A0A3Q0KMY4_SCHMA Loading...

Temptin

AlphaFold DB , UniProt , Accession A0A3Q0KMY4, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 193 aa.

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

 

Download Structure   PDB   PAE   Table  
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
1M57.8Low61.6Low206 Ų206117.9 Ų117.9100%1.01558%0.575SS**  0-47.90-69.5-178.175.300112.3Y3 I4 V5M1-Y3 VanDerWaalsContact C-N 3.34Å; M1-Y3 PolarHBondContact O-N 2.95Å; M1-I4 PolarHBondContact O-N 2.86Å; M1-V5 PolarHBondContact O-N 2.76Å
2L62.8Low61.2Low129 Ų129117.5 Ų117.568%0.67558%0.576SS**Hα-helixtrans-55.3-40.2-179.7-169.863.9000114.6I4 V5 L6L2-I4 PolarHBondContact O-N 2.75Å; L2-V5 WeakPolarHBondContact O-CB 3.3Å; L2-V5 PolarHBondContact O-N 3.01Å; L2-L6 WeakPolarHBondContact O-CG 3.32Å; L2-L6 PolarHBondContact O-N 3.19Å; L2-L6 VanDerWaalsContact O-N 3.16Å
3Y56.3Low60.6Low141 Ų141119.4 Ų119.455%0.55359%0.59SS**Hα-helixtrans-68.2-32.8-180-73.2-82000114.7M1 V5 L6 I7M1-Y3 VanDerWaalsContact C-N 3.34Å; M1-Y3 PolarHBondContact O-N 2.95Å; Y3-V5 VanDerWaalsContact C-N 3.34Å; Y3-L6 HydrophobicContact CD1-CD1 4.47Å; Y3-L6 PolarHBondContact O-N 3.49Å; Y3-I7 WeakPolarHBondContact O-CG1 3.48Å; Y3-I7 PolarHBondContact O-N 3.25Å
4I62.9Low60.1Low109 Ų109122.9 Ų122.956%0.55960%0.595SS**Hα-helixtrans-67.9-40.5175.8-64174.5000109.2M1 L2 L6 I7 W8M1-I4 PolarHBondContact O-N 2.86Å; L2-I4 PolarHBondContact O-N 2.75Å; I4-L6 VanDerWaalsContact C-N 3.31Å; I4-L6 PolarHBondContact O-N 2.91Å; I4-I7 PolarHBondContact O-N 3.11Å; I4-W8 VanDerWaalsContact O-CD1 3.28Å; I4-W8 PolarHBondContact O-N 3.26Å
5V66.9Low59.9Low82 Ų82124.3 Ų124.350%0.49761%0.605SS.*Hα-helixtrans-60.2-40.5175.6179.80000111.2M1 L2 Y3 W8 L9M1-V5 PolarHBondContact O-N 2.76Å; L2-V5 WeakPolarHBondContact O-CB 3.3Å; L2-V5 PolarHBondContact O-N 3.01Å; Y3-V5 VanDerWaalsContact C-N 3.34Å; V5-W8 PolarHBondContact O-N 2.93Å; V5-L9 HydrophobicContact CG1-CD1 4.16Å; V5-L9 VanDerWaalsContact O-CG 3.31Å; V5-L9 WeakPolarHBondContact O-CG 3.14Å; V5-L9 PolarHBondContact O-N 3.1Å
6L63.5Low59.6Low91 Ų91125.9 Ų125.948%0.47661%0.61SS.*Hα-helixtrans-65.6-37.3177-66.3172.3000113.2L2 Y3 I4 L9 S10L2-L6 WeakPolarHBondContact O-CG 3.32Å; L2-L6 PolarHBondContact O-N 3.19Å; L2-L6 VanDerWaalsContact O-N 3.16Å; Y3-L6 HydrophobicContact CD1-CD1 4.47Å; Y3-L6 PolarHBondContact O-N 3.49Å; I4-L6 VanDerWaalsContact C-N 3.31Å; I4-L6 PolarHBondContact O-N 2.91Å; L6-L9 HydrophobicContact CD2-CD1 4.34Å; L6-L9 PolarHBondContact O-N 2.76Å; L6-S10 PolarHBondContact O-N 3.45Å; L6-S10 VanDerWaalsContact O-N 3.11Å
7I64.1Low59.3Low61 Ų61125.5 Ų125.531%0.31362%0.622SS.*Hα-helixtrans-65.9-44.1174.6-67.3169.3000110.2Y3 I4 L9 S10 F11 V152Y3-I7 WeakPolarHBondContact O-CG1 3.48Å; Y3-I7 PolarHBondContact O-N 3.25Å; I4-I7 PolarHBondContact O-N 3.11Å; I7-L9 VanDerWaalsContact C-N 3.33Å; I7-L9 PolarHBondContact O-N 3.28Å; I7-S10 PolarHBondContact O-N 2.82Å; I7-S10 VanDerWaalsContact O-N 3.14Å; I7-S10 PolarHBondContact O-OG 2.88Å; I7-F11 HydrophobicContact CG2-CD2 4.32Å; I7-F11 HydrophobicContact CG2-CE2 3.8Å; I7-F11 WeakPolarHBondContact O-CD2 3.24Å; I7-F11 PolarHBondContact O-N 2.91Å; I7-V152 HydrophobicContact CD1-CG2 4.38Å
8W61.7Low58.9Low183 Ų183126.3 Ų126.369%0.69363%0.628SS**Hα-helixtrans-63.1-35.1175.1-82.789.6000113.2I4 V5 S10 F11 L12I4-W8 VanDerWaalsContact O-CD1 3.28Å; I4-W8 PolarHBondContact O-N 3.26Å; V5-W8 PolarHBondContact O-N 2.93Å; W8-S10 VanDerWaalsContact C-N 3.34Å; W8-F11 PolarHBondContact O-N 2.73Å; W8-L12 PolarHBondContact O-N 3.29Å
9L63.7Low58.6Low91 Ų91125.4 Ų125.448%0.47663%0.632SS.*Hα-helixtrans-65.1-34.7172.8-71.4168.2000112.3V5 L6 I7 F11 L12V5-L9 HydrophobicContact CG1-CD1 4.16Å; V5-L9 VanDerWaalsContact O-CG 3.31Å; V5-L9 WeakPolarHBondContact O-CG 3.14Å; V5-L9 PolarHBondContact O-N 3.1Å; L6-L9 HydrophobicContact CD2-CD1 4.34Å; L6-L9 PolarHBondContact O-N 2.76Å; I7-L9 VanDerWaalsContact C-N 3.33Å; I7-L9 PolarHBondContact O-N 3.28Å; L9-F11 PolarHBondContact O-N 3.02Å; L9-L12 HydrophobicContact CD2-CD1 4.01Å; L9-L12 WeakPolarHBondContact O-CB 3.09Å; L9-L12 PolarHBondContact O-N 3.07Å
10S61.4Low58.2Low65 Ų65127.8 Ų127.846%0.45564%0.641SS.*Hα-helixtrans-68-20.7174.9720000114L6 I7 W8L6-S10 PolarHBondContact O-N 3.45Å; L6-S10 VanDerWaalsContact O-N 3.11Å; I7-S10 PolarHBondContact O-N 2.82Å; I7-S10 VanDerWaalsContact O-N 3.14Å; I7-S10 PolarHBondContact O-OG 2.88Å; W8-S10 VanDerWaalsContact C-N 3.34Å
11F56.5Low57.8Low139 Ų139130.2 Ų130.261%0.6165%0.65SS**Hα-helixtrans-80-18.9170.9-74.2-79.4000112.8I7 W8 L9 D13I7-F11 HydrophobicContact CG2-CD2 4.32Å; I7-F11 HydrophobicContact CG2-CE2 3.8Å; I7-F11 WeakPolarHBondContact O-CD2 3.24Å; I7-F11 PolarHBondContact O-N 2.91Å; W8-F11 PolarHBondContact O-N 2.73Å; L9-F11 PolarHBondContact O-N 3.02Å; F11-D13 VanDerWaalsContact C-N 3.34Å
12L57Low57.8Low113 Ų113125.7 Ų125.759%0.59263%0.625SS**Hα-helixtrans-78.2-15.3177.2-79.5158.7000113.1W8 L9 Y14 I15W8-L12 PolarHBondContact O-N 3.29Å; L9-L12 HydrophobicContact CD2-CD1 4.01Å; L9-L12 WeakPolarHBondContact O-CB 3.09Å; L9-L12 PolarHBondContact O-N 3.07Å; L12-Y14 PolarHBondContact O-N 2.81Å; L12-Y14 VanDerWaalsContact O-N 3.11Å; L12-I15 WeakPolarHBondContact O-CG1 3.19Å; L12-I15 PolarHBondContact O-N 3.05Å
13D52.6Low57.9Low142 Ų142122 Ų12276%0.75961%0.605SS**THydrogen-bonded Turntrans-70.1-0.1173.3-73.5-27.5000113.5F11 I15F11-D13 VanDerWaalsContact C-N 3.34Å; D13-I15 PolarHBondContact O-N 2.84Å; D13-I15 VanDerWaalsContact O-N 3.11Å
14Y54.8Low59.2Low169 Ų169121.4 Ų121.466%0.66361%0.606SS**  trans-77.434.4161.4-91.9-90.9000112.3L12 H16L12-Y14 PolarHBondContact O-N 2.81Å; L12-Y14 VanDerWaalsContact O-N 3.11Å; Y14-H16 VanDerWaalsContact C-N 3.33Å; Y14-H16 PolarHBondContact O-CD2 3.45Å; Y14-H16 PolarHBondContact O-N 2.78Å
15I57.2Low60.6Low143 Ų143116.7 Ų116.773%0.73358%0.581SS**  trans-67.9102.7165.6-55.2-161.2000106.3L12 D13 C17L12-I15 WeakPolarHBondContact O-CG1 3.19Å; L12-I15 PolarHBondContact O-N 3.05Å; D13-I15 PolarHBondContact O-N 2.84Å; D13-I15 VanDerWaalsContact O-N 3.11Å; I15-C17 PolarHBondContact O-N 2.71Å
16H55Low62Low150 Ų150112.9 Ų112.969%0.69456%0.558SS**  trans-45.5116.5167.7-63.2176.7000107.7Y14 L18Y14-H16 VanDerWaalsContact C-N 3.33Å; Y14-H16 PolarHBondContact O-CD2 3.45Å; Y14-H16 PolarHBondContact O-N 2.78Å; H16-L18 PolarHBondContact O-N 2.76Å
17C53.8Low63.5Low120 Ų120109.2 Ų109.281%0.81154%0.539SS*.  trans-59.395.9162-172.60000105.4I15 P19I15-C17 PolarHBondContact O-N 2.71Å; C17-P19 VanDerWaalsContact O-CD 3.29Å; C17-P19 WeakPolarHBondContact O-CD 2.97Å
18L52.6Low64.8Low139 Ų139107.3 Ų107.373%0.72853%0.531SS*.  trans-62.3119.7165.2-125.6102000103.7H16 E20H16-L18 PolarHBondContact O-N 2.76Å; L18-E20 VanDerWaalsContact C-N 3.25Å; L18-E20 PolarHBondContact O-N 3.46Å
19P52.5Low66.1Low109 Ų109105 Ų10571%0.70853%0.528SS*.  trans-63.997177.719.5-22.9000107.3C17 H21C17-P19 VanDerWaalsContact O-CD 3.29Å; C17-P19 WeakPolarHBondContact O-CD 2.97Å; P19-H21 PolarHBondContact O-N 2.65Å; P19-H21 VanDerWaalsContact O-N 3.07Å
20E50.6Low67.6Low173 Ų173104.6 Ų104.681%0.80853%0.526SS*.THydrogen-bonded Turntrans-59.8115.4178.4-77.4-159.8168.100107.5L18 K22L18-E20 VanDerWaalsContact C-N 3.25Å; L18-E20 PolarHBondContact O-N 3.46Å; E20-K22 PolarHBondContact O-N 3.15Å
21H51Low69.2Low179 Ų179101.5 Ų101.583%0.82951%0.505SS*.THydrogen-bonded Turntrans52.361.2163.1-65.9-99.7000114.3P19 L23P19-H21 PolarHBondContact O-N 2.65Å; P19-H21 VanDerWaalsContact O-N 3.07Å; H21-L23 VanDerWaalsContact C-N 3.33Å; H21-L23 PolarHBondContact O-N 3.33Å
22K58.1Low71.1Confident112 Ų11297 Ų9749%0.48749%0.489SS..  trans-54105.9152.6-158.1-180-171.2-174.90105.4E20 K24 K42E20-K22 PolarHBondContact O-N 3.15Å; K22-K24 PolarHBondContact O-N 3.39Å; K22-K42 PolarHBondContact NZ-O 2.99Å
23L64.4Low72.8Confident50 Ų5092.3 Ų92.326%0.26247%0.465SS..  trans-48.7118.4173.8177.275.4000105.8H21 I25 F62H21-L23 VanDerWaalsContact C-N 3.33Å; H21-L23 PolarHBondContact O-N 3.33Å; L23-I25 PolarHBondContact O-N 3.17Å; L23-F62 HydrophobicContact CB-CE2 3.57Å; L23-F62 HydrophobicContact CB-CZ 3.4Å; L23-F62 HydrophobicContact CD2-CD2 4.19Å; L23-F62 HydrophobicContact CD2-CE2 3.57Å; L23-F62 HydrophobicContact CD2-CZ 4.09Å; L23-F62 HydrophobicContact CG-CE2 4.06Å; L23-F62 HydrophobicContact CG-CZ 4.34Å
24K83.5Confident74.7Confident130 Ų13087.3 Ų87.357%0.56544%0.44SS*.  trans-67.5128.4179.4-72.2-177.1172.7-1750107.3K22 W94 I96K22-K24 PolarHBondContact O-N 3.39Å; K24-W94 HydrophobicContact CB-CH2 3.8Å; K24-W94 WeakPolarHBondContact O-CH2 3.32Å; K24-W94 WeakPolarHBondContact O-CZ3 3.34Å; K24-I96 HydrophobicContact CB-CD1 4.43Å; K24-I96 HydrophobicContact CB-CG1 4.18Å; K24-I96 HydrophobicContact CD-CG2 3.92Å
25I92.2Very high76.4Confident10 Ų1081.3 Ų81.35%0.05142%0.422CS..  trans-114.8146.4177.3-67.4160000106.2L23 N27 S28 I44 F58 F62 W68 L71 L87L23-I25 PolarHBondContact O-N 3.17Å; I25-N27 PolarHBondContact O-N 2.81Å; I25-S28 PolarHBondContact O-N 2.03Å; I25-S28 PolarHBondContact O-OG 2.95Å; I25-I44 HydrophobicContact CD1-CD1 3.95Å; I25-I44 HydrophobicContact CG2-CD1 4.4Å; I25-F58 HydrophobicContact CD1-CE1 3.72Å; I25-F58 HydrophobicContact CD1-CZ 3.56Å; I25-F58 HydrophobicContact CG2-CZ 4.31Å; I25-F62 HydrophobicContact CD1-CD2 3.56Å; I25-F62 HydrophobicContact CD1-CE2 3.35Å; I25-F62 HydrophobicContact CD1-CZ 4.49Å; I25-F62 HydrophobicContact CG1-CD2 4.41Å; I25-F62 HydrophobicContact CG1-CE2 3.99Å; I25-W68 HydrophobicContact CG1-CE3 4.41Å; I25-W68 HydrophobicContact CG2-CE3 3.94Å; I25-W68 HydrophobicContact CG2-CH2 4.34Å; I25-W68 HydrophobicContact CG2-CZ3 3.73Å; I25-L71 HydrophobicContact CD1-CD2 4.48Å; I25-L87 HydrophobicContact CG2-CD1 3.23Å
26P95.5Very high78Confident1 Ų178 Ų781%0.00641%0.406CS..THydrogen-bonded Turntrans-54.5141.1176.422.5-34.4000111.7S28 W68 L87 D89 W94 P100P26-S28 PolarHBondContact O-N 3.35Å; P26-W68 HydrophobicContact CG-CD2 4.23Å; P26-W68 HydrophobicContact CG-CH2 3.82Å; P26-W68 HydrophobicContact CG-CZ2 3.33Å; P26-W68 HydrophobicContact CG-CZ3 4.43Å; P26-L87 HydrophobicContact CG-CB 4.06Å; P26-D89 HydrophobicContact CB-CB 4.42Å; P26-D89 HydrophobicContact CG-CB 4.1Å; P26-W94 HydrophobicContact CB-CB 4.42Å; P26-W94 HydrophobicContact CB-CD2 3.93Å; P26-W94 HydrophobicContact CB-CG 3.86Å; P26-W94 HydrophobicContact CG-CD2 4.27Å; P26-W94 HydrophobicContact CG-CE3 4.45Å; P26-W94 HydrophobicContact CG-CG 4.32Å; P26-P100 HydrophobicContact CB-CB 4.01Å; P26-P100 HydrophobicContact CB-CG 3.65Å
27N95.5Very high79.6Confident14 Ų1476.8 Ų76.88%0.07541%0.412CS..THydrogen-bonded Turntrans53.217.3176.9-71.2-46000116.4I25 E29 N30 V31 L87 P100 R102 I106I25-N27 PolarHBondContact O-N 2.81Å; N27-E29 PolarHBondContact O-N 3.46Å; N27-N30 PolarHBondContact O-N 3.47Å; N27-V31 WeakPolarHBondContact O-CG2 3.24Å; N27-L87 PolarHBondContact ND2-O 3.41Å; N27-P100 WeakPolarHBondContact ND2-CB 3.38Å; N27-R102 PolarHBondContact ND2-O 3.46Å; N27-I106 HydrophobicContact CB-CD1 3.76Å
28S91.8Very high81.4Confident21 Ų2174.8 Ų74.815%0.14741%0.412CS..THydrogen-bonded Turntrans-59.4-23.7-172.6650000115.1I25 P26I25-S28 PolarHBondContact O-N 2.03Å; I25-S28 PolarHBondContact O-OG 2.95Å; P26-S28 PolarHBondContact O-N 3.35Å
29E89.7Confident83.4Confident136 Ų13674.3 Ų74.364%0.63640%0.404SS*.THydrogen-bonded Turntrans-86-11.4177.1-60.5-65.7166.100113.4N27N27-E29 PolarHBondContact O-N 3.46Å
30N93.7Very high85.4Confident81 Ų8175 Ų7543%0.43340%0.396SS..SBendtrans-116.113.4-170.9-60.6-40.2000112.6N27 P32 F40 I106N27-N30 PolarHBondContact O-N 3.47Å; N30-P32 WeakPolarHBondContact O-CD 3.24Å; N30-F40 VanDerWaalsContact C-CD1 3.47Å; N30-F40 VanDerWaalsContact O-CD1 3.27Å; N30-F40 WeakPolarHBondContact O-CD1 3.47Å; N30-F40 WeakPolarHBondContact O-CE1 3.41Å; N30-I106 HydrophobicContact CB-CD1 4.1Å; N30-I106 WeakPolarHBondContact O-CD1 3.43Å
31V95.7Very high87.4Confident0 Ų067 Ų670%036%0.359CS..  trans-74.7118.8-176.1179.50000110N27 F40 V41 I44 L87 H108N27-V31 WeakPolarHBondContact O-CG2 3.24Å; V31-F40 VanDerWaalsContact O-CA 3.27Å; V31-F40 WeakPolarHBondContact O-CA 3.3Å; V31-V41 HydrophobicContact CB-CG2 3.91Å; V31-V41 HydrophobicContact CG1-CG2 3.96Å; V31-V41 PolarHBondContact O-N 3.4Å; V31-I44 HydrophobicContact CB-CG2 3.79Å; V31-I44 HydrophobicContact CG1-CG2 4Å; V31-I44 HydrophobicContact CG2-CG2 3.76Å; V31-L87 HydrophobicContact CG2-CD2 3.69Å; V31-H108 HydrophobicContact CG1-CB 3.75Å
32P95.4Very high89.3Confident44 Ų4465 Ų6529%0.28635%0.348SS..BIsolated β-bridgetrans-69.8147-176.528.6-34.1000111.5N30 P34 I106N30-P32 WeakPolarHBondContact O-CD 3.24Å; P32-P34 WeakPolarHBondContact O-CD 3.38Å; P32-I106 WeakPolarHBondContact CG-O 3.29Å
33D94.3Very high90.8Very high16 Ų1660.2 Ų60.29%0.08633%0.328CS..  trans-76.3115.9169.6-178.4-31.4000109.1C35 N36 K39 V41 Y49D33-C35 PolarHBondContact O-N 2.94Å; D33-C35 WeakPolarHBondContact OD1-CA 3.4Å; D33-C35 WeakPolarHBondContact OD1-CB 3.33Å; D33-C35 PolarHBondContact OD1-N 3.01Å; D33-N36 HydrophobicContact CB-CB 4.19Å; D33-N36 CarbonylContact O-C 3.59Å; D33-N36 PolarHBondContact O-N 3.48Å; D33-N36 PolarHBondContact OD1-N 3.31Å; D33-N36 WeakPolarHBondContact OD2-CB 3.33Å; D33-N36 PolarHBondContact OD2-ND2 3.48Å; D33-K39 HydrophobicContact CB-CB 4.14Å; D33-K39 PolarHBondContact N-O 2.9Å; D33-V41 HydrophobicContact CB-CG1 4.09Å; D33-Y49 HydrophobicContact CB-CE2 4.46Å; D33-Y49 WeakPolarHBondContact OD1-CE2 3.32Å; D33-Y49 WeakPolarHBondContact OD2-CD2 3.14Å
34P91.9Very high92.2Very high37 Ų3758.1 Ų58.124%0.2432%0.317CS..SBendtrans-67.3-17.1-177.226.5-32.8000113.3P32 Y49 V111 T113 V115P32-P34 WeakPolarHBondContact O-CD 3.38Å; P34-Y49 WeakPolarHBondContact CG-OH 3.13Å; P34-V111 HydrophobicContact CB-CG1 4.5Å; P34-V111 HydrophobicContact CG-CB 4.39Å; P34-V111 HydrophobicContact CG-CG1 3.73Å; P34-T113 HydrophobicContact CB-CG2 3.99Å; P34-V115 HydrophobicContact CB-CG2 4.03Å
35C90.5Very high92.7Very high42 Ų4252.5 Ų52.528%0.28430%0.297SS..SBendtrans-103.8-18.7-178.6-55.10000113.5D33 C126D33-C35 PolarHBondContact O-N 2.94Å; D33-C35 WeakPolarHBondContact OD1-CA 3.4Å; D33-C35 WeakPolarHBondContact OD1-CB 3.33Å; D33-C35 PolarHBondContact OD1-N 3.01Å; C35-C126 WeakPolarHBondContact CA-SG 3.48Å; C35-C126 HydrophobicContact CB-CB 3.75Å; C35-C126 WeakPolarHBondContact CB-SG 3.22Å; C35-C126 WeakPolarHBondContact SG-CA 3.21Å; C35-C126 WeakPolarHBondContact SG-CB 3.01Å; C35-C126 CovalentContact SG-SG 2.04Å; C35-C126 PolarHBondContact SG-SG 2.82Å
36N91.5Very high92.7Very high73 Ų7354.3 Ų54.339%0.3930%0.304SS..SBendtrans-127.586.9179-60.7-75.8000111D33 G38 K39D33-N36 HydrophobicContact CB-CB 4.19Å; D33-N36 CarbonylContact O-C 3.59Å; D33-N36 PolarHBondContact O-N 3.48Å; D33-N36 PolarHBondContact OD1-N 3.31Å; D33-N36 WeakPolarHBondContact OD2-CB 3.33Å; D33-N36 PolarHBondContact OD2-ND2 3.48Å; N36-G38 PolarHBondContact O-N 2.9Å; N36-K39 HydrophobicContact CB-CB 4.15Å; N36-K39 HydrophobicContact CB-CD 3.89Å; N36-K39 HydrophobicContact CB-CG 4.18Å; N36-K39 WeakPolarHBondContact O-CB 3.44Å; N36-K39 PolarHBondContact O-N 2.83Å
37P88.1Confident92.5Very high125 Ų12559.7 Ų59.781%0.81233%0.333SS*.THydrogen-bonded Turntrans-51.9132.7178.5-27.435000112.6K39P37-K39 VanDerWaalsContact C-N 3.34Å
38G91.6Very high92.1Very high79 Ų7962.3 Ų62.381%0.81435%0.347SS*.THydrogen-bonded Turntrans85.3-0.9-177.900000115N36N36-G38 PolarHBondContact O-N 2.9Å
39K94.1Very high92Very high128 Ų12863.6 Ų63.656%0.55735%0.349SS*.  trans-103.8154.6168.8-63.8-170-178.6174.10111.3D33 N36 P37D33-K39 HydrophobicContact CB-CB 4.14Å; D33-K39 PolarHBondContact N-O 2.9Å; N36-K39 HydrophobicContact CB-CB 4.15Å; N36-K39 HydrophobicContact CB-CD 3.89Å; N36-K39 HydrophobicContact CB-CG 4.18Å; N36-K39 WeakPolarHBondContact O-CB 3.44Å; N36-K39 PolarHBondContact O-N 2.83Å; P37-K39 VanDerWaalsContact C-N 3.34Å
40F93.7Very high91.9Very high124 Ų12462.1 Ų62.154%0.54435%0.345SS..BIsolated β-bridgetrans-114.6146.5172.9-58.6-75.3000109.7N30 V31N30-F40 VanDerWaalsContact C-CD1 3.47Å; N30-F40 VanDerWaalsContact O-CD1 3.27Å; N30-F40 WeakPolarHBondContact O-CD1 3.47Å; N30-F40 WeakPolarHBondContact O-CE1 3.41Å; V31-F40 VanDerWaalsContact O-CA 3.27Å; V31-F40 WeakPolarHBondContact O-CA 3.3Å
41V92.9Very high91.6Very high5 Ų559.3 Ų59.33%0.0334%0.335CS..  trans-79.4142.9175-55.20000110.1V31 D33 I44 Y49V31-V41 HydrophobicContact CB-CG2 3.91Å; V31-V41 HydrophobicContact CG1-CG2 3.96Å; V31-V41 PolarHBondContact O-N 3.4Å; D33-V41 HydrophobicContact CB-CG1 4.09Å; V41-I44 HydrophobicContact CG2-CG2 3.54Å; V41-Y49 HydrophobicContact CB-CD1 4.34Å; V41-Y49 HydrophobicContact CB-CG 4.08Å; V41-Y49 HydrophobicContact CG1-CD1 3.8Å; V41-Y49 HydrophobicContact CG1-CD2 3.54Å; V41-Y49 HydrophobicContact CG1-CE1 4.16Å; V41-Y49 HydrophobicContact CG1-CE2 3.93Å; V41-Y49 HydrophobicContact CG1-CG 3.48Å; V41-Y49 VanDerWaalsContact CG1-CG 3.48Å
42K90.7Very high91Very high138 Ų13861 Ų6160%0.635%0.353SS*.SBendtrans-85-23.8175.8-58178.7-171.1150.40111.8K22 Y49 D50K22-K42 PolarHBondContact NZ-O 2.99Å; K42-Y49 WeakPolarHBondContact CA-O 3.48Å; K42-Y49 WeakPolarHBondContact CB-O 3.34Å; K42-Y49 PolarHBondContact N-O 3Å; K42-D50 WeakPolarHBondContact CD-OD1 3.36Å; K42-D50 WeakPolarHBondContact CE-OD1 3.27Å; K42-D50 IonicContact NZ-OD1 2.74Å; K42-D50 PolarHBondContact NZ-OD1 2.94Å
43S90.6Very high90.6Very high11 Ų1161.3 Ų61.38%0.07736%0.364CS..  trans-137.1119.9-178.7174.80000110.8H46 Y49S43-H46 PolarHBondContact OG-CD2 2.86Å; S43-Y49 PolarHBondContact N-O 2.85Å
44I93.6Very high90.5Very high5 Ų564.5 Ų64.53%0.02639%0.386CS..SBendtrans-92.8-14.9-18059174.3000113.6I25 V31 V41 N56 F58 H108I25-I44 HydrophobicContact CD1-CD1 3.95Å; I25-I44 HydrophobicContact CG2-CD1 4.4Å; V31-I44 HydrophobicContact CB-CG2 3.79Å; V31-I44 HydrophobicContact CG1-CG2 4Å; V31-I44 HydrophobicContact CG2-CG2 3.76Å; V41-I44 HydrophobicContact CG2-CG2 3.54Å; I44-N56 PolarHBondContact O-ND2 3.09Å; I44-N56 PolarHBondContact O-OD1 2.79Å; I44-F58 HydrophobicContact CD1-CD1 4.45Å; I44-F58 HydrophobicContact CD1-CE1 3.62Å; I44-F58 HydrophobicContact CD1-CZ 4.14Å; I44-F58 HydrophobicContact CG1-CD1 4.32Å; I44-F58 HydrophobicContact CG1-CE1 3.88Å; I44-H108 PolarHBondContact O-CE1 2.97Å
45G93.8Very high90.6Very high13 Ų1365.6 Ų65.613%0.13439%0.389CS..SBendtrans-98.7-0.4-175.700000114.9L55 N56 G59G45-L55 WeakPolarHBondContact O-CA 3.44Å; G45-L55 VanDerWaalsContact O-CD2 3.26Å; G45-L55 WeakPolarHBondContact O-CD2 3.45Å; G45-N56 PolarHBondContact O-N 2.88Å; G45-N56 VanDerWaalsContact O-N 3.15Å; G45-N56 PolarHBondContact O-OD1 3.37Å; G45-G59 WeakPolarHBondContact O-CA 3.12Å
46H92.3Very high90.8Very high47 Ų4764 Ų6422%0.21838%0.378CS..BIsolated β-bridgetrans-122.8156.1-176.8-72.3-82.7000110.5S43 N48 G52 G53 P54 N56S43-H46 PolarHBondContact OG-CD2 2.86Å; H46-N48 PolarHBondContact O-N 3.14Å; H46-G52 WeakPolarHBondContact CB-O 3.41Å; H46-G52 PolarHBondContact ND1-O 3.03Å; H46-G53 PolarHBondContact CE1-O 3.14Å; H46-G53 VanDerWaalsContact CE1-O 3.3Å; H46-G53 PolarHBondContact ND1-O 3.34Å; H46-P54 WeakPolarHBondContact CA-O 3.35Å; H46-P54 PolarHBondContact ND1-O 2.93Å; H46-N56 PolarHBondContact O-ND2 2.87Å
47L90.6Very high91Very high114 Ų11462.8 Ų62.860%0.59738%0.375SS*.SBendtrans-66.1-29.7170.6-63.9179000111.9P54 N56L47-P54 HydrophobicContact CD1-CB 3.98Å; L47-P54 HydrophobicContact CG-CB 4.48Å; L47-P54 PolarHBondContact N-O 2.98Å; L47-N56 HydrophobicContact CD2-CB 3.83Å
48N87.5Confident91.4Very high69 Ų6956.9 Ų56.937%0.36934%0.337SS..SBendtrans-83.2119.1170.2-177.318.7000110.1H46 D50 G51H46-N48 PolarHBondContact O-N 3.14Å; N48-D50 PolarHBondContact O-N 3.01Å; N48-D50 PolarHBondContact OD1-N 3.11Å; N48-G51 PolarHBondContact ND2-O 2.75Å; N48-G51 WeakPolarHBondContact O-CA 3.45Å; N48-G51 PolarHBondContact O-N 3.26Å
49Y90Very high91.6Very high48 Ų4853.2 Ų53.219%0.18830%0.299CS..THydrogen-bonded Turntrans-66.3-19.3178.4-66.4-13.9000113.9D33 P34 V41 K42 S43 G51 V111D33-Y49 HydrophobicContact CB-CE2 4.46Å; D33-Y49 WeakPolarHBondContact OD1-CE2 3.32Å; D33-Y49 WeakPolarHBondContact OD2-CD2 3.14Å; P34-Y49 WeakPolarHBondContact CG-OH 3.13Å; V41-Y49 HydrophobicContact CB-CD1 4.34Å; V41-Y49 HydrophobicContact CB-CG 4.08Å; V41-Y49 HydrophobicContact CG1-CD1 3.8Å; V41-Y49 HydrophobicContact CG1-CD2 3.54Å; V41-Y49 HydrophobicContact CG1-CE1 4.16Å; V41-Y49 HydrophobicContact CG1-CE2 3.93Å; V41-Y49 HydrophobicContact CG1-CG 3.48Å; V41-Y49 VanDerWaalsContact CG1-CG 3.48Å; K42-Y49 WeakPolarHBondContact CA-O 3.48Å; K42-Y49 WeakPolarHBondContact CB-O 3.34Å; K42-Y49 PolarHBondContact N-O 3Å; S43-Y49 PolarHBondContact N-O 2.85Å; Y49-G51 VanDerWaalsContact C-N 3.29Å; Y49-V111 HydrophobicContact CE1-CG2 4.4Å
50D87.7Confident91.8Very high106 Ų10649.9 Ų49.957%0.56729%0.292SS*.THydrogen-bonded Turntrans-80.5-10.3169.5-75.6-45.6000113.1K42 N48K42-D50 WeakPolarHBondContact CD-OD1 3.36Å; K42-D50 WeakPolarHBondContact CE-OD1 3.27Å; K42-D50 IonicContact NZ-OD1 2.74Å; K42-D50 PolarHBondContact NZ-OD1 2.94Å; N48-D50 PolarHBondContact O-N 3.01Å; N48-D50 PolarHBondContact OD1-N 3.11Å
51G86.3Confident92Very high21 Ų2146 Ų4622%0.21628%0.277CS..SBendtrans99.3170.3-179.400000114.9N48 Y49N48-G51 PolarHBondContact ND2-O 2.75Å; N48-G51 WeakPolarHBondContact O-CA 3.45Å; N48-G51 PolarHBondContact O-N 3.26Å; Y49-G51 VanDerWaalsContact C-N 3.29Å
52G83.6Confident92.1Very high37 Ų3748.5 Ų48.538%0.38129%0.287SS..  trans69.5177.9-175.600000113.7H46H46-G52 WeakPolarHBondContact CB-O 3.41Å; H46-G52 PolarHBondContact ND1-O 3.03Å
53G87.9Confident92.1Very high50 Ų5047.2 Ų47.252%0.51528%0.283SS..SBendtrans72.3-160.4-175.400000112.9H46H46-G53 PolarHBondContact CE1-O 3.14Å; H46-G53 VanDerWaalsContact CE1-O 3.3Å; H46-G53 PolarHBondContact ND1-O 3.34Å
54P91.9Very high92.3Very high83 Ų8350.4 Ų50.454%0.53931%0.306SS..SBendtrans-60.9146.2-177.7-21.332.4000112.9H46 L47H46-P54 WeakPolarHBondContact CA-O 3.35Å; H46-P54 PolarHBondContact ND1-O 2.93Å; L47-P54 HydrophobicContact CD1-CB 3.98Å; L47-P54 HydrophobicContact CG-CB 4.48Å; L47-P54 PolarHBondContact N-O 2.98Å
55L93.5Very high92.3Very high60 Ų6054.3 Ų54.331%0.31432%0.322SS..BIsolated β-bridgetrans-71.6148.3172.1-62.4174.4000110.3G45 E63G45-L55 WeakPolarHBondContact O-CA 3.44Å; G45-L55 VanDerWaalsContact O-CD2 3.26Å; G45-L55 WeakPolarHBondContact O-CD2 3.45Å; L55-E63 HydrophobicContact CD1-CB 4.38Å; L55-E63 VanDerWaalsContact CD1-OE2 3.28Å; L55-E63 WeakPolarHBondContact CD1-OE2 3.27Å
56N94.3Very high92.1Very high8 Ų862.4 Ų62.44%0.04335%0.349CS..  trans-84.9-176.9161.663.420.7000109.7I44 G45 H46 L47 F58 G59 S60I44-N56 PolarHBondContact O-ND2 3.09Å; I44-N56 PolarHBondContact O-OD1 2.79Å; G45-N56 PolarHBondContact O-N 2.88Å; G45-N56 VanDerWaalsContact O-N 3.15Å; G45-N56 PolarHBondContact O-OD1 3.37Å; H46-N56 PolarHBondContact O-ND2 2.87Å; L47-N56 HydrophobicContact CD2-CB 3.83Å; N56-F58 PolarHBondContact O-N 2.93Å; N56-F58 PolarHBondContact OD1-N 2.79Å; N56-G59 PolarHBondContact O-N 2.91Å; N56-G59 PolarHBondContact OD1-N 3.26Å; N56-S60 PolarHBondContact O-N 3.17Å; N56-S60 PolarHBondContact O-OG 2.98Å
57S96.7Very high92.1Very high47 Ų4762.1 Ų62.133%0.32935%0.352SS..Hα-helixtrans-61.7-44.9-178.955.30000112.1G59 S60 D61 S76S57-G59 VanDerWaalsContact C-N 3.35Å; S57-G59 PolarHBondContact O-N 2.94Å; S57-S60 WeakPolarHBondContact O-CB 3.09Å; S57-S60 PolarHBondContact O-N 3.45Å; S57-S60 VanDerWaalsContact O-N 3.14Å; S57-D61 PolarHBondContact O-N 3.42Å; S57-S76 WeakPolarHBondContact CB-O 3.16Å; S57-S76 PolarHBondContact OG-O 3.15Å
58F97.1Very high92.3Very high2 Ų257.3 Ų57.31%0.00933%0.326CS..Hα-helixtrans-56.7-44.7172.9178.9-100.3000113.1I25 I44 N56 S60 D61 F62 L71 N83 L87 P109I25-F58 HydrophobicContact CD1-CE1 3.72Å; I25-F58 HydrophobicContact CD1-CZ 3.56Å; I25-F58 HydrophobicContact CG2-CZ 4.31Å; I44-F58 HydrophobicContact CD1-CD1 4.45Å; I44-F58 HydrophobicContact CD1-CE1 3.62Å; I44-F58 HydrophobicContact CD1-CZ 4.14Å; I44-F58 HydrophobicContact CG1-CD1 4.32Å; I44-F58 HydrophobicContact CG1-CE1 3.88Å; N56-F58 PolarHBondContact O-N 2.93Å; N56-F58 PolarHBondContact OD1-N 2.79Å; F58-S60 VanDerWaalsContact C-N 3.31Å; F58-S60 PolarHBondContact O-N 3.27Å; F58-D61 PolarHBondContact O-N 3.03Å; F58-F62 VanDerWaalsContact O-CB 3.22Å; F58-F62 WeakPolarHBondContact O-CB 3.19Å; F58-F62 PolarHBondContact O-N 2.03Å; F58-L71 HydrophobicContact CD2-CD1 4.34Å; F58-L71 HydrophobicContact CD2-CD2 4.46Å; F58-L71 HydrophobicContact CE1-CD2 4.45Å; F58-L71 HydrophobicContact CE2-CD1 4.11Å; F58-L71 HydrophobicContact CE2-CD2 3.56Å; F58-L71 HydrophobicContact CE2-CG 3.85Å; F58-L71 HydrophobicContact CZ-CD2 3.55Å; F58-L71 HydrophobicContact CZ-CG 4.36Å; F58-N83 HydrophobicContact CE2-CB 4.26Å; F58-L87 HydrophobicContact CE2-CD1 4.39Å; F58-L87 HydrophobicContact CZ-CD1 4.27Å; F58-P109 HydrophobicContact CB-CG 4.39Å; F58-P109 HydrophobicContact CD1-CG 4.05Å; F58-P109 HydrophobicContact CD2-CB 3.56Å; F58-P109 HydrophobicContact CD2-CG 3.61Å; F58-P109 HydrophobicContact CE1-CG 4.21Å; F58-P109 HydrophobicContact CE2-CB 3.86Å; F58-P109 HydrophobicContact CE2-CG 3.76Å; F58-P109 HydrophobicContact CG-CB 4.07Å; F58-P109 HydrophobicContact CG-CG 3.74Å; F58-P109 HydrophobicContact CZ-CG 4.05Å
59G95.7Very high92.6Very high2 Ų257.2 Ų57.22%0.02133%0.331CS..Hα-helixtrans-62.7-37.417700000112.9G45 N56 S57 F62 E63G45-G59 WeakPolarHBondContact O-CA 3.12Å; N56-G59 PolarHBondContact O-N 2.91Å; N56-G59 PolarHBondContact OD1-N 3.26Å; S57-G59 VanDerWaalsContact C-N 3.35Å; S57-G59 PolarHBondContact O-N 2.94Å; G59-F62 WeakPolarHBondContact O-CB 3.4Å; G59-F62 PolarHBondContact O-N 2.92Å; G59-E63 WeakPolarHBondContact O-CB 3.33Å; G59-E63 PolarHBondContact O-N 3.42Å
60S97Very high92.9Very high58 Ų5859.4 Ų59.441%0.40635%0.345SS..Hα-helixtrans-67-44.2175.8-54.20000111.1N56 S57 F58 E63 S64N56-S60 PolarHBondContact O-N 3.17Å; N56-S60 PolarHBondContact O-OG 2.98Å; S57-S60 WeakPolarHBondContact O-CB 3.09Å; S57-S60 PolarHBondContact O-N 3.45Å; S57-S60 VanDerWaalsContact O-N 3.14Å; F58-S60 VanDerWaalsContact C-N 3.31Å; F58-S60 PolarHBondContact O-N 3.27Å; S60-E63 PolarHBondContact O-N 3.39Å; S60-S64 PolarHBondContact O-N 3.15Å; S60-S64 VanDerWaalsContact O-N 3.09Å
61D97.4Very high93.4Very high43 Ų4354.4 Ų54.423%0.2332%0.319CS..Hα-helixtrans-63.8-42.8174.3-78.5-25000111.4S57 F58 E63 S64 K65 L71 L74 S76S57-D61 PolarHBondContact O-N 3.42Å; F58-D61 PolarHBondContact O-N 3.03Å; D61-E63 VanDerWaalsContact C-N 3.34Å; D61-E63 PolarHBondContact O-N 3.35Å; D61-S64 PolarHBondContact O-N 2.89Å; D61-S64 VanDerWaalsContact O-N 3.15Å; D61-S64 PolarHBondContact O-OG 3.19Å; D61-K65 WeakPolarHBondContact O-CB 3.35Å; D61-K65 VanDerWaalsContact O-CG 3.32Å; D61-K65 WeakPolarHBondContact O-CG 3.27Å; D61-K65 PolarHBondContact O-N 3.14Å; D61-L71 HydrophobicContact CB-CD1 3.62Å; D61-L74 HydrophobicContact CB-CD1 4.05Å; D61-S76 WeakPolarHBondContact OD2-CB 3.26Å; D61-S76 PolarHBondContact OD2-OG 3.19Å
62F94.9Very high93.9Very high56 Ų5653.4 Ų53.425%0.24631%0.308CS..Hα-helixtrans-57.6-45.3175.6178.3-85.5000112.1L23 I25 F58 G59 S64 R66 L71L23-F62 HydrophobicContact CB-CE2 3.57Å; L23-F62 HydrophobicContact CB-CZ 3.4Å; L23-F62 HydrophobicContact CD2-CD2 4.19Å; L23-F62 HydrophobicContact CD2-CE2 3.57Å; L23-F62 HydrophobicContact CD2-CZ 4.09Å; L23-F62 HydrophobicContact CG-CE2 4.06Å; L23-F62 HydrophobicContact CG-CZ 4.34Å; I25-F62 HydrophobicContact CD1-CD2 3.56Å; I25-F62 HydrophobicContact CD1-CE2 3.35Å; I25-F62 HydrophobicContact CD1-CZ 4.49Å; I25-F62 HydrophobicContact CG1-CD2 4.41Å; I25-F62 HydrophobicContact CG1-CE2 3.99Å; F58-F62 VanDerWaalsContact O-CB 3.22Å; F58-F62 WeakPolarHBondContact O-CB 3.19Å; F58-F62 PolarHBondContact O-N 2.03Å; G59-F62 WeakPolarHBondContact O-CB 3.4Å; G59-F62 PolarHBondContact O-N 2.92Å; F62-S64 VanDerWaalsContact C-N 3.3Å; F62-S64 PolarHBondContact O-N 3.22Å; F62-R66 PolarHBondContact O-N 2.98Å; F62-L71 HydrophobicContact CB-CD2 4.1Å; F62-L71 HydrophobicContact CD2-CD2 3.71Å; F62-L71 HydrophobicContact CG-CD2 4.39Å
63E92.8Very high94.6Very high111 Ų11155.1 Ų55.152%0.51931%0.313SS..Hα-helixtrans-63-37.5177-177.7170.3-149.500112.1L55 G59 S60 D61 R66L55-E63 HydrophobicContact CD1-CB 4.38Å; L55-E63 VanDerWaalsContact CD1-OE2 3.28Å; L55-E63 WeakPolarHBondContact CD1-OE2 3.27Å; G59-E63 WeakPolarHBondContact O-CB 3.33Å; G59-E63 PolarHBondContact O-N 3.42Å; S60-E63 PolarHBondContact O-N 3.39Å; D61-E63 VanDerWaalsContact C-N 3.34Å; D61-E63 PolarHBondContact O-N 3.35Å; E63-R66 VanDerWaalsContact O-CG 3.29Å; E63-R66 WeakPolarHBondContact O-CG 3.41Å; E63-R66 PolarHBondContact O-NE 2.87Å
64S94.5Very high95.1Very high79 Ų7955 Ų5555%0.55230%0.3SS*.Hα-helixtrans-75.4-39-179.981.10000113.6S60 D61 F62S60-S64 PolarHBondContact O-N 3.15Å; S60-S64 VanDerWaalsContact O-N 3.09Å; D61-S64 PolarHBondContact O-N 2.89Å; D61-S64 VanDerWaalsContact O-N 3.15Å; D61-S64 PolarHBondContact O-OG 3.19Å; F62-S64 VanDerWaalsContact C-N 3.3Å; F62-S64 PolarHBondContact O-N 3.22Å
65K93.6Very high95.4Very high87 Ų8754 Ų5438%0.37829%0.29SS..Hα-helixtrans-92.2-37.9-172.3-60.8-52.1176.7179.80113.2D61 S67 L70 L74D61-K65 WeakPolarHBondContact O-CB 3.35Å; D61-K65 VanDerWaalsContact O-CG 3.32Å; D61-K65 WeakPolarHBondContact O-CG 3.27Å; D61-K65 PolarHBondContact O-N 3.14Å; K65-S67 PolarHBondContact O-N 3.16Å; K65-L70 HydrophobicContact CB-CB 3.95Å; K65-L70 HydrophobicContact CD-CB 4.3Å; K65-L70 HydrophobicContact CG-CB 4.29Å; K65-L74 HydrophobicContact CD-CD1 4.47Å; K65-L74 HydrophobicContact CG-CD1 3.99Å
66R89.2Confident95.7Very high183 Ų18351.7 Ų51.769%0.69128%0.279SS*.  trans51.918.3179.7-57.4-172.1169.8-114.8-2.4116F62 E63F62-R66 PolarHBondContact O-N 2.98Å; E63-R66 VanDerWaalsContact O-CG 3.29Å; E63-R66 WeakPolarHBondContact O-CG 3.41Å; E63-R66 PolarHBondContact O-NE 2.87Å
67S92.3Very high95.8Very high41 Ų4152.2 Ų52.229%0.28728%0.282SS..SBendtrans-147.4134.3176.3175.70000110K65 S69 L70 L71K65-S67 PolarHBondContact O-N 3.16Å; S67-S69 VanDerWaalsContact C-N 3.27Å; S67-S69 PolarHBondContact O-N 3.17Å; S67-S69 PolarHBondContact OG-N 2.57Å; S67-S69 PolarHBondContact OG-OG 2.79Å; S67-L70 PolarHBondContact O-N 2.79Å; S67-L70 VanDerWaalsContact O-N 3.14Å; S67-L71 WeakPolarHBondContact O-CB 3.45Å; S67-L71 PolarHBondContact O-N 2.94Å
68W94.5Very high95.7Very high12 Ų1252 Ų525%0.04529%0.287CS..Hα-helixtrans-58.9-38.3176.7178.2-118.6000112.2I25 P26 L70 L71 C72 N83 L87 D89 W94I25-W68 HydrophobicContact CG1-CE3 4.41Å; I25-W68 HydrophobicContact CG2-CE3 3.94Å; I25-W68 HydrophobicContact CG2-CH2 4.34Å; I25-W68 HydrophobicContact CG2-CZ3 3.73Å; P26-W68 HydrophobicContact CG-CD2 4.23Å; P26-W68 HydrophobicContact CG-CH2 3.82Å; P26-W68 HydrophobicContact CG-CZ2 3.33Å; P26-W68 HydrophobicContact CG-CZ3 4.43Å; W68-L70 PolarHBondContact O-N 3.2Å; W68-L70 VanDerWaalsContact O-N 3.14Å; W68-L71 HydrophobicContact CE3-CB 4.24Å; W68-L71 HydrophobicContact CE3-CD2 4.16Å; W68-L71 HydrophobicContact CE3-CG 4.36Å; W68-L71 HydrophobicContact CZ3-CD2 4.27Å; W68-L71 HydrophobicContact CZ3-CG 4.31Å; W68-L71 PolarHBondContact O-N 3.1Å; W68-L71 VanDerWaalsContact O-N 3.17Å; W68-C72 HydrophobicContact CD2-CB 4Å; W68-C72 HydrophobicContact CE3-CB 4.34Å; W68-C72 HydrophobicContact CH2-CB 3.97Å; W68-C72 HydrophobicContact CZ2-CB 3.58Å; W68-C72 HydrophobicContact CZ3-CB 4.32Å; W68-C72 WeakPolarHBondContact O-CB 3.33Å; W68-C72 PolarHBondContact O-N 2.82Å; W68-N83 HydrophobicContact CH2-CB 4.16Å; W68-N83 HydrophobicContact CZ3-CB 4.29Å; W68-L87 HydrophobicContact CH2-CB 4.29Å; W68-L87 HydrophobicContact CH2-CD1 3.86Å; W68-L87 HydrophobicContact CZ3-CD1 3.98Å; W68-D89 HydrophobicContact CZ2-CB 4.1Å; W68-D89 PolarHBondContact NE1-OD2 3.22Å; W68-W94 AromaticContact CD1-CE3 3.85Å; W68-W94 HydrophobicContact CG-CE3 4.3Å
69S94.7Very high95.7Very high68 Ų6852.7 Ų52.748%0.47629%0.291SS..Hα-helixtrans-63.1-24-179.965.20000113.6S67S67-S69 VanDerWaalsContact C-N 3.27Å; S67-S69 PolarHBondContact O-N 3.17Å; S67-S69 PolarHBondContact OG-N 2.57Å; S67-S69 PolarHBondContact OG-OG 2.79Å
70L96.2Very high95.7Very high94 Ų9455.3 Ų55.349%0.49232%0.318SS..Hα-helixtrans-96.1-26.9177.9-63.1179.4000112.5K65 S67 W68K65-L70 HydrophobicContact CB-CB 3.95Å; K65-L70 HydrophobicContact CD-CB 4.3Å; K65-L70 HydrophobicContact CG-CB 4.29Å; S67-L70 PolarHBondContact O-N 2.79Å; S67-L70 VanDerWaalsContact O-N 3.14Å; W68-L70 PolarHBondContact O-N 3.2Å; W68-L70 VanDerWaalsContact O-N 3.14Å
71L97.1Very high95.7Very high1 Ų157.4 Ų57.41%0.00532%0.32CS..Hα-helixtrans-82.3-39.7179.3-175.562000112I25 F58 D61 F62 S67 W68 P73 L74 N83I25-L71 HydrophobicContact CD1-CD2 4.48Å; F58-L71 HydrophobicContact CD2-CD1 4.34Å; F58-L71 HydrophobicContact CD2-CD2 4.46Å; F58-L71 HydrophobicContact CE1-CD2 4.45Å; F58-L71 HydrophobicContact CE2-CD1 4.11Å; F58-L71 HydrophobicContact CE2-CD2 3.56Å; F58-L71 HydrophobicContact CE2-CG 3.85Å; F58-L71 HydrophobicContact CZ-CD2 3.55Å; F58-L71 HydrophobicContact CZ-CG 4.36Å; D61-L71 HydrophobicContact CB-CD1 3.62Å; F62-L71 HydrophobicContact CB-CD2 4.1Å; F62-L71 HydrophobicContact CD2-CD2 3.71Å; F62-L71 HydrophobicContact CG-CD2 4.39Å; S67-L71 WeakPolarHBondContact O-CB 3.45Å; S67-L71 PolarHBondContact O-N 2.94Å; W68-L71 HydrophobicContact CE3-CB 4.24Å; W68-L71 HydrophobicContact CE3-CD2 4.16Å; W68-L71 HydrophobicContact CE3-CG 4.36Å; W68-L71 HydrophobicContact CZ3-CD2 4.27Å; W68-L71 HydrophobicContact CZ3-CG 4.31Å; W68-L71 PolarHBondContact O-N 3.1Å; W68-L71 VanDerWaalsContact O-N 3.17Å; L71-P73 VanDerWaalsContact C-CD 3.47Å; L71-L74 HydrophobicContact CD1-CD1 4.25Å; L71-L74 WeakPolarHBondContact O-CB 3.43Å; L71-L74 PolarHBondContact O-N 3.38Å; L71-L74 VanDerWaalsContact O-N 3.11Å; L71-N83 PolarHBondContact O-ND2 2.94Å
72C97.9Very high95.8Very high0 Ų057 Ų570%032%0.319CS..THydrogen-bonded Turntrans-51.5-44.8-176.6176.80000115.6W68 L74 T82 N83 G84 D89 C92W68-C72 HydrophobicContact CD2-CB 4Å; W68-C72 HydrophobicContact CE3-CB 4.34Å; W68-C72 HydrophobicContact CH2-CB 3.97Å; W68-C72 HydrophobicContact CZ2-CB 3.58Å; W68-C72 HydrophobicContact CZ3-CB 4.32Å; W68-C72 WeakPolarHBondContact O-CB 3.33Å; W68-C72 PolarHBondContact O-N 2.82Å; C72-L74 PolarHBondContact O-N 2.85Å; C72-T82 WeakPolarHBondContact O-CB 3.26Å; C72-N83 PolarHBondContact O-N 3.42Å; C72-G84 PolarHBondContact O-N 3.36Å; C72-G84 WeakPolarHBondContact SG-CA 3.43Å; C72-D89 PolarHBondContact SG-O 2.74Å; C72-C92 HydrophobicContact CB-CB 3.68Å; C72-C92 WeakPolarHBondContact CB-SG 3.46Å; C72-C92 WeakPolarHBondContact SG-CA 3.44Å; C72-C92 WeakPolarHBondContact SG-CB 3.38Å; C72-C92 CovalentContact SG-SG 2.03Å; C72-C92 PolarHBondContact SG-SG 2.91Å
73P98.2Very high95.9Very high72 Ų7254.4 Ų54.447%0.46831%0.308SS..THydrogen-bonded Turntrans-79.9-2.7-177.733.3-37.5000114L71 T82L71-P73 VanDerWaalsContact C-CD 3.47Å; P73-T82 WeakPolarHBondContact O-CG2 3.35Å
74L98.5Very high96.2Very high47 Ų4749.1 Ų49.125%0.24628%0.283CS..  trans-81.7146.5178.4-52.9178.6000110.1D61 K65 L71 C72 T82 N83D61-L74 HydrophobicContact CB-CD1 4.05Å; K65-L74 HydrophobicContact CD-CD1 4.47Å; K65-L74 HydrophobicContact CG-CD1 3.99Å; L71-L74 HydrophobicContact CD1-CD1 4.25Å; L71-L74 WeakPolarHBondContact O-CB 3.43Å; L71-L74 PolarHBondContact O-N 3.38Å; L71-L74 VanDerWaalsContact O-N 3.11Å; C72-L74 PolarHBondContact O-N 2.85Å; L74-T82 CarbonylContact O-C 3.59Å; L74-T82 VanDerWaalsContact O-CA 3.29Å; L74-T82 WeakPolarHBondContact O-CA 3.42Å; L74-N83 PolarHBondContact O-N 2.95Å; L74-N83 PolarHBondContact O-ND2 3.44Å
75D98.3Very high96.3Very high62 Ų6248.8 Ų48.833%0.33227%0.273SS..  trans-100.892.1165.2170.93.9000106.2G78 D79 G80 F81D75-G78 WeakPolarHBondContact OD1-CA 3.29Å; D75-G78 PolarHBondContact OD1-N 3.44Å; D75-G78 WeakPolarHBondContact OD2-CA 3.41Å; D75-D79 PolarHBondContact OD1-N 2.8Å; D75-G80 WeakPolarHBondContact OD2-CA 3.49Å; D75-G80 PolarHBondContact OD2-N 2.72Å; D75-F81 WeakPolarHBondContact CA-O 3.46Å; D75-F81 WeakPolarHBondContact CB-O 3.08Å; D75-F81 VanDerWaalsContact CG-O 3.29Å
76S98Very high96.6Very high13 Ų1344.8 Ų44.89%0.09126%0.255CS..SBendtrans-76.7-28.1-167.1-76.40000112.6S57 D61 N83 P109S57-S76 WeakPolarHBondContact CB-O 3.16Å; S57-S76 PolarHBondContact OG-O 3.15Å; D61-S76 WeakPolarHBondContact OD2-CB 3.26Å; D61-S76 PolarHBondContact OD2-OG 3.19Å; S76-N83 WeakPolarHBondContact CB-OD1 3.25Å; S76-N83 PolarHBondContact OG-ND2 2.78Å; S76-N83 PolarHBondContact OG-OD1 3.39Å; S76-P109 WeakPolarHBondContact CB-O 3.41Å
77D96.7Very high97Very high18 Ų1836 Ų3610%0.09622%0.222CC..SBendtrans-103.9-7.2179.363.525.3000114.8D79 V111 C112D77-D79 VanDerWaalsContact OD1-CG 3.29Å; D77-D79 PolarHBondContact OD1-N 2.84Å; D77-V111 WeakPolarHBondContact OD2-CA 3.21Å; D77-V111 PolarHBondContact OD2-N 2.57Å; D77-C112 PolarHBondContact OD2-N 2.95Å
78G95.7Very high97.2Very high43 Ų4334.1 Ų34.144%0.44321%0.209SC..SBendtrans8024.4171.500000113.7D75 G80D75-G78 WeakPolarHBondContact OD1-CA 3.29Å; D75-G78 PolarHBondContact OD1-N 3.44Å; D75-G78 WeakPolarHBondContact OD2-CA 3.41Å; G78-G80 VanDerWaalsContact C-N 3.32Å
79D95.8Very high97.4Very high17 Ų1733.7 Ų33.79%0.09121%0.208CC..SBendtrans-85.4-5.517879.64.5000113.9D75 D77 F81 C112 T113D75-D79 PolarHBondContact OD1-N 2.8Å; D77-D79 VanDerWaalsContact OD1-CG 3.29Å; D77-D79 PolarHBondContact OD1-N 2.84Å; D79-F81 WeakPolarHBondContact OD1-CB 3.26Å; D79-F81 WeakPolarHBondContact OD1-CD2 3.46Å; D79-F81 PolarHBondContact OD1-N 3.4Å; D79-C112 HydrophobicContact CB-CB 4.18Å; D79-C112 VanDerWaalsContact CB-SG 3.59Å; D79-T113 PolarHBondContact OD2-N 3.32Å; D79-T113 PolarHBondContact OD2-OG1 3.07Å
80G96.4Very high97.5Very high57 Ų5733 Ų3359%0.58820%0.201SC*.SBendtrans97.2-0.3179.600000114.1D75 G78D75-G80 WeakPolarHBondContact OD2-CA 3.49Å; D75-G80 PolarHBondContact OD2-N 2.72Å; G78-G80 VanDerWaalsContact C-N 3.32Å
81F97.6Very high97.6Very high102 Ų10234 Ų3445%0.44720%0.201SC..  trans-105.5139.1172.4-61.6-77.6000110.9D75 D79 Q85 E86D75-F81 WeakPolarHBondContact CA-O 3.46Å; D75-F81 WeakPolarHBondContact CB-O 3.08Å; D75-F81 VanDerWaalsContact CG-O 3.29Å; D79-F81 WeakPolarHBondContact OD1-CB 3.26Å; D79-F81 WeakPolarHBondContact OD1-CD2 3.46Å; D79-F81 PolarHBondContact OD1-N 3.4Å; F81-Q85 HydrophobicContact CB-CB 4.44Å; F81-E86 HydrophobicContact CB-CG 3.67Å
82T98.4Very high97.6Very high35 Ų3535.6 Ų35.622%0.21521%0.212CC..  trans-74.2150.5172.458.90000110.5C72 P73 L74 G84 Q85 E86C72-T82 WeakPolarHBondContact O-CB 3.26Å; P73-T82 WeakPolarHBondContact O-CG2 3.35Å; L74-T82 CarbonylContact O-C 3.59Å; L74-T82 VanDerWaalsContact O-CA 3.29Å; L74-T82 WeakPolarHBondContact O-CA 3.42Å; T82-G84 CarbonylContact O-C 3.58Å; T82-G84 PolarHBondContact O-N 3.5Å; T82-Q85 WeakPolarHBondContact O-CA 3.2Å; T82-Q85 WeakPolarHBondContact O-CB 3.39Å; T82-Q85 PolarHBondContact O-N 2.76Å; T82-Q85 VanDerWaalsContact OG1-CG 3.3Å; T82-Q85 WeakPolarHBondContact OG1-CG 3.47Å; T82-Q85 PolarHBondContact OG1-N 3.32Å; T82-Q85 PolarHBondContact OG1-OE1 3.46Å; T82-E86 WeakPolarHBondContact O-CG 3.46Å; T82-E86 PolarHBondContact O-N 2.78Å
83N98.1Very high97.5Very high0 Ų041.8 Ų41.80%024%0.242CC..Hα-helixtrans-47.3-38.3173.4-67.6-32.2000112F58 W68 L71 C72 L74 S76 E86 L87 P109F58-N83 HydrophobicContact CE2-CB 4.26Å; W68-N83 HydrophobicContact CH2-CB 4.16Å; W68-N83 HydrophobicContact CZ3-CB 4.29Å; L71-N83 PolarHBondContact O-ND2 2.94Å; C72-N83 PolarHBondContact O-N 3.42Å; L74-N83 PolarHBondContact O-N 2.95Å; L74-N83 PolarHBondContact O-ND2 3.44Å; S76-N83 WeakPolarHBondContact CB-OD1 3.25Å; S76-N83 PolarHBondContact OG-ND2 2.78Å; S76-N83 PolarHBondContact OG-OD1 3.39Å; N83-E86 PolarHBondContact O-N 3.33Å; N83-L87 VanDerWaalsContact O-CB 3.27Å; N83-L87 WeakPolarHBondContact O-CB 3.4Å; N83-L87 WeakPolarHBondContact O-CG 3.45Å; N83-L87 PolarHBondContact O-N 3.26Å; N83-P109 HydrophobicContact CB-CB 4.49Å; N83-P109 WeakPolarHBondContact OD1-CB 3.3Å; N83-P109 PolarHBondContact OD1-O 3.44Å
84G98.1Very high97.4Very high0 Ų039.4 Ų39.40%022%0.223CC..Hα-helixtrans-64.5-46.217400000113.7C72 T82 E86 G88 D89C72-G84 PolarHBondContact O-N 3.36Å; C72-G84 WeakPolarHBondContact SG-CA 3.43Å; T82-G84 CarbonylContact O-C 3.58Å; T82-G84 PolarHBondContact O-N 3.5Å; G84-E86 VanDerWaalsContact C-N 3.29Å; G84-E86 PolarHBondContact O-N 3.32Å; G84-G88 CarbonylContact O-C 3.47Å; G84-G88 PolarHBondContact O-N 3.14Å; G84-D89 VanDerWaalsContact C-C 3.49Å; G84-D89 CarbonylContact C-O 3.41Å; G84-D89 VanDerWaalsContact CA-O 3.24Å; G84-D89 WeakPolarHBondContact CA-O 3.42Å; G84-D89 CarbonylContact O-C 3.6Å; G84-D89 WeakPolarHBondContact O-CA 3.49Å; G84-D89 PolarHBondContact O-N 2.93Å
85Q98.2Very high97.2Very high72 Ų7242.3 Ų42.334%0.33623%0.234SC..Hα-helixtrans-61.1-41.8174.3-72.6165.1-57.900111.3F81 T82 P90 R102F81-Q85 HydrophobicContact CB-CB 4.44Å; T82-Q85 WeakPolarHBondContact O-CA 3.2Å; T82-Q85 WeakPolarHBondContact O-CB 3.39Å; T82-Q85 PolarHBondContact O-N 2.76Å; T82-Q85 VanDerWaalsContact OG1-CG 3.3Å; T82-Q85 WeakPolarHBondContact OG1-CG 3.47Å; T82-Q85 PolarHBondContact OG1-N 3.32Å; T82-Q85 PolarHBondContact OG1-OE1 3.46Å; Q85-P90 HydrophobicContact CG-CB 3.94Å; Q85-R102 PolarHBondContact O-NH2 3.36Å
86E98.1Very high96.8Very high3 Ų344.7 Ų44.71%0.01425%0.245CC..Hα-helixtrans-69.8-42.8-178.1-65.1-169.87900112.9F81 T82 N83 G84 G88 I106 T107 P109F81-E86 HydrophobicContact CB-CG 3.67Å; T82-E86 WeakPolarHBondContact O-CG 3.46Å; T82-E86 PolarHBondContact O-N 2.78Å; N83-E86 PolarHBondContact O-N 3.33Å; G84-E86 VanDerWaalsContact C-N 3.29Å; G84-E86 PolarHBondContact O-N 3.32Å; E86-G88 VanDerWaalsContact C-N 3.31Å; E86-G88 PolarHBondContact O-N 2.94Å; E86-I106 CarbonylContact O-C 3.06Å; E86-I106 WeakPolarHBondContact O-CA 3.22Å; E86-I106 WeakPolarHBondContact O-CB 3.44Å; E86-I106 WeakPolarHBondContact O-CG2 3.11Å; E86-T107 VanDerWaalsContact CB-OG1 3.26Å; E86-T107 WeakPolarHBondContact CB-OG1 3.23Å; E86-T107 WeakPolarHBondContact CG-OG1 2.98Å; E86-T107 PolarHBondContact O-N 3.35Å; E86-T107 VanDerWaalsContact O-N 3.09Å; E86-T107 PolarHBondContact OE1-OG1 3.11Å; E86-P109 VanDerWaalsContact OE2-CA 3.26Å; E86-P109 WeakPolarHBondContact OE2-CA 3.36Å
87L97.5Very high96.4Very high0 Ų047.6 Ų47.60%028%0.278CS..THydrogen-bonded Turntrans-90.28.7-178.6-61.6178.9000113.7I25 P26 N27 V31 F58 W68 N83 P109I25-L87 HydrophobicContact CG2-CD1 3.23Å; P26-L87 HydrophobicContact CG-CB 4.06Å; N27-L87 PolarHBondContact ND2-O 3.41Å; V31-L87 HydrophobicContact CG2-CD2 3.69Å; F58-L87 HydrophobicContact CE2-CD1 4.39Å; F58-L87 HydrophobicContact CZ-CD1 4.27Å; W68-L87 HydrophobicContact CH2-CB 4.29Å; W68-L87 HydrophobicContact CH2-CD1 3.86Å; W68-L87 HydrophobicContact CZ3-CD1 3.98Å; N83-L87 VanDerWaalsContact O-CB 3.27Å; N83-L87 WeakPolarHBondContact O-CB 3.4Å; N83-L87 WeakPolarHBondContact O-CG 3.45Å; N83-L87 PolarHBondContact O-N 3.26Å; L87-P109 HydrophobicContact CD1-CB 4.35Å; L87-P109 HydrophobicContact CD1-CG 3.99Å; L87-P109 HydrophobicContact CD2-CG 4.02Å; L87-P109 HydrophobicContact CG-CB 4.31Å; L87-P109 HydrophobicContact CG-CG 4.14Å
88G97.6Very high96.2Very high0 Ų050.8 Ų50.80%030%0.295CS..THydrogen-bonded Turntrans80.121.4171.500000115.6G84 E86 P90 E101 R102G84-G88 CarbonylContact O-C 3.47Å; G84-G88 PolarHBondContact O-N 3.14Å; E86-G88 VanDerWaalsContact C-N 3.31Å; E86-G88 PolarHBondContact O-N 2.94Å; G88-P90 VanDerWaalsContact C-CD 3.42Å; G88-E101 PolarHBondContact O-N 3.24Å; G88-R102 WeakPolarHBondContact CA-O 3.33Å; G88-R102 PolarHBondContact O-N 2.81Å
89D98Very high96.1Very high4 Ų456.4 Ų56.42%0.02131%0.314CS..  trans-122.965.3167.6179.431.2000110.7P26 W68 C72 G84 K91 C92 Q93 W94P26-D89 HydrophobicContact CB-CB 4.42Å; P26-D89 HydrophobicContact CG-CB 4.1Å; W68-D89 HydrophobicContact CZ2-CB 4.1Å; W68-D89 PolarHBondContact NE1-OD2 3.22Å; C72-D89 PolarHBondContact SG-O 2.74Å; G84-D89 VanDerWaalsContact C-C 3.49Å; G84-D89 CarbonylContact C-O 3.41Å; G84-D89 VanDerWaalsContact CA-O 3.24Å; G84-D89 WeakPolarHBondContact CA-O 3.42Å; G84-D89 CarbonylContact O-C 3.6Å; G84-D89 WeakPolarHBondContact O-CA 3.49Å; G84-D89 PolarHBondContact O-N 2.93Å; D89-K91 PolarHBondContact O-N 2.04Å; D89-C92 PolarHBondContact O-N 2.98Å; D89-C92 PolarHBondContact OD1-N 2.72Å; D89-C92 VanDerWaalsContact OD2-C 3.26Å; D89-C92 WeakPolarHBondContact OD2-CA 3.44Å; D89-Q93 PolarHBondContact OD1-N 2.78Å; D89-Q93 PolarHBondContact OD2-N 3.02Å; D89-Q93 VanDerWaalsContact OD2-N 3.11Å; D89-W94 HydrophobicContact CB-CB 3.92Å; D89-W94 VanDerWaalsContact CG-CB 3.42Å; D89-W94 VanDerWaalsContact CG-N 3.34Å; D89-W94 PolarHBondContact OD1-N 3.3Å; D89-W94 WeakPolarHBondContact OD2-CB 3.42Å; D89-W94 PolarHBondContact OD2-N 3.21Å
90P97.8Very high96Very high52 Ų5256.5 Ų56.534%0.33832%0.315SS..THydrogen-bonded Turntrans-64-16.6-174.627.4-36.2000113.6Q85 G88Q85-P90 HydrophobicContact CG-CB 3.94Å; G88-P90 VanDerWaalsContact C-CD 3.42Å
91K97.3Very high96Very high115 Ų11558.9 Ų58.950%0.531%0.311SS..THydrogen-bonded Turntrans-96.8-0.9177.9-58.7-169.1-172.894.50113.3D89 Q93 E101D89-K91 PolarHBondContact O-N 2.04Å; K91-Q93 HydrophobicContact CB-CG 3.83Å; K91-Q93 WeakPolarHBondContact O-CG 3.29Å; K91-Q93 PolarHBondContact O-N 2.91Å; K91-E101 IonicContact NZ-OE1 2.75Å; K91-E101 PolarHBondContact NZ-OE1 3.22Å; K91-E101 IonicContact NZ-OE2 2.76Å; K91-E101 PolarHBondContact NZ-OE2 3.09Å
92C97.1Very high95.9Very high35 Ų3556.8 Ų56.824%0.23630%0.3CS..SBendtrans55.633.7-176-55.90000114C72 D89C72-C92 HydrophobicContact CB-CB 3.68Å; C72-C92 WeakPolarHBondContact CB-SG 3.46Å; C72-C92 WeakPolarHBondContact SG-CA 3.44Å; C72-C92 WeakPolarHBondContact SG-CB 3.38Å; C72-C92 CovalentContact SG-SG 2.03Å; C72-C92 PolarHBondContact SG-SG 2.91Å; D89-C92 PolarHBondContact O-N 2.98Å; D89-C92 PolarHBondContact OD1-N 2.72Å; D89-C92 VanDerWaalsContact OD2-C 3.26Å; D89-C92 WeakPolarHBondContact OD2-CA 3.44Å
93Q96.5Very high95.8Very high131 Ų13159.2 Ų59.261%0.61232%0.315SS*.  trans-96.5-20.9-175.6-68.3-175.913.100112.7D89 K91 K95D89-Q93 PolarHBondContact OD1-N 2.78Å; D89-Q93 PolarHBondContact OD2-N 3.02Å; D89-Q93 VanDerWaalsContact OD2-N 3.11Å; K91-Q93 HydrophobicContact CB-CG 3.83Å; K91-Q93 WeakPolarHBondContact O-CG 3.29Å; K91-Q93 PolarHBondContact O-N 2.91Å; Q93-K95 PolarHBondContact O-N 2.9Å; Q93-K95 PolarHBondContact O-NZ 3.15Å
94W96.1Very high95.6Very high21 Ų2165.3 Ų65.38%0.0834%0.342CS..  trans-54138.3-175.9-176.788.2000112.5K24 P26 W68 D89 I96 D98K24-W94 HydrophobicContact CB-CH2 3.8Å; K24-W94 WeakPolarHBondContact O-CH2 3.32Å; K24-W94 WeakPolarHBondContact O-CZ3 3.34Å; P26-W94 HydrophobicContact CB-CB 4.42Å; P26-W94 HydrophobicContact CB-CD2 3.93Å; P26-W94 HydrophobicContact CB-CG 3.86Å; P26-W94 HydrophobicContact CG-CD2 4.27Å; P26-W94 HydrophobicContact CG-CE3 4.45Å; P26-W94 HydrophobicContact CG-CG 4.32Å; W68-W94 AromaticContact CD1-CE3 3.85Å; W68-W94 HydrophobicContact CG-CE3 4.3Å; D89-W94 HydrophobicContact CB-CB 3.92Å; D89-W94 VanDerWaalsContact CG-CB 3.42Å; D89-W94 VanDerWaalsContact CG-N 3.34Å; D89-W94 PolarHBondContact OD1-N 3.3Å; D89-W94 WeakPolarHBondContact OD2-CB 3.42Å; D89-W94 PolarHBondContact OD2-N 3.21Å; W94-I96 HydrophobicContact CH2-CB 4.43Å; W94-I96 HydrophobicContact CH2-CG1 3.99Å; W94-I96 HydrophobicContact CZ3-CG1 4.15Å; W94-D98 PolarHBondContact NE1-O 3.37Å
95K93.6Very high95.4Very high109 Ų10972 Ų7247%0.47438%0.377SS..  trans-127.8162.4170.9-55.9-70.1164.9-78.40109.8Q93 G97 D98Q93-K95 PolarHBondContact O-N 2.9Å; Q93-K95 PolarHBondContact O-NZ 3.15Å; K95-G97 PolarHBondContact O-N 3.41Å; K95-G97 VanDerWaalsContact O-N 3.1Å; K95-D98 VanDerWaalsContact CB-OD2 3.3Å; K95-D98 WeakPolarHBondContact CB-OD2 3.48Å; K95-D98 PolarHBondContact N-OD2 2.84Å; K95-D98 WeakPolarHBondContact O-CB 3.22Å; K95-D98 PolarHBondContact O-N 3.02Å
96I91.2Very high95.3Very high111 Ų11169.2 Ų69.257%0.56937%0.365SS*.THydrogen-bonded Turntrans-58.4118.8178.6-61180000109.6K24 W94K24-I96 HydrophobicContact CB-CD1 4.43Å; K24-I96 HydrophobicContact CB-CG1 4.18Å; K24-I96 HydrophobicContact CD-CG2 3.92Å; W94-I96 HydrophobicContact CH2-CB 4.43Å; W94-I96 HydrophobicContact CH2-CG1 3.99Å; W94-I96 HydrophobicContact CZ3-CG1 4.15Å
97G89.4Confident95.2Very high75 Ų7571 Ų7177%0.77338%0.376SS*.THydrogen-bonded Turntrans105.2-16.4-177.800000113.7K95K95-G97 PolarHBondContact O-N 3.41Å; K95-G97 VanDerWaalsContact O-N 3.1Å
98D92.1Very high95.2Very high84 Ų8471.1 Ų71.145%0.44938%0.376SS..SBendtrans-77.5155.8176.1-61.8-19.8000111.4W94 K95W94-D98 PolarHBondContact NE1-O 3.37Å; K95-D98 VanDerWaalsContact CB-OD2 3.3Å; K95-D98 WeakPolarHBondContact CB-OD2 3.48Å; K95-D98 PolarHBondContact N-OD2 2.84Å; K95-D98 WeakPolarHBondContact O-CB 3.22Å; K95-D98 PolarHBondContact O-N 3.02Å
99L92.7Very high95.2Very high161 Ų16171.1 Ų71.184%0.84338%0.376SS*.PPolyproline II helixtrans-80.6132.8161.9-65.4175.9000108.9
100P93.6Very high95.1Very high19 Ų1971.4 Ų71.412%0.12338%0.38CS..PPolyproline II helixtrans-58150.3169.8-22.234.1000111P26 N27 R102P26-P100 HydrophobicContact CB-CB 4.01Å; P26-P100 HydrophobicContact CB-CG 3.65Å; N27-P100 WeakPolarHBondContact ND2-CB 3.38Å; P100-R102 PolarHBondContact O-N 2.86Å
101E96.7Very high95Very high108 Ų10869.7 Ų69.751%0.50537%0.369SS..SBendtrans-57-34178.8177.5172.7165.100111.9G88 K91G88-E101 PolarHBondContact O-N 3.24Å; K91-E101 IonicContact NZ-OE1 2.75Å; K91-E101 PolarHBondContact NZ-OE1 3.22Å; K91-E101 IonicContact NZ-OE2 2.76Å; K91-E101 PolarHBondContact NZ-OE2 3.09Å
102R96.2Very high94.9Very high58 Ų5864.2 Ų64.222%0.21935%0.345CS..  trans-136.4142.3178.4175.7165.858.276.4-4.5111.1N27 Q85 G88 P100 F104 N105N27-R102 PolarHBondContact ND2-O 3.46Å; Q85-R102 PolarHBondContact O-NH2 3.36Å; G88-R102 WeakPolarHBondContact CA-O 3.33Å; G88-R102 PolarHBondContact O-N 2.81Å; P100-R102 PolarHBondContact O-N 2.86Å; R102-F104 VanDerWaalsContact CD-O 3.24Å; R102-F104 WeakPolarHBondContact CD-O 2.97Å; R102-F104 HydrophobicContact CG-CD1 3.76Å; R102-F104 HydrophobicContact CG-CD2 4.19Å; R102-F104 HydrophobicContact CG-CE1 3.68Å; R102-F104 HydrophobicContact CG-CE2 4.11Å; R102-F104 HydrophobicContact CG-CG 4.02Å; R102-F104 HydrophobicContact CG-CZ 3.85Å; R102-F104 WeakPolarHBondContact CG-O 3.41Å; R102-F104 PolarHBondContact NH1-O 2.92Å; R102-N105 PolarHBondContact NH1-O 3.11Å
103T95.2Very high94.7Very high85 Ų8563.4 Ų63.452%0.52134%0.339SS..  trans-124.30178.157.30000113.3
104F94.8Very high94.5Very high129 Ų12960.9 Ų60.957%0.56633%0.334SS*.SBendtrans-113.6159.1177.661.3-90.9000110.2R102 I106R102-F104 VanDerWaalsContact CD-O 3.24Å; R102-F104 WeakPolarHBondContact CD-O 2.97Å; R102-F104 HydrophobicContact CG-CD1 3.76Å; R102-F104 HydrophobicContact CG-CD2 4.19Å; R102-F104 HydrophobicContact CG-CE1 3.68Å; R102-F104 HydrophobicContact CG-CE2 4.11Å; R102-F104 HydrophobicContact CG-CG 4.02Å; R102-F104 HydrophobicContact CG-CZ 3.85Å; R102-F104 WeakPolarHBondContact CG-O 3.41Å; R102-F104 PolarHBondContact NH1-O 2.92Å; F104-I106 PolarHBondContact O-N 3.32Å; F104-I106 VanDerWaalsContact O-N 3.15Å
105N93.5Very high94.3Very high139 Ų13961.7 Ų61.774%0.74334%0.341SS*.SBendtrans51.433.4-177.6-63.2-10.3000113.4R102R102-N105 PolarHBondContact NH1-O 3.11Å
106I96.3Very high94.1Very high15 Ų1563 Ų638%0.07735%0.354CS..  trans-84149.9173.356.9172.4000109.7N27 N30 P32 E86 F104N27-I106 HydrophobicContact CB-CD1 3.76Å; N30-I106 HydrophobicContact CB-CD1 4.1Å; N30-I106 WeakPolarHBondContact O-CD1 3.43Å; P32-I106 WeakPolarHBondContact CG-O 3.29Å; E86-I106 CarbonylContact O-C 3.06Å; E86-I106 WeakPolarHBondContact O-CA 3.22Å; E86-I106 WeakPolarHBondContact O-CB 3.44Å; E86-I106 WeakPolarHBondContact O-CG2 3.11Å; F104-I106 PolarHBondContact O-N 3.32Å; F104-I106 VanDerWaalsContact O-N 3.15Å
107T96.6Very high94.1Very high40 Ų4059.2 Ų59.225%0.24534%0.337CS..  trans-123.9176.4-178.351.80000110.4E86 T113E86-T107 VanDerWaalsContact CB-OG1 3.26Å; E86-T107 WeakPolarHBondContact CB-OG1 3.23Å; E86-T107 WeakPolarHBondContact CG-OG1 2.98Å; E86-T107 PolarHBondContact O-N 3.35Å; E86-T107 VanDerWaalsContact O-N 3.09Å; E86-T107 PolarHBondContact OE1-OG1 3.11Å; T107-T113 WeakPolarHBondContact CB-OG1 3.32Å; T107-T113 WeakPolarHBondContact CG2-OG1 3.47Å
108H96.6Very high94.1Very high2 Ų261 Ų611%0.00933%0.325CS..  trans-93.8114-176.5-178.2-61.4000109.9V31 I44 G110 V111V31-H108 HydrophobicContact CG1-CB 3.75Å; I44-H108 PolarHBondContact O-CE1 2.97Å; H108-G110 PolarHBondContact ND1-N 2.72Å; H108-G110 VanDerWaalsContact ND1-N 3.17Å; H108-G110 PolarHBondContact O-N 2.88Å; H108-V111 HydrophobicContact CB-CB 4.16Å; H108-V111 WeakPolarHBondContact ND1-CG2 3.34Å; H108-V111 PolarHBondContact ND1-N 2.95Å; H108-V111 PolarHBondContact O-N 3.49Å
109P97.4Very high94.1Very high0 Ų061 Ų610%033%0.328CS..THydrogen-bonded Turntrans-72-4.1-165.634-42.8000116.1F58 S76 N83 E86 L87F58-P109 HydrophobicContact CB-CG 4.39Å; F58-P109 HydrophobicContact CD1-CG 4.05Å; F58-P109 HydrophobicContact CD2-CB 3.56Å; F58-P109 HydrophobicContact CD2-CG 3.61Å; F58-P109 HydrophobicContact CE1-CG 4.21Å; F58-P109 HydrophobicContact CE2-CB 3.86Å; F58-P109 HydrophobicContact CE2-CG 3.76Å; F58-P109 HydrophobicContact CG-CB 4.07Å; F58-P109 HydrophobicContact CG-CG 3.74Å; F58-P109 HydrophobicContact CZ-CG 4.05Å; S76-P109 WeakPolarHBondContact CB-O 3.41Å; N83-P109 HydrophobicContact CB-CB 4.49Å; N83-P109 WeakPolarHBondContact OD1-CB 3.3Å; N83-P109 PolarHBondContact OD1-O 3.44Å; E86-P109 VanDerWaalsContact OE2-CA 3.26Å; E86-P109 WeakPolarHBondContact OE2-CA 3.36Å; L87-P109 HydrophobicContact CD1-CB 4.35Å; L87-P109 HydrophobicContact CD1-CG 3.99Å; L87-P109 HydrophobicContact CD2-CG 4.02Å; L87-P109 HydrophobicContact CG-CB 4.31Å; L87-P109 HydrophobicContact CG-CG 4.14Å
110G96.3Very high94.1Very high10 Ų1053.3 Ų53.310%0.10329%0.288CS..THydrogen-bonded Turntrans-118.415.617700000113H108H108-G110 PolarHBondContact ND1-N 2.72Å; H108-G110 VanDerWaalsContact ND1-N 3.17Å; H108-G110 PolarHBondContact O-N 2.88Å
111V95.3Very high93.7Very high17 Ų1757.7 Ų57.710%0.10331%0.305CS..SBendtrans-144.1108.5-177.3176.90000108.9P34 Y49 D77 H108 T113 I125P34-V111 HydrophobicContact CB-CG1 4.5Å; P34-V111 HydrophobicContact CG-CB 4.39Å; P34-V111 HydrophobicContact CG-CG1 3.73Å; Y49-V111 HydrophobicContact CE1-CG2 4.4Å; D77-V111 WeakPolarHBondContact OD2-CA 3.21Å; D77-V111 PolarHBondContact OD2-N 2.57Å; H108-V111 HydrophobicContact CB-CB 4.16Å; H108-V111 WeakPolarHBondContact ND1-CG2 3.34Å; H108-V111 PolarHBondContact ND1-N 2.95Å; H108-V111 PolarHBondContact O-N 3.49Å; V111-T113 WeakPolarHBondContact O-CG2 3.28Å; V111-T113 PolarHBondContact O-N 3.32Å; V111-I125 HydrophobicContact CG1-CB 4.44Å; V111-I125 HydrophobicContact CG1-CG1 4.34Å; V111-I125 HydrophobicContact CG1-CG2 3.28Å
112C95.3Very high93.1Very high0 Ų062.1 Ų62.10%032%0.317CS..  trans-50.7123.3-178.4-174.30000111.6D77 D79 C120 I125D77-C112 PolarHBondContact OD2-N 2.95Å; D79-C112 HydrophobicContact CB-CB 4.18Å; D79-C112 VanDerWaalsContact CB-SG 3.59Å; C112-C120 HydrophobicContact CB-CB 3.82Å; C112-C120 WeakPolarHBondContact CB-SG 3.04Å; C112-C120 PolarHBondContact O-SG 3.34Å; C112-C120 VanDerWaalsContact O-SG 3.39Å; C112-C120 WeakPolarHBondContact SG-CA 3.33Å; C112-C120 WeakPolarHBondContact SG-CB 3.04Å; C112-C120 CovalentContact SG-SG 2.03Å; C112-C120 PolarHBondContact SG-SG 2.95Å; C112-I125 HydrophobicContact CB-CD1 4.14Å; C112-I125 VanDerWaalsContact O-CD1 3.25Å; C112-I125 WeakPolarHBondContact O-CD1 3.3Å
113T93.6Very high92.4Very high18 Ų1863.4 Ų63.411%0.1133%0.325CS..SBendtrans-131.5155177.952.90000113.1P34 D79 T107 V111 V115 C120P34-T113 HydrophobicContact CB-CG2 3.99Å; D79-T113 PolarHBondContact OD2-N 3.32Å; D79-T113 PolarHBondContact OD2-OG1 3.07Å; T107-T113 WeakPolarHBondContact CB-OG1 3.32Å; T107-T113 WeakPolarHBondContact CG2-OG1 3.47Å; V111-T113 WeakPolarHBondContact O-CG2 3.28Å; V111-T113 PolarHBondContact O-N 3.32Å; T113-V115 HydrophobicContact CG2-CG2 4.37Å; T113-C120 PolarHBondContact N-SG 3.05Å; T113-C120 VanDerWaalsContact N-SG 3.42Å
114P92.1Very high91.5Very high77 Ų7765.1 Ų65.150%0.533%0.33SS..SBendcis-62143.7-10.3-2133.7000112.5D116 S117 C120P114-D116 VanDerWaalsContact CB-OD1 3.26Å; P114-D116 WeakPolarHBondContact CB-OD1 3.5Å; P114-D116 PolarHBondContact O-N 3.05Å; P114-D116 VanDerWaalsContact O-N 3.14Å; P114-S117 WeakPolarHBondContact O-CB 3.26Å; P114-S117 PolarHBondContact O-N 3.24Å; P114-S117 PolarHBondContact O-OG 3.41Å; P114-C120 VanDerWaalsContact O-CB 3.3Å; P114-C120 WeakPolarHBondContact O-CB 3.35Å; P114-C120 PolarHBondContact O-SG 2.73Å; P114-C120 VanDerWaalsContact O-SG 3.35Å
115V91Very high91Very high39 Ų3960.7 Ų60.724%0.23631%0.312CS..THydrogen-bonded Turntrans-59.5-29.4-174.9176.10000112.6P34 T113 I125 C126P34-V115 HydrophobicContact CB-CG2 4.03Å; T113-V115 HydrophobicContact CG2-CG2 4.37Å; V115-I125 HydrophobicContact CB-CD1 4.46Å; V115-I125 HydrophobicContact CG1-CB 3.92Å; V115-I125 HydrophobicContact CG1-CD1 4.13Å; V115-I125 HydrophobicContact CG1-CG2 4.28Å; V115-I125 HydrophobicContact CG2-CB 4.34Å; V115-I125 HydrophobicContact CG2-CD1 4.31Å; V115-I125 HydrophobicContact CG2-CG2 3.83Å; V115-C126 HydrophobicContact CG1-CB 4.28Å
116D89.5Confident90.5Very high136 Ų13656.5 Ų56.573%0.72729%0.293SS*.THydrogen-bonded Turntrans-90.5-0.4179.764.4-34.4000114.2P114P114-D116 VanDerWaalsContact CB-OD1 3.26Å; P114-D116 WeakPolarHBondContact CB-OD1 3.5Å; P114-D116 PolarHBondContact O-N 3.05Å; P114-D116 VanDerWaalsContact O-N 3.14Å
117S91Very high89.6Confident31 Ų3162.7 Ų62.722%0.21732%0.319CS..SBendtrans-64.9158.717973.90000112.5P114 V119 C120 K121P114-S117 WeakPolarHBondContact O-CB 3.26Å; P114-S117 PolarHBondContact O-N 3.24Å; P114-S117 PolarHBondContact O-OG 3.41Å; S117-V119 PolarHBondContact O-N 2.64Å; S117-V119 VanDerWaalsContact O-N 3.16Å; S117-C120 PolarHBondContact O-N 3.14Å; S117-C120 VanDerWaalsContact O-N 3.17Å; S117-C120 WeakPolarHBondContact OG-CB 3.41Å; S117-C120 PolarHBondContact OG-N 3.42Å; S117-C120 VanDerWaalsContact OG-N 3.1Å; S117-C120 PolarHBondContact OG-SG 2.84Å; S117-K121 VanDerWaalsContact O-CB 3.23Å; S117-K121 WeakPolarHBondContact O-CB 3.43Å; S117-K121 WeakPolarHBondContact O-CG 3.42Å; S117-K121 PolarHBondContact O-N 3.11Å
118E91.2Very high87.7Confident114 Ų11466.9 Ų66.953%0.53335%0.345SS..THydrogen-bonded Turntrans-56.6-33176.5-174.959.5-142.900112.6K121 R122E118-K121 WeakPolarHBondContact OE1-CE 3.18Å; E118-K121 IonicContact OE1-NZ 3.74Å; E118-K121 PolarHBondContact OE1-NZ 2.89Å; E118-K121 VanDerWaalsContact OE2-CE 3.22Å; E118-K121 WeakPolarHBondContact OE2-CE 3.42Å; E118-K121 IonicContact OE2-NZ 2.72Å; E118-K121 PolarHBondContact OE2-NZ 3.39Å; E118-R122 IonicContact OE1-NH2 2.57Å
119V90.7Very high85.3Confident83 Ų8374.3 Ų74.350%0.50339%0.385SS..THydrogen-bonded Turntrans-72.7-46.2179.4-175.60000110.3S117S117-V119 PolarHBondContact O-N 2.64Å; S117-V119 VanDerWaalsContact O-N 3.16Å
120C92.6Very high83Confident0 Ų080.7 Ų80.70%042%0.417CS..THydrogen-bonded Turntrans-92.3-21-171.4-50.10000114.6C112 T113 P114 S117 R122 Q123 I125C112-C120 HydrophobicContact CB-CB 3.82Å; C112-C120 WeakPolarHBondContact CB-SG 3.04Å; C112-C120 PolarHBondContact O-SG 3.34Å; C112-C120 VanDerWaalsContact O-SG 3.39Å; C112-C120 WeakPolarHBondContact SG-CA 3.33Å; C112-C120 WeakPolarHBondContact SG-CB 3.04Å; C112-C120 CovalentContact SG-SG 2.03Å; C112-C120 PolarHBondContact SG-SG 2.95Å; T113-C120 PolarHBondContact N-SG 3.05Å; T113-C120 VanDerWaalsContact N-SG 3.42Å; P114-C120 VanDerWaalsContact O-CB 3.3Å; P114-C120 WeakPolarHBondContact O-CB 3.35Å; P114-C120 PolarHBondContact O-SG 2.73Å; P114-C120 VanDerWaalsContact O-SG 3.35Å; S117-C120 PolarHBondContact O-N 3.14Å; S117-C120 VanDerWaalsContact O-N 3.17Å; S117-C120 WeakPolarHBondContact OG-CB 3.41Å; S117-C120 PolarHBondContact OG-N 3.42Å; S117-C120 VanDerWaalsContact OG-N 3.1Å; S117-C120 PolarHBondContact OG-SG 2.84Å; C120-R122 PolarHBondContact O-N 3.42Å; C120-Q123 WeakPolarHBondContact O-CA 3.14Å; C120-Q123 VanDerWaalsContact O-CB 3.32Å; C120-Q123 WeakPolarHBondContact O-CB 3.31Å; C120-Q123 PolarHBondContact O-N 2.98Å; C120-I125 HydrophobicContact CB-CD1 3.88Å
121K86.6Confident80.6Confident110 Ų11085.3 Ų85.348%0.47845%0.445SS..THydrogen-bonded Turntrans-57.9-20.2-173.869.2179.4-173.1-176.70115.2S117 E118S117-K121 VanDerWaalsContact O-CB 3.23Å; S117-K121 WeakPolarHBondContact O-CB 3.43Å; S117-K121 WeakPolarHBondContact O-CG 3.42Å; S117-K121 PolarHBondContact O-N 3.11Å; E118-K121 WeakPolarHBondContact OE1-CE 3.18Å; E118-K121 IonicContact OE1-NZ 3.74Å; E118-K121 PolarHBondContact OE1-NZ 2.89Å; E118-K121 VanDerWaalsContact OE2-CE 3.22Å; E118-K121 WeakPolarHBondContact OE2-CE 3.42Å; E118-K121 IonicContact OE2-NZ 2.72Å; E118-K121 PolarHBondContact OE2-NZ 3.39Å
122R82.3Confident78.2Confident201 Ų20190.8 Ų90.876%0.75848%0.479SS*.THydrogen-bonded Turntrans-85.3-16.1177.2-58.4-174.9-161.1155.78.9112.5E118 C120E118-R122 IonicContact OE1-NH2 2.57Å; C120-R122 PolarHBondContact O-N 3.42Å
123Q81.6Confident75.8Confident86 Ų8697.2 Ų97.240%0.40251%0.509SS..SBendtrans-86127.4176.1-53.8-174.25.400108.5C120 I125C120-Q123 WeakPolarHBondContact O-CA 3.14Å; C120-Q123 VanDerWaalsContact O-CB 3.32Å; C120-Q123 WeakPolarHBondContact O-CB 3.31Å; C120-Q123 PolarHBondContact O-N 2.98Å; Q123-I125 HydrophobicContact CB-CD1 3.85Å; Q123-I125 HydrophobicContact CB-CG1 3.77Å; Q123-I125 PolarHBondContact O-N 3.03Å
124I78.1Confident74Confident121 Ų121101.3 Ų101.362%0.62154%0.537SS*.  trans-77.383174.2-59.1177.2000107.7K127I124-K127 HydrophobicContact CG2-CB 4.1Å; I124-K127 HydrophobicContact CG2-CD 3.61Å; I124-K127 HydrophobicContact CG2-CG 3.79Å
125I83.9Confident71.9Confident36 Ų3699.3 Ų99.319%0.18553%0.531CS..  trans-90.3-58.4-178.3-61.9156.5000109.9V111 C112 V115 C120 Q123V111-I125 HydrophobicContact CG1-CB 4.44Å; V111-I125 HydrophobicContact CG1-CG1 4.34Å; V111-I125 HydrophobicContact CG1-CG2 3.28Å; C112-I125 HydrophobicContact CB-CD1 4.14Å; C112-I125 VanDerWaalsContact O-CD1 3.25Å; C112-I125 WeakPolarHBondContact O-CD1 3.3Å; V115-I125 HydrophobicContact CB-CD1 4.46Å; V115-I125 HydrophobicContact CG1-CB 3.92Å; V115-I125 HydrophobicContact CG1-CD1 4.13Å; V115-I125 HydrophobicContact CG1-CG2 4.28Å; V115-I125 HydrophobicContact CG2-CB 4.34Å; V115-I125 HydrophobicContact CG2-CD1 4.31Å; V115-I125 HydrophobicContact CG2-CG2 3.83Å; C120-I125 HydrophobicContact CB-CD1 3.88Å; Q123-I125 HydrophobicContact CB-CD1 3.85Å; Q123-I125 HydrophobicContact CB-CG1 3.77Å; Q123-I125 PolarHBondContact O-N 3.03Å
126C83.1Confident70Confident50 Ų50106.3 Ų106.334%0.33856%0.558SS.*SBendtrans-110.4101.1179.5-560000110.2C35 V115C35-C126 WeakPolarHBondContact CA-SG 3.48Å; C35-C126 HydrophobicContact CB-CB 3.75Å; C35-C126 WeakPolarHBondContact CB-SG 3.22Å; C35-C126 WeakPolarHBondContact SG-CA 3.21Å; C35-C126 WeakPolarHBondContact SG-CB 3.01Å; C35-C126 CovalentContact SG-SG 2.04Å; C35-C126 PolarHBondContact SG-SG 2.82Å; V115-C126 HydrophobicContact CG1-CB 4.28Å
127K75.8Confident68.2Low145 Ų145103.4 Ų103.463%0.6355%0.546SS*.  trans-131.5133.2164.2-79.4-168.6-173176.10111.6I124I124-K127 HydrophobicContact CG2-CB 4.1Å; I124-K127 HydrophobicContact CG2-CD 3.61Å; I124-K127 HydrophobicContact CG2-CG 3.79Å
128T57.8Low66.6Low128 Ų128108.6 Ų108.679%0.78557%0.567SS**SBendtrans-75.3134.9174.346.80000110.9
129N46.5Very low64.8Low159 Ų159109.7 Ų109.785%0.8557%0.57SS**  trans80.341.5169.9-50.7-31.6000118.1
130I49.5Very low63.6Low133 Ų133108.2 Ų108.268%0.68256%0.563SS**SBendtrans-92.7128.4150.1-59.7177.1000106.2T132I130-T132 PolarHBondContact O-N 3.26Å
131P45.3Very low62.4Low107 Ų107112.5 Ų112.570%0.69559%0.59SS**  trans-54116.8177-20.629.8000108.6H133P131-H133 PolarHBondContact O-N 3.16Å
132T45.6Very low62Low133 Ų133109.1 Ų109.182%0.81659%0.586SS**  trans-64.973.5169.647.80000108.4I130I130-T132 PolarHBondContact O-N 3.26Å
133H44.8Very low62.1Low134 Ų134104 Ų10462%0.6257%0.572SS**  trans-137.771.7166-81.1-68.4000107.6P131 G135P131-H133 PolarHBondContact O-N 3.16Å; H133-G135 VanDerWaalsContact CA-N 3.28Å; H133-G135 PolarHBondContact O-N 3.49Å
134C54.2Low62Low105 Ų105104.3 Ų104.371%0.70958%0.577SS**  -72.364.2127.6-167.70000106F136C134-F136 PolarHBondContact O-N 3.32Å
135G48.9Very low62.3Low35 Ų35102.3 Ų102.336%0.36157%0.57SS.*  trans-70.694.5175.900000104.6H133 T137H133-G135 VanDerWaalsContact CA-N 3.28Å; H133-G135 PolarHBondContact O-N 3.49Å; G135-T137 WeakPolarHBondContact O-CA 3.36Å; G135-T137 PolarHBondContact O-N 3.28Å
136F50.8Low62.5Low186 Ų186106.9 Ų106.982%0.81659%0.589SS**  trans-45.2106.5138-160.2-95.2000103.9C134 Q138C134-F136 PolarHBondContact O-N 3.32Å; F136-Q138 PolarHBondContact O-N 3.24Å
137T52Low62.7Low75 Ų75108.7 Ų108.746%0.4659%0.594SS.*  trans-58.9119.8-159.448.10000106.4G135 F139 S140G135-T137 WeakPolarHBondContact O-CA 3.36Å; G135-T137 PolarHBondContact O-N 3.28Å; T137-F139 HydrophobicContact CG2-CD2 3.85Å; T137-F139 PolarHBondContact O-N 3.41Å; T137-S140 WeakPolarHBondContact O-CB 3.45Å; T137-S140 PolarHBondContact O-N 3.23Å
138Q56.5Low63.3Low140 Ų140105 Ų10565%0.65458%0.584SS**THydrogen-bonded Turntrans-51-17.216247.6-175.6-35.400111.1F136 S140 T141F136-Q138 PolarHBondContact O-N 3.24Å; Q138-S140 PolarHBondContact O-N 3.36Å; Q138-T141 PolarHBondContact O-OG1 3.5Å
139F54.1Low64.9Low136 Ų136103.7 Ų103.760%0.59657%0.572SS**Hα-helixtrans-57.5-25.8164.5-58.6-69.5000114.1T137 T141 G142 I143T137-F139 HydrophobicContact CG2-CD2 3.85Å; T137-F139 PolarHBondContact O-N 3.41Å; F139-T141 PolarHBondContact O-N 2.84Å; F139-G142 PolarHBondContact O-N 3.17Å; F139-I143 HydrophobicContact CB-CD1 3.83Å; F139-I143 HydrophobicContact CB-CG1 4.39Å; F139-I143 WeakPolarHBondContact O-CB 3.32Å; F139-I143 WeakPolarHBondContact O-CG1 3.5Å; F139-I143 PolarHBondContact O-N 3.4Å
140S64.8Low67.1Low53 Ų5399.4 Ų99.437%0.37155%0.548SS..Hα-helixtrans-59.6-44.6-179.3-175.30000111.6T137 Q138 L144T137-S140 WeakPolarHBondContact O-CB 3.45Å; T137-S140 PolarHBondContact O-N 3.23Å; Q138-S140 PolarHBondContact O-N 3.36Å; S140-L144 WeakPolarHBondContact O-CB 3.03Å; S140-L144 PolarHBondContact O-N 2.84Å
141T69.2Low69Low90 Ų9098.8 Ų98.855%0.55254%0.544SS*.Hα-helixtrans-75.5-40.3179.660.90000111.9Q138 F139 L144 T145Q138-T141 PolarHBondContact O-OG1 3.5Å; F139-T141 PolarHBondContact O-N 2.84Å; T141-L144 PolarHBondContact O-N 3.41Å; T141-T145 WeakPolarHBondContact O-CB 3.5Å; T141-T145 VanDerWaalsContact O-CG2 3.22Å; T141-T145 WeakPolarHBondContact O-CG2 3.36Å; T141-T145 PolarHBondContact O-N 2.95Å; T141-T145 PolarHBondContact O-OG1 2.9Å
142G78.1Confident71.2Confident39 Ų3996.3 Ų96.340%0.40253%0.526SS..Hα-helixtrans-64.9-44.4177.500000112.6F139 T145 F146F139-G142 PolarHBondContact O-N 3.17Å; G142-T145 WeakPolarHBondContact CA-OG1 3.17Å; G142-T145 PolarHBondContact O-OG1 3.32Å; G142-F146 WeakPolarHBondContact O-CB 3.32Å; G142-F146 PolarHBondContact O-N 3.3Å
143I83.2Confident73.5Confident92 Ų9294.3 Ų94.347%0.47251%0.51SS..Hα-helixtrans-67.9-44176.5-66.3169.5000109.7F139 T145 F146 L147F139-I143 HydrophobicContact CB-CD1 3.83Å; F139-I143 HydrophobicContact CB-CG1 4.39Å; F139-I143 WeakPolarHBondContact O-CB 3.32Å; F139-I143 WeakPolarHBondContact O-CG1 3.5Å; F139-I143 PolarHBondContact O-N 3.4Å; I143-T145 PolarHBondContact O-N 2.82Å; I143-F146 PolarHBondContact O-N 2.87Å; I143-L147 HydrophobicContact CG2-CD1 3.68Å; I143-L147 HydrophobicContact CG2-CG 4.06Å; I143-L147 WeakPolarHBondContact O-CB 3.18Å; I143-L147 VanDerWaalsContact O-CG 3.23Å; I143-L147 WeakPolarHBondContact O-CG 3.4Å; I143-L147 PolarHBondContact O-N 3.48Å
144L80.6Confident75.7Confident94 Ų9492.2 Ų92.249%0.49250%0.503SS..Hα-helixtrans-62.4-43.7178.1-175.267.2000111.9S140 T141 L147 T148S140-L144 WeakPolarHBondContact O-CB 3.03Å; S140-L144 PolarHBondContact O-N 2.84Å; T141-L144 PolarHBondContact O-N 3.41Å; L144-L147 PolarHBondContact O-N 3.45Å; L144-T148 HydrophobicContact CD1-CG2 4.41Å; L144-T148 HydrophobicContact CG-CG2 4.47Å; L144-T148 WeakPolarHBondContact O-CB 3.16Å; L144-T148 WeakPolarHBondContact O-CG2 3.24Å; L144-T148 PolarHBondContact O-N 3.42Å; L144-T148 PolarHBondContact O-OG1 2.96Å
145T83.6Confident77.5Confident79 Ų7989.7 Ų89.749%0.48549%0.485SS..Hα-helixtrans-65-41.5176.451.60000111.6T141 G142 I143 T148 I149T141-T145 WeakPolarHBondContact O-CB 3.5Å; T141-T145 VanDerWaalsContact O-CG2 3.22Å; T141-T145 WeakPolarHBondContact O-CG2 3.36Å; T141-T145 PolarHBondContact O-N 2.95Å; T141-T145 PolarHBondContact O-OG1 2.9Å; G142-T145 WeakPolarHBondContact CA-OG1 3.17Å; G142-T145 PolarHBondContact O-OG1 3.32Å; I143-T145 PolarHBondContact O-N 2.82Å; T145-T148 VanDerWaalsContact CA-OG1 3.32Å; T145-T148 WeakPolarHBondContact CA-OG1 3.48Å; T145-T148 PolarHBondContact O-OG1 2.93Å; T145-I149 WeakPolarHBondContact O-CB 3.23Å; T145-I149 VanDerWaalsContact O-CG1 3.24Å; T145-I149 WeakPolarHBondContact O-CG1 3.33Å; T145-I149 PolarHBondContact O-N 2.69Å
146F88.3Confident79.4Confident132 Ų13292 Ų9258%0.57949%0.488SS*.Hα-helixtrans-62.6-47174.1178-97.9000112.6G142 I143 T148 I149 L150G142-F146 WeakPolarHBondContact O-CB 3.32Å; G142-F146 PolarHBondContact O-N 3.3Å; I143-F146 PolarHBondContact O-N 2.87Å; F146-T148 PolarHBondContact O-N 3Å; F146-I149 PolarHBondContact O-N 3.38Å; F146-L150 HydrophobicContact CE1-CD2 4.22Å; F146-L150 VanDerWaalsContact O-CB 3.3Å; F146-L150 WeakPolarHBondContact O-CB 3.27Å; F146-L150 PolarHBondContact O-N 3.15Å
147L87.5Confident81.2Confident87 Ų8788.3 Ų88.346%0.45548%0.476SS..Hα-helixtrans-65.4-38.7179.5-70.3177.3000111.9I143 L144 L150 M151I143-L147 HydrophobicContact CG2-CD1 3.68Å; I143-L147 HydrophobicContact CG2-CG 4.06Å; I143-L147 WeakPolarHBondContact O-CB 3.18Å; I143-L147 VanDerWaalsContact O-CG 3.23Å; I143-L147 WeakPolarHBondContact O-CG 3.4Å; I143-L147 PolarHBondContact O-N 3.48Å; L144-L147 PolarHBondContact O-N 3.45Å; L147-L150 PolarHBondContact O-N 2.8Å; L147-M151 WeakPolarHBondContact O-CB 3.45Å; L147-M151 WeakPolarHBondContact O-CG 3.37Å; L147-M151 PolarHBondContact O-N 2.92Å
148T88.5Confident82.9Confident67 Ų6791.8 Ų91.841%0.41149%0.485SS..Hα-helixtrans-65.4-45.7175.252.30000111.5L144 T145 F146 L150 M151 V152L144-T148 HydrophobicContact CD1-CG2 4.41Å; L144-T148 HydrophobicContact CG-CG2 4.47Å; L144-T148 WeakPolarHBondContact O-CB 3.16Å; L144-T148 WeakPolarHBondContact O-CG2 3.24Å; L144-T148 PolarHBondContact O-N 3.42Å; L144-T148 PolarHBondContact O-OG1 2.96Å; T145-T148 VanDerWaalsContact CA-OG1 3.32Å; T145-T148 WeakPolarHBondContact CA-OG1 3.48Å; T145-T148 PolarHBondContact O-OG1 2.93Å; F146-T148 PolarHBondContact O-N 3Å; T148-L150 VanDerWaalsContact C-N 3.35Å; T148-L150 PolarHBondContact O-N 3.39Å; T148-M151 PolarHBondContact O-N 3.27Å; T148-V152 WeakPolarHBondContact O-CG2 3.37Å; T148-V152 PolarHBondContact O-N 3.4Å
149I90.9Very high84.3Confident102 Ų10291 Ų9152%0.52348%0.479SS..Hα-helixtrans-60.3-45.4174.7-68.1167.7000110.6T145 F146 M151 V152 L153T145-I149 WeakPolarHBondContact O-CB 3.23Å; T145-I149 VanDerWaalsContact O-CG1 3.24Å; T145-I149 WeakPolarHBondContact O-CG1 3.33Å; T145-I149 PolarHBondContact O-N 2.69Å; F146-I149 PolarHBondContact O-N 3.38Å; I149-M151 PolarHBondContact O-N 3.46Å; I149-V152 PolarHBondContact O-N 3.33Å; I149-L153 HydrophobicContact CG2-CD1 3.9Å; I149-L153 HydrophobicContact CG2-CG 4.28Å; I149-L153 WeakPolarHBondContact O-CB 3.44Å; I149-L153 WeakPolarHBondContact O-CG 3.32Å; I149-L153 PolarHBondContact O-N 2.86Å
150L92.3Very high85.7Confident68 Ų6890.4 Ų90.436%0.35648%0.481SS..Hα-helixtrans-60.2-46.6177.9-179.963000111.5F146 L147 T148 V152 L153 L154F146-L150 HydrophobicContact CE1-CD2 4.22Å; F146-L150 VanDerWaalsContact O-CB 3.3Å; F146-L150 WeakPolarHBondContact O-CB 3.27Å; F146-L150 PolarHBondContact O-N 3.15Å; L147-L150 PolarHBondContact O-N 2.8Å; T148-L150 VanDerWaalsContact C-N 3.35Å; T148-L150 PolarHBondContact O-N 3.39Å; L150-V152 PolarHBondContact O-N 2.87Å; L150-L153 PolarHBondContact O-N 3.42Å; L150-L154 HydrophobicContact CD1-CD1 4.26Å; L150-L154 HydrophobicContact CD1-CG 4.26Å; L150-L154 HydrophobicContact CG-CD1 4.09Å; L150-L154 HydrophobicContact CG-CG 4.47Å; L150-L154 WeakPolarHBondContact O-CB 3.49Å; L150-L154 VanDerWaalsContact O-CG 3.26Å; L150-L154 WeakPolarHBondContact O-CG 3.15Å; L150-L154 PolarHBondContact O-N 2.87Å
151M89.8Confident86.6Confident121 Ų12191.9 Ų91.960%0.59649%0.492SS*.Hα-helixtrans-60.4-43.8176.4-74.7-64.6-69.300111.6L147 T148 I149 L154 T155L147-M151 WeakPolarHBondContact O-CB 3.45Å; L147-M151 WeakPolarHBondContact O-CG 3.37Å; L147-M151 PolarHBondContact O-N 2.92Å; T148-M151 PolarHBondContact O-N 3.27Å; I149-M151 PolarHBondContact O-N 3.46Å; M151-L154 PolarHBondContact O-N 2.93Å; M151-T155 VanDerWaalsContact O-CG2 3.27Å; M151-T155 WeakPolarHBondContact O-CG2 3.45Å; M151-T155 PolarHBondContact O-N 2.94Å; M151-T155 PolarHBondContact O-OG1 2.85Å
152V91.5Very high87.3Confident54 Ų5490.6 Ų90.633%0.32748%0.481SS..Hα-helixtrans-61.8-47.3175.7172.40000110.9I7 T148 I149 L150 L154 T155 I156I7-V152 HydrophobicContact CD1-CG2 4.38Å; T148-V152 WeakPolarHBondContact O-CG2 3.37Å; T148-V152 PolarHBondContact O-N 3.4Å; I149-V152 PolarHBondContact O-N 3.33Å; L150-V152 PolarHBondContact O-N 2.87Å; V152-L154 PolarHBondContact O-N 3.49Å; V152-T155 WeakPolarHBondContact CA-OG1 3.37Å; V152-T155 PolarHBondContact O-N 3.46Å; V152-T155 VanDerWaalsContact O-N 3.15Å; V152-T155 PolarHBondContact O-OG1 3.18Å; V152-I156 HydrophobicContact CG1-CD1 3.84Å; V152-I156 HydrophobicContact CG1-CG1 4.44Å; V152-I156 WeakPolarHBondContact O-CG1 3.21Å; V152-I156 PolarHBondContact O-N 3.45Å
153L93.3Very high87.4Confident92 Ų9290.7 Ų90.748%0.48247%0.474SS..Hα-helixtrans-60.2-43.8177.7-72.1173.5000112.2I149 L150 T155 I156 L157I149-L153 HydrophobicContact CG2-CD1 3.9Å; I149-L153 HydrophobicContact CG2-CG 4.28Å; I149-L153 WeakPolarHBondContact O-CB 3.44Å; I149-L153 WeakPolarHBondContact O-CG 3.32Å; I149-L153 PolarHBondContact O-N 2.86Å; L150-L153 PolarHBondContact O-N 3.42Å; L153-T155 VanDerWaalsContact C-N 3.32Å; L153-T155 PolarHBondContact O-N 3.36Å; L153-I156 PolarHBondContact O-N 2.93Å; L153-L157 WeakPolarHBondContact O-CB 3.26Å; L153-L157 WeakPolarHBondContact O-CG 3.35Å; L153-L157 PolarHBondContact O-N 3.38Å
154L92.7Very high87.4Confident90 Ų9088.2 Ų88.247%0.47146%0.46SS..Hα-helixtrans-64-36.7176.2-68.9175.4000111.9L150 M151 V152 L157 K158L150-L154 HydrophobicContact CD1-CD1 4.26Å; L150-L154 HydrophobicContact CD1-CG 4.26Å; L150-L154 HydrophobicContact CG-CD1 4.09Å; L150-L154 HydrophobicContact CG-CG 4.47Å; L150-L154 WeakPolarHBondContact O-CB 3.49Å; L150-L154 VanDerWaalsContact O-CG 3.26Å; L150-L154 WeakPolarHBondContact O-CG 3.15Å; L150-L154 PolarHBondContact O-N 2.87Å; M151-L154 PolarHBondContact O-N 2.93Å; V152-L154 PolarHBondContact O-N 3.49Å; L154-L157 HydrophobicContact CD2-CD1 4.4Å; L154-K158 WeakPolarHBondContact O-CB 3.3Å; L154-K158 PolarHBondContact O-N 3.1Å
155T90.5Very high87.5Confident52 Ų5285.7 Ų85.732%0.31945%0.447SS..Hα-helixtrans-68.5-38.6174.461.60000112.7M151 V152 L153 K158 F159M151-T155 VanDerWaalsContact O-CG2 3.27Å; M151-T155 WeakPolarHBondContact O-CG2 3.45Å; M151-T155 PolarHBondContact O-N 2.94Å; M151-T155 PolarHBondContact O-OG1 2.85Å; V152-T155 WeakPolarHBondContact CA-OG1 3.37Å; V152-T155 PolarHBondContact O-N 3.46Å; V152-T155 VanDerWaalsContact O-N 3.15Å; V152-T155 PolarHBondContact O-OG1 3.18Å; L153-T155 VanDerWaalsContact C-N 3.32Å; L153-T155 PolarHBondContact O-N 3.36Å; T155-K158 PolarHBondContact O-N 3.41Å; T155-F159 WeakPolarHBondContact O-CB 3.45Å; T155-F159 PolarHBondContact O-N 2.95Å
156I89.5Confident87.5Confident83 Ų8386.7 Ų86.743%0.42645%0.445SS..Hα-helixtrans-65-46.1174.8-67.8167.9000110.1V152 L153 K158 F159 I160V152-I156 HydrophobicContact CG1-CD1 3.84Å; V152-I156 HydrophobicContact CG1-CG1 4.44Å; V152-I156 WeakPolarHBondContact O-CG1 3.21Å; V152-I156 PolarHBondContact O-N 3.45Å; L153-I156 PolarHBondContact O-N 2.93Å; I156-K158 VanDerWaalsContact C-N 3.33Å; I156-K158 PolarHBondContact O-N 3.42Å; I156-F159 WeakPolarHBondContact O-CB 3.37Å; I156-F159 PolarHBondContact O-N 3.28Å; I156-F159 VanDerWaalsContact O-N 3.1Å; I156-I160 HydrophobicContact CG2-CD1 3.65Å; I156-I160 HydrophobicContact CG2-CG1 4.29Å; I156-I160 WeakPolarHBondContact O-CG1 3.36Å; I156-I160 PolarHBondContact O-N 3.3Å
157L89.1Confident87.1Confident109 Ų10982.9 Ų82.957%0.57143%0.427SS*.Hα-helixtrans-57.4-46.3175.4-77.4163.7000111.2L153 L154 F159 I160 S161L153-L157 WeakPolarHBondContact O-CB 3.26Å; L153-L157 WeakPolarHBondContact O-CG 3.35Å; L153-L157 PolarHBondContact O-N 3.38Å; L154-L157 HydrophobicContact CD2-CD1 4.4Å; L157-F159 VanDerWaalsContact C-N 3.28Å; L157-F159 PolarHBondContact O-N 3.45Å; L157-I160 PolarHBondContact O-N 2.87Å; L157-S161 VanDerWaalsContact O-CB 3.3Å; L157-S161 WeakPolarHBondContact O-CB 3.37Å; L157-S161 PolarHBondContact O-N 3.02Å; L157-S161 PolarHBondContact O-OG 3.38Å
158K87.1Confident86.9Confident148 Ų14884.2 Ų84.264%0.64343%0.426SS*.Hα-helixtrans-63.2-33.3176.2-174.2171.1-178.9172.30112.9L154 T155 I156 S161 N162L154-K158 WeakPolarHBondContact O-CB 3.3Å; L154-K158 PolarHBondContact O-N 3.1Å; T155-K158 PolarHBondContact O-N 3.41Å; I156-K158 VanDerWaalsContact C-N 3.33Å; I156-K158 PolarHBondContact O-N 3.42Å; K158-S161 WeakPolarHBondContact CA-OG 2.84Å; K158-S161 PolarHBondContact O-OG 3.06Å; K158-S161 VanDerWaalsContact O-OG 3.14Å; K158-N162 PolarHBondContact O-N 3.08Å
159F84.9Confident86.7Confident122 Ų12291.1 Ų91.154%0.53545%0.446SS..Hα-helixtrans-72.7-44.6176.9-171.9-97.5000111.6T155 I156 L157 S161 N162 L165T155-F159 WeakPolarHBondContact O-CB 3.45Å; T155-F159 PolarHBondContact O-N 2.95Å; I156-F159 WeakPolarHBondContact O-CB 3.37Å; I156-F159 PolarHBondContact O-N 3.28Å; I156-F159 VanDerWaalsContact O-N 3.1Å; L157-F159 VanDerWaalsContact C-N 3.28Å; L157-F159 PolarHBondContact O-N 3.45Å; F159-S161 VanDerWaalsContact C-N 3.34Å; F159-N162 WeakPolarHBondContact O-CB 3.44Å; F159-N162 PolarHBondContact O-N 2.89Å; F159-L165 HydrophobicContact CD1-CD1 3.99Å; F159-L165 HydrophobicContact CD2-CD1 3.56Å; F159-L165 HydrophobicContact CE1-CD1 3.71Å; F159-L165 HydrophobicContact CE2-CD1 3.25Å; F159-L165 HydrophobicContact CG-CD1 3.93Å; F159-L165 HydrophobicContact CZ-CD1 3.34Å; F159-L165 HydrophobicContact CZ-CD2 4.49Å
160I84.9Confident86.4Confident125 Ų12591.7 Ų91.764%0.64145%0.447SS*.Hα-helixtrans-67.2-36.3176.5-64.7169000111I156 L157 N162I156-I160 HydrophobicContact CG2-CD1 3.65Å; I156-I160 HydrophobicContact CG2-CG1 4.29Å; I156-I160 WeakPolarHBondContact O-CG1 3.36Å; I156-I160 PolarHBondContact O-N 3.3Å; L157-I160 PolarHBondContact O-N 2.87Å; I160-N162 PolarHBondContact O-N 2.89Å
161S83.5Confident86Confident84 Ų8492.8 Ų92.859%0.58745%0.45SS*.THydrogen-bonded Turntrans-74.5-0.4175.773.40000113.6L157 K158 F159 T163L157-S161 VanDerWaalsContact O-CB 3.3Å; L157-S161 WeakPolarHBondContact O-CB 3.37Å; L157-S161 PolarHBondContact O-N 3.02Å; L157-S161 PolarHBondContact O-OG 3.38Å; K158-S161 WeakPolarHBondContact CA-OG 2.84Å; K158-S161 PolarHBondContact O-OG 3.06Å; K158-S161 VanDerWaalsContact O-OG 3.14Å; F159-S161 VanDerWaalsContact C-N 3.34Å; S161-T163 PolarHBondContact O-N 3.1Å
162N83.5Confident85.9Confident63 Ų6390 Ų9034%0.33745%0.451SS..  trans-72.2115.1179.1-174.6-53.8000109.9K158 F159 I160 E164 L165 K166K158-N162 PolarHBondContact O-N 3.08Å; F159-N162 WeakPolarHBondContact O-CB 3.44Å; F159-N162 PolarHBondContact O-N 2.89Å; I160-N162 PolarHBondContact O-N 2.89Å; N162-E164 VanDerWaalsContact C-N 3.3Å; N162-E164 PolarHBondContact O-N 2.93Å; N162-E164 WeakPolarHBondContact OD1-CA 3.5Å; N162-E164 VanDerWaalsContact OD1-CB 3.24Å; N162-E164 WeakPolarHBondContact OD1-CB 3.45Å; N162-E164 PolarHBondContact OD1-N 2.93Å; N162-L165 HydrophobicContact CB-CB 4.07Å; N162-L165 HydrophobicContact CB-CD1 3.83Å; N162-L165 HydrophobicContact CB-CG 4Å; N162-L165 PolarHBondContact O-N 3.34Å; N162-L165 PolarHBondContact OD1-N 3.44Å; N162-K166 PolarHBondContact O-N 3.36Å
163T81.4Confident85.5Confident40 Ų4091.1 Ų91.125%0.24546%0.459CS..Hα-helixtrans-65.3-33.4-174.656.50000112.7S161 K166 Y167 L182 Y184S161-T163 PolarHBondContact O-N 3.1Å; T163-K166 PolarHBondContact O-N 3.29Å; T163-Y167 WeakPolarHBondContact O-CB 3.21Å; T163-Y167 PolarHBondContact O-N 3.39Å; T163-L182 WeakPolarHBondContact OG1-CD1 3.32Å; T163-Y184 WeakPolarHBondContact CG2-OH 3.24Å
164E83Confident85Confident40 Ų4093.1 Ų93.119%0.18746%0.46CS..Hα-helixtrans-69.2-41.3176.8-57-79.112500111.3N162 Y167 R168 W174 P175N162-E164 VanDerWaalsContact C-N 3.3Å; N162-E164 PolarHBondContact O-N 2.93Å; N162-E164 WeakPolarHBondContact OD1-CA 3.5Å; N162-E164 VanDerWaalsContact OD1-CB 3.24Å; N162-E164 WeakPolarHBondContact OD1-CB 3.45Å; N162-E164 PolarHBondContact OD1-N 2.93Å; E164-Y167 PolarHBondContact O-N 2.89Å; E164-R168 WeakPolarHBondContact O-CB 3.49Å; E164-R168 PolarHBondContact O-N 3.48Å; E164-W174 HydrophobicContact CB-CZ3 4.32Å; E164-P175 WeakPolarHBondContact OE1-CG 3.44Å; E164-P175 WeakPolarHBondContact OE2-CD 3Å; E164-P175 WeakPolarHBondContact OE2-CG 3.27Å
165L82.3Confident84.3Confident41 Ų4189.7 Ų89.722%0.21544%0.443CS..Hα-helixtrans-67.4-40.3175.6-70178.9000111.6F159 N162 R168 Y169 W174F159-L165 HydrophobicContact CD1-CD1 3.99Å; F159-L165 HydrophobicContact CD2-CD1 3.56Å; F159-L165 HydrophobicContact CE1-CD1 3.71Å; F159-L165 HydrophobicContact CE2-CD1 3.25Å; F159-L165 HydrophobicContact CG-CD1 3.93Å; F159-L165 HydrophobicContact CZ-CD1 3.34Å; F159-L165 HydrophobicContact CZ-CD2 4.49Å; N162-L165 HydrophobicContact CB-CB 4.07Å; N162-L165 HydrophobicContact CB-CD1 3.83Å; N162-L165 HydrophobicContact CB-CG 4Å; N162-L165 PolarHBondContact O-N 3.34Å; N162-L165 PolarHBondContact OD1-N 3.44Å; L165-R168 PolarHBondContact O-N 3.25Å; L165-Y169 PolarHBondContact O-N 3.24Å; L165-W174 HydrophobicContact CD2-CH2 3.88Å; L165-W174 HydrophobicContact CD2-CZ3 4.12Å
166K83.3Confident83.8Confident100 Ų10095.5 Ų95.544%0.43547%0.471SS..Hα-helixtrans-60-50.3173.4-176.1-179.7172.3-174.90111N162 T163 R168 Y169 E170N162-K166 PolarHBondContact O-N 3.36Å; T163-K166 PolarHBondContact O-N 3.29Å; K166-R168 VanDerWaalsContact C-N 3.29Å; K166-R168 PolarHBondContact O-N 3.24Å; K166-Y169 WeakPolarHBondContact O-CB 3.39Å; K166-Y169 PolarHBondContact O-N 3.42Å; K166-Y169 VanDerWaalsContact O-N 3.1Å; K166-E170 WeakPolarHBondContact CE-OE1 3.4Å; K166-E170 IonicContact NZ-OE1 3.78Å; K166-E170 PolarHBondContact O-N 3.14Å
167Y80.6Confident83.2Confident52 Ų5295.2 Ų95.220%0.20447%0.473CS..Hα-helixtrans-56.1-44.6176.3-175.8-87.5000111.6T163 E164 Y169 E170 H171 T173 P175 L182T163-Y167 WeakPolarHBondContact O-CB 3.21Å; T163-Y167 PolarHBondContact O-N 3.39Å; E164-Y167 PolarHBondContact O-N 2.89Å; Y167-Y169 VanDerWaalsContact C-N 3.35Å; Y167-Y169 PolarHBondContact O-N 2.84Å; Y167-E170 PolarHBondContact O-N 3.47Å; Y167-H171 AromaticContact CD2-CD2 3.46Å; Y167-H171 VanDerWaalsContact CD2-CD2 3.46Å; Y167-H171 WeakPolarHBondContact CD2-CD2 3.49Å; Y167-H171 AromaticContact CD2-NE2 3.9Å; Y167-H171 HydrophobicContact CE1-CB 4.13Å; Y167-H171 AromaticContact CE2-CD2 3.33Å; Y167-H171 WeakPolarHBondContact CE2-CD2 3.42Å; Y167-H171 AromaticContact CE2-NE2 3.63Å; Y167-H171 AromaticContact CG-CD2 3.86Å; Y167-H171 AromaticContact CZ-CD2 3.64Å; Y167-H171 WeakPolarHBondContact O-CB 3.3Å; Y167-H171 PolarHBondContact O-CD2 2.99Å; Y167-H171 PolarHBondContact O-N 2.94Å; Y167-T173 WeakPolarHBondContact CD1-O 3.33Å; Y167-P175 HydrophobicContact CD1-CB 3.71Å; Y167-P175 HydrophobicContact CD1-CG 4.09Å; Y167-P175 HydrophobicContact CE1-CB 3.82Å; Y167-P175 HydrophobicContact CG-CB 4.12Å; Y167-P175 HydrophobicContact CG-CG 4.44Å; Y167-L182 HydrophobicContact CD2-CD2 4.06Å; Y167-L182 HydrophobicContact CG-CD2 4.25Å
168R83.4Confident82Confident116 Ų11695 Ų9544%0.43848%0.479SS..Hα-helixtrans-63.1-38.2177-175.1177.9-177.1-163.8-1.8113.3E164 L165 K166 G172 T173 W174E164-R168 WeakPolarHBondContact O-CB 3.49Å; E164-R168 PolarHBondContact O-N 3.48Å; L165-R168 PolarHBondContact O-N 3.25Å; K166-R168 VanDerWaalsContact C-N 3.29Å; K166-R168 PolarHBondContact O-N 3.24Å; R168-G172 WeakPolarHBondContact O-CA 3.47Å; R168-G172 PolarHBondContact O-N 3.16Å; R168-T173 VanDerWaalsContact CA-O 3.27Å; R168-T173 WeakPolarHBondContact CA-O 3.46Å; R168-W174 HydrophobicContact CB-CE3 4.45Å
169Y83.1Confident80.9Confident211 Ų21190.5 Ų90.583%0.82747%0.466SS*.Hα-helixtrans-65.6-42176.2179.8-96.8000111.6L165 K166 Y167L165-Y169 PolarHBondContact O-N 3.24Å; K166-Y169 WeakPolarHBondContact O-CB 3.39Å; K166-Y169 PolarHBondContact O-N 3.42Å; K166-Y169 VanDerWaalsContact O-N 3.1Å; Y167-Y169 VanDerWaalsContact C-N 3.35Å; Y167-Y169 PolarHBondContact O-N 2.84Å
170E84.7Confident79.6Confident115 Ų11591 Ų9154%0.53748%0.482SS..Hα-helixtrans-74.5-37.8-178.1-69.9172.1170.800113K166 Y167K166-E170 WeakPolarHBondContact CE-OE1 3.4Å; K166-E170 IonicContact NZ-OE1 3.78Å; K166-E170 PolarHBondContact O-N 3.14Å; Y167-E170 PolarHBondContact O-N 3.47Å
171H84.3Confident78.6Confident91 Ų9188.4 Ų88.442%0.42147%0.474SS..Hα-helixtrans-111.6-4.6-172.6-61.7-76000115Y167 T173Y167-H171 AromaticContact CD2-CD2 3.46Å; Y167-H171 VanDerWaalsContact CD2-CD2 3.46Å; Y167-H171 WeakPolarHBondContact CD2-CD2 3.49Å; Y167-H171 AromaticContact CD2-NE2 3.9Å; Y167-H171 HydrophobicContact CE1-CB 4.13Å; Y167-H171 AromaticContact CE2-CD2 3.33Å; Y167-H171 WeakPolarHBondContact CE2-CD2 3.42Å; Y167-H171 AromaticContact CE2-NE2 3.63Å; Y167-H171 AromaticContact CG-CD2 3.86Å; Y167-H171 AromaticContact CZ-CD2 3.64Å; Y167-H171 WeakPolarHBondContact O-CB 3.3Å; Y167-H171 PolarHBondContact O-CD2 2.99Å; Y167-H171 PolarHBondContact O-N 2.94Å; H171-T173 PolarHBondContact O-N 3.03Å; H171-T173 VanDerWaalsContact O-N 3.08Å
172G86.4Confident77.5Confident61 Ų6185 Ų8563%0.62945%0.449SS*.SBendtrans690.3-177.500000115.3R168R168-G172 WeakPolarHBondContact O-CA 3.47Å; R168-G172 PolarHBondContact O-N 3.16Å
173T84.5Confident76.5Confident79 Ų7986.1 Ų86.149%0.48546%0.46SS..SBendtrans-129.1155.3-175.753.50000111.3Y167 R168 H171Y167-T173 WeakPolarHBondContact CD1-O 3.33Å; R168-T173 VanDerWaalsContact CA-O 3.27Å; R168-T173 WeakPolarHBondContact CA-O 3.46Å; H171-T173 PolarHBondContact O-N 3.03Å; H171-T173 VanDerWaalsContact O-N 3.08Å
174W81.5Confident75.3Confident133 Ų13391.1 Ų91.150%0.50448%0.475SS..  trans-77.7143.5171.5-68.7104.8000109.8E164 L165 R168E164-W174 HydrophobicContact CB-CZ3 4.32Å; L165-W174 HydrophobicContact CD2-CH2 3.88Å; L165-W174 HydrophobicContact CD2-CZ3 4.12Å; R168-W174 HydrophobicContact CB-CE3 4.45Å
175P79.2Confident73.9Confident19 Ų1996 Ų9612%0.12350%0.503CS..  trans-69.2146.8179.731.4-34.7000110.7E164 Y167 L182E164-P175 WeakPolarHBondContact OE1-CG 3.44Å; E164-P175 WeakPolarHBondContact OE2-CD 3Å; E164-P175 WeakPolarHBondContact OE2-CG 3.27Å; Y167-P175 HydrophobicContact CD1-CB 3.71Å; Y167-P175 HydrophobicContact CD1-CG 4.09Å; Y167-P175 HydrophobicContact CE1-CB 3.82Å; Y167-P175 HydrophobicContact CG-CB 4.12Å; Y167-P175 HydrophobicContact CG-CG 4.44Å; P175-L182 HydrophobicContact CB-CD2 3.38Å; P175-L182 HydrophobicContact CG-CD2 3.79Å
176I80.5Confident72.1Confident174 Ų174103.1 Ų103.189%0.89253%0.532SS*.SBendtrans-85.1-20.7-176.6-55170000110.7
177T75.2Confident70.4Confident76 Ų76105 Ų10547%0.46655%0.554SS.*SBendtrans-123.1127.6179.959.50000110.9
178C65.7Low68.5Low106 Ų106105.7 Ų105.772%0.71658%0.577SS**  trans-80.3144.1168.7167.80000108.9
179C62.8Low66.6Low52 Ų52109.4 Ų109.435%0.35160%0.597SS.*SBendcis-148.7-36.7-16.4-96.50000106.4S181C179-S181 PolarHBondContact O-N 2.95Å
180P58.7Low64.8Low134 Ų134102.8 Ų102.887%0.8758%0.581SS**THydrogen-bonded Turntrans-65.1-16.4171.4-21.733.5000114.4
181S63Low62.7Low69 Ų69108.2 Ų108.248%0.48360%0.597SS.*THydrogen-bonded Turntrans-105.99.4-173.260.30000114.1C179 P183C179-S181 PolarHBondContact O-N 2.95Å; S181-P183 VanDerWaalsContact O-CD 3.32Å; S181-P183 WeakPolarHBondContact O-CD 2.87Å
182L61Low60.8Low13 Ų13110.3 Ų110.37%0.06861%0.611CS.*  trans-61.2120.3172.4-72.5169.6000108.2T163 Y167 P175 Y184T163-L182 WeakPolarHBondContact OG1-CD1 3.32Å; Y167-L182 HydrophobicContact CD2-CD2 4.06Å; Y167-L182 HydrophobicContact CG-CD2 4.25Å; P175-L182 HydrophobicContact CB-CD2 3.38Å; P175-L182 HydrophobicContact CG-CD2 3.79Å; L182-Y184 WeakPolarHBondContact O-CD2 3.44Å; L182-Y184 PolarHBondContact O-N 3.25Å
183P61.2Low58.9Low86 Ų86120.7 Ų120.756%0.55864%0.639SS**  trans-66.9103177.826-30.6000108S181 D185S181-P183 VanDerWaalsContact O-CD 3.32Å; S181-P183 WeakPolarHBondContact O-CD 2.87Å; P183-D185 PolarHBondContact O-N 3.43Å; P183-D185 VanDerWaalsContact O-N 3.14Å
184Y56.4Low57.6Low146 Ų146122.8 Ų122.857%0.57365%0.647SS**  trans-73.4100.8164.8-68.9-84.4000107T163 L182 K186T163-Y184 WeakPolarHBondContact CG2-OH 3.24Å; L182-Y184 WeakPolarHBondContact O-CD2 3.44Å; L182-Y184 PolarHBondContact O-N 3.25Å; Y184-K186 PolarHBondContact O-N 3.18Å
185D53.4Low56.4Low142 Ų142122.3 Ų122.376%0.75966%0.655SS**  trans-57.9128.9156.7-80.4-29.5000107.7P183P183-D185 PolarHBondContact O-N 3.43Å; P183-D185 VanDerWaalsContact O-N 3.14Å
186K45Very low55.1Low191 Ų191128 Ų12883%0.8368%0.684SS**  trans-55.3153.6-167.4-75.6171.5-178.8168.50112.8Y184 G188Y184-K186 PolarHBondContact O-N 3.18Å; K186-G188 PolarHBondContact O-N 3.24Å; K186-G188 VanDerWaalsContact O-N 3.12Å
187P47.3Very low53.6Low139 Ų139125.3 Ų125.390%0.90367%0.672SS**  trans-71.6111.9-167.730.4-33.2000110.8
188G42.3Very low52.3Low66 Ų66128.4 Ų128.468%0.6869%0.685SS**  trans-140.865.8175.600000110.9K186 S190K186-G188 PolarHBondContact O-N 3.24Å; K186-G188 VanDerWaalsContact O-N 3.12Å; G188-S190 PolarHBondContact O-N 2.93Å
189F43.1Very low51.4Low194 Ų194129.9 Ų129.985%0.85168%0.683SS**  trans-70.975.7153.1-104.8-91.9000106.9W191F189-W191 PolarHBondContact O-N 3.14Å
190S44.5Very low50.5Low73 Ų73135.4 Ų135.451%0.5171%0.706SS.*  trans-75.7113.6165.2159.10000106.5G188 D192G188-S190 PolarHBondContact O-N 2.93Å; S190-D192 PolarHBondContact O-N 3.29Å; S190-D192 VanDerWaalsContact OG-CB 3.28Å; S190-D192 WeakPolarHBondContact OG-CB 3.28Å; S190-D192 VanDerWaalsContact OG-CG 3.22Å; S190-D192 PolarHBondContact OG-N 3.12Å; S190-D192 PolarHBondContact OG-OD2 2.71Å
191W41.1Very low49.9Very low228 Ų228135.5 Ų135.586%0.86469%0.694SS**  trans-84.351.9162.2-73.999.4000109.2F189F189-W191 PolarHBondContact O-N 3.14Å
192D44.8Very low48.8Very low135 Ų135141.1 Ų141.172%0.72271%0.711SS**  trans-110.3106170-48.8-47.9000106.3S190S190-D192 PolarHBondContact O-N 3.29Å; S190-D192 VanDerWaalsContact OG-CB 3.28Å; S190-D192 WeakPolarHBondContact OG-CB 3.28Å; S190-D192 VanDerWaalsContact OG-CG 3.22Å; S190-D192 PolarHBondContact OG-N 3.12Å; S190-D192 PolarHBondContact OG-OD2 2.71Å
193K46.1Very low47.7Very low280 Ų280152.7 Ų152.7100%1.21777%0.77SS**  trans-59.10167.6-69.5-177.8178.6177.50110.9

Retrieved 193 of 193 residues in 49 ms (Link to these results)

U.S. Privacy Notice - Disclaimer / Registrations / Copyright Statement - Linking Policy - Notice of Privacy Practices (HIPAA) - Notice of Non‑Discrimination
© Copyright 2026 St. Jude Children's Research Hospital, a not-for-profit, section 501(c)(3).