophobicContact CB-CE1 4.42Å; V147-Y167 HydrophobicContact CG2-CD1 3.94Å; V147-Y167 HydrophobicContact CG2-CE1 3.71Å; C165-Y167 HydrophobicContact CB-CE2 3.83Å; C165-Y167 VanDerWaalsContact CB-OH 3.3Å; C165-Y167 WeakPolarHBondContact CB-OH 3.33Å; C165-Y167 WeakPolarHBondContact O-CD2 3.5Å; C165-Y167 WeakPolarHBondContact O-CE2 3.21Å; Y167-P169 CarbonylContact O-C 3.57Å; Y167-G170 WeakPolarHBondContact O-CA 3.39Å; Y167-G170 PolarHBondContact O-N 3.08Å
168G98.6Very high95.6Very high0 Ų040.1 Ų40.10%024%0.237CC..EExtended strand (participates in β ladder)trans-127.6129.4-174.500000113.3F94 T145 D146F94-G168 VanDerWaalsContact CD2-CA 3.49Å; T145-G168 PolarHBondContact N-O 2.84Å; T145-G168 PolarHBondContact OG1-O 2.88Å; D146-G168 PolarHBondContact N-O 2.87Å; D146-G168 PolarHBondContact O-N 3.26Å
169P98.6Very high95.9Very high42 Ų4234.9 Ų34.927%0.27320%0.202SC..SBendcis-58.8152.6-2230.2-35.7000110.4F94 D143 T144 Y167F94-P169 HydrophobicContact CD1-CB 4.23Å; D143-P169 WeakPolarHBondContact O-CD 3.3Å; D143-P169 VanDerWaalsContact O-CG 3.26Å; D143-P169 WeakPolarHBondContact O-CG 3.34Å; T144-P169 PolarHBondContact OG1-O 3.46Å; Y167-P169 CarbonylContact O-C 3.57Å
170G98.2Very high96.1Very high1 Ų137.1 Ų37.11%0.0121%0.21CC..  trans-64.3151174.800000112.2Y96 G98 Y167 Y173Y96-G170 WeakPolarHBondContact CD1-O 3.48Å; Y96-G170 VanDerWaalsContact CE1-C 3.41Å; Y96-G170 PolarHBondContact O-N 3.34Å; G98-G170 VanDerWaalsContact N-CA 3.27Å; Y167-G170 WeakPolarHBondContact O-CA 3.39Å; Y167-G170 PolarHBondContact O-N 3.08Å; G170-Y173 WeakPolarHBondContact O-CE2 3.33Å
171G97.8Very high96.1Very high0 Ų038.1 Ų38.10%021%0.21CC..  trans-102.4-144.9175.600000113Y96 W141 Y173Y96-G171 VanDerWaalsContact CE1-O 3.27Å; Y96-G171 WeakPolarHBondContact CE1-O 3.46Å; Y96-G171 PolarHBondContact OH-O 2.73Å; W141-G171 VanDerWaalsContact CE2-CA 3.5Å; W141-G171 VanDerWaalsContact CG-CA 3.41Å; G171-Y173 PolarHBondContact O-N 3.2Å
172N97Very high95.3Very high60 Ų6044.8 Ų44.832%0.32125%0.252SS..  trans59.432177.1-61.1-3.2000113.9G134 T137 Q138 W141 A174G134-N172 PolarHBondContact O-ND2 3.24Å; T137-N172 WeakPolarHBondContact CB-OD1 3.41Å; T137-N172 PolarHBondContact OG1-OD1 3.07Å; Q138-N172 PolarHBondContact N-OD1 3.38Å; Q138-N172 VanDerWaalsContact N-OD1 3.12Å; W141-N172 VanDerWaalsContact CZ3-CA 3.49Å; N172-A174 PolarHBondContact O-N 2.87Å
173Y95.1Very high95.3Very high92 Ų9247.1 Ų47.136%0.36127%0.265SS..  trans-71.2118.5171.2-69.2-80.4000110Y96 W141 G170 G171 G175 R176Y96-Y173 HydrophobicContact CD1-CE2 4.27Å; Y96-Y173 AromaticContact CD1-CZ 3.79Å; Y96-Y173 VanDerWaalsContact CD1-OH 3.24Å; Y96-Y173 WeakPolarHBondContact CD1-OH 3.19Å; Y96-Y173 HydrophobicContact CE1-CE2 4.24Å; Y96-Y173 AromaticContact CE1-CZ 3.98Å; W141-Y173 VanDerWaalsContact CH2-N 3.25Å; W141-Y173 AromaticContact CZ2-CD2 3.85Å; W141-Y173 HydrophobicContact CZ2-CD2 3.85Å; W141-Y173 HydrophobicContact CZ2-CG 4.42Å; G170-Y173 WeakPolarHBondContact O-CE2 3.33Å; G171-Y173 PolarHBondContact O-N 3.2Å; Y173-G175 PolarHBondContact O-N 2.96Å; Y173-R176 PolarHBondContact O-N 3.38Å; Y173-R176 VanDerWaalsContact O-N 3.09Å
174A91.1Very high95.1Very high103 Ų10349.5 Ų49.585%0.85128%0.279SS*.THydrogen-bonded Turntrans-51.6133.9179.400000111.8N172 R176N172-A174 PolarHBondContact O-N 2.87Å; A174-R176 PolarHBondContact O-N 3.04Å
175G88.7Confident95Very high54 Ų5452.3 Ų52.356%0.55729%0.294SS*.THydrogen-bonded Turntrans74.5-4.1178.600000115.6R126 Y173R126-G175 PolarHBondContact NH1-O 3.39Å; Y173-G175 PolarHBondContact O-N 2.96Å
176R92.9Very high94.7Very high141 Ų14155.4 Ų55.453%0.53231%0.311SS..SBendtrans-89145.9174.2-60.2-162.7-175.3-166.6-0.1111.3W141 Y173 A174W141-R176 HydrophobicContact CH2-CB 3.98Å; W141-R176 HydrophobicContact CZ2-CB 4.01Å; Y173-R176 PolarHBondContact O-N 3.38Å; Y173-R176 VanDerWaalsContact O-N 3.09Å; A174-R176 PolarHBondContact O-N 3.04Å
177P92.4Very high94.5Very high65 Ų6558.8 Ų58.842%0.42233%0.331SS..  trans-67.1148.9172.430-34.6000110.7
178L95.8Very high94.2Very high5 Ų562.7 Ų62.73%0.02635%0.353CS..SBendtrans-65.2-42.8176.6-55.1-171.3000111.7Y121 F123 Y136 T137 V140 W141 E142Y121-L178 HydrophobicContact CD1-CD1 3.8Å; Y121-L178 HydrophobicContact CE1-CD1 3.29Å; Y121-L178 HydrophobicContact CE1-CD2 4.31Å; Y121-L178 HydrophobicContact CE1-CG 3.66Å; F123-L178 HydrophobicContact CE2-CB 4.36Å; Y136-L178 HydrophobicContact CD1-CD1 4.46Å; Y136-L178 HydrophobicContact CE1-CD1 3.85Å; T137-L178 HydrophobicContact CG2-CD1 3.91Å; T137-L178 HydrophobicContact CG2-CD2 3.59Å; T137-L178 HydrophobicContact CG2-CG 4.35Å; V140-L178 HydrophobicContact CG2-CB 4.5Å; V140-L178 HydrophobicContact CG2-CD1 3.74Å; W141-L178 HydrophobicContact CE3-CD2 3.65Å; W141-L178 HydrophobicContact CZ3-CD2 3.47Å; W141-L178 VanDerWaalsContact CZ3-CD2 3.47Å; E142-L178 WeakPolarHBondContact CB-O 3.38Å; E142-L178 PolarHBondContact N-O 3Å
179Y97.3Very high93.9Very high3 Ų367.2 Ų67.21%0.01238%0.378CS..SBendtrans-158.3159.4-177.149.6-103.1000109.5V45 P54 A56 F123 V140 E142 T181V45-Y179 HydrophobicContact CB-CE1 4.18Å; V45-Y179 HydrophobicContact CG1-CE1 4.22Å; V45-Y179 HydrophobicContact CG2-CE1 4.33Å; P54-Y179 HydrophobicContact CG-CE2 4.35Å; P54-Y179 WeakPolarHBondContact O-CE2 3.24Å; P54-Y179 PolarHBondContact O-OH 2.88Å; A56-Y179 HydrophobicContact CB-CD1 4.44Å; A56-Y179 HydrophobicContact CB-CD2 3.42Å; A56-Y179 VanDerWaalsContact CB-CD2 3.42Å; A56-Y179 HydrophobicContact CB-CE2 3.75Å; A56-Y179 HydrophobicContact CB-CG 3.79Å; F123-Y179 HydrophobicContact CD2-CE2 4.24Å; F123-Y179 HydrophobicContact CE2-CD1 4.36Å; F123-Y179 AromaticContact CE2-CD2 3.83Å; F123-Y179 HydrophobicContact CE2-CD2 3.83Å; F123-Y179 HydrophobicContact CE2-CE1 4.04Å; F123-Y179 AromaticContact CE2-CE2 3.47Å; F123-Y179 HydrophobicContact CE2-CE2 3.47Å; F123-Y179 VanDerWaalsContact CE2-CE2 3.47Å; F123-Y179 HydrophobicContact CE2-CG 4.28Å; F123-Y179 AromaticContact CE2-CZ 3.6Å; F123-Y179 HydrophobicContact CZ-CD2 4.14Å; F123-Y179 HydrophobicContact CZ-CE2 4.03Å; F123-Y179 WeakPolarHBondContact CZ-O 3.29Å; V140-Y179 HydrophobicContact CB-CD1 4.31Å; V140-Y179 HydrophobicContact CB-CE1 4.26Å; V140-Y179 HydrophobicContact CG2-CD1 4.14Å; V140-Y179 HydrophobicContact CG2-CE1 3.87Å; V140-Y179 WeakPolarHBondContact O-CD1 3.4Å; E142-Y179 WeakPolarHBondContact OE2-CA 3.39Å; Y179-T181 HydrophobicContact CD2-CG2 4.02Å; Y179-T181 HydrophobicContact CE2-CG2 3.88Å
180R95.8Very high93.5Very high157 Ų15769.2 Ų69.259%0.59239%0.386SS*.  trans-71.6142.5173.1-68.3-178.3-65.9178.30.7111.7A56 V57 S58 E142A56-R180 WeakPolarHBondContact CA-O 3.33Å; V57-R180 HydrophobicContact CG2-CB 3.54Å; V57-R180 PolarHBondContact N-O 3.11Å; S58-R180 PolarHBondContact OG-NE 3.34Å; S58-R180 PolarHBondContact OG-NH2 3.44Å; E142-R180 IonicContact OE1-NE 3.99Å; E142-R180 WeakPolarHBondContact OE2-CG 3.4Å; E142-R180 PolarHBondContact OE2-N 2.85Å; E142-R180 IonicContact OE2-NE 3.93Å
181T93.7Very high93.1Very high52 Ų5274.8 Ų74.832%0.31942%0.418SS..BIsolated β-bridgetrans-117.815917861.30000111P54 R55 F123 Y179P54-T181 HydrophobicContact CB-CG2 3.65Å; P54-T181 HydrophobicContact CG-CG2 3.45Å; P54-T181 VanDerWaalsContact CG-CG2 3.45Å; R55-T181 WeakPolarHBondContact O-CA 3.37Å; F123-T181 HydrophobicContact CD1-CG2 4.46Å; F123-T181 HydrophobicContact CE1-CG2 3.51Å; F123-T181 HydrophobicContact CE2-CG2 4.13Å; F123-T181 HydrophobicContact CZ-CG2 3.32Å; Y179-T181 HydrophobicContact CD2-CG2 4.02Å; Y179-T181 HydrophobicContact CE2-CG2 3.88Å
182T79.5Confident92.7Very high166 Ų16681.6 Ų81.6100%1.01846%0.456SS*.  trans-73.40166.852.60000111.6V57V57-T182 HydrophobicContact CG1-CG2 3.37Å

Retrieved 182 of 182 residues in 60.8 ms (Link to these results)

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