A0A077Z3J6_TRITR Loading...

Thymidylate synthase

AlphaFold DB , UniProt , Accession A0A077Z3J6, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 294 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
1M35.9Very low72.7Confident224 Ų224120.5 Ų120.5100%1.10356%0.562SS**  0106.70-151.1173.8-165.700107.4F3M1-F3 PolarHBondContact O-N 3.3Å
2R41.8Very low74.8Confident252 Ų252114 Ų11495%0.95154%0.54SS*.  trans-77.1109.5175.1-79.2-176.8-178.9-177.81106.8C4R2-C4 PolarHBondContact O-N 2.93Å
3F45.9Very low76.6Confident190 Ų190105.2 Ų105.283%0.83350%0.499SS*.  trans-57.7106.3164.9-70.3-86.4000106.6M1 K5M1-F3 PolarHBondContact O-N 3.3Å; F3-K5 PolarHBondContact O-N 3Å
4C50.3Low78.2Confident91 Ų9197.7 Ų97.762%0.61546%0.463SS*.  trans-63.5108171.5-155.90000104.9R2 E6 P256R2-C4 PolarHBondContact O-N 2.93Å; C4-E6 PolarHBondContact O-N 3.43Å; C4-E6 VanDerWaalsContact O-N 3.08Å; C4-P256 WeakPolarHBondContact SG-CG 3.36Å
5K63.5Low79.5Confident195 Ų19594.4 Ų94.485%0.84846%0.459SS*.  trans-51.2122177-80.9-174.8174.3-1770107.3F3 N7F3-K5 PolarHBondContact O-N 3Å; K5-N7 PolarHBondContact O-N 3.08Å
6E80.8Confident80.7Confident140 Ų14089.4 Ų89.465%0.65443%0.434SS*.  trans-59.3135.6-179.3-67.2-175.4157.100109.4C4 I8C4-E6 PolarHBondContact O-N 3.43Å; C4-E6 VanDerWaalsContact O-N 3.08Å; E6-I8 HydrophobicContact CB-CG1 4.28Å; E6-I8 PolarHBondContact O-N 2.81Å
7N93.1Very high81.8Confident15 Ų1584.1 Ų84.18%0.0841%0.409CS..  trans-78.474.4175.4-175.5-7.8000109K5 N9 E10 E11 P254 R255 F257K5-N7 PolarHBondContact O-N 3.08Å; N7-N9 PolarHBondContact O-N 3.49Å; N7-E10 HydrophobicContact CB-CB 4.4Å; N7-E10 WeakPolarHBondContact ND2-CB 3.38Å; N7-E10 PolarHBondContact ND2-OE2 2.79Å; N7-E10 PolarHBondContact O-N 2.72Å; N7-E10 PolarHBondContact OD1-N 3.07Å; N7-E10 VanDerWaalsContact OD1-N 3.1Å; N7-E11 PolarHBondContact O-N 2.65Å; N7-P254 HydrophobicContact CB-CB 3.89Å; N7-R255 WeakPolarHBondContact CB-O 3.23Å; N7-R255 PolarHBondContact ND2-O 2.8Å; N7-F257 WeakPolarHBondContact ND2-CD1 3.42Å; N7-F257 WeakPolarHBondContact ND2-CE1 3.22Å; N7-F257 WeakPolarHBondContact ND2-CG 3.05Å; N7-F257 VanDerWaalsContact OD1-CE2 3.23Å; N7-F257 WeakPolarHBondContact OD1-CE2 3.27Å; N7-F257 WeakPolarHBondContact OD1-CZ 3.28Å
8I95.3Very high82.7Confident118 Ų11884.9 Ų84.961%0.60541%0.407SS*.Hα-helixtrans-58.7-34.7-175.8-64.9165.7000111.2E6 E11 S12E6-I8 HydrophobicContact CB-CG1 4.28Å; E6-I8 PolarHBondContact O-N 2.81Å; I8-E11 PolarHBondContact O-N 2.96Å; I8-S12 WeakPolarHBondContact O-CB 3.41Å; I8-S12 PolarHBondContact O-N 3.17Å
9N97.1Very high83.5Confident39 Ų3984.5 Ų84.521%0.20940%0.404CS..Hα-helixtrans-67.1-42.3179.9-63.1146.6000111.8N7 S12 Y13 N43 R44 Y45 N46 F257N7-N9 PolarHBondContact O-N 3.49Å; N9-S12 PolarHBondContact O-N 2.9Å; N9-Y13 PolarHBondContact O-N 3.02Å; N9-N43 PolarHBondContact O-ND2 3.19Å; N9-N43 VanDerWaalsContact O-ND2 3.11Å; N9-R44 PolarHBondContact ND2-O 2.96Å; N9-Y45 HydrophobicContact CB-CD1 3.79Å; N9-Y45 HydrophobicContact CB-CE1 4.33Å; N9-N46 PolarHBondContact OD1-N 3.26Å; N9-N46 VanDerWaalsContact OD1-N 3.15Å; N9-F257 HydrophobicContact CB-CE2 3.77Å; N9-F257 HydrophobicContact CB-CZ 4.37Å
10E98.2Very high84.3Confident0 Ų080.3 Ų80.30%038%0.384CS..Hα-helixtrans-71.4-37.5173.9-175.9162.3-168.200112.3N7 S12 Y13 L14 L55 T56 T57 P254 F257N7-E10 HydrophobicContact CB-CB 4.4Å; N7-E10 WeakPolarHBondContact ND2-CB 3.38Å; N7-E10 PolarHBondContact ND2-OE2 2.79Å; N7-E10 PolarHBondContact O-N 2.72Å; N7-E10 PolarHBondContact OD1-N 3.07Å; N7-E10 VanDerWaalsContact OD1-N 3.1Å; E10-S12 VanDerWaalsContact C-N 3.25Å; E10-S12 PolarHBondContact O-N 3.13Å; E10-Y13 WeakPolarHBondContact O-CB 3.36Å; E10-Y13 PolarHBondContact O-N 3.22Å; E10-Y13 VanDerWaalsContact O-N 3.09Å; E10-L14 PolarHBondContact O-N 2.97Å; E10-L55 HydrophobicContact CG-CD2 4.04Å; E10-L55 WeakPolarHBondContact OE1-CB 3.32Å; E10-T56 VanDerWaalsContact CD-N 3.28Å; E10-T56 PolarHBondContact OE1-N 3.11Å; E10-T56 WeakPolarHBondContact OE2-CB 3.27Å; E10-T56 PolarHBondContact OE2-N 3.34Å; E10-T56 PolarHBondContact OE2-OG1 3.49Å; E10-T57 HydrophobicContact CG-CG2 4.21Å; E10-T57 VanDerWaalsContact OE1-CB 3.27Å; E10-T57 WeakPolarHBondContact OE1-CB 3.5Å; E10-T57 WeakPolarHBondContact OE1-CG2 3.44Å; E10-T57 PolarHBondContact OE1-N 3.06Å; E10-T57 PolarHBondContact OE1-OG1 3.44Å; E10-P254 HydrophobicContact CB-CB 4Å; E10-P254 HydrophobicContact CB-CG 4.19Å; E10-P254 HydrophobicContact CG-CB 3.93Å; E10-P254 HydrophobicContact CG-CG 3.87Å; E10-F257 HydrophobicContact CB-CE1 3.91Å; E10-F257 HydrophobicContact CB-CZ 3.74Å
11E97.9Very high84.9Confident61 Ų6178.6 Ų78.629%0.28538%0.376SS..Hα-helixtrans-59.6-37173.4-77.4-64175.400112.4N7 I8 Y13 L14 A15 R18 P254N7-E11 PolarHBondContact O-N 2.65Å; I8-E11 PolarHBondContact O-N 2.96Å; E11-Y13 VanDerWaalsContact C-N 3.35Å; E11-L14 PolarHBondContact O-N 3.39Å; E11-A15 WeakPolarHBondContact O-CB 3.25Å; E11-A15 PolarHBondContact O-N 2.77Å; E11-R18 IonicContact OE2-NH1 3.44Å; E11-R18 IonicContact OE2-NH2 3.93Å; E11-P254 HydrophobicContact CG-CG 3.92Å; E11-P254 WeakPolarHBondContact OE1-CD 3.44Å; E11-P254 WeakPolarHBondContact OE1-CG 3.16Å
12S97.9Very high87.9Confident43 Ų4376.2 Ų76.230%0.30136%0.359SS..Hα-helixtrans-63.2-40.1174-175.80000112I8 N9 E10 A15 Q16 N43I8-S12 WeakPolarHBondContact O-CB 3.41Å; I8-S12 PolarHBondContact O-N 3.17Å; N9-S12 PolarHBondContact O-N 2.9Å; E10-S12 VanDerWaalsContact C-N 3.25Å; E10-S12 PolarHBondContact O-N 3.13Å; S12-A15 WeakPolarHBondContact O-CB 3.34Å; S12-A15 PolarHBondContact O-N 2.98Å; S12-Q16 WeakPolarHBondContact O-CG 3.44Å; S12-Q16 PolarHBondContact O-N 2.81Å; S12-N43 WeakPolarHBondContact CB-OD1 3.48Å; S12-N43 VanDerWaalsContact OG-CG 3.29Å; S12-N43 PolarHBondContact OG-OD1 2.85Å
13Y98.6Very high90.5Very high0 Ų068.4 Ų68.40%034%0.336CS..Hα-helixtrans-63.5-42.7171.7162.2-91.8000111.9N9 E10 E11 A15 Q16 L17 N43 L55 M200 V204 P205 I208N9-Y13 PolarHBondContact O-N 3.02Å; E10-Y13 WeakPolarHBondContact O-CB 3.36Å; E10-Y13 PolarHBondContact O-N 3.22Å; E10-Y13 VanDerWaalsContact O-N 3.09Å; E11-Y13 VanDerWaalsContact C-N 3.35Å; Y13-A15 VanDerWaalsContact C-N 3.3Å; Y13-A15 PolarHBondContact O-N 2.89Å; Y13-Q16 WeakPolarHBondContact O-CB 2.88Å; Y13-Q16 PolarHBondContact O-N 2.97Å; Y13-Q16 VanDerWaalsContact O-N 3.16Å; Y13-L17 HydrophobicContact CD1-CD1 4.4Å; Y13-L17 HydrophobicContact CE1-CD1 3.59Å; Y13-L17 HydrophobicContact CE1-CG 4.2Å; Y13-L17 HydrophobicContact CE2-CG 4.5Å; Y13-L17 PolarHBondContact O-N 3.26Å; Y13-N43 PolarHBondContact N-ND2 3.5Å; Y13-L55 HydrophobicContact CD1-CD1 3.79Å; Y13-L55 HydrophobicContact CD1-CD2 4.37Å; Y13-L55 HydrophobicContact CE1-CD1 3.42Å; Y13-L55 VanDerWaalsContact CE1-CD1 3.42Å; Y13-L55 HydrophobicContact CE2-CD1 4.32Å; Y13-L55 HydrophobicContact CG-CD1 4.39Å; Y13-M200 HydrophobicContact CD2-CE 3.99Å; Y13-M200 HydrophobicContact CE2-CE 3.88Å; Y13-M200 PolarHBondContact OH-O 3.32Å; Y13-V204 HydrophobicContact CD2-CG1 4.23Å; Y13-V204 HydrophobicContact CE2-CG1 4.02Å; Y13-P205 HydrophobicContact CE2-CG 4.14Å; Y13-P205 WeakPolarHBondContact OH-CG 3.2Å; Y13-I208 HydrophobicContact CD2-CD1 4.36Å
14L98.5Very high93Very high0 Ų060.2 Ų60.20%031%0.306CS..Hα-helixtrans-63.7-36.2174.7-64.4-173.5000112E10 E11 Q16 L17 R18 T57 Q249 I250 P254E10-L14 PolarHBondContact O-N 2.97Å; E11-L14 PolarHBondContact O-N 3.39Å; L14-Q16 VanDerWaalsContact C-N 3.31Å; L14-Q16 PolarHBondContact O-N 3.16Å; L14-L17 HydrophobicContact CD2-CD1 4.15Å; L14-L17 WeakPolarHBondContact O-CB 3.43Å; L14-L17 PolarHBondContact O-N 2.92Å; L14-R18 WeakPolarHBondContact O-CG 2.83Å; L14-R18 PolarHBondContact O-N 2.72Å; L14-T57 HydrophobicContact CD1-CG2 3.84Å; L14-T57 HydrophobicContact CD2-CG2 4.13Å; L14-T57 HydrophobicContact CG-CG2 4.34Å; L14-Q249 HydrophobicContact CD2-CG 4.26Å; L14-I250 HydrophobicContact CD2-CG2 4.37Å; L14-P254 HydrophobicContact CD1-CG 3.77Å
15A98.4Very high95.2Very high48 Ų4860.4 Ų60.440%0.39730%0.304SS..Hα-helixtrans-63.6-37174.400000111.7E11 S12 Y13 R18 H19E11-A15 WeakPolarHBondContact O-CB 3.25Å; E11-A15 PolarHBondContact O-N 2.77Å; S12-A15 WeakPolarHBondContact O-CB 3.34Å; S12-A15 PolarHBondContact O-N 2.98Å; Y13-A15 VanDerWaalsContact C-N 3.3Å; Y13-A15 PolarHBondContact O-N 2.89Å; A15-R18 PolarHBondContact O-N 3.2Å; A15-H19 WeakPolarHBondContact O-CB 3.23Å; A15-H19 PolarHBondContact O-N 2.93Å
16Q98.6Very high96.7Very high14 Ų1458.8 Ų58.87%0.06530%0.297CS..Hα-helixtrans-64.3-42.6172.5-70.9178.3-17.100112.3S12 Y13 L14 H19 I20 L41 Q42 M200S12-Q16 WeakPolarHBondContact O-CG 3.44Å; S12-Q16 PolarHBondContact O-N 2.81Å; Y13-Q16 WeakPolarHBondContact O-CB 2.88Å; Y13-Q16 PolarHBondContact O-N 2.97Å; Y13-Q16 VanDerWaalsContact O-N 3.16Å; L14-Q16 VanDerWaalsContact C-N 3.31Å; L14-Q16 PolarHBondContact O-N 3.16Å; Q16-H19 WeakPolarHBondContact O-CB 3.3Å; Q16-H19 PolarHBondContact O-N 2.76Å; Q16-I20 WeakPolarHBondContact O-CG1 3.45Å; Q16-I20 PolarHBondContact O-N 3.05Å; Q16-L41 HydrophobicContact CB-CD1 4.05Å; Q16-L41 HydrophobicContact CG-CD1 4.12Å; Q16-Q42 VanDerWaalsContact NE2-C 3.25Å; Q16-Q42 PolarHBondContact NE2-O 2.95Å; Q16-M200 HydrophobicContact CB-CE 3.81Å
17L98.5Very high97.3Very high0 Ų058.1 Ų58.10%029%0.289CS..Hα-helixtrans-57.8-50.5172.3-73.6176.9000111.5Y13 L14 H19 I20 M21 M200 I238 L246 I250Y13-L17 HydrophobicContact CD1-CD1 4.4Å; Y13-L17 HydrophobicContact CE1-CD1 3.59Å; Y13-L17 HydrophobicContact CE1-CG 4.2Å; Y13-L17 HydrophobicContact CE2-CG 4.5Å; Y13-L17 PolarHBondContact O-N 3.26Å; L14-L17 HydrophobicContact CD2-CD1 4.15Å; L14-L17 WeakPolarHBondContact O-CB 3.43Å; L14-L17 PolarHBondContact O-N 2.92Å; L17-H19 VanDerWaalsContact C-N 3.25Å; L17-H19 PolarHBondContact O-N 3.39Å; L17-I20 PolarHBondContact O-N 2.98Å; L17-M21 VanDerWaalsContact O-CG 3.29Å; L17-M21 WeakPolarHBondContact O-CG 3.28Å; L17-M21 PolarHBondContact O-N 2.94Å; L17-M200 HydrophobicContact CD2-CB 3.61Å; L17-I238 HydrophobicContact CD2-CD1 3.83Å; L17-I238 HydrophobicContact CD2-CG1 4.13Å; L17-L246 HydrophobicContact CD1-CD2 4.29Å; L17-L246 HydrophobicContact CD2-CD1 4.14Å; L17-L246 HydrophobicContact CD2-CD2 4.39Å; L17-I250 HydrophobicContact CB-CG2 3.7Å; L17-I250 HydrophobicContact CD1-CG2 3.87Å; L17-I250 HydrophobicContact CG-CG2 4.47Å
18R98.5Very high97.1Very high99 Ų9966.4 Ų66.437%0.37433%0.327SS..Hα-helixtrans-58.6-38.6177-67.9178.9-161.8117.31.2111.7E11 L14 A15 K22 I250E11-R18 IonicContact OE2-NH1 3.44Å; E11-R18 IonicContact OE2-NH2 3.93Å; L14-R18 WeakPolarHBondContact O-CG 2.83Å; L14-R18 PolarHBondContact O-N 2.72Å; A15-R18 PolarHBondContact O-N 3.2Å; R18-K22 VanDerWaalsContact O-CB 3.28Å; R18-K22 WeakPolarHBondContact O-CB 3.43Å; R18-K22 PolarHBondContact O-N 2.8Å; R18-I250 HydrophobicContact CG-CB 4.16Å; R18-I250 HydrophobicContact CG-CD1 3.83Å; R18-I250 HydrophobicContact CG-CG2 4.15Å; R18-I250 PolarHBondContact NH2-O 2.75Å
19H98.5Very high96.5Very high77 Ų7762.6 Ų62.636%0.35631%0.308SS..Hα-helixtrans-64.2-45.8178.2179.973.1000112A15 Q16 L17 K22 N23A15-H19 WeakPolarHBondContact O-CB 3.23Å; A15-H19 PolarHBondContact O-N 2.93Å; Q16-H19 WeakPolarHBondContact O-CB 3.3Å; Q16-H19 PolarHBondContact O-N 2.76Å; L17-H19 VanDerWaalsContact C-N 3.25Å; L17-H19 PolarHBondContact O-N 3.39Å; H19-K22 PolarHBondContact O-N 2.77Å; H19-N23 PolarHBondContact CE1-ND2 2.93Å; H19-N23 PolarHBondContact ND1-ND2 3.48Å; H19-N23 VanDerWaalsContact ND1-ND2 3.11Å; H19-N23 WeakPolarHBondContact O-CB 3.35Å; H19-N23 PolarHBondContact O-N 2.87Å; H19-N23 PolarHBondContact O-ND2 3.19Å; H19-N23 VanDerWaalsContact O-ND2 3.16Å
20I98.3Very high95.6Very high0 Ų068.6 Ų68.60%033%0.328CS..Hα-helixtrans-67.2-42.7177.4-64.3163.7000110.9Q16 L17 K22 G24 L36 V38 L41 M200 A236 I238Q16-I20 WeakPolarHBondContact O-CG1 3.45Å; Q16-I20 PolarHBondContact O-N 3.05Å; L17-I20 PolarHBondContact O-N 2.98Å; I20-K22 VanDerWaalsContact C-N 3.26Å; I20-K22 PolarHBondContact O-N 3.1Å; I20-G24 WeakPolarHBondContact O-CA 3.36Å; I20-G24 PolarHBondContact O-N 2.86Å; I20-L36 HydrophobicContact CG2-CB 4.12Å; I20-L36 WeakPolarHBondContact CG2-O 3.13Å; I20-V38 HydrophobicContact CG1-CB 4.2Å; I20-V38 HydrophobicContact CG1-CG2 3.98Å; I20-L41 HydrophobicContact CD1-CD1 3.85Å; I20-L41 HydrophobicContact CG1-CD1 4.11Å; I20-M200 HydrophobicContact CD1-CB 4.5Å; I20-M200 HydrophobicContact CD1-CE 4.35Å; I20-M200 HydrophobicContact CD1-CG 3.51Å; I20-M200 HydrophobicContact CD1-SD 4.29Å; I20-A236 HydrophobicContact CD1-CB 4.06Å; I20-I238 HydrophobicContact CB-CD1 3.95Å; I20-I238 HydrophobicContact CB-CG1 4.47Å; I20-I238 HydrophobicContact CG2-CB 4.32Å; I20-I238 HydrophobicContact CG2-CD1 3.78Å; I20-I238 HydrophobicContact CG2-CG1 3.94Å
21M97.8Very high94.6Very high44 Ų4469.9 Ų69.922%0.21734%0.335CS..Hα-helixtrans-61-36.4177-70.6170.9177.300112.7L17 I238 L243 L246 I250L17-M21 VanDerWaalsContact O-CG 3.29Å; L17-M21 WeakPolarHBondContact O-CG 3.28Å; L17-M21 PolarHBondContact O-N 2.94Å; M21-I238 HydrophobicContact CE-CD1 4.08Å; M21-I238 HydrophobicContact CG-CD1 3.75Å; M21-L243 HydrophobicContact CG-CD2 4.21Å; M21-L246 HydrophobicContact CE-CB 3.25Å; M21-I250 HydrophobicContact CE-CG2 4.45Å; M21-I250 HydrophobicContact SD-CD1 3.8Å
22K97.7Very high93.9Very high174 Ų17470.3 Ų70.376%0.75736%0.357SS*.Hα-helixtrans-83.7-40.4-177.4-173.5-178.5177.5-178.90113.2R18 H19 I20R18-K22 VanDerWaalsContact O-CB 3.28Å; R18-K22 WeakPolarHBondContact O-CB 3.43Å; R18-K22 PolarHBondContact O-N 2.8Å; H19-K22 PolarHBondContact O-N 2.77Å; I20-K22 VanDerWaalsContact C-N 3.26Å; I20-K22 PolarHBondContact O-N 3.1Å
23N97.9Very high93.3Very high88 Ų8870.7 Ų70.747%0.47136%0.357SS..Hα-helixtrans-123.5-0.3-167.4-46.5-67.3000113.5H19H19-N23 PolarHBondContact CE1-ND2 2.93Å; H19-N23 PolarHBondContact ND1-ND2 3.48Å; H19-N23 VanDerWaalsContact ND1-ND2 3.11Å; H19-N23 WeakPolarHBondContact O-CB 3.35Å; H19-N23 PolarHBondContact O-N 2.87Å; H19-N23 PolarHBondContact O-ND2 3.19Å; H19-N23 VanDerWaalsContact O-ND2 3.16Å
24G97.5Very high93.1Very high18 Ų1871.1 Ų71.119%0.18636%0.361CS..PPolyproline II helixtrans-69.3140.8-178.400000112.1I20 A37I20-G24 WeakPolarHBondContact O-CA 3.36Å; I20-G24 PolarHBondContact O-N 2.86Å; G24-A37 CarbonylContact C-O 2.98Å; G24-A37 WeakPolarHBondContact CA-O 3.41Å
25T97Very high93Very high95 Ų9571.6 Ų71.658%0.58336%0.364SS*.EExtended strand (participates in β ladder)trans-82.8132.5176.1-58.80000109.4R27 A37T25-R27 PolarHBondContact O-N 2.82Å; T25-A37 PolarHBondContact N-O 3.15Å; T25-A37 PolarHBondContact O-N 3.2Å
26K95.2Very high92.9Very high162 Ų16270.7 Ų70.770%0.70435%0.353SS*.EExtended strand (participates in β ladder)trans-68.2129.7172.8-169.6176.8-179.4-1780110.2T35 L36K26-T35 CarbonylContact C-O 3.53Å; K26-T35 VanDerWaalsContact CA-O 3.25Å; K26-T35 WeakPolarHBondContact CA-O 3.17Å; K26-L36 HydrophobicContact CB-CD2 4.06Å; K26-L36 HydrophobicContact CG-CD2 4.48Å
27R92.9Very high92.9Very high125 Ų12570.3 Ų70.347%0.47235%0.352SS..EExtended strand (participates in β ladder)trans-133.4147.6178.9-62.8-179.166.9-165.4-6.6110.8T25 G34 T35 D235T25-R27 PolarHBondContact O-N 2.82Å; R27-G34 CarbonylContact O-C 3.56Å; R27-G34 VanDerWaalsContact O-CA 3.27Å; R27-G34 WeakPolarHBondContact O-CA 3.33Å; R27-T35 PolarHBondContact N-O 3.1Å; R27-T35 PolarHBondContact O-N 2.66Å; R27-D235 IonicContact CZ-OD2 2.82Å; R27-D235 IonicContact NH1-OD2 3.37Å; R27-D235 PolarHBondContact NH1-OD2 3.33Å
28E89.5Confident92.8Very high189 Ų18971.6 Ų71.688%0.88336%0.359SS*.  trans-74.3151.7163.7-65.2177.2-17800109.2
29D82.8Confident92.8Very high39 Ų3975.2 Ų75.221%0.20938%0.378CS..  trans-141.3169.2-176.983.9-52.6000110.7T31 G32 V33 G34 T35 Y239D29-T31 VanDerWaalsContact CG-OG1 3.26Å; D29-T31 PolarHBondContact O-N 2.69Å; D29-T31 VanDerWaalsContact O-N 3.13Å; D29-T31 PolarHBondContact OD1-OG1 3.19Å; D29-T31 VanDerWaalsContact OD2-CB 3.3Å; D29-T31 WeakPolarHBondContact OD2-CB 3.33Å; D29-T31 VanDerWaalsContact OD2-CG2 3.29Å; D29-T31 WeakPolarHBondContact OD2-CG2 3.41Å; D29-T31 PolarHBondContact OD2-N 2.9Å; D29-T31 PolarHBondContact OD2-OG1 2.95Å; D29-G32 PolarHBondContact O-N 3.32Å; D29-G32 PolarHBondContact OD1-N 2.79Å; D29-V33 PolarHBondContact OD1-N 2.78Å; D29-V33 VanDerWaalsContact OD1-N 3.15Å; D29-G34 WeakPolarHBondContact OD1-CA 3.33Å; D29-G34 PolarHBondContact OD1-N 2.82Å; D29-T35 HydrophobicContact CB-CG2 4.21Å; D29-Y239 WeakPolarHBondContact OD2-CE1 3.38Å
30R77.8Confident92.8Very high165 Ų16573.5 Ų73.562%0.62338%0.381SS*.THydrogen-bonded Turntrans-62.8-20.5-176.670176.2-173.275.19.5114.2V294R30-V294 PolarHBondContact NH1-OXT 2.94Å
31T77.5Confident92.8Very high26 Ų2674.9 Ų74.916%0.1639%0.389CS..THydrogen-bonded Turntrans-89-13.3-176.575.20000112.5D29 V33 Y239 A293 V294D29-T31 VanDerWaalsContact CG-OG1 3.26Å; D29-T31 PolarHBondContact O-N 2.69Å; D29-T31 VanDerWaalsContact O-N 3.13Å; D29-T31 PolarHBondContact OD1-OG1 3.19Å; D29-T31 VanDerWaalsContact OD2-CB 3.3Å; D29-T31 WeakPolarHBondContact OD2-CB 3.33Å; D29-T31 VanDerWaalsContact OD2-CG2 3.29Å; D29-T31 WeakPolarHBondContact OD2-CG2 3.41Å; D29-T31 PolarHBondContact OD2-N 2.9Å; D29-T31 PolarHBondContact OD2-OG1 2.95Å; T31-V33 PolarHBondContact O-N 2.6Å; T31-V33 WeakPolarHBondContact OG1-CB 3.27Å; T31-V33 WeakPolarHBondContact OG1-CG2 3.41Å; T31-V33 PolarHBondContact OG1-N 3.24Å; T31-Y239 HydrophobicContact CG2-CE1 4.29Å; T31-A293 HydrophobicContact CG2-CB 3.91Å; T31-V294 WeakPolarHBondContact CB-O 3.42Å
32G82.4Confident92.8Very high71 Ų7177.8 Ų77.873%0.73240%0.402SS*.SBendtrans76.51.1-175.300000114.6D29D29-G32 PolarHBondContact O-N 3.32Å; D29-G32 PolarHBondContact OD1-N 2.79Å
33V86.5Confident92.8Very high51 Ų5170.1 Ų70.131%0.30937%0.369SS..SBendtrans-77.4-34178.3175.10000111.5D29 T31 Y239 N241 A293D29-V33 PolarHBondContact OD1-N 2.78Å; D29-V33 VanDerWaalsContact OD1-N 3.15Å; T31-V33 PolarHBondContact O-N 2.6Å; T31-V33 WeakPolarHBondContact OG1-CB 3.27Å; T31-V33 WeakPolarHBondContact OG1-CG2 3.41Å; T31-V33 PolarHBondContact OG1-N 3.24Å; V33-Y239 HydrophobicContact CB-CD1 4.32Å; V33-Y239 HydrophobicContact CG1-CD1 4.28Å; V33-N241 HydrophobicContact CG1-CB 4.01Å; V33-N241 WeakPolarHBondContact CG1-OD1 3.36Å; V33-A293 HydrophobicContact CG2-CB 4.16Å
34G92.7Very high92.9Very high9 Ų971.4 Ų71.49%0.09337%0.367CS..  trans78157.5-170.200000113.2R27 D29 V240R27-G34 CarbonylContact O-C 3.56Å; R27-G34 VanDerWaalsContact O-CA 3.27Å; R27-G34 WeakPolarHBondContact O-CA 3.33Å; D29-G34 WeakPolarHBondContact OD1-CA 3.33Å; D29-G34 PolarHBondContact OD1-N 2.82Å; G34-V240 WeakPolarHBondContact O-CG2 3.4Å; G34-V240 PolarHBondContact O-N 2.93Å
35T96.3Very high92.9Very high9 Ų970.6 Ų70.66%0.05536%0.359CS..EExtended strand (participates in β ladder)trans-132.9154.9-177.1600000112.3K26 R27 D29 H237 I238 Y239K26-T35 CarbonylContact C-O 3.53Å; K26-T35 VanDerWaalsContact CA-O 3.25Å; K26-T35 WeakPolarHBondContact CA-O 3.17Å; R27-T35 PolarHBondContact N-O 3.1Å; R27-T35 PolarHBondContact O-N 2.66Å; D29-T35 HydrophobicContact CB-CG2 4.21Å; T35-H237 HydrophobicContact CG2-CB 4.2Å; T35-I238 CarbonylContact C-O 3.52Å; T35-I238 VanDerWaalsContact CA-O 3.25Å; T35-I238 WeakPolarHBondContact CA-O 3.35Å; T35-Y239 HydrophobicContact CG2-CD1 3.76Å; T35-Y239 HydrophobicContact CG2-CE1 3.92Å; T35-Y239 HydrophobicContact CG2-CG 4.37Å
36L97.3Very high93Very high30 Ų3069 Ų6916%0.15735%0.346CS..EExtended strand (participates in β ladder)trans-99.4124155.4-63.2-176.3000107.7I20 K26 H237 I238 L243I20-L36 HydrophobicContact CG2-CB 4.12Å; I20-L36 WeakPolarHBondContact CG2-O 3.13Å; K26-L36 HydrophobicContact CB-CD2 4.06Å; K26-L36 HydrophobicContact CG-CD2 4.48Å; L36-H237 CarbonylContact O-C 3.57Å; L36-H237 VanDerWaalsContact O-CA 3.23Å; L36-H237 WeakPolarHBondContact O-CA 3.48Å; L36-I238 PolarHBondContact N-O 3.36Å; L36-I238 PolarHBondContact O-N 3.19Å; L36-L243 HydrophobicContact CD1-CD1 4.14Å; L36-L243 HydrophobicContact CD1-CD2 3.79Å
37A97.5Very high93.1Very high6 Ų661.2 Ų61.25%0.0531%0.313CS..EExtended strand (participates in β ladder)trans-132.6147.5-172.700000113.6G24 T25 A236 H237G24-A37 CarbonylContact C-O 2.98Å; G24-A37 WeakPolarHBondContact CA-O 3.41Å; T25-A37 PolarHBondContact N-O 3.15Å; T25-A37 PolarHBondContact O-N 3.2Å; A37-A236 CarbonylContact C-O 3.58Å; A37-A236 VanDerWaalsContact CA-O 3.31Å; A37-A236 WeakPolarHBondContact CA-O 3.29Å; A37-H237 HydrophobicContact CB-CB 3.87Å
38V98.2Very high93.4Very high26 Ų2658.7 Ų58.716%0.15830%0.303CS..EExtended strand (participates in β ladder)trans-122.8139.4165.3174.40000107.9I20 L41 A236I20-V38 HydrophobicContact CG1-CB 4.2Å; I20-V38 HydrophobicContact CG1-CG2 3.98Å; V38-L41 HydrophobicContact CG1-CD2 4.45Å; V38-A236 PolarHBondContact N-O 3.24Å; V38-A236 PolarHBondContact O-N 3.15Å
39F97.8Very high93.7Very high175 Ų17556.2 Ų56.277%0.76830%0.296SS*.EExtended strand (participates in β ladder)trans-94.3112.5178-172.7-117.8000110.4G234F39-G234 WeakPolarHBondContact CA-O 3.47Å
40G97.9Very high94.4Very high41 Ų4156.4 Ų56.442%0.42330%0.297SS..EExtended strand (participates in β ladder)trans92.2110.6-178.900000112.9L233 G234G40-L233 CarbonylContact C-O 3.53Å; G40-L233 WeakPolarHBondContact CA-O 3.36Å; G40-G234 PolarHBondContact N-O 2.89Å
41L98.4Very high95.4Very high30 Ų3049.5 Ų49.516%0.15727%0.274CS..EExtended strand (participates in β ladder)trans-142.8158164.8-69.4177000109.5Q16 I20 V38 L233 A236Q16-L41 HydrophobicContact CB-CD1 4.05Å; Q16-L41 HydrophobicContact CG-CD1 4.12Å; I20-L41 HydrophobicContact CD1-CD1 3.85Å; I20-L41 HydrophobicContact CG1-CD1 4.11Å; V38-L41 HydrophobicContact CG1-CD2 4.45Å; L41-L233 HydrophobicContact CB-CB 4.25Å; L41-L233 HydrophobicContact CB-CD1 4.19Å; L41-L233 HydrophobicContact CB-CG 4.47Å; L41-L233 PolarHBondContact N-O 3.43Å; L41-L233 PolarHBondContact O-N 2.71Å; L41-A236 HydrophobicContact CD1-CB 3.72Å; L41-A236 HydrophobicContact CG-CB 4.21Å
42Q98.5Very high96.4Very high105 Ų10548.2 Ų48.249%0.49127%0.266SS..EExtended strand (participates in β ladder)trans-143138.1172.4-169.9176.992.500111.1Q16 I230 H231 T232Q16-Q42 VanDerWaalsContact NE2-C 3.25Å; Q16-Q42 PolarHBondContact NE2-O 2.95Å; Q42-I230 HydrophobicContact CG-CG2 3.67Å; Q42-H231 VanDerWaalsContact CA-O 3.27Å; Q42-H231 WeakPolarHBondContact CA-O 3.36Å; Q42-T232 PolarHBondContact NE2-OG1 2.87Å
43N98.4Very high97.1Very high12 Ų1244.9 Ų44.96%0.06423%0.231CC..EExtended strand (participates in β ladder)trans-130.6158.7169.4-158.814.1000111.4N9 S12 Y13 Y45 I230 H231N9-N43 PolarHBondContact O-ND2 3.19Å; N9-N43 VanDerWaalsContact O-ND2 3.11Å; S12-N43 WeakPolarHBondContact CB-OD1 3.48Å; S12-N43 VanDerWaalsContact OG-CG 3.29Å; S12-N43 PolarHBondContact OG-OD1 2.85Å; Y13-N43 PolarHBondContact N-ND2 3.5Å; N43-Y45 HydrophobicContact CB-CE2 3.97Å; N43-Y45 PolarHBondContact ND2-OH 3.12Å; N43-I230 WeakPolarHBondContact O-CA 3.41Å; N43-H231 PolarHBondContact N-O 2.71Å; N43-H231 PolarHBondContact O-N 2.93Å
44R98.5Very high97.7Very high116 Ų11642.4 Ų42.444%0.43822%0.217SC..EExtended strand (participates in β ladder)trans-123.1139.1176.6179.3-178.9-64.9-92.3-8.2110.2N9 D228 F229 I230N9-R44 PolarHBondContact ND2-O 2.96Å; R44-D228 HydrophobicContact CG-CB 4.2Å; R44-D228 IonicContact CZ-OD2 3.91Å; R44-D228 IonicContact NH1-OD2 3.26Å; R44-D228 PolarHBondContact NH1-OD2 2.77Å; R44-F229 CarbonylContact C-O 3.16Å; R44-F229 WeakPolarHBondContact CA-O 3.35Å; R44-I230 HydrophobicContact CG-CG1 4.38Å
45Y98.7Very high98Very high1 Ų142 Ų420%0.00421%0.212CC..EExtended strand (participates in β ladder)trans-125.8129.3178.1-55.8-88.1000110N9 N43 P53 I208 D228 F229 H231 F257N9-Y45 HydrophobicContact CB-CD1 3.79Å; N9-Y45 HydrophobicContact CB-CE1 4.33Å; N43-Y45 HydrophobicContact CB-CE2 3.97Å; N43-Y45 PolarHBondContact ND2-OH 3.12Å; Y45-P53 HydrophobicContact CD1-CB 3.62Å; Y45-P53 HydrophobicContact CD1-CG 4.39Å; Y45-P53 HydrophobicContact CG-CB 3.96Å; Y45-P53 HydrophobicContact CG-CG 4.25Å; Y45-I208 HydrophobicContact CD1-CG2 3.97Å; Y45-I208 HydrophobicContact CD2-CG2 3.97Å; Y45-I208 HydrophobicContact CE1-CD1 4.19Å; Y45-I208 HydrophobicContact CE1-CG2 3.91Å; Y45-I208 HydrophobicContact CE2-CB 4.49Å; Y45-I208 HydrophobicContact CE2-CD1 4.06Å; Y45-I208 HydrophobicContact CE2-CG1 3.78Å; Y45-I208 HydrophobicContact CE2-CG2 3.89Å; Y45-I208 HydrophobicContact CG-CG2 4.01Å; Y45-I208 WeakPolarHBondContact OH-CD1 3.4Å; Y45-D228 WeakPolarHBondContact O-CA 3.49Å; Y45-F229 AromaticContact CD2-CD1 3.63Å; Y45-F229 HydrophobicContact CD2-CD1 3.63Å; Y45-F229 HydrophobicContact CD2-CE1 4.14Å; Y45-F229 HydrophobicContact CE2-CD1 4.3Å; Y45-F229 HydrophobicContact CE2-CE1 4.37Å; Y45-F229 HydrophobicContact CG-CD1 4.39Å; Y45-F229 PolarHBondContact N-O 2.85Å; Y45-F229 PolarHBondContact O-N 3.39Å; Y45-H231 HydrophobicContact CE2-CB 4.17Å; Y45-F257 HydrophobicContact CD1-CE2 4.38Å; Y45-F257 HydrophobicContact CD1-CZ 4.44Å
46N98.1Very high98.1Very high60 Ų6041.6 Ų41.632%0.32121%0.209SC..EExtended strand (participates in β ladder)trans-86.4125.4179.5-176-37.3000110.5N9 R48 S51N9-N46 PolarHBondContact OD1-N 3.26Å; N9-N46 VanDerWaalsContact OD1-N 3.15Å; N46-R48 WeakPolarHBondContact OD1-CA 3.31Å; N46-R48 VanDerWaalsContact OD1-CB 3.23Å; N46-R48 WeakPolarHBondContact OD1-CB 3.26Å; N46-R48 PolarHBondContact OD1-N 2.92Å; N46-S51 VanDerWaalsContact O-CB 3.31Å; N46-S51 WeakPolarHBondContact O-CB 3.38Å; N46-S51 PolarHBondContact O-OG 2.95Å; N46-S51 VanDerWaalsContact O-OG 3.1Å
47L98.6Very high98.1Very high0 Ų040.1 Ų40.10%020%0.202CC..  trans-103.7-3.5-179.9-48.6-176.4000113.7S51 P53 T215 R216 A226 G227 F229L47-S51 WeakPolarHBondContact CA-O 2.99Å; L47-P53 VanDerWaalsContact CD2-CD 3.5Å; L47-P53 HydrophobicContact CD2-CG 3.88Å; L47-T215 HydrophobicContact CD1-CG2 3.92Å; L47-R216 PolarHBondContact O-NH1 3.45Å; L47-A226 HydrophobicContact CB-CB 3.75Å; L47-A226 HydrophobicContact CD1-CB 4.25Å; L47-G227 WeakPolarHBondContact CA-O 3.39Å; L47-G227 VanDerWaalsContact CB-O 3.26Å; L47-G227 WeakPolarHBondContact CB-O 3.47Å; L47-G227 PolarHBondContact N-O 3.17Å; L47-F229 HydrophobicContact CD1-CB 4.11Å; L47-F229 HydrophobicContact CD2-CB 4.37Å; L47-F229 HydrophobicContact CG-CB 4.39Å
48R97.9Very high98.1Very high71 Ų7140.4 Ų40.427%0.26820%0.202SC..G310 helixtrans-66.2156.6-178-58.2178.2-178.579.62.1110.9N46 D50 S51 E188 A226 D228N46-R48 WeakPolarHBondContact OD1-CA 3.31Å; N46-R48 VanDerWaalsContact OD1-CB 3.23Å; N46-R48 WeakPolarHBondContact OD1-CB 3.26Å; N46-R48 PolarHBondContact OD1-N 2.92Å; R48-D50 PolarHBondContact O-N 3.09Å; R48-S51 WeakPolarHBondContact O-CB 3.43Å; R48-S51 PolarHBondContact O-N 3.35Å; R48-S51 VanDerWaalsContact O-N 3.13Å; R48-E188 VanDerWaalsContact CD-OE1 3.3Å; R48-E188 WeakPolarHBondContact CD-OE1 3.49Å; R48-E188 IonicContact CZ-OE1 3.92Å; R48-E188 IonicContact CZ-OE2 3.51Å; R48-E188 IonicContact NE-OE1 3.9Å; R48-E188 PolarHBondContact NE-OE1 3.39Å; R48-E188 IonicContact NE-OE2 2.67Å; R48-E188 PolarHBondContact NE-OE2 3.2Å; R48-E188 IonicContact NH2-OE2 2.73Å; R48-E188 PolarHBondContact NH2-OE2 2.63Å; R48-A226 WeakPolarHBondContact CG-O 3.48Å; R48-D228 IonicContact CZ-OD1 2.75Å; R48-D228 IonicContact NH1-OD1 3.5Å; R48-D228 PolarHBondContact NH1-OD1 2.69Å; R48-D228 IonicContact NH1-OD2 3.49Å; R48-D228 PolarHBondContact NH1-OD2 2.92Å; R48-D228 IonicContact NH2-OD2 2.64Å
49N96.6Very high98.1Very high138 Ų13845.6 Ų45.674%0.73822%0.219SC*.G310 helixtrans51.840.3-179.8-53.8-58.7000112.2S51 K259N49-S51 PolarHBondContact O-N 3.5Å; N49-S51 VanDerWaalsContact O-N 3.07Å; N49-K259 WeakPolarHBondContact O-CD 3.35Å; N49-K259 WeakPolarHBondContact O-CE 3.45Å; N49-K259 PolarHBondContact O-NZ 2.94Å
50D97.3Very high98.1Very high42 Ų4237.9 Ų37.923%0.22519%0.186CC..G310 helixtrans62.511.8179.5-50.7-47.9000116.2R48 F52 R216 K259 L260 R261R48-D50 PolarHBondContact O-N 3.09Å; D50-F52 PolarHBondContact O-N 3.23Å; D50-R216 IonicContact OD1-CZ 3.48Å; D50-R216 IonicContact OD1-NH1 3.94Å; D50-R216 IonicContact OD1-NH2 2.65Å; D50-R216 PolarHBondContact OD1-NH2 3.07Å; D50-K259 HydrophobicContact CB-CB 4.23Å; D50-K259 HydrophobicContact CB-CD 4.11Å; D50-K259 CarbonylContact O-C 3.59Å; D50-K259 WeakPolarHBondContact O-CA 3.23Å; D50-K259 WeakPolarHBondContact O-CD 3.43Å; D50-L260 PolarHBondContact O-N 3.19Å; D50-R261 IonicContact OD2-CZ 3.71Å; D50-R261 IonicContact OD2-NE 3.49Å; D50-R261 IonicContact OD2-NH1 3.88Å; D50-R261 PolarHBondContact OD2-NH1 3.05Å; D50-R261 IonicContact OD2-NH2 3.13Å; D50-R261 PolarHBondContact OD2-NH2 2.85Å
51S98Very high98Very high20 Ų2040.8 Ų40.814%0.1419%0.185CC..BIsolated β-bridgetrans-58131.7173-177.60000110.5N46 L47 R48 N49N46-S51 VanDerWaalsContact O-CB 3.31Å; N46-S51 WeakPolarHBondContact O-CB 3.38Å; N46-S51 PolarHBondContact O-OG 2.95Å; N46-S51 VanDerWaalsContact O-OG 3.1Å; L47-S51 WeakPolarHBondContact CA-O 2.99Å; R48-S51 WeakPolarHBondContact O-CB 3.43Å; R48-S51 PolarHBondContact O-N 3.35Å; R48-S51 VanDerWaalsContact O-N 3.13Å; N49-S51 PolarHBondContact O-N 3.5Å; N49-S51 VanDerWaalsContact O-N 3.07Å
52F98.6Very high98Very high0 Ų041.8 Ų41.80%019%0.187CC..  trans-129.3115-179.6-172.2-106.1000111.3D50 L54 W62 A209 L213 F257 P258 L260 L279D50-F52 PolarHBondContact O-N 3.23Å; F52-L54 HydrophobicContact CD1-CB 3.87Å; F52-L54 HydrophobicContact CE1-CB 4Å; F52-L54 PolarHBondContact O-N 2.81Å; F52-W62 HydrophobicContact CD1-CZ3 4.46Å; F52-W62 HydrophobicContact CE1-CE3 4.06Å; F52-W62 AromaticContact CE1-CH2 3.99Å; F52-W62 HydrophobicContact CE1-CH2 3.99Å; F52-W62 AromaticContact CE1-CZ3 3.39Å; F52-W62 HydrophobicContact CE1-CZ3 3.39Å; F52-W62 AromaticContact CZ-CH2 4Å; F52-W62 HydrophobicContact CZ-CH2 4Å; F52-W62 AromaticContact CZ-CZ3 3.5Å; F52-W62 HydrophobicContact CZ-CZ3 3.5Å; F52-W62 VanDerWaalsContact CZ-CZ3 3.5Å; F52-A209 HydrophobicContact CE1-CB 4.05Å; F52-A209 HydrophobicContact CZ-CB 3.93Å; F52-A209 WeakPolarHBondContact CZ-O 3.48Å; F52-L213 HydrophobicContact CE2-CB 3.96Å; F52-L213 HydrophobicContact CZ-CB 4.14Å; F52-F257 WeakPolarHBondContact O-CB 3.31Å; F52-P258 HydrophobicContact CB-CG 4.49Å; F52-P258 HydrophobicContact CD1-CG 4.48Å; F52-P258 PolarHBondContact N-O 3.11Å; F52-P258 WeakPolarHBondContact O-CD 3.03Å; F52-L260 HydrophobicContact CB-CB 3.62Å; F52-L260 HydrophobicContact CD1-CB 4.47Å; F52-L260 HydrophobicContact CD2-CB 3.96Å; F52-L260 HydrophobicContact CD2-CD2 3.57Å; F52-L260 HydrophobicContact CD2-CG 4.36Å; F52-L260 HydrophobicContact CE2-CD2 3.7Å; F52-L260 HydrophobicContact CG-CB 3.76Å; F52-L260 HydrophobicContact CG-CD2 4.11Å; F52-L260 HydrophobicContact CG-CG 4.47Å; F52-L260 HydrophobicContact CZ-CD2 4.34Å; F52-L279 HydrophobicContact CD1-CD2 3.69Å; F52-L279 HydrophobicContact CE1-CD2 4.27Å; F52-L279 HydrophobicContact CG-CD2 4.38Å
53P98.5Very high98Very high0 Ų041.6 Ų41.60%018%0.184CC..  trans-77.264.6-17133.8-37.9000112.8Y45 L47 I208 S212 F257Y45-P53 HydrophobicContact CD1-CB 3.62Å; Y45-P53 HydrophobicContact CD1-CG 4.39Å; Y45-P53 HydrophobicContact CG-CB 3.96Å; Y45-P53 HydrophobicContact CG-CG 4.25Å; L47-P53 VanDerWaalsContact CD2-CD 3.5Å; L47-P53 HydrophobicContact CD2-CG 3.88Å; P53-I208 HydrophobicContact CB-CG2 3.76Å; P53-I208 HydrophobicContact CG-CG2 3.78Å; P53-I208 WeakPolarHBondContact O-CG2 3.38Å; P53-S212 WeakPolarHBondContact CG-OG 3.1Å; P53-F257 HydrophobicContact CB-CD2 4.12Å; P53-F257 HydrophobicContact CB-CE1 4.44Å; P53-F257 HydrophobicContact CB-CE2 3.61Å; P53-F257 HydrophobicContact CB-CZ 3.82Å
54L98.5Very high98Very high0 Ų041 Ų410%018%0.181CC..  trans-92.8114167.6-16866.6000108.4F52 T56 V60 W62 I65 A209 F257 P258 L279 Y282F52-L54 HydrophobicContact CD1-CB 3.87Å; F52-L54 HydrophobicContact CE1-CB 4Å; F52-L54 PolarHBondContact O-N 2.81Å; L54-T56 PolarHBondContact O-N 2.88Å; L54-V60 HydrophobicContact CD1-CB 3.67Å; L54-V60 HydrophobicContact CD1-CG1 3.83Å; L54-V60 HydrophobicContact CD1-CG2 4.38Å; L54-V60 HydrophobicContact CG-CB 4.28Å; L54-W62 HydrophobicContact CD2-CB 4.43Å; L54-I65 HydrophobicContact CD1-CD1 3.82Å; L54-A209 HydrophobicContact CD1-CB 3.82Å; L54-F257 WeakPolarHBondContact O-CD1 3.15Å; L54-P258 HydrophobicContact CB-CG 3.99Å; L54-L279 HydrophobicContact CD2-CD1 3.64Å; L54-Y282 HydrophobicContact CB-CE2 4.15Å; L54-Y282 HydrophobicContact CD2-CD1 3.84Å; L54-Y282 HydrophobicContact CD2-CD2 3.98Å; L54-Y282 HydrophobicContact CD2-CE1 3.52Å; L54-Y282 HydrophobicContact CD2-CE2 3.68Å; L54-Y282 HydrophobicContact CD2-CG 4.07Å; L54-Y282 VanDerWaalsContact CD2-CZ 3.44Å; L54-Y282 HydrophobicContact CG-CD2 4.44Å; L54-Y282 HydrophobicContact CG-CE1 4.28Å; L54-Y282 HydrophobicContact CG-CE2 3.79Å
55L98.5Very high98Very high0 Ų035.5 Ų35.50%016%0.16CC..  trans-51.6141.8-173.9-59-165.5000112E10 Y13 V60 P205 F257 Y282E10-L55 HydrophobicContact CG-CD2 4.04Å; E10-L55 WeakPolarHBondContact OE1-CB 3.32Å; Y13-L55 HydrophobicContact CD1-CD1 3.79Å; Y13-L55 HydrophobicContact CD1-CD2 4.37Å; Y13-L55 HydrophobicContact CE1-CD1 3.42Å; Y13-L55 VanDerWaalsContact CE1-CD1 3.42Å; Y13-L55 HydrophobicContact CE2-CD1 4.32Å; Y13-L55 HydrophobicContact CG-CD1 4.39Å; L55-V60 HydrophobicContact CB-CG2 3.86Å; L55-V60 HydrophobicContact CG-CG2 4.49Å; L55-P205 HydrophobicContact CD1-CB 3.66Å; L55-P205 HydrophobicContact CD1-CG 3.66Å; L55-P205 HydrophobicContact CG-CB 4.19Å; L55-F257 HydrophobicContact CD2-CE1 4.34Å; L55-Y282 WeakPolarHBondContact O-CE2 3.29Å; L55-Y282 PolarHBondContact O-OH 3.44Å
56T98.2Very high98Very high0 Ų035.6 Ų35.60%016%0.161CC..SBendtrans-112.2-19.6-17668.40000112.6E10 L54 K58 R255 F257 Y282 P284 H285E10-T56 VanDerWaalsContact CD-N 3.28Å; E10-T56 PolarHBondContact OE1-N 3.11Å; E10-T56 WeakPolarHBondContact OE2-CB 3.27Å; E10-T56 PolarHBondContact OE2-N 3.34Å; E10-T56 PolarHBondContact OE2-OG1 3.49Å; L54-T56 PolarHBondContact O-N 2.88Å; T56-K58 PolarHBondContact O-N 3.23Å; T56-R255 HydrophobicContact CG2-CB 4.38Å; T56-R255 PolarHBondContact OG1-N 2.89Å; T56-R255 PolarHBondContact OG1-O 3.12Å; T56-F257 HydrophobicContact CG2-CD1 4.13Å; T56-Y282 HydrophobicContact CG2-CE2 4.37Å; T56-P284 CarbonylContact O-C 3.59Å; T56-P284 VanDerWaalsContact O-CA 3.27Å; T56-P284 WeakPolarHBondContact O-CA 3.42Å; T56-H285 PolarHBondContact O-CD2 2.83Å; T56-H285 PolarHBondContact O-N 3.05Å
57T98.3Very high98Very high0 Ų033.5 Ų33.50%015%0.149CC..SBendtrans-64.3-1617351.70000112.7E10 L14 Q249 R252 P254E10-T57 HydrophobicContact CG-CG2 4.21Å; E10-T57 VanDerWaalsContact OE1-CB 3.27Å; E10-T57 WeakPolarHBondContact OE1-CB 3.5Å; E10-T57 WeakPolarHBondContact OE1-CG2 3.44Å; E10-T57 PolarHBondContact OE1-N 3.06Å; E10-T57 PolarHBondContact OE1-OG1 3.44Å; L14-T57 HydrophobicContact CD1-CG2 3.84Å; L14-T57 HydrophobicContact CD2-CG2 4.13Å; L14-T57 HydrophobicContact CG-CG2 4.34Å; T57-Q249 PolarHBondContact OG1-NE2 2.8Å; T57-R252 HydrophobicContact CG2-CB 4.31Å; T57-R252 WeakPolarHBondContact O-CD 3.37Å; T57-R252 PolarHBondContact O-NH1 2.62Å; T57-P254 HydrophobicContact CG2-CB 4.25Å; T57-P254 HydrophobicContact CG2-CG 3.77Å
58K97.9Very high98Very high11 Ų1134.2 Ų34.25%0.04815%0.153CC..SBendtrans-151.9164167.860.7174.8-178.5163.50109.8T56 G201 Y282 I288 M290T56-K58 PolarHBondContact O-N 3.23Å; K58-G201 PolarHBondContact NZ-O 3.26Å; K58-Y282 PolarHBondContact O-OH 3.22Å; K58-I288 HydrophobicContact CB-CB 4.41Å; K58-I288 HydrophobicContact CB-CD1 4.25Å; K58-I288 HydrophobicContact CB-CG1 4.32Å; K58-M290 HydrophobicContact CD-CE 4.4Å
59R97.4Very high98.1Very high135 Ų13530.9 Ų30.951%0.50914%0.14SC..  trans-73.5131.6168.9-176.9169.6-65.7-80.3-1.7110.3P284R59-P284 HydrophobicContact CB-CG 4.29Å
60V97.3Very high98.2Very high14 Ų1425.3 Ų25.39%0.08511%0.11CC..  trans-109.4145.3173.9-175.50000109.3L54 L55 W62 I65 P205 Y282L54-V60 HydrophobicContact CD1-CB 3.67Å; L54-V60 HydrophobicContact CD1-CG1 3.83Å; L54-V60 HydrophobicContact CD1-CG2 4.38Å; L54-V60 HydrophobicContact CG-CB 4.28Å; L55-V60 HydrophobicContact CB-CG2 3.86Å; L55-V60 HydrophobicContact CG-CG2 4.49Å; V60-W62 VanDerWaalsContact C-N 3.35Å; V60-W62 PolarHBondContact O-N 3.48Å; V60-I65 HydrophobicContact CG1-CD1 3.63Å; V60-P205 HydrophobicContact CG2-CB 4.4Å; V60-Y282 PolarHBondContact N-OH 3.03Å; V60-Y282 VanDerWaalsContact N-OH 3.16Å
61Y96.9Very high98.3Very high102 Ų10223.8 Ų23.840%0.410%0.101SC..  trans-76.179.8-173-175.6-143.8000112.6K63 G64 I65 G86 V87 I89Y61-K63 HydrophobicContact CE2-CB 3.86Å; Y61-K63 PolarHBondContact O-N 3.28Å; Y61-G64 PolarHBondContact O-N 3.15Å; Y61-I65 PolarHBondContact O-N 2.9Å; Y61-I65 VanDerWaalsContact O-N 3.16Å; Y61-G86 PolarHBondContact OH-O 3.48Å; Y61-V87 HydrophobicContact CE1-CG1 4.41Å; Y61-I89 HydrophobicContact CD1-CG2 4.23Å; Y61-I89 HydrophobicContact CE1-CG2 4.12Å
62W98.1Very high98.3Very high51 Ų5122.8 Ų22.819%0.19310%0.095CC..Hα-helixtrans-54.5-47.9-175.9172.9-120000114.5F52 L54 V60 G64 I65 V66 L213 L260 F277 L279F52-W62 HydrophobicContact CD1-CZ3 4.46Å; F52-W62 HydrophobicContact CE1-CE3 4.06Å; F52-W62 AromaticContact CE1-CH2 3.99Å; F52-W62 HydrophobicContact CE1-CH2 3.99Å; F52-W62 AromaticContact CE1-CZ3 3.39Å; F52-W62 HydrophobicContact CE1-CZ3 3.39Å; F52-W62 AromaticContact CZ-CH2 4Å; F52-W62 HydrophobicContact CZ-CH2 4Å; F52-W62 AromaticContact CZ-CZ3 3.5Å; F52-W62 HydrophobicContact CZ-CZ3 3.5Å; F52-W62 VanDerWaalsContact CZ-CZ3 3.5Å; L54-W62 HydrophobicContact CD2-CB 4.43Å; V60-W62 VanDerWaalsContact C-N 3.35Å; V60-W62 PolarHBondContact O-N 3.48Å; W62-G64 VanDerWaalsContact C-N 3.28Å; W62-G64 PolarHBondContact O-N 3.25Å; W62-I65 HydrophobicContact CE3-CB 4.35Å; W62-I65 HydrophobicContact CE3-CG2 4.41Å; W62-I65 HydrophobicContact CZ3-CG2 4.26Å; W62-I65 WeakPolarHBondContact O-CB 3.23Å; W62-I65 PolarHBondContact O-N 3.25Å; W62-I65 VanDerWaalsContact O-N 3.08Å; W62-V66 HydrophobicContact CD2-CG2 3.75Å; W62-V66 HydrophobicContact CE3-CG2 3.9Å; W62-V66 HydrophobicContact CH2-CG2 3.43Å; W62-V66 VanDerWaalsContact CH2-CG2 3.43Å; W62-V66 HydrophobicContact CZ2-CG2 3.25Å; W62-V66 HydrophobicContact CZ3-CG2 3.72Å; W62-V66 PolarHBondContact O-N 3.21Å; W62-L213 HydrophobicContact CH2-CD1 4.46Å; W62-L213 HydrophobicContact CH2-CD2 4.07Å; W62-L213 HydrophobicContact CZ3-CD2 4.38Å; W62-L260 HydrophobicContact CH2-CD1 3.81Å; W62-L260 HydrophobicContact CH2-CD2 4.38Å; W62-L260 HydrophobicContact CZ2-CD1 3.79Å; W62-F277 HydrophobicContact CH2-CB 4.44Å; W62-F277 HydrophobicContact CZ2-CB 3.82Å; W62-L279 HydrophobicContact CB-CD1 4.18Å; W62-L279 HydrophobicContact CD2-CD1 3.38Å; W62-L279 HydrophobicContact CD2-CG 4.12Å; W62-L279 VanDerWaalsContact CE2-CD1 3.49Å; W62-L279 HydrophobicContact CE3-CD1 3.96Å; W62-L279 HydrophobicContact CG-CD1 3.48Å; W62-L279 VanDerWaalsContact CG-CD1 3.48Å; W62-L279 HydrophobicContact CH2-CG 4.46Å; W62-L279 HydrophobicContact CZ2-CD1 4.11Å; W62-L279 HydrophobicContact CZ2-CD2 4.44Å; W62-L279 HydrophobicContact CZ2-CG 3.9Å
63K98Very high98.3Very high100 Ų10023 Ų2344%0.43510%0.096SC..Hα-helixtrans-58.2-43.3179.8-177.7179.3176.9-177.10111.4Y61 I65 V66 E67 K85 V87Y61-K63 HydrophobicContact CE2-CB 3.86Å; Y61-K63 PolarHBondContact O-N 3.28Å; K63-I65 VanDerWaalsContact C-N 3.34Å; K63-I65 PolarHBondContact O-N 3.08Å; K63-V66 PolarHBondContact O-N 3.18Å; K63-E67 HydrophobicContact CG-CG 4.28Å; K63-E67 WeakPolarHBondContact O-CG 3.18Å; K63-E67 PolarHBondContact O-N 3.11Å; K63-K85 WeakPolarHBondContact CE-O 3.47Å; K63-K85 PolarHBondContact NZ-O 3.15Å; K63-V87 HydrophobicContact CD-CG2 4.49Å; K63-V87 HydrophobicContact CG-CG2 4.18Å
64G98.3Very high98.3Very high0 Ų026.2 Ų26.20%012%0.118CC..Hα-helixtrans-59.6-43.7175.400000112.4Y61 W62 V66 E68Y61-G64 PolarHBondContact O-N 3.15Å; W62-G64 VanDerWaalsContact C-N 3.28Å; W62-G64 PolarHBondContact O-N 3.25Å; G64-V66 PolarHBondContact O-N 3.45Å; G64-E68 WeakPolarHBondContact O-CB 3.41Å; G64-E68 PolarHBondContact O-N 2.84Å
65I98.7Very high98.2Very high0 Ų026.5 Ų26.50%012%0.121CC..Hα-helixtrans-59.9-47.7179.2-68.2157.3000111.5L54 V60 Y61 W62 K63 L69 F206 A209L54-I65 HydrophobicContact CD1-CD1 3.82Å; V60-I65 HydrophobicContact CG1-CD1 3.63Å; Y61-I65 PolarHBondContact O-N 2.9Å; Y61-I65 VanDerWaalsContact O-N 3.16Å; W62-I65 HydrophobicContact CE3-CB 4.35Å; W62-I65 HydrophobicContact CE3-CG2 4.41Å; W62-I65 HydrophobicContact CZ3-CG2 4.26Å; W62-I65 WeakPolarHBondContact O-CB 3.23Å; W62-I65 PolarHBondContact O-N 3.25Å; W62-I65 VanDerWaalsContact O-N 3.08Å; K63-I65 VanDerWaalsContact C-N 3.34Å; K63-I65 PolarHBondContact O-N 3.08Å; I65-L69 WeakPolarHBondContact O-CB 3.44Å; I65-L69 PolarHBondContact O-N 3.32Å; I65-L69 VanDerWaalsContact O-N 3.13Å; I65-F206 VanDerWaalsContact CA-CZ 3.45Å; I65-F206 HydrophobicContact CB-CE1 4.1Å; I65-F206 HydrophobicContact CB-CZ 4.15Å; I65-F206 HydrophobicContact CD1-CD2 4.39Å; I65-F206 HydrophobicContact CD1-CG 4.48Å; I65-F206 HydrophobicContact CG1-CD1 3.68Å; I65-F206 HydrophobicContact CG1-CD2 3.71Å; I65-F206 HydrophobicContact CG1-CE1 3.57Å; I65-F206 HydrophobicContact CG1-CE2 3.64Å; I65-F206 HydrophobicContact CG1-CG 3.75Å; I65-F206 HydrophobicContact CG1-CZ 3.58Å; I65-F206 VanDerWaalsContact N-CZ 3.3Å; I65-A209 HydrophobicContact CD1-CB 3.63Å; I65-A209 HydrophobicContact CG1-CB 4.43Å; I65-A209 HydrophobicContact CG2-CB 4.08Å
66V98.8Very high98.2Very high3 Ų327.7 Ų27.72%0.01813%0.129CC..Hα-helixtrans-65.3-51.7-177.91740000110.8W62 K63 G64 L69 L70 L213 A274 F277W62-V66 HydrophobicContact CD2-CG2 3.75Å; W62-V66 HydrophobicContact CE3-CG2 3.9Å; W62-V66 HydrophobicContact CH2-CG2 3.43Å; W62-V66 VanDerWaalsContact CH2-CG2 3.43Å; W62-V66 HydrophobicContact CZ2-CG2 3.25Å; W62-V66 HydrophobicContact CZ3-CG2 3.72Å; W62-V66 PolarHBondContact O-N 3.21Å; K63-V66 PolarHBondContact O-N 3.18Å; G64-V66 PolarHBondContact O-N 3.45Å; V66-L69 PolarHBondContact O-N 3.27Å; V66-L70 HydrophobicContact CG1-CD1 4Å; V66-L70 HydrophobicContact CG1-CG 4.49Å; V66-L70 WeakPolarHBondContact O-CG 3.33Å; V66-L70 PolarHBondContact O-N 3.39Å; V66-L213 HydrophobicContact CG2-CD2 4.06Å; V66-A274 HydrophobicContact CG1-CB 3.73Å; V66-F277 HydrophobicContact CG1-CD2 3.62Å; V66-F277 HydrophobicContact CG1-CE2 4.01Å; V66-F277 HydrophobicContact CG2-CD2 4.45Å
67E98.7Very high98.2Very high16 Ų1627.9 Ų27.98%0.07513%0.13CC..Hα-helixtrans-68-38.9-175-64.9-66.5178.800112.3K63 L69 L70 W71 L82 K85 V87 A274K63-E67 HydrophobicContact CG-CG 4.28Å; K63-E67 WeakPolarHBondContact O-CG 3.18Å; K63-E67 PolarHBondContact O-N 3.11Å; E67-L69 VanDerWaalsContact C-N 3.34Å; E67-L70 PolarHBondContact O-N 3.09Å; E67-W71 VanDerWaalsContact O-CB 3.27Å; E67-W71 WeakPolarHBondContact O-CB 3.2Å; E67-W71 PolarHBondContact O-N 2.91Å; E67-L82 HydrophobicContact CB-CD2 3.97Å; E67-L82 WeakPolarHBondContact O-CD2 3.43Å; E67-K85 VanDerWaalsContact CD-CD 3.45Å; E67-K85 HydrophobicContact CG-CD 4.35Å; E67-K85 WeakPolarHBondContact OE2-CD 3.05Å; E67-K85 WeakPolarHBondContact OE2-CE 3.47Å; E67-K85 IonicContact OE2-NZ 3.76Å; E67-K85 PolarHBondContact OE2-NZ 2.86Å; E67-V87 HydrophobicContact CB-CG2 3.94Å; E67-V87 HydrophobicContact CG-CG2 3.96Å; E67-A274 VanDerWaalsContact OE1-CB 3.32Å; E67-A274 WeakPolarHBondContact OE1-CB 3.37Å
68E98.6Very high98.2Very high16 Ų1629.5 Ų29.58%0.07514%0.139CC..Hα-helixtrans-63.3-42174.8-170.7-174.3-117.600111.5G64 W71 F72 I89 W90 F206G64-E68 WeakPolarHBondContact O-CB 3.41Å; G64-E68 PolarHBondContact O-N 2.84Å; E68-W71 HydrophobicContact CG-CE3 4.42Å; E68-W71 WeakPolarHBondContact O-CB 3.44Å; E68-W71 PolarHBondContact O-N 3.09Å; E68-F72 VanDerWaalsContact CD-CZ 3.45Å; E68-F72 HydrophobicContact CG-CD1 4.42Å; E68-F72 HydrophobicContact CG-CD2 4.32Å; E68-F72 HydrophobicContact CG-CE1 3.86Å; E68-F72 HydrophobicContact CG-CE2 3.73Å; E68-F72 HydrophobicContact CG-CZ 3.47Å; E68-F72 VanDerWaalsContact CG-CZ 3.47Å; E68-F72 WeakPolarHBondContact O-CG 3.33Å; E68-F72 PolarHBondContact O-N 3.38Å; E68-I89 HydrophobicContact CB-CD1 3.95Å; E68-I89 HydrophobicContact CG-CD1 4.11Å; E68-I89 WeakPolarHBondContact OE1-CD1 3.43Å; E68-W90 PolarHBondContact OE1-NE1 2.68Å; E68-F206 HydrophobicContact CB-CE1 4.48Å; E68-F206 WeakPolarHBondContact OE2-CE1 3.21Å
69L98.8Very high98.2Very high0 Ų029 Ų290%014%0.137CC..Hα-helixtrans-66.3-42.6178.8-177.961000111.9I65 V66 E67 W71 F72 I73 W120 S210 L213 L214 M217I65-L69 WeakPolarHBondContact O-CB 3.44Å; I65-L69 PolarHBondContact O-N 3.32Å; I65-L69 VanDerWaalsContact O-N 3.13Å; V66-L69 PolarHBondContact O-N 3.27Å; E67-L69 VanDerWaalsContact C-N 3.34Å; L69-W71 VanDerWaalsContact C-N 3.28Å; L69-W71 PolarHBondContact O-N 3.4Å; L69-F72 PolarHBondContact O-N 3.17Å; L69-I73 HydrophobicContact CD1-CD1 4.38Å; L69-I73 HydrophobicContact CG-CD1 4.05Å; L69-I73 VanDerWaalsContact O-CG1 3.3Å; L69-I73 WeakPolarHBondContact O-CG1 3.49Å; L69-I73 PolarHBondContact O-N 2.85Å; L69-W120 HydrophobicContact CD1-CH2 3.98Å; L69-W120 HydrophobicContact CD1-CZ3 3.93Å; L69-S210 WeakPolarHBondContact CD2-O 3.41Å; L69-L213 HydrophobicContact CD2-CB 3.77Å; L69-L213 HydrophobicContact CD2-CD2 3.64Å; L69-L213 HydrophobicContact CD2-CG 3.58Å; L69-L214 HydrophobicContact CD1-CB 4.12Å; L69-L214 HydrophobicContact CD1-CD1 4.31Å; L69-L214 HydrophobicContact CD2-CB 4.1Å; L69-M217 HydrophobicContact CD2-SD 3.82Å; L69-M217 HydrophobicContact CG-SD 4.48Å
70L98.7Very high98.2Very high21 Ų2126.7 Ų26.711%0.1113%0.132CC..Hα-helixtrans-61.9-39174-68.5175.8000111.2V66 E67 I73 S74 M217 F272 A274 F277V66-L70 HydrophobicContact CG1-CD1 4Å; V66-L70 HydrophobicContact CG1-CG 4.49Å; V66-L70 WeakPolarHBondContact O-CG 3.33Å; V66-L70 PolarHBondContact O-N 3.39Å; E67-L70 PolarHBondContact O-N 3.09Å; L70-I73 PolarHBondContact O-N 3.04Å; L70-S74 PolarHBondContact O-N 2.93Å; L70-M217 HydrophobicContact CD2-CE 3.96Å; L70-F272 HydrophobicContact CD2-CB 3.77Å; L70-A274 HydrophobicContact CD1-CB 4.27Å; L70-F277 HydrophobicContact CD1-CE2 4.46Å; L70-F277 HydrophobicContact CD2-CE2 4.28Å
71W98.5Very high98.3Very high10 Ų1029 Ų294%0.03814%0.144CC..Hα-helixtrans-62.7-45.2173.8-179.871.5000112.1E67 E68 L69 I73 S74 G75 S76 N78 L82 W90 V112E67-W71 VanDerWaalsContact O-CB 3.27Å; E67-W71 WeakPolarHBondContact O-CB 3.2Å; E67-W71 PolarHBondContact O-N 2.91Å; E68-W71 HydrophobicContact CG-CE3 4.42Å; E68-W71 WeakPolarHBondContact O-CB 3.44Å; E68-W71 PolarHBondContact O-N 3.09Å; L69-W71 VanDerWaalsContact C-N 3.28Å; L69-W71 PolarHBondContact O-N 3.4Å; W71-I73 PolarHBondContact O-N 3.03Å; W71-S74 PolarHBondContact O-N 2.81Å; W71-S74 PolarHBondContact O-OG 3.16Å; W71-G75 PolarHBondContact O-N 2.65Å; W71-S76 VanDerWaalsContact NE1-CB 3.35Å; W71-S76 PolarHBondContact NE1-OG 2.85Å; W71-S76 VanDerWaalsContact NE1-OG 3.11Å; W71-N78 PolarHBondContact NE1-O 2.96Å; W71-L82 HydrophobicContact CB-CD2 3.75Å; W71-L82 HydrophobicContact CB-CG 4.19Å; W71-L82 HydrophobicContact CD2-CD1 3.86Å; W71-L82 HydrophobicContact CD2-CG 4.12Å; W71-L82 HydrophobicContact CE3-CD1 3.74Å; W71-L82 HydrophobicContact CE3-CG 4.47Å; W71-L82 HydrophobicContact CG-CD1 4.22Å; W71-L82 HydrophobicContact CG-CD2 4.1Å; W71-L82 HydrophobicContact CG-CG 3.97Å; W71-L82 HydrophobicContact CZ3-CD1 4.11Å; W71-W90 HydrophobicContact CH2-CD2 4.42Å; W71-W90 HydrophobicContact CH2-CG 4.48Å; W71-W90 AromaticContact CZ3-CD1 3.98Å; W71-W90 HydrophobicContact CZ3-CD2 4.32Å; W71-W90 AromaticContact CZ3-CE2 3.93Å; W71-W90 HydrophobicContact CZ3-CG 4.38Å; W71-W90 HydrophobicContact CZ3-CZ2 4.43Å; W71-W90 AromaticContact CZ3-NE1 3.74Å; W71-V112 HydrophobicContact CH2-CB 4.48Å; W71-V112 HydrophobicContact CH2-CG1 4.18Å; W71-V112 HydrophobicContact CH2-CG2 3.56Å; W71-V112 HydrophobicContact CZ2-CG2 3.97Å
72F98.6Very high98.3Very high0 Ų024.3 Ų24.30%013%0.125CC..Hα-helixtrans-60.2-44.2172.5-65.8-20.9000112.5E68 L69 S74 G75 W90 Y116 G117 W120E68-F72 VanDerWaalsContact CD-CZ 3.45Å; E68-F72 HydrophobicContact CG-CD1 4.42Å; E68-F72 HydrophobicContact CG-CD2 4.32Å; E68-F72 HydrophobicContact CG-CE1 3.86Å; E68-F72 HydrophobicContact CG-CE2 3.73Å; E68-F72 HydrophobicContact CG-CZ 3.47Å; E68-F72 VanDerWaalsContact CG-CZ 3.47Å; E68-F72 WeakPolarHBondContact O-CG 3.33Å; E68-F72 PolarHBondContact O-N 3.38Å; L69-F72 PolarHBondContact O-N 3.17Å; F72-S74 VanDerWaalsContact C-N 3.27Å; F72-S74 PolarHBondContact O-N 2.74Å; F72-G75 PolarHBondContact O-N 2.91Å; F72-G75 VanDerWaalsContact O-N 3.13Å; F72-W90 HydrophobicContact CE1-CZ2 4.37Å; F72-W90 HydrophobicContact CZ-CZ2 4.32Å; F72-Y116 HydrophobicContact CD1-CD2 4.45Å; F72-Y116 HydrophobicContact CD1-CG 4.43Å; F72-Y116 AromaticContact CE1-CD2 3.53Å; F72-Y116 HydrophobicContact CE1-CD2 3.53Å; F72-Y116 HydrophobicContact CE1-CE2 4.5Å; F72-Y116 AromaticContact CE1-CG 3.91Å; F72-Y116 HydrophobicContact CE1-CG 3.91Å; F72-Y116 HydrophobicContact CE2-CD2 4.18Å; F72-Y116 HydrophobicContact CE2-CG 4.19Å; F72-Y116 AromaticContact CZ-CD2 3.38Å; F72-Y116 HydrophobicContact CZ-CD2 3.38Å; F72-Y116 HydrophobicContact CZ-CE2 4.01Å; F72-Y116 AromaticContact CZ-CG 3.78Å; F72-Y116 HydrophobicContact CZ-CG 3.78Å; F72-G117 WeakPolarHBondContact O-CA 3.32Å; F72-W120 HydrophobicContact CB-CE3 4.02Å; F72-W120 HydrophobicContact CB-CH2 4.2Å; F72-W120 HydrophobicContact CB-CZ3 3.82Å; F72-W120 HydrophobicContact CD2-CH2 4.06Å; F72-W120 HydrophobicContact CD2-CZ2 4.38Å
73I98.8Very high98.3Very high4 Ų423.1 Ų23.12%0.02113%0.125CC..Hα-helixtrans-60.1-40.4177.6-71.9166.4000110.5L69 L70 W71 G75 R121 L142 L214 M217 I269L69-I73 HydrophobicContact CD1-CD1 4.38Å; L69-I73 HydrophobicContact CG-CD1 4.05Å; L69-I73 VanDerWaalsContact O-CG1 3.3Å; L69-I73 WeakPolarHBondContact O-CG1 3.49Å; L69-I73 PolarHBondContact O-N 2.85Å; L70-I73 PolarHBondContact O-N 3.04Å; W71-I73 PolarHBondContact O-N 3.03Å; I73-G75 PolarHBondContact O-N 3Å; I73-R121 WeakPolarHBondContact O-CD 3.46Å; I73-R121 WeakPolarHBondContact O-CG 3.2Å; I73-R121 PolarHBondContact O-NH1 3Å; I73-L142 HydrophobicContact CB-CD2 4.33Å; I73-L142 HydrophobicContact CG1-CD2 4.01Å; I73-L142 HydrophobicContact CG2-CD2 4.05Å; I73-L214 HydrophobicContact CD1-CD1 4.24Å; I73-L214 HydrophobicContact CG1-CD1 4.44Å; I73-M217 HydrophobicContact CD1-CE 3.26Å; I73-M217 HydrophobicContact CD1-SD 3.96Å; I73-I269 HydrophobicContact CD1-CD1 4.42Å; I73-I269 HydrophobicContact CD1-CG1 4.3Å; I73-I269 HydrophobicContact CG2-CG1 4.09Å; I73-I269 HydrophobicContact CG2-CG2 4.48Å
74S97.9Very high98.3Very high68 Ų6822.9 Ų22.948%0.47614%0.136SC..Hα-helixtrans-64-19.3178.978.60000114.4L70 W71 F72 S76L70-S74 PolarHBondContact O-N 2.93Å; W71-S74 PolarHBondContact O-N 2.81Å; W71-S74 PolarHBondContact O-OG 3.16Å; F72-S74 VanDerWaalsContact C-N 3.27Å; F72-S74 PolarHBondContact O-N 2.74Å; S74-S76 PolarHBondContact O-N 2.81Å; S74-S76 WeakPolarHBondContact OG-CB 3.5Å; S74-S76 PolarHBondContact OG-N 3.43Å
75G98Very high98.3Very high6 Ų627.6 Ų27.66%0.06216%0.156CC..THydrogen-bonded Turntrans80.1-0.6-173.900000114.6W71 F72 I73W71-G75 PolarHBondContact O-N 2.65Å; F72-G75 PolarHBondContact O-N 2.91Å; F72-G75 VanDerWaalsContact O-N 3.13Å; I73-G75 PolarHBondContact O-N 3Å
76S97.8Very high98.3Very high24 Ų2429 Ų2917%0.16817%0.172CC..  trans-63.4147.3179.8179.60000112.3W71 S74 N78 D81W71-S76 VanDerWaalsContact NE1-CB 3.35Å; W71-S76 PolarHBondContact NE1-OG 2.85Å; W71-S76 VanDerWaalsContact NE1-OG 3.11Å; S74-S76 PolarHBondContact O-N 2.81Å; S74-S76 WeakPolarHBondContact OG-CB 3.5Å; S74-S76 PolarHBondContact OG-N 3.43Å; S76-N78 PolarHBondContact OG-N 2.99Å; S76-N78 VanDerWaalsContact OG-N 3.15Å; S76-D81 WeakPolarHBondContact CB-OD2 3.17Å; S76-D81 PolarHBondContact OG-OD2 3.41Å
77T98.1Very high98.2Very high4 Ų428.9 Ų28.93%0.02517%0.171CC..  trans-121.411.2174.857.70000111.7V112 G113 F118 Y127 M130T77-V112 WeakPolarHBondContact O-CG2 3.3Å; T77-V112 PolarHBondContact O-N 2.69Å; T77-G113 VanDerWaalsContact CB-O 3.31Å; T77-G113 WeakPolarHBondContact CB-O 3.43Å; T77-G113 WeakPolarHBondContact CG2-O 3.34Å; T77-F118 HydrophobicContact CG2-CB 3.73Å; T77-F118 HydrophobicContact CG2-CD2 4.44Å; T77-F118 HydrophobicContact CG2-CG 4.48Å; T77-Y127 WeakPolarHBondContact CB-OH 3.5Å; T77-Y127 HydrophobicContact CG2-CE2 3.95Å; T77-Y127 PolarHBondContact OG1-OH 3.45Å; T77-M130 WeakPolarHBondContact OG1-CA 3.41Å; T77-M130 WeakPolarHBondContact OG1-CB 3.47Å
78N98.2Very high98.1Very high34 Ų3433.5 Ų33.518%0.18219%0.192CC..BIsolated β-bridgetrans-96.1108177.2-177.56.4000110.7W71 S76 H80 D81 M130W71-N78 PolarHBondContact NE1-O 2.96Å; S76-N78 PolarHBondContact OG-N 2.99Å; S76-N78 VanDerWaalsContact OG-N 3.15Å; N78-H80 PolarHBondContact O-N 2.89Å; N78-H80 VanDerWaalsContact OD1-CB 3.28Å; N78-H80 WeakPolarHBondContact OD1-CB 3.42Å; N78-H80 PolarHBondContact OD1-CD2 2.92Å; N78-H80 PolarHBondContact OD1-N 3.26Å; N78-D81 PolarHBondContact ND2-OD1 3.07Å; N78-D81 WeakPolarHBondContact O-CB 3.07Å; N78-D81 PolarHBondContact O-N 3.07Å; N78-D81 VanDerWaalsContact O-N 3.16Å; N78-M130 HydrophobicContact CB-CB 4.16Å; N78-M130 HydrophobicContact CB-CG 4.37Å; N78-M130 HydrophobicContact CB-SD 3.72Å; N78-M130 VanDerWaalsContact CG-SD 3.59Å
79A98.1Very high98Very high1 Ų135.1 Ų35.11%0.00820%0.201CC..THydrogen-bonded Turntrans-62.9-20.6177.600000113.2D81 L82 S83 W90 S94 G110 V112A79-D81 PolarHBondContact O-N 3.43Å; A79-L82 WeakPolarHBondContact O-CB 3.21Å; A79-L82 PolarHBondContact O-N 3.25Å; A79-S83 PolarHBondContact O-N 3.4Å; A79-S83 VanDerWaalsContact O-N 3.09Å; A79-W90 HydrophobicContact CB-CB 3.9Å; A79-S94 WeakPolarHBondContact CB-OG 3.33Å; A79-G110 WeakPolarHBondContact CB-O 3.24Å; A79-G110 PolarHBondContact N-O 2.79Å; A79-V112 HydrophobicContact CB-CG1 4.29Å
80H98.2Very high97.8Very high87 Ų8735.9 Ų35.940%0.40320%0.204SC..Hα-helixtrans-65.2-23.2176.1-60.1-61.3000113.1N78 L82 S83 S84 E109N78-H80 PolarHBondContact O-N 2.89Å; N78-H80 VanDerWaalsContact OD1-CB 3.28Å; N78-H80 WeakPolarHBondContact OD1-CB 3.42Å; N78-H80 PolarHBondContact OD1-CD2 2.92Å; N78-H80 PolarHBondContact OD1-N 3.26Å; H80-L82 PolarHBondContact O-N 2.84Å; H80-S83 WeakPolarHBondContact CA-OG 3.18Å; H80-S83 PolarHBondContact O-N 2.97Å; H80-S83 PolarHBondContact O-OG 3.35Å; H80-S84 WeakPolarHBondContact O-CB 3.48Å; H80-S84 PolarHBondContact O-N 3.16Å; H80-S84 PolarHBondContact O-OG 2.68Å; H80-E109 PolarHBondContact NE2-O 3.12Å
81D97.9Very high97.8Very high63 Ų6337.6 Ų37.634%0.33721%0.213SC..Hα-helixtrans-63.4-31173.3-62.1-14.7000111.4S76 N78 A79 S84S76-D81 WeakPolarHBondContact CB-OD2 3.17Å; S76-D81 PolarHBondContact OG-OD2 3.41Å; N78-D81 PolarHBondContact ND2-OD1 3.07Å; N78-D81 WeakPolarHBondContact O-CB 3.07Å; N78-D81 PolarHBondContact O-N 3.07Å; N78-D81 VanDerWaalsContact O-N 3.16Å; A79-D81 PolarHBondContact O-N 3.43Å; D81-S84 PolarHBondContact O-OG 3.4Å; D81-S84 VanDerWaalsContact O-OG 3.13Å
82L98.2Very high97.6Very high2 Ų242 Ų421%0.0123%0.234CC..Hα-helixtrans-83.5-46.5175-67.5174.3000111.6E67 W71 A79 H80 S84 K85 G86 V87 W90E67-L82 HydrophobicContact CB-CD2 3.97Å; E67-L82 WeakPolarHBondContact O-CD2 3.43Å; W71-L82 HydrophobicContact CB-CD2 3.75Å; W71-L82 HydrophobicContact CB-CG 4.19Å; W71-L82 HydrophobicContact CD2-CD1 3.86Å; W71-L82 HydrophobicContact CD2-CG 4.12Å; W71-L82 HydrophobicContact CE3-CD1 3.74Å; W71-L82 HydrophobicContact CE3-CG 4.47Å; W71-L82 HydrophobicContact CG-CD1 4.22Å; W71-L82 HydrophobicContact CG-CD2 4.1Å; W71-L82 HydrophobicContact CG-CG 3.97Å; W71-L82 HydrophobicContact CZ3-CD1 4.11Å; A79-L82 WeakPolarHBondContact O-CB 3.21Å; A79-L82 PolarHBondContact O-N 3.25Å; H80-L82 PolarHBondContact O-N 2.84Å; L82-S84 VanDerWaalsContact C-N 3.3Å; L82-S84 PolarHBondContact O-N 3.42Å; L82-K85 CarbonylContact O-C 3.45Å; L82-K85 WeakPolarHBondContact O-CA 3.34Å; L82-K85 WeakPolarHBondContact O-CB 3.46Å; L82-K85 PolarHBondContact O-N 2.96Å; L82-G86 PolarHBondContact O-N 3.28Å; L82-V87 CarbonylContact C-O 3.57Å; L82-V87 HydrophobicContact CB-CB 4.17Å; L82-V87 HydrophobicContact CB-CG1 4.34Å; L82-V87 WeakPolarHBondContact CB-O 3.36Å; L82-V87 HydrophobicContact CD2-CG1 4.39Å; L82-V87 PolarHBondContact O-N 3.03Å; L82-W90 HydrophobicContact CD1-CG 4.36Å
83S97.9Very high97.4Very high27 Ų2742.6 Ų42.619%0.18924%0.237CC..Hα-helixtrans-65.5-33.8-176.474.80000112A79 H80 K85 G86 V87A79-S83 PolarHBondContact O-N 3.4Å; A79-S83 VanDerWaalsContact O-N 3.09Å; H80-S83 WeakPolarHBondContact CA-OG 3.18Å; H80-S83 PolarHBondContact O-N 2.97Å; H80-S83 PolarHBondContact O-OG 3.35Å; S83-K85 PolarHBondContact O-N 3.42Å; S83-G86 WeakPolarHBondContact O-CA 3.46Å; S83-G86 PolarHBondContact O-N 3.28Å; S83-V87 WeakPolarHBondContact CA-O 3.23Å; S83-V87 PolarHBondContact N-O 3.07Å
84S97.9Very high97.3Very high95 Ų9542.6 Ų42.666%0.66424%0.238SC*.THydrogen-bonded Turntrans-61.8-23.517264.30000113.5H80 D81 L82H80-S84 WeakPolarHBondContact O-CB 3.48Å; H80-S84 PolarHBondContact O-N 3.16Å; H80-S84 PolarHBondContact O-OG 2.68Å; D81-S84 PolarHBondContact O-OG 3.4Å; D81-S84 VanDerWaalsContact O-OG 3.13Å; L82-S84 VanDerWaalsContact C-N 3.3Å; L82-S84 PolarHBondContact O-N 3.42Å
85K97.7Very high97.3Very high98 Ų9840.1 Ų40.143%0.42622%0.22SC..THydrogen-bonded Turntrans-93.77.1171.7-58.3-174.1-169.4-176.20112.9K63 E67 L82 S83K63-K85 WeakPolarHBondContact CE-O 3.47Å; K63-K85 PolarHBondContact NZ-O 3.15Å; E67-K85 VanDerWaalsContact CD-CD 3.45Å; E67-K85 HydrophobicContact CG-CD 4.35Å; E67-K85 WeakPolarHBondContact OE2-CD 3.05Å; E67-K85 WeakPolarHBondContact OE2-CE 3.47Å; E67-K85 IonicContact OE2-NZ 3.76Å; E67-K85 PolarHBondContact OE2-NZ 2.86Å; L82-K85 CarbonylContact O-C 3.45Å; L82-K85 WeakPolarHBondContact O-CA 3.34Å; L82-K85 WeakPolarHBondContact O-CB 3.46Å; L82-K85 PolarHBondContact O-N 2.96Å; S83-K85 PolarHBondContact O-N 3.42Å
86G97.9Very high97.3Very high31 Ų3143 Ų4332%0.3223%0.229SC..THydrogen-bonded Turntrans73.926.6-177.200000113.9Y61 L82 S83Y61-G86 PolarHBondContact OH-O 3.48Å; L82-G86 PolarHBondContact O-N 3.28Å; S83-G86 WeakPolarHBondContact O-CA 3.46Å; S83-G86 PolarHBondContact O-N 3.28Å
87V98.1Very high97.3Very high0 Ų047.4 Ų47.40%025%0.251CS..  trans-111104.5175178.40000109Y61 K63 E67 L82 S83 I89Y61-V87 HydrophobicContact CE1-CG1 4.41Å; K63-V87 HydrophobicContact CD-CG2 4.49Å; K63-V87 HydrophobicContact CG-CG2 4.18Å; E67-V87 HydrophobicContact CB-CG2 3.94Å; E67-V87 HydrophobicContact CG-CG2 3.96Å; L82-V87 CarbonylContact C-O 3.57Å; L82-V87 HydrophobicContact CB-CB 4.17Å; L82-V87 HydrophobicContact CB-CG1 4.34Å; L82-V87 WeakPolarHBondContact CB-O 3.36Å; L82-V87 HydrophobicContact CD2-CG1 4.39Å; L82-V87 PolarHBondContact O-N 3.03Å; S83-V87 WeakPolarHBondContact CA-O 3.23Å; S83-V87 PolarHBondContact N-O 3.07Å; V87-I89 HydrophobicContact CG1-CD1 3.99Å; V87-I89 HydrophobicContact CG1-CG1 3.98Å; V87-I89 HydrophobicContact CG1-CG2 4.28Å
88H96.9Very high97.2Very high112 Ų11247.8 Ų47.852%0.51925%0.252SS..  trans-103.722.6-169.5-61-76.8000114W90 D91H88-W90 VanDerWaalsContact C-N 3.26Å; H88-W90 PolarHBondContact O-N 2.84Å; H88-D91 WeakPolarHBondContact CA-OD1 3.4Å; H88-D91 WeakPolarHBondContact CB-OD2 3.49Å; H88-D91 IonicContact CE1-OD2 3.89Å; H88-D91 IonicContact CG-OD2 2.66Å; H88-D91 IonicContact ND1-OD1 2.82Å; H88-D91 IonicContact ND1-OD2 3.13Å; H88-D91 PolarHBondContact ND1-OD2 2.67Å
89I94.9Very high97.2Very high51 Ų5146.2 Ų46.226%0.26224%0.244SC..SBendtrans-73.7-17.8-170.765.2-174.9000113.2Y61 E68 V87 F206Y61-I89 HydrophobicContact CD1-CG2 4.23Å; Y61-I89 HydrophobicContact CE1-CG2 4.12Å; E68-I89 HydrophobicContact CB-CD1 3.95Å; E68-I89 HydrophobicContact CG-CD1 4.11Å; E68-I89 WeakPolarHBondContact OE1-CD1 3.43Å; V87-I89 HydrophobicContact CG1-CD1 3.99Å; V87-I89 HydrophobicContact CG1-CG1 3.98Å; V87-I89 HydrophobicContact CG1-CG2 4.28Å; I89-F206 HydrophobicContact CD1-CZ 3.89Å
90W96.4Very high97.2Very high15 Ų1548.7 Ų48.76%0.05726%0.257CS..SBendtrans-103.5-14177.7-77.692.2000113.9E68 W71 F72 A79 L82 H88 Q92 N93 S94 V112 Y116 L173E68-W90 PolarHBondContact OE1-NE1 2.68Å; W71-W90 HydrophobicContact CH2-CD2 4.42Å; W71-W90 HydrophobicContact CH2-CG 4.48Å; W71-W90 AromaticContact CZ3-CD1 3.98Å; W71-W90 HydrophobicContact CZ3-CD2 4.32Å; W71-W90 AromaticContact CZ3-CE2 3.93Å; W71-W90 HydrophobicContact CZ3-CG 4.38Å; W71-W90 HydrophobicContact CZ3-CZ2 4.43Å; W71-W90 AromaticContact CZ3-NE1 3.74Å; F72-W90 HydrophobicContact CE1-CZ2 4.37Å; F72-W90 HydrophobicContact CZ-CZ2 4.32Å; A79-W90 HydrophobicContact CB-CB 3.9Å; L82-W90 HydrophobicContact CD1-CG 4.36Å; H88-W90 VanDerWaalsContact C-N 3.26Å; H88-W90 PolarHBondContact O-N 2.84Å; W90-Q92 VanDerWaalsContact C-N 3.31Å; W90-Q92 PolarHBondContact O-N 3.21Å; W90-N93 HydrophobicContact CE3-CB 4.29Å; W90-N93 CarbonylContact O-C 3.56Å; W90-N93 PolarHBondContact O-N 3.46Å; W90-S94 PolarHBondContact O-N 2.67Å; W90-S94 PolarHBondContact O-OG 3.41Å; W90-S94 VanDerWaalsContact O-OG 3.07Å; W90-V112 HydrophobicContact CD2-CG1 4.24Å; W90-V112 HydrophobicContact CE3-CB 4.3Å; W90-V112 HydrophobicContact CE3-CG1 3.61Å; W90-V112 HydrophobicContact CZ3-CB 4.38Å; W90-V112 HydrophobicContact CZ3-CG1 4.18Å; W90-Y116 HydrophobicContact CH2-CD2 4.18Å; W90-Y116 AromaticContact CH2-CE2 3.84Å; W90-Y116 HydrophobicContact CH2-CE2 3.84Å; W90-Y116 HydrophobicContact CZ2-CD2 4.03Å; W90-Y116 AromaticContact CZ2-CE2 3.82Å; W90-Y116 HydrophobicContact CZ2-CE2 3.82Å; W90-L173 HydrophobicContact CZ3-CB 4.29Å; W90-L173 HydrophobicContact CZ3-CD1 4.33Å
91D96.8Very high97.1Very high58 Ų5852 Ų5231%0.3127%0.273SS..THydrogen-bonded Turntrans-50.6-47.2-173.3-66.818.7000112.7H88 N93 S94 S95H88-D91 WeakPolarHBondContact CA-OD1 3.4Å; H88-D91 WeakPolarHBondContact CB-OD2 3.49Å; H88-D91 IonicContact CE1-OD2 3.89Å; H88-D91 IonicContact CG-OD2 2.66Å; H88-D91 IonicContact ND1-OD1 2.82Å; H88-D91 IonicContact ND1-OD2 3.13Å; H88-D91 PolarHBondContact ND1-OD2 2.67Å; D91-N93 VanDerWaalsContact C-N 3.35Å; D91-N93 PolarHBondContact O-N 3.19Å; D91-S94 CarbonylContact O-C 3.58Å; D91-S94 PolarHBondContact O-N 2.99Å; D91-S94 PolarHBondContact O-OG 3.39Å; D91-S95 PolarHBondContact O-N 3.35Å
92Q95Very high97Very high102 Ų10252.5 Ų52.548%0.47727%0.27SS..THydrogen-bonded Turntrans-64.5-40.7-179.6-173.660.838.400111.9W90 S94 S95 F98 M292 V294W90-Q92 VanDerWaalsContact C-N 3.31Å; W90-Q92 PolarHBondContact O-N 3.21Å; Q92-S94 VanDerWaalsContact C-N 3.31Å; Q92-S95 PolarHBondContact O-OG 2.91Å; Q92-F98 VanDerWaalsContact O-CB 3.23Å; Q92-F98 WeakPolarHBondContact O-CB 3.46Å; Q92-M292 HydrophobicContact CB-CE 4.41Å; Q92-V294 HydrophobicContact CG-CG1 4.29Å
93N94.9Very high96.9Very high12 Ų1254 Ų546%0.06429%0.286CS..THydrogen-bonded Turntrans-80.8-12.4-177.6-65.4118.4000113.5W90 D91 F98 A172 L173W90-N93 HydrophobicContact CE3-CB 4.29Å; W90-N93 CarbonylContact O-C 3.56Å; W90-N93 PolarHBondContact O-N 3.46Å; D91-N93 VanDerWaalsContact C-N 3.35Å; D91-N93 PolarHBondContact O-N 3.19Å; N93-F98 HydrophobicContact CB-CD1 4.4Å; N93-F98 HydrophobicContact CB-CE1 4.19Å; N93-F98 WeakPolarHBondContact ND2-CE2 3.1Å; N93-F98 WeakPolarHBondContact ND2-CZ 3.4Å; N93-F98 WeakPolarHBondContact O-CD1 3.3Å; N93-A172 WeakPolarHBondContact O-CB 3.11Å; N93-L173 HydrophobicContact CB-CD1 3.76Å; N93-L173 HydrophobicContact CB-CG 4.13Å; N93-L173 WeakPolarHBondContact ND2-CD1 3.48Å; N93-L173 WeakPolarHBondContact OD1-CD1 3.39Å
94S96.6Very high96.9Very high5 Ų553 Ų534%0.03528%0.278CS..THydrogen-bonded Turntrans-1117.817363.90000113.3A79 W90 D91 Q92 E109 G110A79-S94 WeakPolarHBondContact CB-OG 3.33Å; W90-S94 PolarHBondContact O-N 2.67Å; W90-S94 PolarHBondContact O-OG 3.41Å; W90-S94 VanDerWaalsContact O-OG 3.07Å; D91-S94 CarbonylContact O-C 3.58Å; D91-S94 PolarHBondContact O-N 2.99Å; D91-S94 PolarHBondContact O-OG 3.39Å; Q92-S94 VanDerWaalsContact C-N 3.31Å; S94-E109 WeakPolarHBondContact O-CG 3.08Å; S94-G110 PolarHBondContact O-N 3.05Å
95S97.5Very high96.9Very high16 Ų1656.2 Ų56.211%0.11228%0.277CS..SBendtrans-66.4154176.765.70000111.3D91 Q92 D97 F98 L99D91-S95 PolarHBondContact O-N 3.35Å; Q92-S95 PolarHBondContact O-OG 2.91Å; S95-D97 VanDerWaalsContact C-N 3.33Å; S95-D97 PolarHBondContact O-N 3.08Å; S95-F98 PolarHBondContact O-N 3.07Å; S95-F98 VanDerWaalsContact OG-CB 3.28Å; S95-F98 WeakPolarHBondContact OG-CB 3.47Å; S95-F98 PolarHBondContact OG-N 3.11Å; S95-L99 WeakPolarHBondContact O-CG 3.38Å; S95-L99 PolarHBondContact O-N 3.49Å
96R97.9Very high96.8Very high65 Ų6558 Ų5825%0.24529%0.287CS..Hα-helixtrans-52.6-50.1177-179.568.2-85.1151.9-1.2112.1F98 L99 D100 L104 Y107R96-F98 VanDerWaalsContact C-N 3.32Å; R96-F98 PolarHBondContact O-N 2.94Å; R96-L99 PolarHBondContact O-N 3.45Å; R96-D100 IonicContact CZ-OD1 3.87Å; R96-D100 VanDerWaalsContact NE-CG 3.33Å; R96-D100 IonicContact NE-OD1 3.49Å; R96-D100 PolarHBondContact NE-OD1 2.68Å; R96-D100 IonicContact NE-OD2 3.61Å; R96-D100 PolarHBondContact NE-OD2 2.94Å; R96-D100 IonicContact NH2-OD1 2.83Å; R96-D100 PolarHBondContact NH2-OD1 3.24Å; R96-D100 WeakPolarHBondContact O-CB 3.34Å; R96-D100 VanDerWaalsContact O-CG 3.26Å; R96-D100 PolarHBondContact O-N 2.88Å; R96-L104 PolarHBondContact NH2-O 3.3Å; R96-Y107 PolarHBondContact NH1-O 3.28Å
97D97.7Very high96.8Very high117 Ų11757.2 Ų57.263%0.62627%0.274SS*.Hα-helixtrans-58.6-42.6-179.2-71.7-6.2000112S95 D100 Q101S95-D97 VanDerWaalsContact C-N 3.33Å; S95-D97 PolarHBondContact O-N 3.08Å; D97-D100 PolarHBondContact O-N 3.14Å; D97-Q101 VanDerWaalsContact O-CG 3.29Å; D97-Q101 WeakPolarHBondContact O-CG 3.46Å; D97-Q101 PolarHBondContact O-N 3.16Å
98F96.7Very high96.8Very high13 Ų1361 Ų616%0.05730%0.3CS..Hα-helixtrans-71.5-40.8-179.4-170.4-85.5000112Q92 N93 S95 R96 D100 Q101 R102 A172 L173 V294Q92-F98 VanDerWaalsContact O-CB 3.23Å; Q92-F98 WeakPolarHBondContact O-CB 3.46Å; N93-F98 HydrophobicContact CB-CD1 4.4Å; N93-F98 HydrophobicContact CB-CE1 4.19Å; N93-F98 WeakPolarHBondContact ND2-CE2 3.1Å; N93-F98 WeakPolarHBondContact ND2-CZ 3.4Å; N93-F98 WeakPolarHBondContact O-CD1 3.3Å; S95-F98 PolarHBondContact O-N 3.07Å; S95-F98 VanDerWaalsContact OG-CB 3.28Å; S95-F98 WeakPolarHBondContact OG-CB 3.47Å; S95-F98 PolarHBondContact OG-N 3.11Å; R96-F98 VanDerWaalsContact C-N 3.32Å; R96-F98 PolarHBondContact O-N 2.94Å; F98-D100 VanDerWaalsContact C-N 3.32Å; F98-D100 PolarHBondContact O-N 3.42Å; F98-Q101 PolarHBondContact O-N 2.92Å; F98-R102 HydrophobicContact CD1-CG 4.2Å; F98-R102 HydrophobicContact CE1-CG 3.9Å; F98-R102 WeakPolarHBondContact O-CG 3.41Å; F98-R102 PolarHBondContact O-N 3.15Å; F98-R102 VanDerWaalsContact O-N 3.08Å; F98-A172 VanDerWaalsContact CE1-O 3.25Å; F98-A172 WeakPolarHBondContact CE1-O 3.16Å; F98-L173 HydrophobicContact CE1-CD2 4.29Å; F98-L173 HydrophobicContact CE1-CG 4.29Å; F98-L173 HydrophobicContact CZ-CD2 3.78Å; F98-L173 HydrophobicContact CZ-CG 4.18Å; F98-V294 HydrophobicContact CE2-CG1 4.41Å
99L98Very high96.9Very high0 Ų060.9 Ų60.90%030%0.3CS..Hα-helixtrans-62.7-39.3174.9-68.7175.2000111.5S95 R96 R102 G103 L104 Y107 A172S95-L99 WeakPolarHBondContact O-CG 3.38Å; S95-L99 PolarHBondContact O-N 3.49Å; R96-L99 PolarHBondContact O-N 3.45Å; L99-R102 CarbonylContact O-C 3.52Å; L99-R102 PolarHBondContact O-N 2.88Å; L99-R102 VanDerWaalsContact O-N 3.15Å; L99-G103 PolarHBondContact O-N 3.32Å; L99-G103 VanDerWaalsContact O-N 3.16Å; L99-L104 HydrophobicContact CB-CB 4.28Å; L99-L104 HydrophobicContact CD2-CB 4.21Å; L99-L104 HydrophobicContact CD2-CD1 3.93Å; L99-L104 PolarHBondContact O-N 3.15Å; L99-Y107 HydrophobicContact CD2-CD2 4.38Å; L99-A172 HydrophobicContact CD2-CB 3.9Å
100D97.8Very high97Very high53 Ų5358.4 Ų58.428%0.28329%0.288SS..Hα-helixtrans-64.6-43.2175.8-71.3-9.4000111.8R96 D97 F98 R102 G103 Y105R96-D100 IonicContact CZ-OD1 3.87Å; R96-D100 VanDerWaalsContact NE-CG 3.33Å; R96-D100 IonicContact NE-OD1 3.49Å; R96-D100 PolarHBondContact NE-OD1 2.68Å; R96-D100 IonicContact NE-OD2 3.61Å; R96-D100 PolarHBondContact NE-OD2 2.94Å; R96-D100 IonicContact NH2-OD1 2.83Å; R96-D100 PolarHBondContact NH2-OD1 3.24Å; R96-D100 WeakPolarHBondContact O-CB 3.34Å; R96-D100 VanDerWaalsContact O-CG 3.26Å; R96-D100 PolarHBondContact O-N 2.88Å; D97-D100 PolarHBondContact O-N 3.14Å; F98-D100 VanDerWaalsContact C-N 3.32Å; F98-D100 PolarHBondContact O-N 3.42Å; D100-R102 PolarHBondContact O-N 3.4Å; D100-G103 PolarHBondContact O-N 3.38Å; D100-Y105 HydrophobicContact CB-CD1 4.09Å; D100-Y105 HydrophobicContact CB-CE1 3.88Å; D100-Y105 WeakPolarHBondContact O-CE1 3.38Å; D100-Y105 PolarHBondContact O-OH 3.47Å; D100-Y105 WeakPolarHBondContact OD1-CD1 3.15Å
101Q96.2Very high97.1Very high157 Ų15758 Ų5873%0.73429%0.286SS*.Hα-helixtrans-59.7-30.3173.1-73172.511.300112.6D97 F98 G103D97-Q101 VanDerWaalsContact O-CG 3.29Å; D97-Q101 WeakPolarHBondContact O-CG 3.46Å; D97-Q101 PolarHBondContact O-N 3.16Å; F98-Q101 PolarHBondContact O-N 2.92Å; Q101-G103 VanDerWaalsContact C-N 3.33Å
102R95.2Very high97.2Very high74 Ų7455.2 Ų55.228%0.27927%0.272SS..THydrogen-bonded Turntrans-83.7-2.6174.8-70.2-58.1-50-79-7.1114F98 L99 D100 L104 T171 A172F98-R102 HydrophobicContact CD1-CG 4.2Å; F98-R102 HydrophobicContact CE1-CG 3.9Å; F98-R102 WeakPolarHBondContact O-CG 3.41Å; F98-R102 PolarHBondContact O-N 3.15Å; F98-R102 VanDerWaalsContact O-N 3.08Å; L99-R102 CarbonylContact O-C 3.52Å; L99-R102 PolarHBondContact O-N 2.88Å; L99-R102 VanDerWaalsContact O-N 3.15Å; D100-R102 PolarHBondContact O-N 3.4Å; R102-L104 VanDerWaalsContact C-N 3.27Å; R102-L104 HydrophobicContact CB-CD1 4Å; R102-L104 HydrophobicContact CB-CG 4.06Å; R102-T171 VanDerWaalsContact CZ-O 3.31Å; R102-T171 PolarHBondContact NH1-O 3.23Å; R102-T171 PolarHBondContact NH2-O 2.85Å; R102-T171 VanDerWaalsContact NH2-O 3.12Å; R102-A172 VanDerWaalsContact NH1-C 3.25Å; R102-A172 PolarHBondContact NH1-O 3.02Å
103G97.6Very high97.3Very high34 Ų3450.4 Ų50.435%0.35125%0.249SC..THydrogen-bonded Turntrans75.313.3-176.300000114.2L99 D100 Q101 Y105L99-G103 PolarHBondContact O-N 3.32Å; L99-G103 VanDerWaalsContact O-N 3.16Å; D100-G103 PolarHBondContact O-N 3.38Å; Q101-G103 VanDerWaalsContact C-N 3.33Å; G103-Y105 VanDerWaalsContact C-N 3.25Å; G103-Y105 WeakPolarHBondContact O-CD2 3.32Å; G103-Y105 PolarHBondContact O-N 3.27Å
104L97.7Very high97.5Very high4 Ų449.8 Ų49.82%0.02125%0.246CC..  trans-91.546-178-60.7173.2000111.2R96 L99 R102 H106 Y107 A172R96-L104 PolarHBondContact NH2-O 3.3Å; L99-L104 HydrophobicContact CB-CB 4.28Å; L99-L104 HydrophobicContact CD2-CB 4.21Å; L99-L104 HydrophobicContact CD2-CD1 3.93Å; L99-L104 PolarHBondContact O-N 3.15Å; R102-L104 VanDerWaalsContact C-N 3.27Å; R102-L104 HydrophobicContact CB-CD1 4Å; R102-L104 HydrophobicContact CB-CG 4.06Å; L104-H106 PolarHBondContact O-N 2.91Å; L104-H106 VanDerWaalsContact O-N 3.09Å; L104-Y107 HydrophobicContact CB-CD2 4.08Å; L104-Y107 HydrophobicContact CB-CG 4.21Å; L104-Y107 HydrophobicContact CD1-CD2 4.03Å; L104-Y107 HydrophobicContact CD1-CE2 4.01Å; L104-Y107 HydrophobicContact CD2-CD2 4.42Å; L104-Y107 HydrophobicContact CD2-CE2 4.11Å; L104-Y107 HydrophobicContact CG-CD2 4.41Å; L104-Y107 HydrophobicContact CG-CE2 4.47Å; L104-Y107 WeakPolarHBondContact O-CB 3.48Å; L104-Y107 PolarHBondContact O-N 3.17Å; L104-A172 HydrophobicContact CD1-CB 4.5Å
105Y97.1Very high97.4Very high164 Ų16449.6 Ų49.664%0.64325%0.245SC*.THydrogen-bonded Turntrans-58.6-25.8-177.2-49.6-69.9000113.7D100 G103D100-Y105 HydrophobicContact CB-CD1 4.09Å; D100-Y105 HydrophobicContact CB-CE1 3.88Å; D100-Y105 WeakPolarHBondContact O-CE1 3.38Å; D100-Y105 PolarHBondContact O-OH 3.47Å; D100-Y105 WeakPolarHBondContact OD1-CD1 3.15Å; G103-Y105 VanDerWaalsContact C-N 3.25Å; G103-Y105 WeakPolarHBondContact O-CD2 3.32Å; G103-Y105 PolarHBondContact O-N 3.27Å
106H96.4Very high97.5Very high135 Ų13549.6 Ų49.663%0.62524%0.242SC*.THydrogen-bonded Turntrans-84.3-9.9-178.159.2-77.9000113.3L104L104-H106 PolarHBondContact O-N 2.91Å; L104-H106 VanDerWaalsContact O-N 3.09Å
107Y98Very high97.4Very high15 Ų1546.6 Ų46.66%0.05923%0.231CC..SBendtrans-81.6144.4174.1-7810.8000110.4R96 L99 L104 D111 Y127 L170R96-Y107 PolarHBondContact NH1-O 3.28Å; L99-Y107 HydrophobicContact CD2-CD2 4.38Å; L104-Y107 HydrophobicContact CB-CD2 4.08Å; L104-Y107 HydrophobicContact CB-CG 4.21Å; L104-Y107 HydrophobicContact CD1-CD2 4.03Å; L104-Y107 HydrophobicContact CD1-CE2 4.01Å; L104-Y107 HydrophobicContact CD2-CD2 4.42Å; L104-Y107 HydrophobicContact CD2-CE2 4.11Å; L104-Y107 HydrophobicContact CG-CD2 4.41Å; L104-Y107 HydrophobicContact CG-CE2 4.47Å; L104-Y107 WeakPolarHBondContact O-CB 3.48Å; L104-Y107 PolarHBondContact O-N 3.17Å; Y107-D111 HydrophobicContact CD2-CB 4.13Å; Y107-D111 HydrophobicContact CG-CB 4.23Å; Y107-Y127 HydrophobicContact CE1-CD1 4.19Å; Y107-Y127 AromaticContact CE1-CE1 3.98Å; Y107-Y127 HydrophobicContact CE1-CE1 3.98Å; Y107-Y127 HydrophobicContact CE2-CE1 4.15Å; Y107-Y127 AromaticContact CZ-CD1 3.82Å; Y107-Y127 AromaticContact CZ-CE1 3.58Å; Y107-Y127 WeakPolarHBondContact OH-CD1 3.3Å; Y107-Y127 WeakPolarHBondContact OH-CE1 3.5Å; Y107-L170 VanDerWaalsContact CE2-O 3.22Å; Y107-L170 WeakPolarHBondContact CE2-O 3.4Å; Y107-L170 PolarHBondContact OH-O 3.01Å
108S97.6Very high97.5Very high79 Ų7941 Ų4155%0.55220%0.202SC*.PPolyproline II helixtrans-78.3153167.7-62.70000109.9G110 D111S108-G110 PolarHBondContact O-N 2.91Å; S108-D111 VanDerWaalsContact O-CB 3.23Å; S108-D111 WeakPolarHBondContact O-CB 3.44Å; S108-D111 PolarHBondContact O-N 3.14Å
109E98Very high97.6Very high109 Ų10940.5 Ų40.551%0.50920%0.2SC..THydrogen-bonded Turntrans-57.2133.7175.4-175.5170.9-176.700110.9H80 S94H80-E109 PolarHBondContact NE2-O 3.12Å; S94-E109 WeakPolarHBondContact O-CG 3.08Å
110G97.9Very high97.6Very high0 Ų040.6 Ų40.60%020%0.2CC..THydrogen-bonded Turntrans96.3-17.5-171.600000114.7A79 S94 S108 V112A79-G110 WeakPolarHBondContact CB-O 3.24Å; A79-G110 PolarHBondContact N-O 2.79Å; S94-G110 PolarHBondContact O-N 3.05Å; S108-G110 PolarHBondContact O-N 2.91Å; G110-V112 PolarHBondContact O-N 3Å
111D98.4Very high97.6Very high6 Ų639.2 Ų39.23%0.03219%0.191CC..BIsolated β-bridgetrans-77.8112.7176.9-166.5-33.7000110.3Y107 S108 G113 Y127 M130Y107-D111 HydrophobicContact CD2-CB 4.13Å; Y107-D111 HydrophobicContact CG-CB 4.23Å; S108-D111 VanDerWaalsContact O-CB 3.23Å; S108-D111 WeakPolarHBondContact O-CB 3.44Å; S108-D111 PolarHBondContact O-N 3.14Å; D111-G113 VanDerWaalsContact C-N 3.29Å; D111-G113 WeakPolarHBondContact OD1-CA 3.41Å; D111-G113 PolarHBondContact OD1-N 2.9Å; D111-Y127 PolarHBondContact OD1-OH 3.11Å; D111-Y127 PolarHBondContact OD2-OH 3.16Å; D111-M130 HydrophobicContact CB-CB 4.31Å; D111-M130 HydrophobicContact CB-CE 3.89Å; D111-M130 HydrophobicContact CB-CG 4.04Å; D111-M130 HydrophobicContact CB-SD 3.75Å; D111-M130 PolarHBondContact OD2-N 3.35Å
112V98.1Very high97.8Very high0 Ų033.3 Ų33.30%016%0.163CC..  trans-86.61.3179.1-59.90000113.6W71 T77 A79 W90 G110 A115 A172W71-V112 HydrophobicContact CH2-CB 4.48Å; W71-V112 HydrophobicContact CH2-CG1 4.18Å; W71-V112 HydrophobicContact CH2-CG2 3.56Å; W71-V112 HydrophobicContact CZ2-CG2 3.97Å; T77-V112 WeakPolarHBondContact O-CG2 3.3Å; T77-V112 PolarHBondContact O-N 2.69Å; A79-V112 HydrophobicContact CB-CG1 4.29Å; W90-V112 HydrophobicContact CD2-CG1 4.24Å; W90-V112 HydrophobicContact CE3-CB 4.3Å; W90-V112 HydrophobicContact CE3-CG1 3.61Å; W90-V112 HydrophobicContact CZ3-CB 4.38Å; W90-V112 HydrophobicContact CZ3-CG1 4.18Å; G110-V112 PolarHBondContact O-N 3Å; V112-A115 HydrophobicContact CB-CB 4.43Å; V112-A115 HydrophobicContact CG2-CB 3.78Å; V112-A172 HydrophobicContact CB-CB 4.31Å; V112-A172 WeakPolarHBondContact O-CB 3.32Å; V112-A172 PolarHBondContact O-N 2.89Å
113G98.2Very high97.9Very high0 Ų032.1 Ų32.10%016%0.16CC..  trans72.1-169-171.100000113T77 D111 A115T77-G113 VanDerWaalsContact CB-O 3.31Å; T77-G113 WeakPolarHBondContact CB-O 3.43Å; T77-G113 WeakPolarHBondContact CG2-O 3.34Å; D111-G113 VanDerWaalsContact C-N 3.29Å; D111-G113 WeakPolarHBondContact OD1-CA 3.41Å; D111-G113 PolarHBondContact OD1-N 2.9Å; G113-A115 PolarHBondContact O-N 3.11Å
114P98.1Very high97.9Very high0 Ų033.1 Ų33.10%017%0.17CC..SBendtrans-72.662.7179.432.4-36.8000112F118 Q119 Y127 D167 L170 T171P114-F118 HydrophobicContact CB-CB 4.2Å; P114-F118 HydrophobicContact CB-CD1 3.26Å; P114-F118 HydrophobicContact CB-CD2 4.49Å; P114-F118 HydrophobicContact CB-CE1 3.63Å; P114-F118 HydrophobicContact CB-CG 3.73Å; P114-F118 HydrophobicContact CB-CZ 4.38Å; P114-Q119 WeakPolarHBondContact O-CG 3.37Å; P114-Q119 PolarHBondContact O-NE2 3.01Å; P114-Y127 HydrophobicContact CB-CD2 3.75Å; P114-Y127 HydrophobicContact CB-CE2 4.41Å; P114-Y127 HydrophobicContact CB-CG 3.98Å; P114-Y127 HydrophobicContact CG-CD2 4.31Å; P114-Y127 HydrophobicContact CG-CG 4.05Å; P114-D167 HydrophobicContact CG-CB 3.89Å; P114-L170 HydrophobicContact CG-CB 3.74Å; P114-L170 HydrophobicContact CG-CD1 4.35Å; P114-T171 HydrophobicContact CG-CG2 4.15Å; P114-T171 WeakPolarHBondContact O-CG2 3.41Å
115A96.4Very high98Very high1 Ų133.3 Ų33.31%0.00817%0.172CC..  trans-81.5-157.8-179.800000111.6V112 G113 G117 F118 Q119V112-A115 HydrophobicContact CB-CB 4.43Å; V112-A115 HydrophobicContact CG2-CB 3.78Å; G113-A115 PolarHBondContact O-N 3.11Å; A115-G117 PolarHBondContact O-N 2.86Å; A115-F118 PolarHBondContact O-N 3.3Å; A115-Q119 WeakPolarHBondContact O-CG 3.34Å; A115-Q119 PolarHBondContact O-N 3.47Å
116Y98.2Very high98Very high15 Ų1532.4 Ų32.46%0.05917%0.173CC..Hα-helixtrans-50.1-54.3-167.7-59.2-82.8000114.9F72 W90 F118 Q119 W120 A162 P175 C176 H177F72-Y116 HydrophobicContact CD1-CD2 4.45Å; F72-Y116 HydrophobicContact CD1-CG 4.43Å; F72-Y116 AromaticContact CE1-CD2 3.53Å; F72-Y116 HydrophobicContact CE1-CD2 3.53Å; F72-Y116 HydrophobicContact CE1-CE2 4.5Å; F72-Y116 AromaticContact CE1-CG 3.91Å; F72-Y116 HydrophobicContact CE1-CG 3.91Å; F72-Y116 HydrophobicContact CE2-CD2 4.18Å; F72-Y116 HydrophobicContact CE2-CG 4.19Å; F72-Y116 AromaticContact CZ-CD2 3.38Å; F72-Y116 HydrophobicContact CZ-CD2 3.38Å; F72-Y116 HydrophobicContact CZ-CE2 4.01Å; F72-Y116 AromaticContact CZ-CG 3.78Å; F72-Y116 HydrophobicContact CZ-CG 3.78Å; W90-Y116 HydrophobicContact CH2-CD2 4.18Å; W90-Y116 AromaticContact CH2-CE2 3.84Å; W90-Y116 HydrophobicContact CH2-CE2 3.84Å; W90-Y116 HydrophobicContact CZ2-CD2 4.03Å; W90-Y116 AromaticContact CZ2-CE2 3.82Å; W90-Y116 HydrophobicContact CZ2-CE2 3.82Å; Y116-F118 VanDerWaalsContact C-N 3.35Å; Y116-F118 PolarHBondContact O-N 2.89Å; Y116-Q119 PolarHBondContact O-N 2.57Å; Y116-W120 PolarHBondContact O-N 2.61Å; Y116-A162 HydrophobicContact CD1-CB 4Å; Y116-P175 HydrophobicContact CD1-CB 3.98Å; Y116-P175 HydrophobicContact CD1-CG 4.35Å; Y116-P175 HydrophobicContact CE1-CB 3.44Å; Y116-P175 VanDerWaalsContact CE1-CB 3.44Å; Y116-P175 HydrophobicContact CE1-CG 4.19Å; Y116-C176 PolarHBondContact OH-N 3.23Å; Y116-H177 AromaticContact CD1-CE1 3.27Å; Y116-H177 WeakPolarHBondContact CD1-CE1 3.4Å; Y116-H177 AromaticContact CD1-ND1 3.61Å; Y116-H177 AromaticContact CE1-CD2 3.87Å; Y116-H177 AromaticContact CE1-CE1 3.04Å; Y116-H177 WeakPolarHBondContact CE1-CE1 3.32Å; Y116-H177 AromaticContact CE1-CG 3.79Å; Y116-H177 AromaticContact CE1-ND1 3.27Å; Y116-H177 VanDerWaalsContact CE1-ND1 3.27Å; Y116-H177 WeakPolarHBondContact CE1-ND1 3.42Å; Y116-H177 AromaticContact CE1-NE2 3.43Å; Y116-H177 WeakPolarHBondContact CE1-NE2 3.24Å; Y116-H177 WeakPolarHBondContact CE1-O 3.37Å; Y116-H177 AromaticContact CG-CE1 3.96Å; Y116-H177 AromaticContact CZ-CD2 3.99Å; Y116-H177 AromaticContact CZ-CE1 3.57Å; Y116-H177 AromaticContact CZ-NE2 3.47Å
117G97.2Very high98.1Very high2 Ų226.7 Ų26.72%0.02115%0.147CC..Hα-helixtrans-60.5-44.8-177.400000112.6F72 A115 Q119 W120 R121F72-G117 WeakPolarHBondContact O-CA 3.32Å; A115-G117 PolarHBondContact O-N 2.86Å; G117-Q119 PolarHBondContact O-N 2.87Å; G117-W120 PolarHBondContact O-N 2.79Å; G117-W120 VanDerWaalsContact O-N 3.1Å; G117-R121 PolarHBondContact O-N 2.69Å
118F98.5Very high98Very high0 Ų031.4 Ų31.40%017%0.169CC..Hα-helixtrans-59.6-46.5174.6-172.6-89.4000111.9T77 P114 A115 Y116 W120 R121 H122 F123 A125 Y127 Y134T77-F118 HydrophobicContact CG2-CB 3.73Å; T77-F118 HydrophobicContact CG2-CD2 4.44Å; T77-F118 HydrophobicContact CG2-CG 4.48Å; P114-F118 HydrophobicContact CB-CB 4.2Å; P114-F118 HydrophobicContact CB-CD1 3.26Å; P114-F118 HydrophobicContact CB-CD2 4.49Å; P114-F118 HydrophobicContact CB-CE1 3.63Å; P114-F118 HydrophobicContact CB-CG 3.73Å; P114-F118 HydrophobicContact CB-CZ 4.38Å; A115-F118 PolarHBondContact O-N 3.3Å; Y116-F118 VanDerWaalsContact C-N 3.35Å; Y116-F118 PolarHBondContact O-N 2.89Å; F118-W120 PolarHBondContact O-N 3.42Å; F118-R121 PolarHBondContact O-N 3.24Å; F118-H122 HydrophobicContact CD1-CB 4.37Å; F118-H122 HydrophobicContact CD2-CB 3.94Å; F118-H122 AromaticContact CD2-CD2 3.96Å; F118-H122 HydrophobicContact CE1-CB 4.25Å; F118-H122 HydrophobicContact CE2-CB 3.77Å; F118-H122 HydrophobicContact CG-CB 4.25Å; F118-H122 HydrophobicContact CZ-CB 3.97Å; F118-H122 CarbonylContact O-C 3.51Å; F118-H122 VanDerWaalsContact O-CA 3.29Å; F118-H122 WeakPolarHBondContact O-CA 3.45Å; F118-H122 WeakPolarHBondContact O-CB 3.44Å; F118-H122 PolarHBondContact O-N 3.33Å; F118-F123 PolarHBondContact O-N 3.25Å; F118-A125 HydrophobicContact CE1-CB 4.4Å; F118-A125 HydrophobicContact CZ-CB 3.76Å; F118-Y127 AromaticContact CD2-CD2 3.83Å; F118-Y127 HydrophobicContact CD2-CD2 3.83Å; F118-Y127 HydrophobicContact CD2-CE2 4.1Å; F118-Y127 HydrophobicContact CE1-CD2 4.49Å; F118-Y127 AromaticContact CE2-CD2 3.64Å; F118-Y127 HydrophobicContact CE2-CD2 3.64Å; F118-Y127 HydrophobicContact CE2-CE2 4.28Å; F118-Y127 HydrophobicContact CG-CD2 4.34Å; F118-Y127 AromaticContact CZ-CD2 3.97Å; F118-Y127 HydrophobicContact CZ-CD2 3.97Å; F118-Y134 HydrophobicContact CD2-CD2 4.32Å; F118-Y134 HydrophobicContact CD2-CE2 4.27Å; F118-Y134 HydrophobicContact CD2-CG 4.5Å; F118-Y134 AromaticContact CE2-CD1 3.58Å; F118-Y134 HydrophobicContact CE2-CD1 3.58Å; F118-Y134 AromaticContact CE2-CD2 3.94Å; F118-Y134 HydrophobicContact CE2-CD2 3.94Å; F118-Y134 AromaticContact CE2-CE1 3.53Å; F118-Y134 HydrophobicContact CE2-CE1 3.53Å; F118-Y134 AromaticContact CE2-CE2 3.89Å; F118-Y134 HydrophobicContact CE2-CE2 3.89Å; F118-Y134 AromaticContact CE2-CG 3.78Å; F118-Y134 HydrophobicContact CE2-CG 3.78Å; F118-Y134 AromaticContact CE2-CZ 3.67Å; F118-Y134 HydrophobicContact CZ-CD1 4.17Å; F118-Y134 HydrophobicContact CZ-CE1 4.09Å
119Q98.6Very high98Very high3 Ų328.4 Ų28.41%0.01415%0.151CC..Hα-helixtrans-64.6-29.6177.5-60.7-57.4-35.900111.4P114 A115 Y116 G117 F123 Q141 A162 N164 D167P114-Q119 WeakPolarHBondContact O-CG 3.37Å; P114-Q119 PolarHBondContact O-NE2 3.01Å; A115-Q119 WeakPolarHBondContact O-CG 3.34Å; A115-Q119 PolarHBondContact O-N 3.47Å; Y116-Q119 PolarHBondContact O-N 2.57Å; G117-Q119 PolarHBondContact O-N 2.87Å; Q119-F123 HydrophobicContact CB-CD2 4.24Å; Q119-F123 WeakPolarHBondContact O-CB 3.38Å; Q119-Q141 PolarHBondContact O-NE2 3.33Å; Q119-A162 HydrophobicContact CB-CB 4.33Å; Q119-N164 VanDerWaalsContact OE1-CB 3.31Å; Q119-D167 PolarHBondContact NE2-OD2 2.99Å
120W98.6Very high98Very high1 Ų125.6 Ų25.60%0.00414%0.138CC..Hα-helixtrans-76-38.6177.9-66.310.5000112.9L69 F72 Y116 G117 F118 Q141 L142 M160 Y211 L214L69-W120 HydrophobicContact CD1-CH2 3.98Å; L69-W120 HydrophobicContact CD1-CZ3 3.93Å; F72-W120 HydrophobicContact CB-CE3 4.02Å; F72-W120 HydrophobicContact CB-CH2 4.2Å; F72-W120 HydrophobicContact CB-CZ3 3.82Å; F72-W120 HydrophobicContact CD2-CH2 4.06Å; F72-W120 HydrophobicContact CD2-CZ2 4.38Å; Y116-W120 PolarHBondContact O-N 2.61Å; G117-W120 PolarHBondContact O-N 2.79Å; G117-W120 VanDerWaalsContact O-N 3.1Å; F118-W120 PolarHBondContact O-N 3.42Å; W120-Q141 WeakPolarHBondContact O-CB 3.27Å; W120-Q141 PolarHBondContact O-N 2.89Å; W120-L142 PolarHBondContact O-N 3.08Å; W120-M160 HydrophobicContact CB-SD 3.89Å; W120-M160 HydrophobicContact CD2-CE 3.51Å; W120-M160 HydrophobicContact CD2-SD 3.51Å; W120-M160 VanDerWaalsContact CD2-SD 3.51Å; W120-M160 HydrophobicContact CE3-CE 3.84Å; W120-M160 HydrophobicContact CE3-SD 3.96Å; W120-M160 HydrophobicContact CG-CE 4.04Å; W120-M160 HydrophobicContact CG-CG 4.2Å; W120-M160 HydrophobicContact CG-SD 3.45Å; W120-M160 HydrophobicContact CH2-CE 3.98Å; W120-M160 HydrophobicContact CZ2-CE 3.67Å; W120-M160 HydrophobicContact CZ3-CE 4.05Å; W120-Y211 WeakPolarHBondContact CZ2-OH 3.41Å; W120-L214 HydrophobicContact CH2-CD2 3.86Å; W120-L214 HydrophobicContact CZ3-CD1 4.36Å; W120-L214 HydrophobicContact CZ3-CD2 3.96Å
121R98.5Very high97.8Very high25 Ų2529.4 Ų29.49%0.09418%0.177CC..Hα-helixtrans-102.7-24-171.8-57.6-52-64.3-106.44.7114.7I73 G117 F118 V139 D140 D270I73-R121 WeakPolarHBondContact O-CD 3.46Å; I73-R121 WeakPolarHBondContact O-CG 3.2Å; I73-R121 PolarHBondContact O-NH1 3Å; G117-R121 PolarHBondContact O-N 2.69Å; F118-R121 PolarHBondContact O-N 3.24Å; R121-V139 CarbonylContact C-O 3.5Å; R121-D140 IonicContact CZ-OD1 2.9Å; R121-D140 IonicContact CZ-OD2 2.69Å; R121-D140 VanDerWaalsContact CZ-OD2 3.26Å; R121-D140 VanDerWaalsContact NE-CG 3.26Å; R121-D140 IonicContact NE-OD1 3.57Å; R121-D140 PolarHBondContact NE-OD1 3.32Å; R121-D140 VanDerWaalsContact NE-OD1 3.11Å; R121-D140 IonicContact NE-OD2 2.87Å; R121-D140 PolarHBondContact NE-OD2 2.92Å; R121-D140 IonicContact NH2-OD2 3.93Å; R121-D140 PolarHBondContact NH2-OD2 3.24Å; R121-D140 VanDerWaalsContact O-CA 3.25Å; R121-D140 WeakPolarHBondContact O-CA 3.32Å; R121-D140 WeakPolarHBondContact O-CB 3.46Å; R121-D140 PolarHBondContact O-N 2.98Å; R121-D270 IonicContact CZ-OD1 3.63Å; R121-D270 IonicContact NH1-OD1 2.64Å; R121-D270 PolarHBondContact NH1-OD1 3.06Å; R121-D270 IonicContact NH1-OD2 3.95Å; R121-D270 IonicContact NH2-OD1 2.63Å; R121-D270 PolarHBondContact NH2-OD1 3.5Å; R121-D270 IonicContact NH2-OD2 3.07Å; R121-D270 PolarHBondContact NH2-OD2 2.92Å
122H98.5Very high97.7Very high32 Ų3230.7 Ų30.715%0.14819%0.189CC..SBendtrans-137.929.9-168.4-52.2-48.7000112.5F118 G124 A125F118-H122 HydrophobicContact CD1-CB 4.37Å; F118-H122 HydrophobicContact CD2-CB 3.94Å; F118-H122 AromaticContact CD2-CD2 3.96Å; F118-H122 HydrophobicContact CE1-CB 4.25Å; F118-H122 HydrophobicContact CE2-CB 3.77Å; F118-H122 HydrophobicContact CG-CB 4.25Å; F118-H122 HydrophobicContact CZ-CB 3.97Å; F118-H122 CarbonylContact O-C 3.51Å; F118-H122 VanDerWaalsContact O-CA 3.29Å; F118-H122 WeakPolarHBondContact O-CA 3.45Å; F118-H122 WeakPolarHBondContact O-CB 3.44Å; F118-H122 PolarHBondContact O-N 3.33Å; H122-G124 PolarHBondContact O-N 3.4Å; H122-A125 HydrophobicContact CB-CB 4.16Å; H122-A125 WeakPolarHBondContact O-CB 3.41Å; H122-A125 PolarHBondContact O-N 3.03Å
123F98.5Very high97.7Very high50 Ų5034.9 Ų34.922%0.21922%0.218CC..BIsolated β-bridgetrans-52.9125.4-175.3-165.8-86.5000112F118 Q119 A125 G138 V139 Q141 N161 N164F118-F123 PolarHBondContact O-N 3.25Å; Q119-F123 HydrophobicContact CB-CD2 4.24Å; Q119-F123 WeakPolarHBondContact O-CB 3.38Å; F123-A125 VanDerWaalsContact C-N 3.3Å; F123-A125 PolarHBondContact O-N 2.88Å; F123-G138 CarbonylContact O-C 3.5Å; F123-G138 VanDerWaalsContact O-CA 3.27Å; F123-G138 WeakPolarHBondContact O-CA 3.44Å; F123-V139 HydrophobicContact CB-CB 4.32Å; F123-V139 PolarHBondContact N-O 2.83Å; F123-V139 PolarHBondContact O-N 3.13Å; F123-Q141 HydrophobicContact CB-CG 4.14Å; F123-N161 WeakPolarHBondContact CD2-O 3.07Å; F123-N161 WeakPolarHBondContact CE2-O 3.3Å; F123-N164 HydrophobicContact CE2-CB 3.8Å; F123-N164 HydrophobicContact CZ-CB 3.88Å
124G98Very high97.6Very high55 Ų5535.6 Ų35.657%0.56722%0.221SC*.THydrogen-bonded Turntrans784.1-179.100000115.5H122H122-G124 PolarHBondContact O-N 3.4Å
125A98.2Very high97.5Very high7 Ų744.6 Ų44.66%0.05826%0.26CS..PPolyproline II helixtrans-70.7146164.400000110.2F118 H122 F123 Y127 Y134 K137F118-A125 HydrophobicContact CE1-CB 4.4Å; F118-A125 HydrophobicContact CZ-CB 3.76Å; H122-A125 HydrophobicContact CB-CB 4.16Å; H122-A125 WeakPolarHBondContact O-CB 3.41Å; H122-A125 PolarHBondContact O-N 3.03Å; F123-A125 VanDerWaalsContact C-N 3.3Å; F123-A125 PolarHBondContact O-N 2.88Å; A125-Y127 PolarHBondContact O-N 3.16Å; A125-Y134 HydrophobicContact CB-CD1 4.46Å; A125-K137 HydrophobicContact CB-CB 3.76Å
126H97.8Very high97.5Very high145 Ų14548.6 Ų48.667%0.67130%0.302SS*.PPolyproline II helixtrans-68.4126.8170.3-176.562.4000109.4E128 Y134H126-E128 PolarHBondContact O-N 2.96Å; H126-Y134 WeakPolarHBondContact O-CE1 3.41Å
127Y98.2Very high97.4Very high16 Ų1651.8 Ų51.86%0.06332%0.316CS..PPolyproline II helixtrans-77121.2178.9-168.7-107.2000110.9T77 Y107 D111 P114 F118 A125 M130 Y134T77-Y127 WeakPolarHBondContact CB-OH 3.5Å; T77-Y127 HydrophobicContact CG2-CE2 3.95Å; T77-Y127 PolarHBondContact OG1-OH 3.45Å; Y107-Y127 HydrophobicContact CE1-CD1 4.19Å; Y107-Y127 AromaticContact CE1-CE1 3.98Å; Y107-Y127 HydrophobicContact CE1-CE1 3.98Å; Y107-Y127 HydrophobicContact CE2-CE1 4.15Å; Y107-Y127 AromaticContact CZ-CD1 3.82Å; Y107-Y127 AromaticContact CZ-CE1 3.58Å; Y107-Y127 WeakPolarHBondContact OH-CD1 3.3Å; Y107-Y127 WeakPolarHBondContact OH-CE1 3.5Å; D111-Y127 PolarHBondContact OD1-OH 3.11Å; D111-Y127 PolarHBondContact OD2-OH 3.16Å; P114-Y127 HydrophobicContact CB-CD2 3.75Å; P114-Y127 HydrophobicContact CB-CE2 4.41Å; P114-Y127 HydrophobicContact CB-CG 3.98Å; P114-Y127 HydrophobicContact CG-CD2 4.31Å; P114-Y127 HydrophobicContact CG-CG 4.05Å; F118-Y127 AromaticContact CD2-CD2 3.83Å; F118-Y127 HydrophobicContact CD2-CD2 3.83Å; F118-Y127 HydrophobicContact CD2-CE2 4.1Å; F118-Y127 HydrophobicContact CE1-CD2 4.49Å; F118-Y127 AromaticContact CE2-CD2 3.64Å; F118-Y127 HydrophobicContact CE2-CD2 3.64Å; F118-Y127 HydrophobicContact CE2-CE2 4.28Å; F118-Y127 HydrophobicContact CG-CD2 4.34Å; F118-Y127 AromaticContact CZ-CD2 3.97Å; F118-Y127 HydrophobicContact CZ-CD2 3.97Å; A125-Y127 PolarHBondContact O-N 3.16Å; Y127-M130 PolarHBondContact OH-N 2.85Å; Y127-Y134 AromaticContact CD2-CZ 3.92Å; Y127-Y134 VanDerWaalsContact CD2-OH 3.27Å; Y127-Y134 WeakPolarHBondContact CD2-OH 3.47Å; Y127-Y134 HydrophobicContact CE2-CE2 4.45Å; Y127-Y134 WeakPolarHBondContact CE2-OH 3.31Å
128E97.1Very high97.5Very high114 Ų11453.8 Ų53.853%0.53334%0.337SS..  trans-113.111.2-176.7-64.9175.5106.200112H126 A132 Y134 K137H126-E128 PolarHBondContact O-N 2.96Å; E128-A132 HydrophobicContact CB-CB 3.73Å; E128-Y134 HydrophobicContact CB-CE1 4.4Å; E128-Y134 PolarHBondContact N-OH 2.94Å; E128-K137 IonicContact OE2-NZ 3.83Å; E128-K137 PolarHBondContact OE2-NZ 3.46Å
129G97.5Very high97.5Very high16 Ų1656.3 Ų56.317%0.16535%0.352CS..  trans102.3163.7-178.100000114.1G131 A132 Y134G129-G131 PolarHBondContact O-N 3.36Å; G129-A132 PolarHBondContact O-N 2.73Å; G129-Y134 PolarHBondContact N-OH 3.34Å; G129-Y134 PolarHBondContact O-OH 2.81Å
130M97.1Very high97.5Very high49 Ų4958.2 Ų58.224%0.24136%0.362CS..THydrogen-bonded Turntrans-65.7-18.5-173.164.2176.3159.100115.9T77 N78 D111 Y127T77-M130 WeakPolarHBondContact OG1-CA 3.41Å; T77-M130 WeakPolarHBondContact OG1-CB 3.47Å; N78-M130 HydrophobicContact CB-CB 4.16Å; N78-M130 HydrophobicContact CB-CG 4.37Å; N78-M130 HydrophobicContact CB-SD 3.72Å; N78-M130 VanDerWaalsContact CG-SD 3.59Å; D111-M130 HydrophobicContact CB-CB 4.31Å; D111-M130 HydrophobicContact CB-CE 3.89Å; D111-M130 HydrophobicContact CB-CG 4.04Å; D111-M130 HydrophobicContact CB-SD 3.75Å; D111-M130 PolarHBondContact OD2-N 3.35Å; Y127-M130 PolarHBondContact OH-N 2.85Å
131G94.8Very high97.5Very high80 Ų8059.2 Ų59.283%0.82537%0.367SS*.THydrogen-bonded Turntrans-93-5.317800000114.7G129G129-G131 PolarHBondContact O-N 3.36Å
132A96.6Very high97.5Very high33 Ų3358 Ų5827%0.27336%0.362SS..SBendtrans-77.3150.4-177.700000111.8E128 G129 Y134E128-A132 HydrophobicContact CB-CB 3.73Å; G129-A132 PolarHBondContact O-N 2.73Å; A132-Y134 HydrophobicContact CB-CE1 4.35Å; A132-Y134 HydrophobicContact CB-CE2 4.05Å; A132-Y134 WeakPolarHBondContact O-CD2 3.38Å; A132-Y134 WeakPolarHBondContact O-CE2 3.21Å
133S96.4Very high97.5Very high88 Ų8859 Ų5962%0.61537%0.367SS*.  trans-86.1125.2170.4-178.10000110.7K137S133-K137 PolarHBondContact O-NZ 3.3Å
134Y97.8Very high97.5Very high15 Ų1562.1 Ų62.16%0.05938%0.38CS..  trans-105.812.9176.5-58.3-76.3000113.3F118 A125 H126 Y127 E128 G129 A132 G136 K137F118-Y134 HydrophobicContact CD2-CD2 4.32Å; F118-Y134 HydrophobicContact CD2-CE2 4.27Å; F118-Y134 HydrophobicContact CD2-CG 4.5Å; F118-Y134 AromaticContact CE2-CD1 3.58Å; F118-Y134 HydrophobicContact CE2-CD1 3.58Å; F118-Y134 AromaticContact CE2-CD2 3.94Å; F118-Y134 HydrophobicContact CE2-CD2 3.94Å; F118-Y134 AromaticContact CE2-CE1 3.53Å; F118-Y134 HydrophobicContact CE2-CE1 3.53Å; F118-Y134 AromaticContact CE2-CE2 3.89Å; F118-Y134 HydrophobicContact CE2-CE2 3.89Å; F118-Y134 AromaticContact CE2-CG 3.78Å; F118-Y134 HydrophobicContact CE2-CG 3.78Å; F118-Y134 AromaticContact CE2-CZ 3.67Å; F118-Y134 HydrophobicContact CZ-CD1 4.17Å; F118-Y134 HydrophobicContact CZ-CE1 4.09Å; A125-Y134 HydrophobicContact CB-CD1 4.46Å; H126-Y134 WeakPolarHBondContact O-CE1 3.41Å; Y127-Y134 AromaticContact CD2-CZ 3.92Å; Y127-Y134 VanDerWaalsContact CD2-OH 3.27Å; Y127-Y134 WeakPolarHBondContact CD2-OH 3.47Å; Y127-Y134 HydrophobicContact CE2-CE2 4.45Å; Y127-Y134 WeakPolarHBondContact CE2-OH 3.31Å; E128-Y134 HydrophobicContact CB-CE1 4.4Å; E128-Y134 PolarHBondContact N-OH 2.94Å; G129-Y134 PolarHBondContact N-OH 3.34Å; G129-Y134 PolarHBondContact O-OH 2.81Å; A132-Y134 HydrophobicContact CB-CE1 4.35Å; A132-Y134 HydrophobicContact CB-CE2 4.05Å; A132-Y134 WeakPolarHBondContact O-CD2 3.38Å; A132-Y134 WeakPolarHBondContact O-CE2 3.21Å; Y134-G136 PolarHBondContact O-N 2.95Å; Y134-G136 VanDerWaalsContact O-N 3.15Å; Y134-K137 HydrophobicContact CD1-CD 4.31Å; Y134-K137 WeakPolarHBondContact O-CB 3.44Å; Y134-K137 PolarHBondContact O-N 3.26Å
135K94.8Very high97.6Very high189 Ų18959.6 Ų59.682%0.82235%0.354SS*.THydrogen-bonded Turntrans-55.2122.6178.8-175.4176.4-179.1176.30110.7K137K135-K137 PolarHBondContact O-N 2.89Å
136G95.6Very high97.6Very high86 Ų8659.5 Ų59.589%0.88735%0.352SS*.THydrogen-bonded Turntrans72.87.7-179.500000115Y134Y134-G136 PolarHBondContact O-N 2.95Å; Y134-G136 VanDerWaalsContact O-N 3.15Å
137K98Very high97.6Very high82 Ų8256 Ų5636%0.35734%0.339SS..  trans-100.2139.7175.5-57.9-176.7-175.5161.10110.2A125 E128 S133 Y134 K135A125-K137 HydrophobicContact CB-CB 3.76Å; E128-K137 IonicContact OE2-NZ 3.83Å; E128-K137 PolarHBondContact OE2-NZ 3.46Å; S133-K137 PolarHBondContact O-NZ 3.3Å; Y134-K137 HydrophobicContact CD1-CD 4.31Å; Y134-K137 WeakPolarHBondContact O-CB 3.44Å; Y134-K137 PolarHBondContact O-N 3.26Å; K135-K137 PolarHBondContact O-N 2.89Å
138G98Very high97.7Very high44 Ų4457.5 Ų57.545%0.45435%0.348SS..SBendtrans69.5-154.7178.700000113.3F123F123-G138 CarbonylContact O-C 3.5Å; F123-G138 VanDerWaalsContact O-CA 3.27Å; F123-G138 WeakPolarHBondContact O-CA 3.44Å
139V98.5Very high97.7Very high53 Ų5352.4 Ų52.432%0.32132%0.324SS..BIsolated β-bridgetrans-118.5120.9-179.11760000110.5R121 F123 Q141 K144R121-V139 CarbonylContact C-O 3.5Å; F123-V139 HydrophobicContact CB-CB 4.32Å; F123-V139 PolarHBondContact N-O 2.83Å; F123-V139 PolarHBondContact O-N 3.13Å; V139-Q141 HydrophobicContact CG1-CG 4.09Å; V139-Q141 PolarHBondContact O-N 3.44Å; V139-Q141 VanDerWaalsContact O-N 3.14Å; V139-K144 HydrophobicContact CG1-CD 3.7Å; V139-K144 VanDerWaalsContact CG1-NZ 3.3Å
140D98.7Very high97.8Very high43 Ų4357.1 Ų57.123%0.2334%0.34CS..  trans-77.992.8167.8-166.2-27.3000109.7R121 L142 Q143 K144R121-D140 IonicContact CZ-OD1 2.9Å; R121-D140 IonicContact CZ-OD2 2.69Å; R121-D140 VanDerWaalsContact CZ-OD2 3.26Å; R121-D140 VanDerWaalsContact NE-CG 3.26Å; R121-D140 IonicContact NE-OD1 3.57Å; R121-D140 PolarHBondContact NE-OD1 3.32Å; R121-D140 VanDerWaalsContact NE-OD1 3.11Å; R121-D140 IonicContact NE-OD2 2.87Å; R121-D140 PolarHBondContact NE-OD2 2.92Å; R121-D140 IonicContact NH2-OD2 3.93Å; R121-D140 PolarHBondContact NH2-OD2 3.24Å; R121-D140 VanDerWaalsContact O-CA 3.25Å; R121-D140 WeakPolarHBondContact O-CA 3.32Å; R121-D140 WeakPolarHBondContact O-CB 3.46Å; R121-D140 PolarHBondContact O-N 2.98Å; D140-L142 PolarHBondContact OD1-N 3.29Å; D140-Q143 HydrophobicContact CB-CB 4.12Å; D140-Q143 VanDerWaalsContact CG-CB 3.41Å; D140-Q143 WeakPolarHBondContact OD1-CB 3.41Å; D140-Q143 PolarHBondContact OD1-N 3.12Å; D140-K144 WeakPolarHBondContact O-CB 3.44Å; D140-K144 VanDerWaalsContact O-CG 3.26Å; D140-K144 WeakPolarHBondContact O-CG 3.41Å; D140-K144 PolarHBondContact O-N 2.89Å; D140-K144 VanDerWaalsContact O-N 3.12Å
141Q98.8Very high97.9Very high22 Ų2260.2 Ų60.210%0.10336%0.362CS..Hα-helixtrans-71.8-37.1-178.1-63.1-174.985.600111.8Q119 W120 F123 V139 K144 C145 M160 N161Q119-Q141 PolarHBondContact O-NE2 3.33Å; W120-Q141 WeakPolarHBondContact O-CB 3.27Å; W120-Q141 PolarHBondContact O-N 2.89Å; F123-Q141 HydrophobicContact CB-CG 4.14Å; V139-Q141 HydrophobicContact CG1-CG 4.09Å; V139-Q141 PolarHBondContact O-N 3.44Å; V139-Q141 VanDerWaalsContact O-N 3.14Å; Q141-K144 PolarHBondContact O-N 3.29Å; Q141-C145 PolarHBondContact O-N 3.49Å; Q141-C145 PolarHBondContact O-SG 2.92Å; Q141-M160 HydrophobicContact CB-CB 4.48Å; Q141-M160 HydrophobicContact CB-CG 3.98Å; Q141-N161 PolarHBondContact NE2-O 3.2Å
142L98.8Very high98Very high0 Ų059.8 Ų59.80%034%0.341CS..Hα-helixtrans-62.9-50.1178.5176.459.3000110.5I73 W120 D140 K144 C145 I146 M160 L214 I218 I269I73-L142 HydrophobicContact CB-CD2 4.33Å; I73-L142 HydrophobicContact CG1-CD2 4.01Å; I73-L142 HydrophobicContact CG2-CD2 4.05Å; W120-L142 PolarHBondContact O-N 3.08Å; D140-L142 PolarHBondContact OD1-N 3.29Å; L142-K144 PolarHBondContact O-N 2.85Å; L142-C145 WeakPolarHBondContact O-CB 3.29Å; L142-C145 PolarHBondContact O-N 3.48Å; L142-I146 HydrophobicContact CD1-CD1 4.29Å; L142-I146 HydrophobicContact CG-CD1 4.25Å; L142-I146 WeakPolarHBondContact O-CG1 3.28Å; L142-I146 PolarHBondContact O-N 3.33Å; L142-I146 VanDerWaalsContact O-N 3.08Å; L142-M160 HydrophobicContact CB-SD 4.25Å; L142-L214 HydrophobicContact CD1-CD1 4.31Å; L142-I218 HydrophobicContact CD1-CD1 3.9Å; L142-I218 HydrophobicContact CD1-CG1 4.38Å; L142-I269 HydrophobicContact CD2-CG1 4.23Å; L142-I269 HydrophobicContact CD2-CG2 4.3Å
143Q98.7Very high98.1Very high53 Ų5360.7 Ų60.725%0.24834%0.343CS..Hα-helixtrans-63.9-42.2178.1-171.75849.900111.3D140 C145 I146 D147D140-Q143 HydrophobicContact CB-CB 4.12Å; D140-Q143 VanDerWaalsContact CG-CB 3.41Å; D140-Q143 WeakPolarHBondContact OD1-CB 3.41Å; D140-Q143 PolarHBondContact OD1-N 3.12Å; Q143-C145 VanDerWaalsContact C-N 3.29Å; Q143-C145 PolarHBondContact O-N 2.68Å; Q143-I146 WeakPolarHBondContact O-CB 3.47Å; Q143-I146 PolarHBondContact O-N 2.97Å; Q143-I146 VanDerWaalsContact O-N 3.12Å; Q143-D147 PolarHBondContact NE2-OD1 3.22Å; Q143-D147 PolarHBondContact O-N 3.27Å
144K98.7Very high98.2Very high114 Ų11461.7 Ų61.750%0.49635%0.35SS..Hα-helixtrans-58.9-37.7174.2-79.9-178.7178.4-176.90113.1V139 D140 Q141 L142 L148V139-K144 HydrophobicContact CG1-CD 3.7Å; V139-K144 VanDerWaalsContact CG1-NZ 3.3Å; D140-K144 WeakPolarHBondContact O-CB 3.44Å; D140-K144 VanDerWaalsContact O-CG 3.26Å; D140-K144 WeakPolarHBondContact O-CG 3.41Å; D140-K144 PolarHBondContact O-N 2.89Å; D140-K144 VanDerWaalsContact O-N 3.12Å; Q141-K144 PolarHBondContact O-N 3.29Å; L142-K144 PolarHBondContact O-N 2.85Å; K144-L148 WeakPolarHBondContact O-CB 3.47Å; K144-L148 WeakPolarHBondContact O-CG 3.49Å; K144-L148 PolarHBondContact O-N 2.93Å
145C98.9Very high98.2Very high3 Ų361.6 Ų61.62%0.0235%0.351CS..Hα-helixtrans-63.1-47174.2-72.50000111.1Q141 L142 Q143 D147 L148 I149 I158 V159 F182Q141-C145 PolarHBondContact O-N 3.49Å; Q141-C145 PolarHBondContact O-SG 2.92Å; L142-C145 WeakPolarHBondContact O-CB 3.29Å; L142-C145 PolarHBondContact O-N 3.48Å; Q143-C145 VanDerWaalsContact C-N 3.29Å; Q143-C145 PolarHBondContact O-N 2.68Å; C145-D147 VanDerWaalsContact C-N 3.35Å; C145-D147 PolarHBondContact O-N 3.47Å; C145-L148 PolarHBondContact O-N 3.13Å; C145-I149 WeakPolarHBondContact O-CD1 3.05Å; C145-I149 WeakPolarHBondContact O-CG1 3.42Å; C145-I149 PolarHBondContact O-N 3.01Å; C145-I158 HydrophobicContact CB-CG2 3.84Å; C145-V159 VanDerWaalsContact SG-C 3.58Å; C145-V159 PolarHBondContact SG-O 3.36Å; C145-F182 HydrophobicContact CB-CD2 4.33Å; C145-F182 HydrophobicContact CB-CE2 4.4Å
146I98.9Very high98.4Very high4 Ų463.1 Ų63.12%0.02135%0.352CS..Hα-helixtrans-59.5-45.6177.3-68.6164.1000110.9L142 Q143 I149 K150 I218 V221 T222 I269L142-I146 HydrophobicContact CD1-CD1 4.29Å; L142-I146 HydrophobicContact CG-CD1 4.25Å; L142-I146 WeakPolarHBondContact O-CG1 3.28Å; L142-I146 PolarHBondContact O-N 3.33Å; L142-I146 VanDerWaalsContact O-N 3.08Å; Q143-I146 WeakPolarHBondContact O-CB 3.47Å; Q143-I146 PolarHBondContact O-N 2.97Å; Q143-I146 VanDerWaalsContact O-N 3.12Å; I146-I149 PolarHBondContact O-N 2.78Å; I146-K150 HydrophobicContact CG2-CD 4.44Å; I146-K150 WeakPolarHBondContact O-CG 3.47Å; I146-K150 PolarHBondContact O-N 2.85Å; I146-K150 VanDerWaalsContact O-N 3.14Å; I146-I218 HydrophobicContact CG1-CG1 4.45Å; I146-I218 HydrophobicContact CG1-CG2 4.13Å; I146-V221 HydrophobicContact CD1-CG2 4.46Å; I146-V221 HydrophobicContact CG2-CG2 4.47Å; I146-T222 HydrophobicContact CG2-CG2 4.02Å; I146-I269 HydrophobicContact CD1-CB 3.69Å; I146-I269 HydrophobicContact CD1-CG1 4.09Å; I146-I269 HydrophobicContact CD1-CG2 3.61Å
147D98.8Very high98.5Very high71 Ų7168.3 Ų68.338%0.3835%0.345SS..Hα-helixtrans-63.5-43.9179.4-65-19.2000111.5Q143 C145 K150 T151Q143-D147 PolarHBondContact NE2-OD1 3.22Å; Q143-D147 PolarHBondContact O-N 3.27Å; C145-D147 VanDerWaalsContact C-N 3.35Å; C145-D147 PolarHBondContact O-N 3.47Å; D147-K150 PolarHBondContact O-N 2.83Å; D147-T151 WeakPolarHBondContact O-CB 3.44Å; D147-T151 WeakPolarHBondContact O-CG2 3.35Å; D147-T151 PolarHBondContact O-N 3.39Å; D147-T151 PolarHBondContact O-OG1 3.43Å
148L98.7Very high98.6Very high48 Ų4864.4 Ų64.425%0.25133%0.328SS..Hα-helixtrans-65.4-39.5176.1-76.5171.2000112.2K144 C145 K150 T151 D152 I158K144-L148 WeakPolarHBondContact O-CB 3.47Å; K144-L148 WeakPolarHBondContact O-CG 3.49Å; K144-L148 PolarHBondContact O-N 2.93Å; C145-L148 PolarHBondContact O-N 3.13Å; L148-K150 PolarHBondContact O-N 2.82Å; L148-T151 PolarHBondContact O-N 3.22Å; L148-D152 HydrophobicContact CD2-CB 4.29Å; L148-D152 CarbonylContact O-C 3.56Å; L148-D152 WeakPolarHBondContact O-CA 3.36Å; L148-D152 PolarHBondContact O-N 2.9Å; L148-D152 VanDerWaalsContact O-O 3.13Å; L148-I158 HydrophobicContact CB-CG1 3.89Å; L148-I158 HydrophobicContact CD1-CG1 4.41Å
149I98.8Very high98.6Very high7 Ų764.5 Ų64.54%0.03632%0.319CS..Hα-helixtrans-58.3-38.7174.9-70.8161.9000110.8C145 I146 P153 I158 V184 L189 I218 T222 L224C145-I149 WeakPolarHBondContact O-CD1 3.05Å; C145-I149 WeakPolarHBondContact O-CG1 3.42Å; C145-I149 PolarHBondContact O-N 3.01Å; I146-I149 PolarHBondContact O-N 2.78Å; I149-P153 WeakPolarHBondContact O-CB 3.18Å; I149-I158 HydrophobicContact CD1-CG2 4.08Å; I149-I158 HydrophobicContact CG1-CD1 4.02Å; I149-I158 HydrophobicContact CG1-CG2 3.81Å; I149-V184 HydrophobicContact CG1-CG2 4.19Å; I149-V184 HydrophobicContact CG2-CG2 4.03Å; I149-L189 HydrophobicContact CD1-CD1 3.64Å; I149-L189 HydrophobicContact CD1-CD2 4.12Å; I149-L189 HydrophobicContact CG1-CD1 4.06Å; I149-I218 HydrophobicContact CD1-CG2 3.41Å; I149-I218 VanDerWaalsContact CD1-CG2 3.41Å; I149-T222 HydrophobicContact CB-CG2 4.12Å; I149-T222 HydrophobicContact CG2-CG2 3.66Å; I149-L224 HydrophobicContact CG2-CD1 3.55Å
150K98.4Very high98.6Very high115 Ų11562 Ų6250%0.530%0.304SS..Hα-helixtrans-76.2-34.4179.1-68.4179.5-178.8-173.60113.4I146 D147 L148 V221 T222I146-K150 HydrophobicContact CG2-CD 4.44Å; I146-K150 WeakPolarHBondContact O-CG 3.47Å; I146-K150 PolarHBondContact O-N 2.85Å; I146-K150 VanDerWaalsContact O-N 3.14Å; D147-K150 PolarHBondContact O-N 2.83Å; L148-K150 PolarHBondContact O-N 2.82Å; K150-V221 WeakPolarHBondContact CE-O 3.46Å; K150-V221 PolarHBondContact NZ-O 3.05Å; K150-T222 HydrophobicContact CD-CG2 4.47Å; K150-T222 HydrophobicContact CG-CG2 3.95Å
151T98.6Very high98.6Very high114 Ų11462.1 Ų62.170%0.69931%0.305SS*.Hα-helixtrans-109.4-30.3-167.158.30000114.9D147 L148D147-T151 WeakPolarHBondContact O-CB 3.44Å; D147-T151 WeakPolarHBondContact O-CG2 3.35Å; D147-T151 PolarHBondContact O-N 3.39Å; D147-T151 PolarHBondContact O-OG1 3.43Å; L148-T151 PolarHBondContact O-N 3.22Å
152D98.4Very high98.6Very high72 Ų7261.2 Ų61.239%0.38530%0.3SS..  trans-143.566.9177.8-177.316.3000109.8L148 C154 S155L148-D152 HydrophobicContact CD2-CB 4.29Å; L148-D152 CarbonylContact O-C 3.56Å; L148-D152 WeakPolarHBondContact O-CA 3.36Å; L148-D152 PolarHBondContact O-N 2.9Å; L148-D152 VanDerWaalsContact O-O 3.13Å; D152-C154 PolarHBondContact O-N 2.97Å; D152-C154 VanDerWaalsContact O-N 3.11Å; D152-S155 WeakPolarHBondContact O-CB 3.42Å; D152-S155 PolarHBondContact O-N 3.13Å; D152-S155 VanDerWaalsContact OD2-CB 3.28Å; D152-S155 WeakPolarHBondContact OD2-CB 3.34Å; D152-S155 PolarHBondContact OD2-OG 2.86Å
153P98.4Very high98.5Very high51 Ų5164.9 Ų64.933%0.33132%0.315SS..THydrogen-bonded Turntrans-61.6-22.9-172.521.2-32.9000114I149 S155 V184I149-P153 WeakPolarHBondContact O-CB 3.18Å; P153-S155 PolarHBondContact O-N 2.72Å; P153-V184 HydrophobicContact CB-CB 3.89Å; P153-V184 HydrophobicContact CB-CG1 3.85Å; P153-V184 HydrophobicContact CB-CG2 4.1Å; P153-V184 WeakPolarHBondContact O-CB 3.28Å
154C98.2Very high98.5Very high110 Ų11063.1 Ų63.174%0.74331%0.307SS*.THydrogen-bonded Turntrans-82.1-2.6176.4-67.80000112.9D152 R156D152-C154 PolarHBondContact O-N 2.97Å; D152-C154 VanDerWaalsContact O-N 3.11Å; C154-R156 PolarHBondContact O-N 3.36Å
155S98.4Very high98.4Very high13 Ų1362.1 Ų62.19%0.09131%0.312CS..  trans-60.6127-178.1-163.20000111D152 P153 R157 I158D152-S155 WeakPolarHBondContact O-CB 3.42Å; D152-S155 PolarHBondContact O-N 3.13Å; D152-S155 VanDerWaalsContact OD2-CB 3.28Å; D152-S155 WeakPolarHBondContact OD2-CB 3.34Å; D152-S155 PolarHBondContact OD2-OG 2.86Å; P153-S155 PolarHBondContact O-N 2.72Å; S155-R157 PolarHBondContact O-N 2.79Å; S155-R157 PolarHBondContact OG-N 3.21Å; S155-I158 WeakPolarHBondContact O-CG1 3.44Å
156R98.1Very high98.4Very high220 Ų22067.2 Ų67.283%0.8335%0.346SS*.THydrogen-bonded Turntrans-76.71.3171.7-58.6-179.3-171.4174.82112.5C154 Q181C154-R156 PolarHBondContact O-N 3.36Å; R156-Q181 PolarHBondContact O-NE2 2.98Å
157R98.5Very high98.3Very high196 Ų19667.8 Ų67.874%0.7435%0.349SS*.THydrogen-bonded Turntrans-100.27.4-177.1-57.9-175.2179.491.5-1.8113.5S155 V159S155-R157 PolarHBondContact O-N 2.79Å; S155-R157 PolarHBondContact OG-N 3.21Å; R157-V159 PolarHBondContact O-N 3.32Å
158I98.8Very high98.3Very high0 Ų065.9 Ų65.90%034%0.339CS..  trans-7579.8175.5-45.6168.4000108C145 L148 I149 S155 Q181 F182 V184C145-I158 HydrophobicContact CB-CG2 3.84Å; L148-I158 HydrophobicContact CB-CG1 3.89Å; L148-I158 HydrophobicContact CD1-CG1 4.41Å; I149-I158 HydrophobicContact CD1-CG2 4.08Å; I149-I158 HydrophobicContact CG1-CD1 4.02Å; I149-I158 HydrophobicContact CG1-CG2 3.81Å; S155-I158 WeakPolarHBondContact O-CG1 3.44Å; I158-Q181 WeakPolarHBondContact O-CA 3.27Å; I158-F182 HydrophobicContact CB-CB 4.17Å; I158-F182 HydrophobicContact CG2-CB 3.65Å; I158-F182 HydrophobicContact CG2-CD2 4.01Å; I158-F182 HydrophobicContact CG2-CG 4.23Å; I158-F182 PolarHBondContact O-N 3.45Å; I158-V184 HydrophobicContact CD1-CG2 4.47Å
159V98.8Very high98.2Very high45 Ų4570 Ų7027%0.27336%0.362SS..EExtended strand (participates in β ladder)trans-135.6148.4-172.6-570000111.1C145 R157 F179 A180 Q181C145-V159 VanDerWaalsContact SG-C 3.58Å; C145-V159 PolarHBondContact SG-O 3.36Å; R157-V159 PolarHBondContact O-N 3.32Å; V159-F179 HydrophobicContact CB-CE2 3.91Å; V159-F179 HydrophobicContact CB-CZ 3.69Å; V159-F179 HydrophobicContact CG1-CE1 4.29Å; V159-F179 HydrophobicContact CG1-CE2 4.33Å; V159-F179 HydrophobicContact CG1-CZ 3.61Å; V159-F179 HydrophobicContact CG2-CE2 4.23Å; V159-F179 HydrophobicContact CG2-CZ 4.3Å; V159-A180 CarbonylContact C-O 3.48Å; V159-A180 VanDerWaalsContact CA-O 3.24Å; V159-A180 WeakPolarHBondContact CA-O 3.1Å; V159-Q181 HydrophobicContact CG1-CB 4.01Å; V159-Q181 HydrophobicContact CG1-CG 3.87Å
160M98.5Very high98.1Very high2 Ų272.4 Ų72.41%0.0137%0.374CS..EExtended strand (participates in β ladder)trans-132.8129.8176.7-177.1172.468.100109.2W120 Q141 L142 F179 A180 L214W120-M160 HydrophobicContact CB-SD 3.89Å; W120-M160 HydrophobicContact CD2-CE 3.51Å; W120-M160 HydrophobicContact CD2-SD 3.51Å; W120-M160 VanDerWaalsContact CD2-SD 3.51Å; W120-M160 HydrophobicContact CE3-CE 3.84Å; W120-M160 HydrophobicContact CE3-SD 3.96Å; W120-M160 HydrophobicContact CG-CE 4.04Å; W120-M160 HydrophobicContact CG-CG 4.2Å; W120-M160 HydrophobicContact CG-SD 3.45Å; W120-M160 HydrophobicContact CH2-CE 3.98Å; W120-M160 HydrophobicContact CZ2-CE 3.67Å; W120-M160 HydrophobicContact CZ3-CE 4.05Å; Q141-M160 HydrophobicContact CB-CB 4.48Å; Q141-M160 HydrophobicContact CB-CG 3.98Å; L142-M160 HydrophobicContact CB-SD 4.25Å; M160-F179 WeakPolarHBondContact O-CA 3.32Å; M160-A180 PolarHBondContact N-O 2.94Å; M160-A180 PolarHBondContact O-N 3.37Å; M160-L214 HydrophobicContact CE-CD2 3.93Å
161N98.3Very high98.1Very high45 Ų4567 Ų6724%0.24135%0.351CS..EExtended strand (participates in β ladder)trans-121.9122.5-177.4-173.418.7000111.6F123 Q141 W163 C178 F179F123-N161 WeakPolarHBondContact CD2-O 3.07Å; F123-N161 WeakPolarHBondContact CE2-O 3.3Å; Q141-N161 PolarHBondContact NE2-O 3.2Å; N161-W163 PolarHBondContact ND2-O 2.84Å; N161-W163 VanDerWaalsContact ND2-O 3.15Å; N161-W163 PolarHBondContact OD1-N 2.84Å; N161-C178 CarbonylContact C-O 3.58Å; N161-C178 WeakPolarHBondContact CA-O 3.46Å; N161-C178 PolarHBondContact OD1-O 2.94Å; N161-F179 HydrophobicContact CB-CD2 4.16Å
162A98.1Very high98Very high2 Ų261.6 Ų61.62%0.01732%0.317CS..  trans-94-10.1172.800000113Y116 Q119 N164 P175 C178Y116-A162 HydrophobicContact CD1-CB 4Å; Q119-A162 HydrophobicContact CB-CB 4.33Å; A162-N164 PolarHBondContact O-N 2.86Å; A162-P175 HydrophobicContact CB-CB 4.15Å; A162-P175 HydrophobicContact CB-CG 4.37Å; A162-P175 WeakPolarHBondContact O-CG 3.4Å; A162-C178 PolarHBondContact N-O 2.75Å
163W98.2Very high97.7Very high78 Ų7859.8 Ų59.830%0.29531%0.308SS..  trans-91.999.8-179.5-168.9-96.3000111.2N161 L168 P174 P175 C178 R196N161-W163 PolarHBondContact ND2-O 2.84Å; N161-W163 VanDerWaalsContact ND2-O 3.15Å; N161-W163 PolarHBondContact OD1-N 2.84Å; W163-L168 HydrophobicContact CD2-CD1 4.46Å; W163-L168 HydrophobicContact CD2-CD2 3.97Å; W163-L168 HydrophobicContact CE3-CD2 3.76Å; W163-L168 HydrophobicContact CH2-CD1 3.76Å; W163-L168 HydrophobicContact CH2-CD2 3.83Å; W163-L168 HydrophobicContact CH2-CG 4.46Å; W163-L168 HydrophobicContact CZ2-CD1 3.37Å; W163-L168 HydrophobicContact CZ2-CD2 4.06Å; W163-L168 HydrophobicContact CZ2-CG 4.38Å; W163-L168 HydrophobicContact CZ3-CD1 4.42Å; W163-L168 HydrophobicContact CZ3-CD2 3.64Å; W163-P174 HydrophobicContact CH2-CB 4.22Å; W163-P174 HydrophobicContact CZ3-CB 3.86Å; W163-P175 HydrophobicContact CE3-CB 4.46Å; W163-C178 HydrophobicContact CB-CB 3.9Å; W163-R196 VanDerWaalsContact CZ3-CZ 3.48Å
164N97.8Very high97.6Very high16 Ų1659.1 Ų59.19%0.08630%0.303CS..  trans-111.1104173.7-177.95.1000110.8Q119 F123 A162 C166 D167 L168Q119-N164 VanDerWaalsContact OE1-CB 3.31Å; F123-N164 HydrophobicContact CE2-CB 3.8Å; F123-N164 HydrophobicContact CZ-CB 3.88Å; A162-N164 PolarHBondContact O-N 2.86Å; N164-C166 PolarHBondContact O-N 2.78Å; N164-C166 VanDerWaalsContact O-N 3.13Å; N164-C166 WeakPolarHBondContact OD1-CB 3.48Å; N164-C166 PolarHBondContact OD1-N 3.31Å; N164-C166 VanDerWaalsContact OD1-N 3.11Å; N164-D167 HydrophobicContact CB-CB 4.22Å; N164-D167 PolarHBondContact ND2-OD1 2.87Å; N164-D167 PolarHBondContact ND2-OD2 3.21Å; N164-D167 PolarHBondContact O-N 2.83Å; N164-L168 WeakPolarHBondContact O-CG 3.49Å; N164-L168 PolarHBondContact O-N 2.85Å
165P97.9Very high97.5Very high93 Ų9354 Ų5460%0.60427%0.269SS*.THydrogen-bonded Turntrans-53.4-31.3178-28.636.8000114.9D167P165-D167 PolarHBondContact O-N 3.24Å
166C97.8Very high97.4Very high109 Ų10955.3 Ų55.374%0.73628%0.277SS*.THydrogen-bonded Turntrans-69.7-22.8179.4-60.80000113.1N164N164-C166 PolarHBondContact O-N 2.78Å; N164-C166 VanDerWaalsContact O-N 3.13Å; N164-C166 WeakPolarHBondContact OD1-CB 3.48Å; N164-C166 PolarHBondContact OD1-N 3.31Å; N164-C166 VanDerWaalsContact OD1-N 3.11Å
167D97.7Very high97.4Very high16 Ų1645 Ų459%0.08624%0.239CC..THydrogen-bonded Turntrans-110.1-6.7-173-66.7-7.6000113P114 Q119 N164 P165 D169 L170 T171P114-D167 HydrophobicContact CG-CB 3.89Å; Q119-D167 PolarHBondContact NE2-OD2 2.99Å; N164-D167 HydrophobicContact CB-CB 4.22Å; N164-D167 PolarHBondContact ND2-OD1 2.87Å; N164-D167 PolarHBondContact ND2-OD2 3.21Å; N164-D167 PolarHBondContact O-N 2.83Å; P165-D167 PolarHBondContact O-N 3.24Å; D167-D169 VanDerWaalsContact C-N 3.25Å; D167-D169 PolarHBondContact O-N 3.22Å; D167-L170 WeakPolarHBondContact O-CA 3.43Å; D167-L170 VanDerWaalsContact O-CB 3.29Å; D167-L170 WeakPolarHBondContact O-CB 3.41Å; D167-L170 PolarHBondContact O-N 2.87Å; D167-T171 PolarHBondContact O-N 3.44Å
168L97.1Very high97.3Very high32 Ų3236.1 Ų36.117%0.16821%0.206CC..G310 helixtrans-56.5-39.8-171.9-65.8177.9000112.8W163 N164 L170 T171 P174W163-L168 HydrophobicContact CD2-CD1 4.46Å; W163-L168 HydrophobicContact CD2-CD2 3.97Å; W163-L168 HydrophobicContact CE3-CD2 3.76Å; W163-L168 HydrophobicContact CH2-CD1 3.76Å; W163-L168 HydrophobicContact CH2-CD2 3.83Å; W163-L168 HydrophobicContact CH2-CG 4.46Å; W163-L168 HydrophobicContact CZ2-CD1 3.37Å; W163-L168 HydrophobicContact CZ2-CD2 4.06Å; W163-L168 HydrophobicContact CZ2-CG 4.38Å; W163-L168 HydrophobicContact CZ3-CD1 4.42Å; W163-L168 HydrophobicContact CZ3-CD2 3.64Å; N164-L168 WeakPolarHBondContact O-CG 3.49Å; N164-L168 PolarHBondContact O-N 2.85Å; L168-L170 PolarHBondContact O-N 2.94Å; L168-T171 PolarHBondContact O-N 2.79Å; L168-T171 PolarHBondContact O-OG1 2.85Å; L168-P174 HydrophobicContact CD2-CB 4.33Å
169D96.7Very high97.3Very high135 Ų13539.7 Ų39.772%0.72222%0.222SC*.G310 helixtrans-74.5-15.7179.1-66.1-27.3000113D167D167-D169 VanDerWaalsContact C-N 3.25Å; D167-D169 PolarHBondContact O-N 3.22Å
170L97.7Very high97.3Very high56 Ų5637.6 Ų37.629%0.29321%0.209SC..G310 helixtrans-84.7-18.3173.4-53179.9000112Y107 P114 D167 L168Y107-L170 VanDerWaalsContact CE2-O 3.22Å; Y107-L170 WeakPolarHBondContact CE2-O 3.4Å; Y107-L170 PolarHBondContact OH-O 3.01Å; P114-L170 HydrophobicContact CG-CB 3.74Å; P114-L170 HydrophobicContact CG-CD1 4.35Å; D167-L170 WeakPolarHBondContact O-CA 3.43Å; D167-L170 VanDerWaalsContact O-CB 3.29Å; D167-L170 WeakPolarHBondContact O-CB 3.41Å; D167-L170 PolarHBondContact O-N 2.87Å; L168-L170 PolarHBondContact O-N 2.94Å
171T97.3Very high97.4Very high2 Ų240.7 Ų40.71%0.01222%0.224CC..SBendtrans-85.1136.5-178.365.10000112.5R102 P114 D167 L168 L173R102-T171 VanDerWaalsContact CZ-O 3.31Å; R102-T171 PolarHBondContact NH1-O 3.23Å; R102-T171 PolarHBondContact NH2-O 2.85Å; R102-T171 VanDerWaalsContact NH2-O 3.12Å; P114-T171 HydrophobicContact CG-CG2 4.15Å; P114-T171 WeakPolarHBondContact O-CG2 3.41Å; D167-T171 PolarHBondContact O-N 3.44Å; L168-T171 PolarHBondContact O-N 2.79Å; L168-T171 PolarHBondContact O-OG1 2.85Å; T171-L173 PolarHBondContact O-N 3.06Å; T171-L173 PolarHBondContact OG1-O 3.04Å
172A96.4Very high97.4Very high0 Ų038.6 Ų38.60%021%0.213CC..SBendtrans-58.4-36.9171.600000111.2N93 F98 L99 R102 L104 V112N93-A172 WeakPolarHBondContact O-CB 3.11Å; F98-A172 VanDerWaalsContact CE1-O 3.25Å; F98-A172 WeakPolarHBondContact CE1-O 3.16Å; L99-A172 HydrophobicContact CD2-CB 3.9Å; R102-A172 VanDerWaalsContact NH1-C 3.25Å; R102-A172 PolarHBondContact NH1-O 3.02Å; L104-A172 HydrophobicContact CD1-CB 4.5Å; V112-A172 HydrophobicContact CB-CB 4.31Å; V112-A172 WeakPolarHBondContact O-CB 3.32Å; V112-A172 PolarHBondContact O-N 2.89Å
173L93.5Very high97.4Very high35 Ų3544.9 Ų44.918%0.18324%0.24CC..SBendtrans-138.4129.1168-81.5179.2000111W90 N93 F98 T171W90-L173 HydrophobicContact CZ3-CB 4.29Å; W90-L173 HydrophobicContact CZ3-CD1 4.33Å; N93-L173 HydrophobicContact CB-CD1 3.76Å; N93-L173 HydrophobicContact CB-CG 4.13Å; N93-L173 WeakPolarHBondContact ND2-CD1 3.48Å; N93-L173 WeakPolarHBondContact OD1-CD1 3.39Å; F98-L173 HydrophobicContact CE1-CD2 4.29Å; F98-L173 HydrophobicContact CE1-CG 4.29Å; F98-L173 HydrophobicContact CZ-CD2 3.78Å; F98-L173 HydrophobicContact CZ-CG 4.18Å; T171-L173 PolarHBondContact O-N 3.06Å; T171-L173 PolarHBondContact OG1-O 3.04Å
174P95Very high97.4Very high37 Ų3742.2 Ų42.224%0.2423%0.232CC..  trans-61.3135.3173-26.636.6000111.7W163 L168 C176 R196W163-P174 HydrophobicContact CH2-CB 4.22Å; W163-P174 HydrophobicContact CZ3-CB 3.86Å; L168-P174 HydrophobicContact CD2-CB 4.33Å; P174-C176 PolarHBondContact O-N 2.85Å; P174-R196 PolarHBondContact O-NH2 2.79Å
175P96.4Very high97.5Very high2 Ų243.1 Ų43.11%0.01324%0.241CC..  trans-52.3130.3-178.8-35.141.6000113.9Y116 A162 W163 C178 R196Y116-P175 HydrophobicContact CD1-CB 3.98Å; Y116-P175 HydrophobicContact CD1-CG 4.35Å; Y116-P175 HydrophobicContact CE1-CB 3.44Å; Y116-P175 VanDerWaalsContact CE1-CB 3.44Å; Y116-P175 HydrophobicContact CE1-CG 4.19Å; A162-P175 HydrophobicContact CB-CB 4.15Å; A162-P175 HydrophobicContact CB-CG 4.37Å; A162-P175 WeakPolarHBondContact O-CG 3.4Å; W163-P175 HydrophobicContact CE3-CB 4.46Å; P175-C178 PolarHBondContact O-SG 2.87Å; P175-R196 PolarHBondContact O-NE 3.46Å; P175-R196 PolarHBondContact O-NH2 2.83Å
176C97.1Very high97.4Very high41 Ų4145.2 Ų45.228%0.27725%0.248SC..SBendtrans-82.9-44.7175.3-750000111.8Y116 P174 Q195 R196Y116-C176 PolarHBondContact OH-N 3.23Å; P174-C176 PolarHBondContact O-N 2.85Å; C176-Q195 CarbonylContact O-C 3.56Å; C176-Q195 WeakPolarHBondContact O-CA 3.3Å; C176-Q195 WeakPolarHBondContact O-CG 3.32Å; C176-R196 WeakPolarHBondContact O-CG 3.37Å; C176-R196 PolarHBondContact O-N 3.13Å
177H98.3Very high97.4Very high4 Ų445.2 Ų45.22%0.01924%0.24CC..EExtended strand (participates in β ladder)trans-96.4118171.248.485.6000110Y116 M193 Q195 N207 Y211Y116-H177 AromaticContact CD1-CE1 3.27Å; Y116-H177 WeakPolarHBondContact CD1-CE1 3.4Å; Y116-H177 AromaticContact CD1-ND1 3.61Å; Y116-H177 AromaticContact CE1-CD2 3.87Å; Y116-H177 AromaticContact CE1-CE1 3.04Å; Y116-H177 WeakPolarHBondContact CE1-CE1 3.32Å; Y116-H177 AromaticContact CE1-CG 3.79Å; Y116-H177 AromaticContact CE1-ND1 3.27Å; Y116-H177 VanDerWaalsContact CE1-ND1 3.27Å; Y116-H177 WeakPolarHBondContact CE1-ND1 3.42Å; Y116-H177 AromaticContact CE1-NE2 3.43Å; Y116-H177 WeakPolarHBondContact CE1-NE2 3.24Å; Y116-H177 WeakPolarHBondContact CE1-O 3.37Å; Y116-H177 AromaticContact CG-CE1 3.96Å; Y116-H177 AromaticContact CZ-CD2 3.99Å; Y116-H177 AromaticContact CZ-CE1 3.57Å; Y116-H177 AromaticContact CZ-NE2 3.47Å; H177-M193 HydrophobicContact CB-CE 3.68Å; H177-M193 HydrophobicContact CB-CG 4.3Å; H177-M193 HydrophobicContact CB-SD 3.44Å; H177-M193 WeakPolarHBondContact CB-SD 3.35Å; H177-Q195 HydrophobicContact CB-CB 4.36Å; H177-Q195 HydrophobicContact CB-CG 4.31Å; H177-N207 PolarHBondContact CD2-ND2 3.49Å; H177-Y211 HydrophobicContact CB-CE2 4.08Å; H177-Y211 AromaticContact CE1-CE2 3.91Å; H177-Y211 AromaticContact CG-CE2 3.72Å; H177-Y211 AromaticContact ND1-CE2 3.4Å; H177-Y211 WeakPolarHBondContact ND1-CE2 3.37Å; H177-Y211 AromaticContact ND1-CZ 3.65Å; H177-Y211 PolarHBondContact ND1-OH 2.64Å
178C96.9Very high97.5Very high8 Ų846 Ų465%0.05424%0.244CC..EExtended strand (participates in β ladder)trans-111.4-40.2-158.4-63.50000112.9N161 A162 W163 P175 Y194N161-C178 CarbonylContact C-O 3.58Å; N161-C178 WeakPolarHBondContact CA-O 3.46Å; N161-C178 PolarHBondContact OD1-O 2.94Å; A162-C178 PolarHBondContact N-O 2.75Å; W163-C178 HydrophobicContact CB-CB 3.9Å; P175-C178 PolarHBondContact O-SG 2.87Å; C178-Y194 PolarHBondContact N-O 3.44Å
179F98.6Very high97.6Very high76 Ų7644.5 Ų44.533%0.33324%0.236SC..EExtended strand (participates in β ladder)trans-138.6129.5-169.4-177.2-92000110V159 M160 N161 Q181 M193 Y194V159-F179 HydrophobicContact CB-CE2 3.91Å; V159-F179 HydrophobicContact CB-CZ 3.69Å; V159-F179 HydrophobicContact CG1-CE1 4.29Å; V159-F179 HydrophobicContact CG1-CE2 4.33Å; V159-F179 HydrophobicContact CG1-CZ 3.61Å; V159-F179 HydrophobicContact CG2-CE2 4.23Å; V159-F179 HydrophobicContact CG2-CZ 4.3Å; M160-F179 WeakPolarHBondContact O-CA 3.32Å; N161-F179 HydrophobicContact CB-CD2 4.16Å; F179-Q181 HydrophobicContact CE1-CB 4.05Å; F179-M193 CarbonylContact O-C 3.59Å; F179-M193 WeakPolarHBondContact O-CA 3.19Å; F179-Y194 PolarHBondContact N-O 2.9Å; F179-Y194 PolarHBondContact O-N 2.73Å
180A98.8Very high97.7Very high1 Ų138.8 Ų38.81%0.00821%0.206CC..EExtended strand (participates in β ladder)trans-124.6133.5174.900000109.9V159 M160 Q192 Y211V159-A180 CarbonylContact C-O 3.48Å; V159-A180 VanDerWaalsContact CA-O 3.24Å; V159-A180 WeakPolarHBondContact CA-O 3.1Å; M160-A180 PolarHBondContact N-O 2.94Å; M160-A180 PolarHBondContact O-N 3.37Å; A180-Q192 CarbonylContact C-O 3.51Å; A180-Q192 VanDerWaalsContact CA-O 3.32Å; A180-Q192 WeakPolarHBondContact CA-O 3.35Å; A180-Y211 HydrophobicContact CB-CD1 4.34Å; A180-Y211 HydrophobicContact CB-CE1 3.72Å
181Q98.9Very high97.7Very high66 Ų6636.1 Ų36.131%0.30819%0.192SC..EExtended strand (participates in β ladder)trans-117.6135172.4179.4170.719.400108.9R156 I158 V159 F179 C191 Q192R156-Q181 PolarHBondContact O-NE2 2.98Å; I158-Q181 WeakPolarHBondContact O-CA 3.27Å; V159-Q181 HydrophobicContact CG1-CB 4.01Å; V159-Q181 HydrophobicContact CG1-CG 3.87Å; F179-Q181 HydrophobicContact CE1-CB 4.05Å; Q181-C191 CarbonylContact O-C 3.55Å; Q181-C191 WeakPolarHBondContact O-CA 3.15Å; Q181-Q192 PolarHBondContact N-O 2.64Å; Q181-Q192 PolarHBondContact O-N 3.22Å
182F98.9Very high97.8Very high2 Ų240 Ų401%0.00921%0.21CC..EExtended strand (participates in β ladder)trans-102.2149.9175.3-60.9-85.6000110.7C145 I158 L189 S190 C191 L214 I218C145-F182 HydrophobicContact CB-CD2 4.33Å; C145-F182 HydrophobicContact CB-CE2 4.4Å; I158-F182 HydrophobicContact CB-CB 4.17Å; I158-F182 HydrophobicContact CG2-CB 3.65Å; I158-F182 HydrophobicContact CG2-CD2 4.01Å; I158-F182 HydrophobicContact CG2-CG 4.23Å; I158-F182 PolarHBondContact O-N 3.45Å; F182-L189 HydrophobicContact CB-CD1 3.99Å; F182-L189 HydrophobicContact CD1-CD1 4.29Å; F182-L189 HydrophobicContact CD1-CD2 4.32Å; F182-L189 HydrophobicContact CD1-CG 4.37Å; F182-S190 CarbonylContact C-O 3.46Å; F182-S190 VanDerWaalsContact CA-O 3.3Å; F182-S190 WeakPolarHBondContact CA-O 3.45Å; F182-C191 HydrophobicContact CD1-CB 3.88Å; F182-C191 HydrophobicContact CE1-CB 3.87Å; F182-L214 HydrophobicContact CZ-CD2 4.3Å; F182-I218 HydrophobicContact CE1-CD1 3.68Å; F182-I218 HydrophobicContact CE2-CD1 4.25Å; F182-I218 HydrophobicContact CZ-CD1 3.5Å; F182-I218 VanDerWaalsContact CZ-CD1 3.5Å
183F98.8Very high97.9Very high133 Ų13340 Ų4058%0.58321%0.21SC*.EExtended strand (participates in β ladder)trans-138.8120.6-177.1-176.5-97.9000109.4A185 S190F183-A185 HydrophobicContact CD1-CB 4.17Å; F183-A185 HydrophobicContact CE1-CB 3.51Å; F183-A185 HydrophobicContact CZ-CB 4.2Å; F183-S190 PolarHBondContact N-O 3.23Å; F183-S190 PolarHBondContact O-N 3.38Å
184V98.9Very high98.2Very high23 Ų2342.5 Ų42.514%0.13922%0.218CC..EExtended strand (participates in β ladder)trans-102.1125.7177.1-174.80000109.4I149 P153 I158 E188 L189 L224I149-V184 HydrophobicContact CG1-CG2 4.19Å; I149-V184 HydrophobicContact CG2-CG2 4.03Å; P153-V184 HydrophobicContact CB-CB 3.89Å; P153-V184 HydrophobicContact CB-CG1 3.85Å; P153-V184 HydrophobicContact CB-CG2 4.1Å; P153-V184 WeakPolarHBondContact O-CB 3.28Å; I158-V184 HydrophobicContact CD1-CG2 4.47Å; V184-E188 WeakPolarHBondContact CA-O 3.43Å; V184-L189 HydrophobicContact CG2-CD1 3.75Å; V184-L224 HydrophobicContact CG1-CD1 3.86Å; V184-L224 HydrophobicContact CG1-CD2 4.36Å; V184-L224 HydrophobicContact CG2-CD1 4.05Å
185A98.3Very high98.4Very high34 Ų3440.8 Ų40.828%0.28121%0.207SC..EExtended strand (participates in β ladder)trans-155.5141171.500000110.7F183 D187 E188F183-A185 HydrophobicContact CD1-CB 4.17Å; F183-A185 HydrophobicContact CE1-CB 3.51Å; F183-A185 HydrophobicContact CZ-CB 4.2Å; A185-D187 VanDerWaalsContact C-N 3.31Å; A185-D187 PolarHBondContact O-N 3.09Å; A185-E188 PolarHBondContact N-O 3.03Å; A185-E188 WeakPolarHBondContact O-CB 3.22Å; A185-E188 PolarHBondContact O-N 3.25Å
186N97.3Very high98.4Very high138 Ų13844.4 Ų44.474%0.73822%0.22SC*.THydrogen-bonded Turntrans52.644.2176.9-52.3-47.9000113.8E188 R225N186-E188 PolarHBondContact O-N 3.34Å; N186-R225 PolarHBondContact O-NH2 3.28Å
187D97.9Very high98.4Very high109 Ų10943.9 Ų43.958%0.58322%0.217SC*.THydrogen-bonded Turntrans56.825.3-174.8-47.8-49000114.1A185 L224 R225A185-D187 VanDerWaalsContact C-N 3.31Å; A185-D187 PolarHBondContact O-N 3.09Å; D187-L224 HydrophobicContact CB-CD2 4.41Å; D187-R225 PolarHBondContact O-N 3.17Å
188E98.7Very high98.4Very high33 Ų3343.7 Ų43.715%0.15422%0.216CC..EExtended strand (participates in β ladder)trans-119.2137175.9-63.7179.9161.700111.6R48 V184 A185 N186 R225R48-E188 VanDerWaalsContact CD-OE1 3.3Å; R48-E188 WeakPolarHBondContact CD-OE1 3.49Å; R48-E188 IonicContact CZ-OE1 3.92Å; R48-E188 IonicContact CZ-OE2 3.51Å; R48-E188 IonicContact NE-OE1 3.9Å; R48-E188 PolarHBondContact NE-OE1 3.39Å; R48-E188 IonicContact NE-OE2 2.67Å; R48-E188 PolarHBondContact NE-OE2 3.2Å; R48-E188 IonicContact NH2-OE2 2.73Å; R48-E188 PolarHBondContact NH2-OE2 2.63Å; V184-E188 WeakPolarHBondContact CA-O 3.43Å; A185-E188 PolarHBondContact N-O 3.03Å; A185-E188 WeakPolarHBondContact O-CB 3.22Å; A185-E188 PolarHBondContact O-N 3.25Å; N186-E188 PolarHBondContact O-N 3.34Å; E188-R225 CarbonylContact C-O 3.44Å; E188-R225 WeakPolarHBondContact CA-O 3.33Å; E188-R225 HydrophobicContact CG-CB 4.1Å
189L98.9Very high98.4Very high0 Ų044.3 Ų44.30%022%0.219CC..EExtended strand (participates in β ladder)trans-98.1123.4169.8-175.671.1000109.9I149 F182 V184 T215 I218 A219 L224 R225 G227I149-L189 HydrophobicContact CD1-CD1 3.64Å; I149-L189 HydrophobicContact CD1-CD2 4.12Å; I149-L189 HydrophobicContact CG1-CD1 4.06Å; F182-L189 HydrophobicContact CB-CD1 3.99Å; F182-L189 HydrophobicContact CD1-CD1 4.29Å; F182-L189 HydrophobicContact CD1-CD2 4.32Å; F182-L189 HydrophobicContact CD1-CG 4.37Å; V184-L189 HydrophobicContact CG2-CD1 3.75Å; L189-T215 HydrophobicContact CD2-CG2 4.4Å; L189-T215 HydrophobicContact CG-CG2 4.34Å; L189-T215 WeakPolarHBondContact O-CG2 3.46Å; L189-I218 HydrophobicContact CD2-CB 3.73Å; L189-I218 HydrophobicContact CD2-CG2 3.44Å; L189-I218 VanDerWaalsContact CD2-CG2 3.44Å; L189-A219 HydrophobicContact CB-CB 4Å; L189-A219 HydrophobicContact CD2-CB 4.09Å; L189-L224 HydrophobicContact CB-CB 4.38Å; L189-L224 HydrophobicContact CB-CD1 4.06Å; L189-R225 PolarHBondContact N-O 2.94Å; L189-G227 PolarHBondContact O-N 2.88Å
190S98.9Very high98.4Very high14 Ų1440.7 Ų40.710%0.09820%0.203CC..EExtended strand (participates in β ladder)trans-113.6157.7171.1-58.90000110.7F182 F183 D228F182-S190 CarbonylContact C-O 3.46Å; F182-S190 VanDerWaalsContact CA-O 3.3Å; F182-S190 WeakPolarHBondContact CA-O 3.45Å; F183-S190 PolarHBondContact N-O 3.23Å; F183-S190 PolarHBondContact O-N 3.38Å; S190-D228 CarbonylContact C-O 3.52Å; S190-D228 WeakPolarHBondContact CA-O 3.24Å; S190-D228 VanDerWaalsContact CB-O 3.23Å; S190-D228 WeakPolarHBondContact CB-O 3.44Å; S190-D228 PolarHBondContact OG-N 2.92Å
191C98.9Very high98.3Very high1 Ų140.6 Ų40.61%0.00720%0.202CC..EExtended strand (participates in β ladder)trans-130.6134.3176.5179.70000110.1Q181 F182 T215 D228 F229 I230Q181-C191 CarbonylContact O-C 3.55Å; Q181-C191 WeakPolarHBondContact O-CA 3.15Å; F182-C191 HydrophobicContact CD1-CB 3.88Å; F182-C191 HydrophobicContact CE1-CB 3.87Å; C191-T215 HydrophobicContact CB-CG2 4.13Å; C191-T215 WeakPolarHBondContact CB-OG1 3.47Å; C191-D228 PolarHBondContact N-O 2.84Å; C191-F229 HydrophobicContact CB-CD2 4.27Å; C191-F229 CarbonylContact O-C 3.5Å; C191-F229 WeakPolarHBondContact O-CA 3.34Å; C191-I230 WeakPolarHBondContact O-CD1 3.48Å; C191-I230 PolarHBondContact O-N 3.4Å
192Q98.9Very high98.2Very high83 Ų8340.4 Ų40.439%0.38820%0.203SC..EExtended strand (participates in β ladder)trans-111.7125.4164.3179.9173.7-5900109.3A180 Q181 I230A180-Q192 CarbonylContact C-O 3.51Å; A180-Q192 VanDerWaalsContact CA-O 3.32Å; A180-Q192 WeakPolarHBondContact CA-O 3.35Å; Q181-Q192 PolarHBondContact N-O 2.64Å; Q181-Q192 PolarHBondContact O-N 3.22Å; Q192-I230 CarbonylContact C-O 3.59Å; Q192-I230 VanDerWaalsContact CA-O 3.31Å; Q192-I230 WeakPolarHBondContact CA-O 3.25Å; Q192-I230 HydrophobicContact CB-CB 4.04Å; Q192-I230 HydrophobicContact CG-CB 3.99Å; Q192-I230 HydrophobicContact CG-CG2 4.02Å
193M98.8Very high98Very high0 Ų041.3 Ų41.30%021%0.213CC..EExtended strand (participates in β ladder)trans-117.7134.2178.4-176.5-85.1-79.900111.4H177 F179 Q195 N207 Y211 F229 I230 H231 T232H177-M193 HydrophobicContact CB-CE 3.68Å; H177-M193 HydrophobicContact CB-CG 4.3Å; H177-M193 HydrophobicContact CB-SD 3.44Å; H177-M193 WeakPolarHBondContact CB-SD 3.35Å; F179-M193 CarbonylContact O-C 3.59Å; F179-M193 WeakPolarHBondContact O-CA 3.19Å; M193-Q195 HydrophobicContact CE-CB 4.19Å; M193-Q195 HydrophobicContact SD-CB 3.74Å; M193-N207 HydrophobicContact CE-CB 4.1Å; M193-Y211 HydrophobicContact CB-CD1 4.01Å; M193-Y211 HydrophobicContact CB-CE1 4.2Å; M193-Y211 HydrophobicContact CB-CG 4.28Å; M193-Y211 HydrophobicContact CE-CD2 3.78Å; M193-Y211 HydrophobicContact CE-CE2 3.91Å; M193-Y211 HydrophobicContact CE-CG 4.35Å; M193-Y211 HydrophobicContact CG-CD1 3.95Å; M193-Y211 HydrophobicContact CG-CD2 4.19Å; M193-Y211 HydrophobicContact CG-CE1 3.72Å; M193-Y211 HydrophobicContact CG-CE2 3.94Å; M193-Y211 HydrophobicContact CG-CG 4.17Å; M193-F229 HydrophobicContact CB-CE2 3.73Å; M193-F229 HydrophobicContact CB-CZ 4.18Å; M193-F229 HydrophobicContact CE-CZ 4.23Å; M193-I230 PolarHBondContact N-O 3.43Å; M193-H231 VanDerWaalsContact CE-CD2 3.47Å; M193-H231 WeakPolarHBondContact CE-CD2 3.28Å; M193-H231 WeakPolarHBondContact CE-NE2 3.46Å; M193-T232 PolarHBondContact O-N 3.49Å
194Y98.8Very high98Very high87 Ų8735 Ų3534%0.34119%0.185SC..EExtended strand (participates in β ladder)trans-99120.5171.5-178.7-99.4000111.3C178 F179 R196 T232C178-Y194 PolarHBondContact N-O 3.44Å; F179-Y194 PolarHBondContact N-O 2.9Å; F179-Y194 PolarHBondContact O-N 2.73Å; Y194-R196 HydrophobicContact CE1-CB 3.88Å; Y194-T232 CarbonylContact C-O 3.33Å; Y194-T232 WeakPolarHBondContact CA-O 3.47Å; Y194-T232 HydrophobicContact CD2-CG2 3.78Å; Y194-T232 HydrophobicContact CE2-CG2 4.3Å
195Q98.7Very high98Very high2 Ų233.9 Ų33.91%0.00918%0.179CC..EExtended strand (participates in β ladder)trans-110.3107.4176.3-175.7168.6-17.100110.1C176 H177 M193 S197 A198 N207 H231 T232 L233 G234C176-Q195 CarbonylContact O-C 3.56Å; C176-Q195 WeakPolarHBondContact O-CA 3.3Å; C176-Q195 WeakPolarHBondContact O-CG 3.32Å; H177-Q195 HydrophobicContact CB-CB 4.36Å; H177-Q195 HydrophobicContact CB-CG 4.31Å; M193-Q195 HydrophobicContact CE-CB 4.19Å; M193-Q195 HydrophobicContact SD-CB 3.74Å; Q195-S197 VanDerWaalsContact C-N 3.29Å; Q195-S197 VanDerWaalsContact CG-O 3.25Å; Q195-S197 WeakPolarHBondContact CG-O 3.38Å; Q195-S197 PolarHBondContact NE2-O 3.13Å; Q195-S197 PolarHBondContact O-N 3.11Å; Q195-A198 HydrophobicContact CG-CB 4.07Å; Q195-N207 VanDerWaalsContact CD-ND2 3.28Å; Q195-N207 PolarHBondContact NE2-ND2 3.47Å; Q195-N207 VanDerWaalsContact NE2-ND2 3.13Å; Q195-N207 PolarHBondContact OE1-ND2 2.92Å; Q195-H231 PolarHBondContact OE1-CE1 2.9Å; Q195-H231 VanDerWaalsContact OE1-CE1 3.23Å; Q195-H231 PolarHBondContact OE1-NE2 3.41Å; Q195-T232 PolarHBondContact N-O 3.36Å; Q195-L233 HydrophobicContact CB-CD2 4.09Å; Q195-G234 PolarHBondContact O-N 3.15Å
196R98Very high98Very high77 Ų7733.8 Ų33.829%0.29117%0.172SC..EExtended strand (participates in β ladder)trans-66.6-32.4-176.571.7172.217882.87.4112.8W163 P174 P175 C176 Y194 D235W163-R196 VanDerWaalsContact CZ3-CZ 3.48Å; P174-R196 PolarHBondContact O-NH2 2.79Å; P175-R196 PolarHBondContact O-NE 3.46Å; P175-R196 PolarHBondContact O-NH2 2.83Å; C176-R196 WeakPolarHBondContact O-CG 3.37Å; C176-R196 PolarHBondContact O-N 3.13Å; Y194-R196 HydrophobicContact CE1-CB 3.88Å; R196-D235 WeakPolarHBondContact O-CB 3.32Å; R196-D235 PolarHBondContact O-N 3.17Å
197S96.8Very high98.1Very high30 Ų3027.8 Ų27.821%0.2114%0.14CC..EExtended strand (participates in β ladder)trans-129.9105.7-175.5-177.30000107.7Q195 H237Q195-S197 VanDerWaalsContact C-N 3.29Å; Q195-S197 VanDerWaalsContact CG-O 3.25Å; Q195-S197 WeakPolarHBondContact CG-O 3.38Å; Q195-S197 PolarHBondContact NE2-O 3.13Å; Q195-S197 PolarHBondContact O-N 3.11Å; S197-H237 PolarHBondContact OG-CE1 2.8Å
198A97.9Very high98.1Very high0 Ų022.6 Ų22.60%011%0.112CC..EExtended strand (participates in β ladder)trans-121.682.8-164.500000111Q195 M200 V204 L233 D235 A236 H237Q195-A198 HydrophobicContact CG-CB 4.07Å; A198-M200 PolarHBondContact O-N 3.45Å; A198-V204 HydrophobicContact CB-CG2 3.69Å; A198-L233 HydrophobicContact CB-CB 3.93Å; A198-L233 HydrophobicContact CB-CD1 4.2Å; A198-L233 HydrophobicContact CB-CD2 3.77Å; A198-L233 HydrophobicContact CB-CG 4.18Å; A198-D235 WeakPolarHBondContact CA-O 3.5Å; A198-D235 WeakPolarHBondContact CB-O 3.43Å; A198-D235 PolarHBondContact N-O 3.36Å; A198-A236 HydrophobicContact CB-CB 4.44Å; A198-H237 PolarHBondContact N-CE1 2.87Å; A198-H237 PolarHBondContact O-N 2.56Å
199D96.9Very high98.1Very high21 Ų2121 Ų2111%0.11211%0.105CC..EExtended strand (participates in β ladder)trans-62.1104.8165.8168.623.5000109.2G201 L202 G203 V204 H237 Y239D199-G201 PolarHBondContact O-N 2.76Å; D199-G201 WeakPolarHBondContact OD1-CA 3.47Å; D199-G201 PolarHBondContact OD1-N 3.37Å; D199-L202 PolarHBondContact OD1-N 2.92Å; D199-L202 WeakPolarHBondContact OD2-CA 3.25Å; D199-L202 WeakPolarHBondContact OD2-CB 3.23Å; D199-L202 PolarHBondContact OD2-N 2.81Å; D199-G203 PolarHBondContact O-N 2.86Å; D199-G203 PolarHBondContact OD2-N 3.12Å; D199-G203 VanDerWaalsContact OD2-N 3.13Å; D199-V204 WeakPolarHBondContact O-CB 3.21Å; D199-V204 WeakPolarHBondContact O-CG2 3.44Å; D199-V204 PolarHBondContact O-N 2.96Å; D199-H237 PolarHBondContact N-NE2 2.89Å; D199-Y239 HydrophobicContact CB-CE2 4.06Å
200M98Very high98.1Very high0 Ų021 Ų210%011%0.105CC..THydrogen-bonded Turntrans-69.3-21.3-178.3-64.7-64-66.500112.3Y13 Q16 L17 I20 A198 V204 P205 L233 A236 H237 I238Y13-M200 HydrophobicContact CD2-CE 3.99Å; Y13-M200 HydrophobicContact CE2-CE 3.88Å; Y13-M200 PolarHBondContact OH-O 3.32Å; Q16-M200 HydrophobicContact CB-CE 3.81Å; L17-M200 HydrophobicContact CD2-CB 3.61Å; I20-M200 HydrophobicContact CD1-CB 4.5Å; I20-M200 HydrophobicContact CD1-CE 4.35Å; I20-M200 HydrophobicContact CD1-CG 3.51Å; I20-M200 HydrophobicContact CD1-SD 4.29Å; A198-M200 PolarHBondContact O-N 3.45Å; M200-V204 HydrophobicContact CE-CG1 4.48Å; M200-V204 HydrophobicContact SD-CB 4.2Å; M200-V204 HydrophobicContact SD-CG1 4.14Å; M200-V204 HydrophobicContact SD-CG2 3.81Å; M200-P205 WeakPolarHBondContact O-CD 3.16Å; M200-L233 HydrophobicContact CE-CD1 4.21Å; M200-L233 HydrophobicContact SD-CD1 3.44Å; M200-L233 WeakPolarHBondContact SD-CD1 3.42Å; M200-A236 HydrophobicContact CG-CB 4.48Å; M200-A236 HydrophobicContact SD-CB 4.28Å; M200-H237 WeakPolarHBondContact CB-O 3.47Å; M200-H237 WeakPolarHBondContact CG-O 3.25Å; M200-H237 PolarHBondContact N-O 3.23Å; M200-I238 HydrophobicContact CB-CG1 4.11Å
201G97.2Very high98.1Very high0 Ų020.5 Ų20.50%010%0.101CC..THydrogen-bonded Turntrans-76-58.3-179.100000112.1K58 D199 M290K58-G201 PolarHBondContact NZ-O 3.26Å; D199-G201 PolarHBondContact O-N 2.76Å; D199-G201 WeakPolarHBondContact OD1-CA 3.47Å; D199-G201 PolarHBondContact OD1-N 3.37Å; G201-M290 WeakPolarHBondContact O-CE 3.32Å
202L96Very high98.1Very high61 Ų6120.5 Ų20.532%0.31910%0.101SC..THydrogen-bonded Turntrans-111.2-53.7-175-59.4167.3000112.4D199 P205 F206 M290D199-L202 PolarHBondContact OD1-N 2.92Å; D199-L202 WeakPolarHBondContact OD2-CA 3.25Å; D199-L202 WeakPolarHBondContact OD2-CB 3.23Å; D199-L202 PolarHBondContact OD2-N 2.81Å; L202-P205 WeakPolarHBondContact O-CD 3.31Å; L202-F206 PolarHBondContact O-N 2.85Å; L202-M290 HydrophobicContact CD1-CB 4.38Å; L202-M290 HydrophobicContact CD2-CB 4.1Å; L202-M290 HydrophobicContact CD2-CE 3.87Å; L202-M290 HydrophobicContact CG-CB 4.36Å; L202-M290 HydrophobicContact CG-CE 4.46Å
203G96.6Very high98.1Very high21 Ų2116.6 Ų16.622%0.2168%0.082CC..Hα-helixtrans-63.2-51-170.900000114.6D199 F206 N207D199-G203 PolarHBondContact O-N 2.86Å; D199-G203 PolarHBondContact OD2-N 3.12Å; D199-G203 VanDerWaalsContact OD2-N 3.13Å; G203-F206 WeakPolarHBondContact O-CB 3.32Å; G203-F206 PolarHBondContact O-N 3.36Å; G203-F206 VanDerWaalsContact O-N 3.15Å; G203-N207 PolarHBondContact O-N 3.46Å; G203-N207 PolarHBondContact O-ND2 2.72Å
204V98.5Very high98.1Very high0 Ų016.6 Ų16.60%08%0.082CC..Hα-helixtrans-60.2-49.8-177.51650000112.2Y13 A198 D199 M200 F206 N207 I208 L233Y13-V204 HydrophobicContact CD2-CG1 4.23Å; Y13-V204 HydrophobicContact CE2-CG1 4.02Å; A198-V204 HydrophobicContact CB-CG2 3.69Å; D199-V204 WeakPolarHBondContact O-CB 3.21Å; D199-V204 WeakPolarHBondContact O-CG2 3.44Å; D199-V204 PolarHBondContact O-N 2.96Å; M200-V204 HydrophobicContact CE-CG1 4.48Å; M200-V204 HydrophobicContact SD-CB 4.2Å; M200-V204 HydrophobicContact SD-CG1 4.14Å; M200-V204 HydrophobicContact SD-CG2 3.81Å; V204-F206 PolarHBondContact O-N 2.92Å; V204-N207 PolarHBondContact O-N 2.89Å; V204-I208 HydrophobicContact CG1-CD1 3.68Å; V204-I208 HydrophobicContact CG1-CG1 4.22Å; V204-I208 WeakPolarHBondContact O-CD1 3.35Å; V204-I208 WeakPolarHBondContact O-CG1 3.45Å; V204-I208 PolarHBondContact O-N 3.07Å; V204-L233 HydrophobicContact CG2-CD1 4.31Å; V204-L233 HydrophobicContact CG2-CD2 4.08Å
205P98.4Very high98.1Very high1 Ų112.4 Ų12.41%0.0067%0.066CC..Hα-helixtrans-52-39.4172.5-31.637.9000114.6Y13 L55 V60 M200 L202Y13-P205 HydrophobicContact CE2-CG 4.14Å; Y13-P205 WeakPolarHBondContact OH-CG 3.2Å; L55-P205 HydrophobicContact CD1-CB 3.66Å; L55-P205 HydrophobicContact CD1-CG 3.66Å; L55-P205 HydrophobicContact CG-CB 4.19Å; V60-P205 HydrophobicContact CG2-CB 4.4Å; M200-P205 WeakPolarHBondContact O-CD 3.16Å; L202-P205 WeakPolarHBondContact O-CD 3.31Å
206F98.3Very high98.1Very high31 Ų3113.3 Ų13.314%0.1367%0.069CC..Hα-helixtrans-68.2-47.2178.6-159.4-76.2000110.9I65 E68 I89 L202 G203 V204 I208 A209 S210I65-F206 VanDerWaalsContact CA-CZ 3.45Å; I65-F206 HydrophobicContact CB-CE1 4.1Å; I65-F206 HydrophobicContact CB-CZ 4.15Å; I65-F206 HydrophobicContact CD1-CD2 4.39Å; I65-F206 HydrophobicContact CD1-CG 4.48Å; I65-F206 HydrophobicContact CG1-CD1 3.68Å; I65-F206 HydrophobicContact CG1-CD2 3.71Å; I65-F206 HydrophobicContact CG1-CE1 3.57Å; I65-F206 HydrophobicContact CG1-CE2 3.64Å; I65-F206 HydrophobicContact CG1-CG 3.75Å; I65-F206 HydrophobicContact CG1-CZ 3.58Å; I65-F206 VanDerWaalsContact N-CZ 3.3Å; E68-F206 HydrophobicContact CB-CE1 4.48Å; E68-F206 WeakPolarHBondContact OE2-CE1 3.21Å; I89-F206 HydrophobicContact CD1-CZ 3.89Å; L202-F206 PolarHBondContact O-N 2.85Å; G203-F206 WeakPolarHBondContact O-CB 3.32Å; G203-F206 PolarHBondContact O-N 3.36Å; G203-F206 VanDerWaalsContact O-N 3.15Å; V204-F206 PolarHBondContact O-N 2.92Å; F206-I208 PolarHBondContact O-N 2.8Å; F206-A209 PolarHBondContact O-N 3.4Å; F206-S210 PolarHBondContact O-N 2.82Å
207N98.7Very high98.2Very high12 Ų129.7 Ų9.76%0.0646%0.056CC..Hα-helixtrans-71.2-30-176.7-63.6-20.9000113.5H177 M193 Q195 G203 V204 A209 S210 Y211H177-N207 PolarHBondContact CD2-ND2 3.49Å; M193-N207 HydrophobicContact CE-CB 4.1Å; Q195-N207 VanDerWaalsContact CD-ND2 3.28Å; Q195-N207 PolarHBondContact NE2-ND2 3.47Å; Q195-N207 VanDerWaalsContact NE2-ND2 3.13Å; Q195-N207 PolarHBondContact OE1-ND2 2.92Å; G203-N207 PolarHBondContact O-N 3.46Å; G203-N207 PolarHBondContact O-ND2 2.72Å; V204-N207 PolarHBondContact O-N 2.89Å; N207-A209 VanDerWaalsContact C-N 3.33Å; N207-S210 PolarHBondContact O-N 3.01Å; N207-Y211 PolarHBondContact O-N 2.91Å
208I98.8Very high98.3Very high0 Ų08.2 Ų8.20%05%0.046CC..Hα-helixtrans-57.9-50.1171.6-68.3157.4000109.9Y13 Y45 P53 V204 F206 S212 F229 H231Y13-I208 HydrophobicContact CD2-CD1 4.36Å; Y45-I208 HydrophobicContact CD1-CG2 3.97Å; Y45-I208 HydrophobicContact CD2-CG2 3.97Å; Y45-I208 HydrophobicContact CE1-CD1 4.19Å; Y45-I208 HydrophobicContact CE1-CG2 3.91Å; Y45-I208 HydrophobicContact CE2-CB 4.49Å; Y45-I208 HydrophobicContact CE2-CD1 4.06Å; Y45-I208 HydrophobicContact CE2-CG1 3.78Å; Y45-I208 HydrophobicContact CE2-CG2 3.89Å; Y45-I208 HydrophobicContact CG-CG2 4.01Å; Y45-I208 WeakPolarHBondContact OH-CD1 3.4Å; P53-I208 HydrophobicContact CB-CG2 3.76Å; P53-I208 HydrophobicContact CG-CG2 3.78Å; P53-I208 WeakPolarHBondContact O-CG2 3.38Å; V204-I208 HydrophobicContact CG1-CD1 3.68Å; V204-I208 HydrophobicContact CG1-CG1 4.22Å; V204-I208 WeakPolarHBondContact O-CD1 3.35Å; V204-I208 WeakPolarHBondContact O-CG1 3.45Å; V204-I208 PolarHBondContact O-N 3.07Å; F206-I208 PolarHBondContact O-N 2.8Å; I208-S212 WeakPolarHBondContact O-CB 3.4Å; I208-S212 PolarHBondContact O-N 3.49Å; I208-S212 VanDerWaalsContact O-N 3.14Å; I208-S212 PolarHBondContact O-OG 3.26Å; I208-F229 HydrophobicContact CB-CE1 4.32Å; I208-F229 HydrophobicContact CG1-CE1 4.29Å; I208-F229 HydrophobicContact CG2-CD1 4.37Å; I208-F229 HydrophobicContact CG2-CE1 4.38Å; I208-H231 WeakPolarHBondContact CG1-ND1 3.36Å
209A98.8Very high98.3Very high0 Ų08.3 Ų8.30%05%0.046CC..Hα-helixtrans-68.4-43.6179.300000111.6F52 L54 I65 F206 N207 S212 L213F52-A209 HydrophobicContact CE1-CB 4.05Å; F52-A209 HydrophobicContact CZ-CB 3.93Å; F52-A209 WeakPolarHBondContact CZ-O 3.48Å; L54-A209 HydrophobicContact CD1-CB 3.82Å; I65-A209 HydrophobicContact CD1-CB 3.63Å; I65-A209 HydrophobicContact CG1-CB 4.43Å; I65-A209 HydrophobicContact CG2-CB 4.08Å; F206-A209 PolarHBondContact O-N 3.4Å; N207-A209 VanDerWaalsContact C-N 3.33Å; A209-S212 PolarHBondContact O-N 2.9Å; A209-L213 WeakPolarHBondContact O-CB 3.39Å; A209-L213 PolarHBondContact O-N 3.16Å
210S98.8Very high98.4Very high1 Ų19.9 Ų9.91%0.0075%0.053CC..Hα-helixtrans-59.4-53.4-179.3-177.10000112.5L69 F206 N207 S212 L213 L214L69-S210 WeakPolarHBondContact CD2-O 3.41Å; F206-S210 PolarHBondContact O-N 2.82Å; N207-S210 PolarHBondContact O-N 3.01Å; S210-S212 VanDerWaalsContact C-N 3.34Å; S210-S212 PolarHBondContact O-N 2.86Å; S210-L213 WeakPolarHBondContact O-CB 3.43Å; S210-L213 PolarHBondContact O-N 2.99Å; S210-L213 VanDerWaalsContact O-N 3.15Å; S210-L214 PolarHBondContact O-N 3.11Å
211Y98.9Very high98.4Very high3 Ų310.2 Ų10.21%0.0126%0.055CC..Hα-helixtrans-72.6-27179.6-85.2-95.1000113.4W120 H177 A180 M193 N207 L213 L214 T215 F229W120-Y211 WeakPolarHBondContact CZ2-OH 3.41Å; H177-Y211 HydrophobicContact CB-CE2 4.08Å; H177-Y211 AromaticContact CE1-CE2 3.91Å; H177-Y211 AromaticContact CG-CE2 3.72Å; H177-Y211 AromaticContact ND1-CE2 3.4Å; H177-Y211 WeakPolarHBondContact ND1-CE2 3.37Å; H177-Y211 AromaticContact ND1-CZ 3.65Å; H177-Y211 PolarHBondContact ND1-OH 2.64Å; A180-Y211 HydrophobicContact CB-CD1 4.34Å; A180-Y211 HydrophobicContact CB-CE1 3.72Å; M193-Y211 HydrophobicContact CB-CD1 4.01Å; M193-Y211 HydrophobicContact CB-CE1 4.2Å; M193-Y211 HydrophobicContact CB-CG 4.28Å; M193-Y211 HydrophobicContact CE-CD2 3.78Å; M193-Y211 HydrophobicContact CE-CE2 3.91Å; M193-Y211 HydrophobicContact CE-CG 4.35Å; M193-Y211 HydrophobicContact CG-CD1 3.95Å; M193-Y211 HydrophobicContact CG-CD2 4.19Å; M193-Y211 HydrophobicContact CG-CE1 3.72Å; M193-Y211 HydrophobicContact CG-CE2 3.94Å; M193-Y211 HydrophobicContact CG-CG 4.17Å; N207-Y211 PolarHBondContact O-N 2.91Å; Y211-L213 VanDerWaalsContact C-N 3.32Å; Y211-L214 HydrophobicContact CD1-CD2 4.09Å; Y211-L214 HydrophobicContact CE1-CD2 4.12Å; Y211-T215 WeakPolarHBondContact O-CB 3.38Å; Y211-T215 PolarHBondContact O-N 3.03Å; Y211-T215 PolarHBondContact O-OG1 2.94Å; Y211-F229 HydrophobicContact CG-CE2 4.08Å; Y211-F229 HydrophobicContact CG-CZ 4.44Å
212S98.9Very high98.5Very high0 Ų011.4 Ų11.40%06%0.062CC..Hα-helixtrans-65.4-39.3169.9-63.20000111.4P53 I208 A209 S210 R216P53-S212 WeakPolarHBondContact CG-OG 3.1Å; I208-S212 WeakPolarHBondContact O-CB 3.4Å; I208-S212 PolarHBondContact O-N 3.49Å; I208-S212 VanDerWaalsContact O-N 3.14Å; I208-S212 PolarHBondContact O-OG 3.26Å; A209-S212 PolarHBondContact O-N 2.9Å; S210-S212 VanDerWaalsContact C-N 3.34Å; S210-S212 PolarHBondContact O-N 2.86Å; S212-R216 WeakPolarHBondContact O-CG 3.35Å; S212-R216 PolarHBondContact O-N 3.41Å; S212-R216 VanDerWaalsContact O-N 3.09Å
213L98.9Very high98.6Very high1 Ų112 Ų121%0.0058%0.083CC..Hα-helixtrans-67-47.3174.9177.961.1000110.5F52 W62 V66 L69 A209 S210 Y211 T215 R216 M217 L260 F277F52-L213 HydrophobicContact CE2-CB 3.96Å; F52-L213 HydrophobicContact CZ-CB 4.14Å; W62-L213 HydrophobicContact CH2-CD1 4.46Å; W62-L213 HydrophobicContact CH2-CD2 4.07Å; W62-L213 HydrophobicContact CZ3-CD2 4.38Å; V66-L213 HydrophobicContact CG2-CD2 4.06Å; L69-L213 HydrophobicContact CD2-CB 3.77Å; L69-L213 HydrophobicContact CD2-CD2 3.64Å; L69-L213 HydrophobicContact CD2-CG 3.58Å; A209-L213 WeakPolarHBondContact O-CB 3.39Å; A209-L213 PolarHBondContact O-N 3.16Å; S210-L213 WeakPolarHBondContact O-CB 3.43Å; S210-L213 PolarHBondContact O-N 2.99Å; S210-L213 VanDerWaalsContact O-N 3.15Å; Y211-L213 VanDerWaalsContact C-N 3.32Å; L213-T215 VanDerWaalsContact C-N 3.3Å; L213-T215 PolarHBondContact O-N 3.19Å; L213-R216 CarbonylContact O-C 3.56Å; L213-R216 WeakPolarHBondContact O-CA 3.43Å; L213-R216 WeakPolarHBondContact O-CB 3.04Å; L213-R216 PolarHBondContact O-N 2.56Å; L213-M217 HydrophobicContact CD1-CG 4.16Å; L213-M217 HydrophobicContact CD1-SD 4.25Å; L213-M217 HydrophobicContact CD2-SD 4.46Å; L213-M217 HydrophobicContact CG-CG 4.31Å; L213-M217 HydrophobicContact CG-SD 3.85Å; L213-M217 VanDerWaalsContact O-CG 3.3Å; L213-M217 WeakPolarHBondContact O-CG 3.27Å; L213-M217 PolarHBondContact O-N 2.95Å; L213-L260 HydrophobicContact CD1-CD2 3.57Å; L213-F277 HydrophobicContact CD1-CD1 3.64Å; L213-F277 HydrophobicContact CD1-CE1 3.66Å; L213-F277 HydrophobicContact CD1-CG 4.21Å; L213-F277 HydrophobicContact CD1-CZ 4.23Å
214L98.9Very high98.7Very high0 Ų012.6 Ų12.60%08%0.081CC..Hα-helixtrans-55-46.5175.7-179.461.6000111.5L69 I73 W120 L142 M160 F182 S210 Y211 R216 M217 I218L69-L214 HydrophobicContact CD1-CB 4.12Å; L69-L214 HydrophobicContact CD1-CD1 4.31Å; L69-L214 HydrophobicContact CD2-CB 4.1Å; I73-L214 HydrophobicContact CD1-CD1 4.24Å; I73-L214 HydrophobicContact CG1-CD1 4.44Å; W120-L214 HydrophobicContact CH2-CD2 3.86Å; W120-L214 HydrophobicContact CZ3-CD1 4.36Å; W120-L214 HydrophobicContact CZ3-CD2 3.96Å; L142-L214 HydrophobicContact CD1-CD1 4.31Å; M160-L214 HydrophobicContact CE-CD2 3.93Å; F182-L214 HydrophobicContact CZ-CD2 4.3Å; S210-L214 PolarHBondContact O-N 3.11Å; Y211-L214 HydrophobicContact CD1-CD2 4.09Å; Y211-L214 HydrophobicContact CE1-CD2 4.12Å; L214-R216 VanDerWaalsContact C-N 3.3Å; L214-R216 PolarHBondContact O-N 3.15Å; L214-M217 PolarHBondContact O-N 3.35Å; L214-I218 HydrophobicContact CD1-CD1 3.82Å; L214-I218 HydrophobicContact CD1-CG1 4.15Å; L214-I218 HydrophobicContact CG-CD1 3.85Å; L214-I218 WeakPolarHBondContact O-CG1 3.38Å; L214-I218 PolarHBondContact O-N 3.44Å
215T98.9Very high98.7Very high0 Ų019.4 Ų19.40%011%0.107CC..Hα-helixtrans-60-42177.6-55.10000111.1L47 L189 C191 Y211 L213 A219L47-T215 HydrophobicContact CD1-CG2 3.92Å; L189-T215 HydrophobicContact CD2-CG2 4.4Å; L189-T215 HydrophobicContact CG-CG2 4.34Å; L189-T215 WeakPolarHBondContact O-CG2 3.46Å; C191-T215 HydrophobicContact CB-CG2 4.13Å; C191-T215 WeakPolarHBondContact CB-OG1 3.47Å; Y211-T215 WeakPolarHBondContact O-CB 3.38Å; Y211-T215 PolarHBondContact O-N 3.03Å; Y211-T215 PolarHBondContact O-OG1 2.94Å; L213-T215 VanDerWaalsContact C-N 3.3Å; L213-T215 PolarHBondContact O-N 3.19Å; T215-A219 VanDerWaalsContact O-CB 3.24Å; T215-A219 WeakPolarHBondContact O-CB 3.26Å; T215-A219 PolarHBondContact O-N 3.41Å
216R98.8Very high98.7Very high21 Ų2119.8 Ų19.88%0.07911%0.11CC..Hα-helixtrans-67.6-40.6176.9-72179.371.979.84.7112.4L47 D50 S212 L213 L214 A219 H220 A226 L260L47-R216 PolarHBondContact O-NH1 3.45Å; D50-R216 IonicContact OD1-CZ 3.48Å; D50-R216 IonicContact OD1-NH1 3.94Å; D50-R216 IonicContact OD1-NH2 2.65Å; D50-R216 PolarHBondContact OD1-NH2 3.07Å; S212-R216 WeakPolarHBondContact O-CG 3.35Å; S212-R216 PolarHBondContact O-N 3.41Å; S212-R216 VanDerWaalsContact O-N 3.09Å; L213-R216 CarbonylContact O-C 3.56Å; L213-R216 WeakPolarHBondContact O-CA 3.43Å; L213-R216 WeakPolarHBondContact O-CB 3.04Å; L213-R216 PolarHBondContact O-N 2.56Å; L214-R216 VanDerWaalsContact C-N 3.3Å; L214-R216 PolarHBondContact O-N 3.15Å; R216-A219 PolarHBondContact O-N 3.11Å; R216-H220 WeakPolarHBondContact O-CB 3.44Å; R216-H220 PolarHBondContact O-N 3.45Å; R216-A226 HydrophobicContact CG-CB 3.65Å; R216-L260 PolarHBondContact NH2-O 2.72Å
217M98.9Very high98.7Very high0 Ų018.3 Ų18.30%010%0.104CC..Hα-helixtrans-63.9-45.5177.3-67.1168.370.500111.3L69 L70 I73 L213 L214 H220 V221 I269 F272 F277L69-M217 HydrophobicContact CD2-SD 3.82Å; L69-M217 HydrophobicContact CG-SD 4.48Å; L70-M217 HydrophobicContact CD2-CE 3.96Å; I73-M217 HydrophobicContact CD1-CE 3.26Å; I73-M217 HydrophobicContact CD1-SD 3.96Å; L213-M217 HydrophobicContact CD1-CG 4.16Å; L213-M217 HydrophobicContact CD1-SD 4.25Å; L213-M217 HydrophobicContact CD2-SD 4.46Å; L213-M217 HydrophobicContact CG-CG 4.31Å; L213-M217 HydrophobicContact CG-SD 3.85Å; L213-M217 VanDerWaalsContact O-CG 3.3Å; L213-M217 WeakPolarHBondContact O-CG 3.27Å; L213-M217 PolarHBondContact O-N 2.95Å; L214-M217 PolarHBondContact O-N 3.35Å; M217-H220 WeakPolarHBondContact O-CB 3.38Å; M217-H220 PolarHBondContact O-N 3.48Å; M217-V221 PolarHBondContact O-N 3.44Å; M217-V221 VanDerWaalsContact O-N 3.09Å; M217-I269 HydrophobicContact CB-CD1 3.66Å; M217-I269 HydrophobicContact CE-CD1 4.03Å; M217-F272 HydrophobicContact CB-CD2 4.42Å; M217-F272 HydrophobicContact CB-CE2 3.93Å; M217-F272 HydrophobicContact CB-CZ 4.26Å; M217-F272 HydrophobicContact CE-CB 3.78Å; M217-F272 HydrophobicContact CE-CD1 4.47Å; M217-F272 HydrophobicContact CE-CD2 3.44Å; M217-F272 VanDerWaalsContact CE-CD2 3.44Å; M217-F272 HydrophobicContact CE-CE2 4.09Å; M217-F272 HydrophobicContact CE-CG 3.66Å; M217-F272 HydrophobicContact CG-CD2 4.45Å; M217-F272 HydrophobicContact CG-CE2 4.24Å; M217-F272 HydrophobicContact CG-CZ 4.36Å; M217-F277 HydrophobicContact CE-CZ 3.9Å; M217-F277 HydrophobicContact CG-CE1 3.82Å; M217-F277 HydrophobicContact CG-CZ 3.89Å; M217-F277 HydrophobicContact SD-CE1 4.23Å; M217-F277 HydrophobicContact SD-CZ 3.76Å
218I98.9Very high98.7Very high0 Ų018.7 Ų18.70%011%0.105CC..Hα-helixtrans-65.6-44.1177.1-64.5170.5000110.4L142 I146 I149 F182 L189 L214 H220 V221 T222 I269L142-I218 HydrophobicContact CD1-CD1 3.9Å; L142-I218 HydrophobicContact CD1-CG1 4.38Å; I146-I218 HydrophobicContact CG1-CG1 4.45Å; I146-I218 HydrophobicContact CG1-CG2 4.13Å; I149-I218 HydrophobicContact CD1-CG2 3.41Å; I149-I218 VanDerWaalsContact CD1-CG2 3.41Å; F182-I218 HydrophobicContact CE1-CD1 3.68Å; F182-I218 HydrophobicContact CE2-CD1 4.25Å; F182-I218 HydrophobicContact CZ-CD1 3.5Å; F182-I218 VanDerWaalsContact CZ-CD1 3.5Å; L189-I218 HydrophobicContact CD2-CB 3.73Å; L189-I218 HydrophobicContact CD2-CG2 3.44Å; L189-I218 VanDerWaalsContact CD2-CG2 3.44Å; L214-I218 HydrophobicContact CD1-CD1 3.82Å; L214-I218 HydrophobicContact CD1-CG1 4.15Å; L214-I218 HydrophobicContact CG-CD1 3.85Å; L214-I218 WeakPolarHBondContact O-CG1 3.38Å; L214-I218 PolarHBondContact O-N 3.44Å; I218-H220 VanDerWaalsContact C-N 3.28Å; I218-H220 PolarHBondContact O-N 3.3Å; I218-V221 WeakPolarHBondContact O-CG2 3.25Å; I218-V221 PolarHBondContact O-N 3.14Å; I218-T222 HydrophobicContact CG2-CG2 4.35Å; I218-T222 WeakPolarHBondContact O-CB 3.27Å; I218-T222 WeakPolarHBondContact O-CG2 3.4Å; I218-T222 PolarHBondContact O-N 2.95Å; I218-T222 VanDerWaalsContact O-N 3.11Å; I218-T222 PolarHBondContact O-OG1 2.82Å; I218-I269 HydrophobicContact CG1-CD1 4.26Å
219A98.7Very high98.7Very high2 Ų218.7 Ų18.72%0.01711%0.105CC..Hα-helixtrans-57.1-44.8175.700000111L189 T215 R216 T222 G223 L224L189-A219 HydrophobicContact CB-CB 4Å; L189-A219 HydrophobicContact CD2-CB 4.09Å; T215-A219 VanDerWaalsContact O-CB 3.24Å; T215-A219 WeakPolarHBondContact O-CB 3.26Å; T215-A219 PolarHBondContact O-N 3.41Å; R216-A219 PolarHBondContact O-N 3.11Å; A219-T222 CarbonylContact O-C 3.59Å; A219-T222 PolarHBondContact O-N 3.2Å; A219-T222 PolarHBondContact O-OG1 2.76Å; A219-G223 PolarHBondContact O-N 3.36Å; A219-L224 CarbonylContact C-O 3.6Å; A219-L224 HydrophobicContact CB-CB 4.27Å; A219-L224 PolarHBondContact O-N 2.95Å
220H98.6Very high98.7Very high53 Ų5319.1 Ų19.125%0.24511%0.108CC..Hα-helixtrans-55.9-55.8176.9-176.396.8000112.2R216 M217 I218 T222 G223 I262 D265 V266 F272R216-H220 WeakPolarHBondContact O-CB 3.44Å; R216-H220 PolarHBondContact O-N 3.45Å; M217-H220 WeakPolarHBondContact O-CB 3.38Å; M217-H220 PolarHBondContact O-N 3.48Å; I218-H220 VanDerWaalsContact C-N 3.28Å; I218-H220 PolarHBondContact O-N 3.3Å; H220-T222 PolarHBondContact O-N 3.1Å; H220-T222 VanDerWaalsContact O-N 3.15Å; H220-G223 PolarHBondContact O-N 3.46Å; H220-G223 VanDerWaalsContact O-N 3.15Å; H220-I262 HydrophobicContact CB-CD1 3.89Å; H220-D265 IonicContact CE1-OD1 4Å; H220-D265 IonicContact NE2-OD1 3.11Å; H220-D265 PolarHBondContact NE2-OD1 2.63Å; H220-V266 PolarHBondContact CD2-O 2.82Å; H220-V266 PolarHBondContact NE2-N 3.04Å; H220-V266 PolarHBondContact NE2-O 3.37Å; H220-F272 HydrophobicContact CB-CZ 4.35Å; H220-F272 AromaticContact CD2-CZ 3.91Å
221V98.7Very high98.7Very high8 Ų819.1 Ų19.15%0.04811%0.108CC..Hα-helixtrans-73.3-6.6-176.8-56.90000114I146 K150 M217 I218 F272I146-V221 HydrophobicContact CD1-CG2 4.46Å; I146-V221 HydrophobicContact CG2-CG2 4.47Å; K150-V221 WeakPolarHBondContact CE-O 3.46Å; K150-V221 PolarHBondContact NZ-O 3.05Å; M217-V221 PolarHBondContact O-N 3.44Å; M217-V221 VanDerWaalsContact O-N 3.09Å; I218-V221 WeakPolarHBondContact O-CG2 3.25Å; I218-V221 PolarHBondContact O-N 3.14Å; V221-F272 HydrophobicContact CG1-CE2 3.61Å; V221-F272 HydrophobicContact CG1-CZ 4.07Å
222T98.6Very high98.7Very high24 Ų2420.2 Ų20.215%0.14712%0.115CC..Hα-helixtrans-1091.7175.458.70000113.3I146 I149 K150 I218 A219 H220 L224I146-T222 HydrophobicContact CG2-CG2 4.02Å; I149-T222 HydrophobicContact CB-CG2 4.12Å; I149-T222 HydrophobicContact CG2-CG2 3.66Å; K150-T222 HydrophobicContact CD-CG2 4.47Å; K150-T222 HydrophobicContact CG-CG2 3.95Å; I218-T222 HydrophobicContact CG2-CG2 4.35Å; I218-T222 WeakPolarHBondContact O-CB 3.27Å; I218-T222 WeakPolarHBondContact O-CG2 3.4Å; I218-T222 PolarHBondContact O-N 2.95Å; I218-T222 VanDerWaalsContact O-N 3.11Å; I218-T222 PolarHBondContact O-OG1 2.82Å; A219-T222 CarbonylContact O-C 3.59Å; A219-T222 PolarHBondContact O-N 3.2Å; A219-T222 PolarHBondContact O-OG1 2.76Å; H220-T222 PolarHBondContact O-N 3.1Å; H220-T222 VanDerWaalsContact O-N 3.15Å; T222-L224 VanDerWaalsContact C-N 3.31Å
223G98Very high98.7Very high73 Ų7320.4 Ų20.475%0.75312%0.116SC*.THydrogen-bonded Turntrans71.92217900000114.4A219 H220A219-G223 PolarHBondContact O-N 3.36Å; H220-G223 PolarHBondContact O-N 3.46Å; H220-G223 VanDerWaalsContact O-N 3.15Å
224L98.6Very high98.7Very high34 Ų3420.4 Ų20.418%0.17812%0.116CC..  trans-104.7161.9179.9-63.8175.2000111.7I149 V184 D187 L189 A219 T222I149-L224 HydrophobicContact CG2-CD1 3.55Å; V184-L224 HydrophobicContact CG1-CD1 3.86Å; V184-L224 HydrophobicContact CG1-CD2 4.36Å; V184-L224 HydrophobicContact CG2-CD1 4.05Å; D187-L224 HydrophobicContact CB-CD2 4.41Å; L189-L224 HydrophobicContact CB-CB 4.38Å; L189-L224 HydrophobicContact CB-CD1 4.06Å; A219-L224 CarbonylContact C-O 3.6Å; A219-L224 HydrophobicContact CB-CB 4.27Å; A219-L224 PolarHBondContact O-N 2.95Å; T222-L224 VanDerWaalsContact C-N 3.31Å
225R98.4Very high98.6Very high143 Ų14322.1 Ų22.154%0.5413%0.125SC..EExtended strand (participates in β ladder)trans-84.9153.7166.5-63.6-178.8-63-115.9-5.6110.2N186 D187 E188 L189N186-R225 PolarHBondContact O-NH2 3.28Å; D187-R225 PolarHBondContact O-N 3.17Å; E188-R225 CarbonylContact C-O 3.44Å; E188-R225 WeakPolarHBondContact CA-O 3.33Å; E188-R225 HydrophobicContact CG-CB 4.1Å; L189-R225 PolarHBondContact N-O 2.94Å
226A98.7Very high98.6Very high10 Ų1022.1 Ų22.18%0.08313%0.125CC..EExtended strand (participates in β ladder)trans-79.9129170.800000111L47 R48 R216L47-A226 HydrophobicContact CB-CB 3.75Å; L47-A226 HydrophobicContact CD1-CB 4.25Å; R48-A226 WeakPolarHBondContact CG-O 3.48Å; R216-A226 HydrophobicContact CG-CB 3.65Å
227G98.6Very high98.5Very high0 Ų021.6 Ų21.60%012%0.124CC..EExtended strand (participates in β ladder)trans-94.2-107.5178.700000112.3L47 L189L47-G227 WeakPolarHBondContact CA-O 3.39Å; L47-G227 VanDerWaalsContact CB-O 3.26Å; L47-G227 WeakPolarHBondContact CB-O 3.47Å; L47-G227 PolarHBondContact N-O 3.17Å; L189-G227 PolarHBondContact O-N 2.88Å
228D98.6Very high98.5Very high19 Ų1921.6 Ų21.610%0.10212%0.124CC..EExtended strand (participates in β ladder)trans-114.6148.4-179.6-62.4-52.4000112.3R44 Y45 R48 S190 C191 I230R44-D228 HydrophobicContact CG-CB 4.2Å; R44-D228 IonicContact CZ-OD2 3.91Å; R44-D228 IonicContact NH1-OD2 3.26Å; R44-D228 PolarHBondContact NH1-OD2 2.77Å; Y45-D228 WeakPolarHBondContact O-CA 3.49Å; R48-D228 IonicContact CZ-OD1 2.75Å; R48-D228 IonicContact NH1-OD1 3.5Å; R48-D228 PolarHBondContact NH1-OD1 2.69Å; R48-D228 IonicContact NH1-OD2 3.49Å; R48-D228 PolarHBondContact NH1-OD2 2.92Å; R48-D228 IonicContact NH2-OD2 2.64Å; S190-D228 CarbonylContact C-O 3.52Å; S190-D228 WeakPolarHBondContact CA-O 3.24Å; S190-D228 VanDerWaalsContact CB-O 3.23Å; S190-D228 WeakPolarHBondContact CB-O 3.44Å; S190-D228 PolarHBondContact OG-N 2.92Å; C191-D228 PolarHBondContact N-O 2.84Å; D228-I230 HydrophobicContact CB-CD1 3.87Å
229F98.9Very high98.4Very high0 Ų022.8 Ų22.80%013%0.128CC..EExtended strand (participates in β ladder)trans-105.5125.5160.2172.5-115.4000109.6R44 Y45 L47 C191 M193 I208 Y211 H231R44-F229 CarbonylContact C-O 3.16Å; R44-F229 WeakPolarHBondContact CA-O 3.35Å; Y45-F229 AromaticContact CD2-CD1 3.63Å; Y45-F229 HydrophobicContact CD2-CD1 3.63Å; Y45-F229 HydrophobicContact CD2-CE1 4.14Å; Y45-F229 HydrophobicContact CE2-CD1 4.3Å; Y45-F229 HydrophobicContact CE2-CE1 4.37Å; Y45-F229 HydrophobicContact CG-CD1 4.39Å; Y45-F229 PolarHBondContact N-O 2.85Å; Y45-F229 PolarHBondContact O-N 3.39Å; L47-F229 HydrophobicContact CD1-CB 4.11Å; L47-F229 HydrophobicContact CD2-CB 4.37Å; L47-F229 HydrophobicContact CG-CB 4.39Å; C191-F229 HydrophobicContact CB-CD2 4.27Å; C191-F229 CarbonylContact O-C 3.5Å; C191-F229 WeakPolarHBondContact O-CA 3.34Å; M193-F229 HydrophobicContact CB-CE2 3.73Å; M193-F229 HydrophobicContact CB-CZ 4.18Å; M193-F229 HydrophobicContact CE-CZ 4.23Å; I208-F229 HydrophobicContact CB-CE1 4.32Å; I208-F229 HydrophobicContact CG1-CE1 4.29Å; I208-F229 HydrophobicContact CG2-CD1 4.37Å; I208-F229 HydrophobicContact CG2-CE1 4.38Å; Y211-F229 HydrophobicContact CG-CE2 4.08Å; Y211-F229 HydrophobicContact CG-CZ 4.44Å; F229-H231 HydrophobicContact CE1-CB 3.69Å; F229-H231 AromaticContact CE1-CG 3.98Å; F229-H231 HydrophobicContact CZ-CB 3.83Å; F229-H231 AromaticContact CZ-CG 3.91Å
230I98.9Very high98.1Very high9 Ų925.2 Ų25.25%0.04614%0.143CC..EExtended strand (participates in β ladder)trans-112.5123.3178.1-56.583000108Q42 N43 R44 C191 Q192 M193 D228Q42-I230 HydrophobicContact CG-CG2 3.67Å; N43-I230 WeakPolarHBondContact O-CA 3.41Å; R44-I230 HydrophobicContact CG-CG1 4.38Å; C191-I230 WeakPolarHBondContact O-CD1 3.48Å; C191-I230 PolarHBondContact O-N 3.4Å; Q192-I230 CarbonylContact C-O 3.59Å; Q192-I230 VanDerWaalsContact CA-O 3.31Å; Q192-I230 WeakPolarHBondContact CA-O 3.25Å; Q192-I230 HydrophobicContact CB-CB 4.04Å; Q192-I230 HydrophobicContact CG-CB 3.99Å; Q192-I230 HydrophobicContact CG-CG2 4.02Å; M193-I230 PolarHBondContact N-O 3.43Å; D228-I230 HydrophobicContact CB-CD1 3.87Å
231H98.8Very high97.9Very high2 Ų226.1 Ų26.11%0.00915%0.15CC..EExtended strand (participates in β ladder)trans-110.1108.8-178.9-160.3176.2000109.5Q42 N43 Y45 M193 Q195 I208 F229 L233Q42-H231 VanDerWaalsContact CA-O 3.27Å; Q42-H231 WeakPolarHBondContact CA-O 3.36Å; N43-H231 PolarHBondContact N-O 2.71Å; N43-H231 PolarHBondContact O-N 2.93Å; Y45-H231 HydrophobicContact CE2-CB 4.17Å; M193-H231 VanDerWaalsContact CE-CD2 3.47Å; M193-H231 WeakPolarHBondContact CE-CD2 3.28Å; M193-H231 WeakPolarHBondContact CE-NE2 3.46Å; Q195-H231 PolarHBondContact OE1-CE1 2.9Å; Q195-H231 VanDerWaalsContact OE1-CE1 3.23Å; Q195-H231 PolarHBondContact OE1-NE2 3.41Å; I208-H231 WeakPolarHBondContact CG1-ND1 3.36Å; F229-H231 HydrophobicContact CE1-CB 3.69Å; F229-H231 AromaticContact CE1-CG 3.98Å; F229-H231 HydrophobicContact CZ-CB 3.83Å; F229-H231 AromaticContact CZ-CG 3.91Å; H231-L233 WeakPolarHBondContact CD2-CD2 3.44Å; H231-L233 WeakPolarHBondContact NE2-CD2 3.33Å
232T98.8Very high97.8Very high26 Ų2625.8 Ų25.816%0.1615%0.148CC..EExtended strand (participates in β ladder)trans-99.7123.9176.3-550000108.8Q42 M193 Y194 Q195Q42-T232 PolarHBondContact NE2-OG1 2.87Å; M193-T232 PolarHBondContact O-N 3.49Å; Y194-T232 CarbonylContact C-O 3.33Å; Y194-T232 WeakPolarHBondContact CA-O 3.47Å; Y194-T232 HydrophobicContact CD2-CG2 3.78Å; Y194-T232 HydrophobicContact CE2-CG2 4.3Å; Q195-T232 PolarHBondContact N-O 3.36Å
233L98.7Very high97.7Very high3 Ų326.9 Ų26.92%0.01615%0.152CC..EExtended strand (participates in β ladder)trans-110.4130.8-174.5-48.9-178.8000109.7G40 L41 Q195 A198 M200 V204 H231 A236G40-L233 CarbonylContact C-O 3.53Å; G40-L233 WeakPolarHBondContact CA-O 3.36Å; L41-L233 HydrophobicContact CB-CB 4.25Å; L41-L233 HydrophobicContact CB-CD1 4.19Å; L41-L233 HydrophobicContact CB-CG 4.47Å; L41-L233 PolarHBondContact N-O 3.43Å; L41-L233 PolarHBondContact O-N 2.71Å; Q195-L233 HydrophobicContact CB-CD2 4.09Å; A198-L233 HydrophobicContact CB-CB 3.93Å; A198-L233 HydrophobicContact CB-CD1 4.2Å; A198-L233 HydrophobicContact CB-CD2 3.77Å; A198-L233 HydrophobicContact CB-CG 4.18Å; M200-L233 HydrophobicContact CE-CD1 4.21Å; M200-L233 HydrophobicContact SD-CD1 3.44Å; M200-L233 WeakPolarHBondContact SD-CD1 3.42Å; V204-L233 HydrophobicContact CG2-CD1 4.31Å; V204-L233 HydrophobicContact CG2-CD2 4.08Å; H231-L233 WeakPolarHBondContact CD2-CD2 3.44Å; H231-L233 WeakPolarHBondContact NE2-CD2 3.33Å; L233-A236 HydrophobicContact CB-CB 4Å; L233-A236 HydrophobicContact CD1-CB 4.09Å
234G98.2Very high97.6Very high2 Ų231.2 Ų31.22%0.02115%0.153CC..EExtended strand (participates in β ladder)trans-79.2-100.1169.900000110.5F39 G40 Q195 A236F39-G234 WeakPolarHBondContact CA-O 3.47Å; G40-G234 PolarHBondContact N-O 2.89Å; Q195-G234 PolarHBondContact O-N 3.15Å; G234-A236 PolarHBondContact O-N 3.22Å
235D97.5Very high97.6Very high36 Ų3630.4 Ų30.419%0.19315%0.151CC..EExtended strand (participates in β ladder)trans-74.491.3171.7-168.6-46.2000109.8R27 R196 A198 H237R27-D235 IonicContact CZ-OD2 2.82Å; R27-D235 IonicContact NH1-OD2 3.37Å; R27-D235 PolarHBondContact NH1-OD2 3.33Å; R196-D235 WeakPolarHBondContact O-CB 3.32Å; R196-D235 PolarHBondContact O-N 3.17Å; A198-D235 WeakPolarHBondContact CA-O 3.5Å; A198-D235 WeakPolarHBondContact CB-O 3.43Å; A198-D235 PolarHBondContact N-O 3.36Å; D235-H237 PolarHBondContact O-ND1 3.2Å; D235-H237 IonicContact OD1-CE1 3.5Å; D235-H237 IonicContact OD1-CG 3.99Å; D235-H237 IonicContact OD1-ND1 2.85Å; D235-H237 PolarHBondContact OD1-ND1 3.13Å
236A98.4Very high97.6Very high0 Ų023.6 Ų23.60%013%0.125CC..EExtended strand (participates in β ladder)trans-90112.3176.200000109.7I20 A37 V38 L41 A198 M200 L233 G234I20-A236 HydrophobicContact CD1-CB 4.06Å; A37-A236 CarbonylContact C-O 3.58Å; A37-A236 VanDerWaalsContact CA-O 3.31Å; A37-A236 WeakPolarHBondContact CA-O 3.29Å; V38-A236 PolarHBondContact N-O 3.24Å; V38-A236 PolarHBondContact O-N 3.15Å; L41-A236 HydrophobicContact CD1-CB 3.72Å; L41-A236 HydrophobicContact CG-CB 4.21Å; A198-A236 HydrophobicContact CB-CB 4.44Å; M200-A236 HydrophobicContact CG-CB 4.48Å; M200-A236 HydrophobicContact SD-CB 4.28Å; L233-A236 HydrophobicContact CB-CB 4Å; L233-A236 HydrophobicContact CD1-CB 4.09Å; G234-A236 PolarHBondContact O-N 3.22Å
237H97.9Very high97.5Very high9 Ų926 Ų264%0.04214%0.139CC..EExtended strand (participates in β ladder)trans-134.7155.4-169.855.8-95.8000114.1T35 L36 A37 S197 A198 D199 M200 D235 Y239T35-H237 HydrophobicContact CG2-CB 4.2Å; L36-H237 CarbonylContact O-C 3.57Å; L36-H237 VanDerWaalsContact O-CA 3.23Å; L36-H237 WeakPolarHBondContact O-CA 3.48Å; A37-H237 HydrophobicContact CB-CB 3.87Å; S197-H237 PolarHBondContact OG-CE1 2.8Å; A198-H237 PolarHBondContact N-CE1 2.87Å; A198-H237 PolarHBondContact O-N 2.56Å; D199-H237 PolarHBondContact N-NE2 2.89Å; M200-H237 WeakPolarHBondContact CB-O 3.47Å; M200-H237 WeakPolarHBondContact CG-O 3.25Å; M200-H237 PolarHBondContact N-O 3.23Å; D235-H237 PolarHBondContact O-ND1 3.2Å; D235-H237 IonicContact OD1-CE1 3.5Å; D235-H237 IonicContact OD1-CG 3.99Å; D235-H237 IonicContact OD1-ND1 2.85Å; D235-H237 PolarHBondContact OD1-ND1 3.13Å; H237-Y239 AromaticContact CD2-CE2 4Å; H237-Y239 AromaticContact NE2-CE2 3.94Å
238I97.6Very high97.5Very high0 Ų028.9 Ų28.90%016%0.157CC..EExtended strand (participates in β ladder)trans-116.1123.8168.6-67.8171.4000106.9L17 I20 M21 T35 L36 M200 H242 L243 L246L17-I238 HydrophobicContact CD2-CD1 3.83Å; L17-I238 HydrophobicContact CD2-CG1 4.13Å; I20-I238 HydrophobicContact CB-CD1 3.95Å; I20-I238 HydrophobicContact CB-CG1 4.47Å; I20-I238 HydrophobicContact CG2-CB 4.32Å; I20-I238 HydrophobicContact CG2-CD1 3.78Å; I20-I238 HydrophobicContact CG2-CG1 3.94Å; M21-I238 HydrophobicContact CE-CD1 4.08Å; M21-I238 HydrophobicContact CG-CD1 3.75Å; T35-I238 CarbonylContact C-O 3.52Å; T35-I238 VanDerWaalsContact CA-O 3.25Å; T35-I238 WeakPolarHBondContact CA-O 3.35Å; L36-I238 PolarHBondContact N-O 3.36Å; L36-I238 PolarHBondContact O-N 3.19Å; M200-I238 HydrophobicContact CB-CG1 4.11Å; I238-H242 HydrophobicContact CG2-CB 4.45Å; I238-L243 HydrophobicContact CG2-CD2 3.69Å; I238-L243 HydrophobicContact CG2-CG 4.14Å; I238-L246 HydrophobicContact CB-CD1 4.25Å; I238-L246 HydrophobicContact CD1-CD1 4.12Å; I238-L246 HydrophobicContact CG1-CD1 3.87Å; I238-L246 HydrophobicContact CG2-CD1 3.53Å
239Y96.3Very high97.5Very high25 Ų2528 Ų2810%0.09815%0.152CC..EExtended strand (participates in β ladder)trans-63.6137.4168.1-71.4-79.2000110.2D29 T31 V33 T35 D199 H237 N241 H242 A293D29-Y239 WeakPolarHBondContact OD2-CE1 3.38Å; T31-Y239 HydrophobicContact CG2-CE1 4.29Å; V33-Y239 HydrophobicContact CB-CD1 4.32Å; V33-Y239 HydrophobicContact CG1-CD1 4.28Å; T35-Y239 HydrophobicContact CG2-CD1 3.76Å; T35-Y239 HydrophobicContact CG2-CE1 3.92Å; T35-Y239 HydrophobicContact CG2-CG 4.37Å; D199-Y239 HydrophobicContact CB-CE2 4.06Å; H237-Y239 AromaticContact CD2-CE2 4Å; H237-Y239 AromaticContact NE2-CE2 3.94Å; Y239-N241 VanDerWaalsContact CB-OD1 3.24Å; Y239-N241 WeakPolarHBondContact CB-OD1 3.42Å; Y239-N241 PolarHBondContact O-N 3.15Å; Y239-H242 AromaticContact CD2-CE1 3.81Å; Y239-H242 WeakPolarHBondContact O-CA 3.23Å; Y239-H242 WeakPolarHBondContact O-CB 3.37Å; Y239-H242 PolarHBondContact O-N 2.92Å; Y239-A293 HydrophobicContact CD1-CB 3.52Å; Y239-A293 HydrophobicContact CD2-CB 4.19Å; Y239-A293 HydrophobicContact CE1-CB 3.4Å; Y239-A293 VanDerWaalsContact CE1-CB 3.4Å; Y239-A293 HydrophobicContact CE2-CB 4.09Å; Y239-A293 HydrophobicContact CG-CB 3.91Å
240V94.5Very high97.4Very high53 Ų5329.4 Ų29.432%0.32116%0.159SC..G310 helixtrans-59.7-36.1-174.5171.80000111.7G34 H242 L243G34-V240 WeakPolarHBondContact O-CG2 3.4Å; G34-V240 PolarHBondContact O-N 2.93Å; V240-H242 PolarHBondContact O-N 3.35Å; V240-L243 HydrophobicContact CB-CD1 4.48Å; V240-L243 HydrophobicContact CG1-CD1 4.14Å; V240-L243 WeakPolarHBondContact O-CB 3.38Å; V240-L243 WeakPolarHBondContact O-CG 3.33Å; V240-L243 PolarHBondContact O-N 3.05Å
241N94.3Very high97.4Very high73 Ų7336.3 Ų36.339%0.3919%0.191SC..G310 helixtrans-69.7-7.3175.570-20.9000114.2V33 Y239V33-N241 HydrophobicContact CG1-CB 4.01Å; V33-N241 WeakPolarHBondContact CG1-OD1 3.36Å; Y239-N241 VanDerWaalsContact CB-OD1 3.24Å; Y239-N241 WeakPolarHBondContact CB-OD1 3.42Å; Y239-N241 PolarHBondContact O-N 3.15Å
242H96.5Very high97.3Very high1 Ų138.9 Ų38.91%0.00520%0.201CC..G310 helixtrans-97.5-6.3175-62.7175.5000113.1I238 Y239 V240 E244 A245 L246 M290 Q291I238-H242 HydrophobicContact CG2-CB 4.45Å; Y239-H242 AromaticContact CD2-CE1 3.81Å; Y239-H242 WeakPolarHBondContact O-CA 3.23Å; Y239-H242 WeakPolarHBondContact O-CB 3.37Å; Y239-H242 PolarHBondContact O-N 2.92Å; V240-H242 PolarHBondContact O-N 3.35Å; H242-E244 PolarHBondContact O-N 3.39Å; H242-A245 WeakPolarHBondContact O-CB 3.29Å; H242-A245 PolarHBondContact O-N 2.72Å; H242-L246 HydrophobicContact CB-CD1 3.91Å; H242-L246 HydrophobicContact CB-CG 4.24Å; H242-L246 WeakPolarHBondContact O-CB 3.37Å; H242-L246 VanDerWaalsContact O-CG 3.32Å; H242-L246 WeakPolarHBondContact O-CG 3.4Å; H242-L246 PolarHBondContact O-N 3.18Å; H242-M290 HydrophobicContact CB-CG 4.24Å; H242-M290 HydrophobicContact CB-SD 3.83Å; H242-Q291 PolarHBondContact NE2-O 3.02Å
243L95.7Very high97.2Very high47 Ų4744.5 Ų44.525%0.24622%0.223CC..Hα-helixtrans-58.4-44.2-172.3-75.7169.5000113.3M21 L36 I238 V240 L246 T247M21-L243 HydrophobicContact CG-CD2 4.21Å; L36-L243 HydrophobicContact CD1-CD1 4.14Å; L36-L243 HydrophobicContact CD1-CD2 3.79Å; I238-L243 HydrophobicContact CG2-CD2 3.69Å; I238-L243 HydrophobicContact CG2-CG 4.14Å; V240-L243 HydrophobicContact CB-CD1 4.48Å; V240-L243 HydrophobicContact CG1-CD1 4.14Å; V240-L243 WeakPolarHBondContact O-CB 3.38Å; V240-L243 WeakPolarHBondContact O-CG 3.33Å; V240-L243 PolarHBondContact O-N 3.05Å; L243-L246 PolarHBondContact O-N 2.73Å; L243-T247 WeakPolarHBondContact O-CB 3.3Å; L243-T247 PolarHBondContact O-N 2.83Å; L243-T247 PolarHBondContact O-OG1 2.85Å
244E96.4Very high97.1Very high164 Ų16445 Ų4577%0.76623%0.227SC*.Hα-helixtrans-62.6-48.6178.2-175-175.517100111.8H242 L246 T247 T248H242-E244 PolarHBondContact O-N 3.39Å; E244-L246 VanDerWaalsContact C-N 3.32Å; E244-L246 PolarHBondContact O-N 2.52Å; E244-T247 PolarHBondContact O-N 2.92Å; E244-T248 PolarHBondContact O-N 3.35Å; E244-T248 VanDerWaalsContact O-N 3.07Å; E244-T248 PolarHBondContact O-OG1 2.95Å
245A97.8Very high97.1Very high16 Ų1649.6 Ų49.613%0.13224%0.243CC..Hα-helixtrans-57.7-44.617700000111.9H242 T248 Q249 I288 M290H242-A245 WeakPolarHBondContact O-CB 3.29Å; H242-A245 PolarHBondContact O-N 2.72Å; A245-T248 WeakPolarHBondContact O-CB 3.34Å; A245-T248 PolarHBondContact O-N 2.8Å; A245-Q249 PolarHBondContact O-N 3.2Å; A245-Q249 VanDerWaalsContact O-N 3.12Å; A245-I288 HydrophobicContact CB-CG2 3.51Å; A245-M290 HydrophobicContact CB-CG 3.52Å; A245-M290 HydrophobicContact CB-SD 4.08Å
246L98.1Very high97.1Very high0 Ų051 Ų510%026%0.255CS..Hα-helixtrans-75.8-29.2-179.8-64.4174.1000112.6L17 M21 I238 H242 L243 E244 T248 Q249 I250 M290L17-L246 HydrophobicContact CD1-CD2 4.29Å; L17-L246 HydrophobicContact CD2-CD1 4.14Å; L17-L246 HydrophobicContact CD2-CD2 4.39Å; M21-L246 HydrophobicContact CE-CB 3.25Å; I238-L246 HydrophobicContact CB-CD1 4.25Å; I238-L246 HydrophobicContact CD1-CD1 4.12Å; I238-L246 HydrophobicContact CG1-CD1 3.87Å; I238-L246 HydrophobicContact CG2-CD1 3.53Å; H242-L246 HydrophobicContact CB-CD1 3.91Å; H242-L246 HydrophobicContact CB-CG 4.24Å; H242-L246 WeakPolarHBondContact O-CB 3.37Å; H242-L246 VanDerWaalsContact O-CG 3.32Å; H242-L246 WeakPolarHBondContact O-CG 3.4Å; H242-L246 PolarHBondContact O-N 3.18Å; L243-L246 PolarHBondContact O-N 2.73Å; E244-L246 VanDerWaalsContact C-N 3.32Å; E244-L246 PolarHBondContact O-N 2.52Å; L246-T248 VanDerWaalsContact C-N 3.31Å; L246-Q249 VanDerWaalsContact CD2-OE1 3.23Å; L246-Q249 WeakPolarHBondContact O-CB 3.34Å; L246-Q249 PolarHBondContact O-N 3.36Å; L246-Q249 VanDerWaalsContact O-N 3.07Å; L246-I250 WeakPolarHBondContact O-CG2 3.41Å; L246-I250 PolarHBondContact O-N 2.83Å; L246-M290 HydrophobicContact CD2-CE 4.17Å; L246-M290 HydrophobicContact CD2-SD 3.83Å; L246-M290 HydrophobicContact CG-SD 4Å
247T97.6Very high97Very high62 Ų6252.1 Ų52.138%0.3826%0.259SS..Hα-helixtrans-61.2-44.3171.6-60.10000109.8L243 E244 Q249 I250 E251L243-T247 WeakPolarHBondContact O-CB 3.3Å; L243-T247 PolarHBondContact O-N 2.83Å; L243-T247 PolarHBondContact O-OG1 2.85Å; E244-T247 PolarHBondContact O-N 2.92Å; T247-Q249 VanDerWaalsContact C-N 3.28Å; T247-Q249 PolarHBondContact O-N 2.92Å; T247-I250 WeakPolarHBondContact O-CG1 3.46Å; T247-I250 PolarHBondContact O-N 3.21Å; T247-E251 WeakPolarHBondContact O-CG 3.27Å
248T97.7Very high97Very high60 Ų6051.7 Ų51.737%0.36826%0.257SS..Hα-helixtrans-60.8-37171.7-57.30000112.1E244 A245 L246 I288E244-T248 PolarHBondContact O-N 3.35Å; E244-T248 VanDerWaalsContact O-N 3.07Å; E244-T248 PolarHBondContact O-OG1 2.95Å; A245-T248 WeakPolarHBondContact O-CB 3.34Å; A245-T248 PolarHBondContact O-N 2.8Å; L246-T248 VanDerWaalsContact C-N 3.31Å; T248-I288 HydrophobicContact CG2-CD1 4.33Å
249Q98.3Very high97.1Very high0 Ų055 Ų550%027%0.272CS..Hα-helixtrans-67.5-44.2-179.5-169179.5-12.800112.3L14 T57 A245 L246 T247 E251 R252 I288L14-Q249 HydrophobicContact CD2-CG 4.26Å; T57-Q249 PolarHBondContact OG1-NE2 2.8Å; A245-Q249 PolarHBondContact O-N 3.2Å; A245-Q249 VanDerWaalsContact O-N 3.12Å; L246-Q249 VanDerWaalsContact CD2-OE1 3.23Å; L246-Q249 WeakPolarHBondContact O-CB 3.34Å; L246-Q249 PolarHBondContact O-N 3.36Å; L246-Q249 VanDerWaalsContact O-N 3.07Å; T247-Q249 VanDerWaalsContact C-N 3.28Å; T247-Q249 PolarHBondContact O-N 2.92Å; Q249-E251 PolarHBondContact O-N 3.47Å; Q249-R252 WeakPolarHBondContact O-CB 3.37Å; Q249-R252 PolarHBondContact O-N 3.3Å; Q249-R252 VanDerWaalsContact O-N 3.12Å; Q249-I288 HydrophobicContact CB-CD1 3.62Å; Q249-I288 HydrophobicContact CG-CD1 4.09Å
250I98Very high97.2Very high30 Ų3053.8 Ų53.815%0.15427%0.267CS..Hα-helixtrans-69.9-15.7-175.760.8163.2000114L14 L17 R18 M21 L246 T247L14-I250 HydrophobicContact CD2-CG2 4.37Å; L17-I250 HydrophobicContact CB-CG2 3.7Å; L17-I250 HydrophobicContact CD1-CG2 3.87Å; L17-I250 HydrophobicContact CG-CG2 4.47Å; R18-I250 HydrophobicContact CG-CB 4.16Å; R18-I250 HydrophobicContact CG-CD1 3.83Å; R18-I250 HydrophobicContact CG-CG2 4.15Å; R18-I250 PolarHBondContact NH2-O 2.75Å; M21-I250 HydrophobicContact CE-CG2 4.45Å; M21-I250 HydrophobicContact SD-CD1 3.8Å; L246-I250 WeakPolarHBondContact O-CG2 3.41Å; L246-I250 PolarHBondContact O-N 2.83Å; T247-I250 WeakPolarHBondContact O-CG1 3.46Å; T247-I250 PolarHBondContact O-N 3.21Å
251E97.4Very high97.4Very high153 Ų15356.6 Ų56.672%0.71527%0.272SS*.THydrogen-bonded Turntrans-82.9-17.5174.1-68.4178.1164.300112.8T247 Q249T247-E251 WeakPolarHBondContact O-CG 3.27Å; Q249-E251 PolarHBondContact O-N 3.47Å
252R97.2Very high97.5Very high56 Ų5654.7 Ų54.721%0.21126%0.261CS..SBendtrans-80.5131.2-179.4-68173.3176.7-1730.7110.5T57 Q249 P254 G286T57-R252 HydrophobicContact CG2-CB 4.31Å; T57-R252 WeakPolarHBondContact O-CD 3.37Å; T57-R252 PolarHBondContact O-NH1 2.62Å; Q249-R252 WeakPolarHBondContact O-CB 3.37Å; Q249-R252 PolarHBondContact O-N 3.3Å; Q249-R252 VanDerWaalsContact O-N 3.12Å; R252-P254 WeakPolarHBondContact O-CD 3.47Å; R252-G286 PolarHBondContact NH1-O 3.22Å
253K96.6Very high97.6Very high145 Ų14560 Ų6063%0.6329%0.288SS*.PPolyproline II helixtrans-70.3120.4170.5-171.2171.1-174.7167.50110.6H285K253-H285 PolarHBondContact O-NE2 3.09Å
254P97.8Very high97.7Very high13 Ų1362.3 Ų62.38%0.08429%0.294CS..PPolyproline II helixtrans-52.6140.5171.1-27.638.7000112.4N7 E10 E11 L14 T57 R252N7-P254 HydrophobicContact CB-CB 3.89Å; E10-P254 HydrophobicContact CB-CB 4Å; E10-P254 HydrophobicContact CB-CG 4.19Å; E10-P254 HydrophobicContact CG-CB 3.93Å; E10-P254 HydrophobicContact CG-CG 3.87Å; E11-P254 HydrophobicContact CG-CG 3.92Å; E11-P254 WeakPolarHBondContact OE1-CD 3.44Å; E11-P254 WeakPolarHBondContact OE1-CG 3.16Å; L14-P254 HydrophobicContact CD1-CG 3.77Å; T57-P254 HydrophobicContact CG2-CB 4.25Å; T57-P254 HydrophobicContact CG2-CG 3.77Å; R252-P254 WeakPolarHBondContact O-CD 3.47Å
255R97.3Very high97.7Very high99 Ų9960.1 Ų60.137%0.37429%0.288SS..PPolyproline II helixtrans-97165.2170.6-63.9169.3-177.6-179.45.4108.4N7 T56 F257 K283 P284 H285N7-R255 WeakPolarHBondContact CB-O 3.23Å; N7-R255 PolarHBondContact ND2-O 2.8Å; T56-R255 HydrophobicContact CG2-CB 4.38Å; T56-R255 PolarHBondContact OG1-N 2.89Å; T56-R255 PolarHBondContact OG1-O 3.12Å; R255-F257 PolarHBondContact O-N 3.13Å; R255-K283 WeakPolarHBondContact CD-O 3.45Å; R255-K283 PolarHBondContact NH1-O 3.39Å; R255-P284 PolarHBondContact NH1-O 3.27Å; R255-H285 PolarHBondContact NH2-ND1 2.99Å
256P96.8Very high97.7Very high66 Ų6659.5 Ų59.543%0.42928%0.282SS..PPolyproline II helixtrans-54.7137.7173.9-26.135.7000111.1C4C4-P256 WeakPolarHBondContact SG-CG 3.36Å
257F97.9Very high97.7Very high22 Ų2265.3 Ų65.310%0.09631%0.309CS..PPolyproline II helixtrans-57.9149.7170.1-77.8-34.1000111.7N7 N9 E10 Y45 F52 P53 L54 L55 T56 R255N7-F257 WeakPolarHBondContact ND2-CD1 3.42Å; N7-F257 WeakPolarHBondContact ND2-CE1 3.22Å; N7-F257 WeakPolarHBondContact ND2-CG 3.05Å; N7-F257 VanDerWaalsContact OD1-CE2 3.23Å; N7-F257 WeakPolarHBondContact OD1-CE2 3.27Å; N7-F257 WeakPolarHBondContact OD1-CZ 3.28Å; N9-F257 HydrophobicContact CB-CE2 3.77Å; N9-F257 HydrophobicContact CB-CZ 4.37Å; E10-F257 HydrophobicContact CB-CE1 3.91Å; E10-F257 HydrophobicContact CB-CZ 3.74Å; Y45-F257 HydrophobicContact CD1-CE2 4.38Å; Y45-F257 HydrophobicContact CD1-CZ 4.44Å; F52-F257 WeakPolarHBondContact O-CB 3.31Å; P53-F257 HydrophobicContact CB-CD2 4.12Å; P53-F257 HydrophobicContact CB-CE1 4.44Å; P53-F257 HydrophobicContact CB-CE2 3.61Å; P53-F257 HydrophobicContact CB-CZ 3.82Å; L54-F257 WeakPolarHBondContact O-CD1 3.15Å; L55-F257 HydrophobicContact CD2-CE1 4.34Å; T56-F257 HydrophobicContact CG2-CD1 4.13Å; R255-F257 PolarHBondContact O-N 3.13Å
258P98.1Very high97.7Very high0 Ų064.4 Ų64.40%031%0.305CS..PPolyproline II helixtrans-64.7168.917328.9-34.6000111.9F52 L54 L279 E280 Y282F52-P258 HydrophobicContact CB-CG 4.49Å; F52-P258 HydrophobicContact CD1-CG 4.48Å; F52-P258 PolarHBondContact N-O 3.11Å; F52-P258 WeakPolarHBondContact O-CD 3.03Å; L54-P258 HydrophobicContact CB-CG 3.99Å; P258-L279 HydrophobicContact CB-CD2 4.13Å; P258-L279 HydrophobicContact CG-CD2 4Å; P258-E280 WeakPolarHBondContact CA-O 3.49Å; P258-E280 VanDerWaalsContact CB-O 3.25Å; P258-E280 WeakPolarHBondContact CB-O 3.22Å; P258-Y282 HydrophobicContact CB-CD2 4.22Å; P258-Y282 HydrophobicContact CB-CG 4.4Å; P258-Y282 HydrophobicContact CG-CD2 3.79Å; P258-Y282 HydrophobicContact CG-CG 4.29Å
259K98.4Very high97.8Very high70 Ų7061.7 Ų61.730%0.30429%0.288SS..EExtended strand (participates in β ladder)trans-96.5144.1162.8-57-60.9-172.6177.70110N49 D50 L279 E280N49-K259 WeakPolarHBondContact O-CD 3.35Å; N49-K259 WeakPolarHBondContact O-CE 3.45Å; N49-K259 PolarHBondContact O-NZ 2.94Å; D50-K259 HydrophobicContact CB-CB 4.23Å; D50-K259 HydrophobicContact CB-CD 4.11Å; D50-K259 CarbonylContact O-C 3.59Å; D50-K259 WeakPolarHBondContact O-CA 3.23Å; D50-K259 WeakPolarHBondContact O-CD 3.43Å; K259-L279 CarbonylContact O-C 3.52Å; K259-L279 WeakPolarHBondContact O-CA 3.29Å; K259-E280 HydrophobicContact CB-CB 4.21Å; K259-E280 PolarHBondContact N-O 3.41Å; K259-E280 PolarHBondContact O-N 3.34Å
260L98.6Very high97.7Very high0 Ų065.3 Ų65.30%031%0.307CS..EExtended strand (participates in β ladder)trans-116.4118.2173.2-179.372.8000110.4D50 F52 W62 L213 R216 F277 L279D50-L260 PolarHBondContact O-N 3.19Å; F52-L260 HydrophobicContact CB-CB 3.62Å; F52-L260 HydrophobicContact CD1-CB 4.47Å; F52-L260 HydrophobicContact CD2-CB 3.96Å; F52-L260 HydrophobicContact CD2-CD2 3.57Å; F52-L260 HydrophobicContact CD2-CG 4.36Å; F52-L260 HydrophobicContact CE2-CD2 3.7Å; F52-L260 HydrophobicContact CG-CB 3.76Å; F52-L260 HydrophobicContact CG-CD2 4.11Å; F52-L260 HydrophobicContact CG-CG 4.47Å; F52-L260 HydrophobicContact CZ-CD2 4.34Å; W62-L260 HydrophobicContact CH2-CD1 3.81Å; W62-L260 HydrophobicContact CH2-CD2 4.38Å; W62-L260 HydrophobicContact CZ2-CD1 3.79Å; L213-L260 HydrophobicContact CD1-CD2 3.57Å; R216-L260 PolarHBondContact NH2-O 2.72Å; L260-F277 HydrophobicContact CD1-CB 4.11Å; L260-L279 HydrophobicContact CB-CD2 4.26Å; L260-L279 HydrophobicContact CD1-CD2 3.78Å; L260-L279 HydrophobicContact CD1-CG 4.14Å
261R98.1Very high97.8Very high111 Ų11168.2 Ų68.242%0.41932%0.323SS..EExtended strand (participates in β ladder)trans-100.1134.3172.8-62.4-66.5-174.1-177.7-7.1110D50 I263 V278 E280D50-R261 IonicContact OD2-CZ 3.71Å; D50-R261 IonicContact OD2-NE 3.49Å; D50-R261 IonicContact OD2-NH1 3.88Å; D50-R261 PolarHBondContact OD2-NH1 3.05Å; D50-R261 IonicContact OD2-NH2 3.13Å; D50-R261 PolarHBondContact OD2-NH2 2.85Å; R261-I263 HydrophobicContact CB-CG2 4.21Å; R261-V278 HydrophobicContact CB-CB 4.4Å; R261-V278 PolarHBondContact N-O 3.24Å; R261-V278 PolarHBondContact O-N 3.08Å; R261-E280 HydrophobicContact CG-CG 4.41Å; R261-E280 IonicContact NE-OE2 3.54Å
262I98.3Very high97.8Very high33 Ų3361.4 Ų61.417%0.16929%0.291CS..EExtended strand (participates in β ladder)trans-93.4111.7160.6-63.2175.4000105.5H220 R264 F272 D276 F277H220-I262 HydrophobicContact CB-CD1 3.89Å; I262-R264 WeakPolarHBondContact CG2-O 3.37Å; I262-F272 HydrophobicContact CD1-CE1 4.33Å; I262-F272 HydrophobicContact CD1-CZ 4.46Å; I262-F272 HydrophobicContact CG2-CE1 3.74Å; I262-D276 CarbonylContact C-O 3.54Å; I262-D276 VanDerWaalsContact CA-O 3.28Å; I262-D276 WeakPolarHBondContact CA-O 3.36Å; I262-F277 HydrophobicContact CD1-CE1 4.33Å; I262-F277 HydrophobicContact CG1-CD1 4.04Å; I262-F277 HydrophobicContact CG1-CE1 4.08Å
263I97.5Very high97.9Very high112 Ų11261.8 Ų61.857%0.57430%0.3SS*.  trans-88.3-25-168.758.9168.2000113.7R261 E275 D276 V278R261-I263 HydrophobicContact CB-CG2 4.21Å; I263-E275 WeakPolarHBondContact CD1-O 3.25Å; I263-D276 PolarHBondContact N-O 3.2Å; I263-V278 HydrophobicContact CD1-CG2 4.12Å; I263-V278 HydrophobicContact CG1-CG2 4.45Å; I263-V278 HydrophobicContact CG2-CB 4.19Å; I263-V278 HydrophobicContact CG2-CG2 3.64Å
264R97.9Very high98Very high96 Ų9656 Ų5636%0.36228%0.278SS..SBendtrans-101.9140.3178.1-172.8169.256.999.6-1.2110.1I262 V266 D271 D276I262-R264 WeakPolarHBondContact CG2-O 3.37Å; R264-V266 HydrophobicContact CB-CG2 4.14Å; R264-V266 HydrophobicContact CG-CG2 4.17Å; R264-V266 VanDerWaalsContact CZ-CG2 3.43Å; R264-V266 PolarHBondContact O-N 2.68Å; R264-D271 PolarHBondContact NH2-O 3.04Å; R264-D276 WeakPolarHBondContact CB-OD1 3.49Å; R264-D276 IonicContact CZ-OD1 2.83Å; R264-D276 IonicContact CZ-OD2 3.61Å; R264-D276 IonicContact NE-OD1 2.9Å; R264-D276 PolarHBondContact NE-OD1 3.36Å; R264-D276 IonicContact NE-OD2 2.76Å; R264-D276 IonicContact NH2-OD1 3.42Å; R264-D276 PolarHBondContact NH2-OD1 3.25Å; R264-D276 IonicContact NH2-OD2 2.92Å; R264-D276 PolarHBondContact NH2-OD2 3.26Å
265D96.5Very high98Very high119 Ų11962 Ų6264%0.63631%0.305SS*.  trans-79.986.9174-173.223000110.8H220 Q267H220-D265 IonicContact CE1-OD1 4Å; H220-D265 IonicContact NE2-OD1 3.11Å; H220-D265 PolarHBondContact NE2-OD1 2.63Å; D265-Q267 PolarHBondContact OD1-NE2 3.48Å; D265-Q267 PolarHBondContact OD2-NE2 2.66Å; D265-Q267 VanDerWaalsContact OD2-NE2 3.16Å
266V97.8Very high98Very high2 Ų257.6 Ų57.61%0.01229%0.289CS..  trans-88.6131.2-178.9-167.90000110.6H220 R264 C268 D271 F272H220-V266 PolarHBondContact CD2-O 2.82Å; H220-V266 PolarHBondContact NE2-N 3.04Å; H220-V266 PolarHBondContact NE2-O 3.37Å; R264-V266 HydrophobicContact CB-CG2 4.14Å; R264-V266 HydrophobicContact CG-CG2 4.17Å; R264-V266 VanDerWaalsContact CZ-CG2 3.43Å; R264-V266 PolarHBondContact O-N 2.68Å; V266-C268 WeakPolarHBondContact CG1-O 3.46Å; V266-D271 HydrophobicContact CG1-CB 3.61Å; V266-F272 HydrophobicContact CB-CD1 4.09Å; V266-F272 HydrophobicContact CB-CE1 3.72Å; V266-F272 HydrophobicContact CB-CE2 4.2Å; V266-F272 HydrophobicContact CB-CG 4.47Å; V266-F272 HydrophobicContact CB-CZ 3.79Å; V266-F272 HydrophobicContact CG1-CD1 4.29Å; V266-F272 HydrophobicContact CG1-CD2 4.12Å; V266-F272 HydrophobicContact CG1-CE1 4.3Å; V266-F272 HydrophobicContact CG1-CE2 4.16Å; V266-F272 HydrophobicContact CG1-CG 4.19Å; V266-F272 HydrophobicContact CG1-CZ 4.25Å; V266-F272 HydrophobicContact CG2-CD1 3.68Å; V266-F272 HydrophobicContact CG2-CE1 3.55Å; V266-F272 HydrophobicContact CG2-CG 4.36Å; V266-F272 HydrophobicContact CG2-CZ 4.17Å
267Q97.6Very high98.1Very high123 Ų12354.9 Ų54.958%0.57527%0.271SS*.  trans-98.2-24.4-177.6-58.4-57-48.100113.6D265D265-Q267 PolarHBondContact OD1-NE2 3.48Å; D265-Q267 PolarHBondContact OD2-NE2 2.66Å; D265-Q267 VanDerWaalsContact OD2-NE2 3.16Å
268C98.2Very high98.2Very high42 Ų4256.6 Ų56.628%0.28428%0.283SS..SBendtrans-116.9139.7179.5-169.70000110.8V266 D270 D271V266-C268 WeakPolarHBondContact CG1-O 3.46Å; C268-D270 PolarHBondContact O-N 3.41Å; C268-D271 HydrophobicContact CB-CB 4.35Å; C268-D271 VanDerWaalsContact CB-OD2 3.3Å; C268-D271 WeakPolarHBondContact CB-OD2 3.27Å; C268-D271 PolarHBondContact O-N 3.48Å; C268-D271 VanDerWaalsContact O-N 3.16Å
269I98.6Very high98.2Very high3 Ų358.4 Ų58.42%0.01529%0.293CS..G310 helixtrans-61.8-26.8178.9-164.564.9000112.4I73 L142 I146 M217 I218 D271 F272I73-I269 HydrophobicContact CD1-CD1 4.42Å; I73-I269 HydrophobicContact CD1-CG1 4.3Å; I73-I269 HydrophobicContact CG2-CG1 4.09Å; I73-I269 HydrophobicContact CG2-CG2 4.48Å; L142-I269 HydrophobicContact CD2-CG1 4.23Å; L142-I269 HydrophobicContact CD2-CG2 4.3Å; I146-I269 HydrophobicContact CD1-CB 3.69Å; I146-I269 HydrophobicContact CD1-CG1 4.09Å; I146-I269 HydrophobicContact CD1-CG2 3.61Å; M217-I269 HydrophobicContact CB-CD1 3.66Å; M217-I269 HydrophobicContact CE-CD1 4.03Å; I218-I269 HydrophobicContact CG1-CD1 4.26Å; I269-D271 VanDerWaalsContact C-N 3.33Å; I269-F272 HydrophobicContact CD1-CD2 4.15Å; I269-F272 HydrophobicContact CD1-CE2 4.02Å; I269-F272 WeakPolarHBondContact O-CD2 3.41Å
270D98.1Very high98.1Very high76 Ų7658.6 Ų58.641%0.40629%0.294SS..G310 helixtrans-77.5-18-178.6-62.8-46000113.5R121 C268R121-D270 IonicContact CZ-OD1 3.63Å; R121-D270 IonicContact NH1-OD1 2.64Å; R121-D270 PolarHBondContact NH1-OD1 3.06Å; R121-D270 IonicContact NH1-OD2 3.95Å; R121-D270 IonicContact NH2-OD1 2.63Å; R121-D270 PolarHBondContact NH2-OD1 3.5Å; R121-D270 IonicContact NH2-OD2 3.07Å; R121-D270 PolarHBondContact NH2-OD2 2.92Å; C268-D270 PolarHBondContact O-N 3.41Å
271D98.4Very high98.1Very high91 Ų9163.9 Ų63.949%0.48732%0.323SS..G310 helixtrans-88.6-6.3-173.3-69.9-24.5000112.8R264 V266 C268 I269R264-D271 PolarHBondContact NH2-O 3.04Å; V266-D271 HydrophobicContact CG1-CB 3.61Å; C268-D271 HydrophobicContact CB-CB 4.35Å; C268-D271 VanDerWaalsContact CB-OD2 3.3Å; C268-D271 WeakPolarHBondContact CB-OD2 3.27Å; C268-D271 PolarHBondContact O-N 3.48Å; C268-D271 VanDerWaalsContact O-N 3.16Å; I269-D271 VanDerWaalsContact C-N 3.33Å
272F98.7Very high98Very high11 Ų1160.5 Ų60.55%0.04831%0.31CS..  trans-65.5141.9-179.6-80.5-74.8000112.5L70 M217 H220 V221 I262 V266 I269 D276 F277L70-F272 HydrophobicContact CD2-CB 3.77Å; M217-F272 HydrophobicContact CB-CD2 4.42Å; M217-F272 HydrophobicContact CB-CE2 3.93Å; M217-F272 HydrophobicContact CB-CZ 4.26Å; M217-F272 HydrophobicContact CE-CB 3.78Å; M217-F272 HydrophobicContact CE-CD1 4.47Å; M217-F272 HydrophobicContact CE-CD2 3.44Å; M217-F272 VanDerWaalsContact CE-CD2 3.44Å; M217-F272 HydrophobicContact CE-CE2 4.09Å; M217-F272 HydrophobicContact CE-CG 3.66Å; M217-F272 HydrophobicContact CG-CD2 4.45Å; M217-F272 HydrophobicContact CG-CE2 4.24Å; M217-F272 HydrophobicContact CG-CZ 4.36Å; H220-F272 HydrophobicContact CB-CZ 4.35Å; H220-F272 AromaticContact CD2-CZ 3.91Å; V221-F272 HydrophobicContact CG1-CE2 3.61Å; V221-F272 HydrophobicContact CG1-CZ 4.07Å; I262-F272 HydrophobicContact CD1-CE1 4.33Å; I262-F272 HydrophobicContact CD1-CZ 4.46Å; I262-F272 HydrophobicContact CG2-CE1 3.74Å; V266-F272 HydrophobicContact CB-CD1 4.09Å; V266-F272 HydrophobicContact CB-CE1 3.72Å; V266-F272 HydrophobicContact CB-CE2 4.2Å; V266-F272 HydrophobicContact CB-CG 4.47Å; V266-F272 HydrophobicContact CB-CZ 3.79Å; V266-F272 HydrophobicContact CG1-CD1 4.29Å; V266-F272 HydrophobicContact CG1-CD2 4.12Å; V266-F272 HydrophobicContact CG1-CE1 4.3Å; V266-F272 HydrophobicContact CG1-CE2 4.16Å; V266-F272 HydrophobicContact CG1-CG 4.19Å; V266-F272 HydrophobicContact CG1-CZ 4.25Å; V266-F272 HydrophobicContact CG2-CD1 3.68Å; V266-F272 HydrophobicContact CG2-CE1 3.55Å; V266-F272 HydrophobicContact CG2-CG 4.36Å; V266-F272 HydrophobicContact CG2-CZ 4.17Å; I269-F272 HydrophobicContact CD1-CD2 4.15Å; I269-F272 HydrophobicContact CD1-CE2 4.02Å; I269-F272 WeakPolarHBondContact O-CD2 3.41Å; F272-D276 HydrophobicContact CD1-CB 4.21Å; F272-F277 HydrophobicContact CB-CZ 4.12Å; F272-F277 AromaticContact CD1-CE1 3.96Å; F272-F277 HydrophobicContact CD1-CE1 3.96Å; F272-F277 AromaticContact CD1-CZ 3.66Å; F272-F277 HydrophobicContact CD1-CZ 3.66Å; F272-F277 HydrophobicContact CE1-CE1 4.18Å; F272-F277 HydrophobicContact CE1-CZ 4.31Å; F272-F277 HydrophobicContact CG-CZ 4.03Å
273V98.3Very high98Very high64 Ų6465.4 Ų65.439%0.38833%0.33SS..  trans-124.8162171.7-60.80000110.4E275 D276 F277V273-E275 HydrophobicContact CG2-CB 4.32Å; V273-E275 PolarHBondContact O-N 2.86Å; V273-D276 WeakPolarHBondContact CG2-OD2 3.38Å; V273-D276 PolarHBondContact N-OD2 3.03Å; V273-D276 WeakPolarHBondContact O-CB 3.44Å; V273-D276 PolarHBondContact O-N 3.29Å; V273-D276 VanDerWaalsContact O-N 3.08Å; V273-F277 WeakPolarHBondContact O-CE2 3.17Å
274A98.3Very high98Very high22 Ų2260.7 Ų60.718%0.18231%0.307CS..G310 helixtrans-60.6-33.4-174.600000112.7V66 E67 L70 D276 F277V66-A274 HydrophobicContact CG1-CB 3.73Å; E67-A274 VanDerWaalsContact OE1-CB 3.32Å; E67-A274 WeakPolarHBondContact OE1-CB 3.37Å; L70-A274 HydrophobicContact CD1-CB 4.27Å; A274-D276 PolarHBondContact O-N 3.15Å; A274-F277 PolarHBondContact O-N 3.43Å
275E98.3Very high98Very high139 Ų13958 Ų5865%0.6530%0.299SS*.G310 helixtrans-67.1-18.1179.7-65.570.1-153.700113.3I263 V273 F277I263-E275 WeakPolarHBondContact CD1-O 3.25Å; V273-E275 HydrophobicContact CG2-CB 4.32Å; V273-E275 PolarHBondContact O-N 2.86Å; E275-F277 PolarHBondContact O-N 3.16Å
276D98.7Very high97.9Very high7 Ų754.6 Ų54.64%0.03729%0.291CS..G310 helixtrans-67.8-17176.6-63.9-41.1000112.1I262 I263 R264 F272 V273 A274I262-D276 CarbonylContact C-O 3.54Å; I262-D276 VanDerWaalsContact CA-O 3.28Å; I262-D276 WeakPolarHBondContact CA-O 3.36Å; I263-D276 PolarHBondContact N-O 3.2Å; R264-D276 WeakPolarHBondContact CB-OD1 3.49Å; R264-D276 IonicContact CZ-OD1 2.83Å; R264-D276 IonicContact CZ-OD2 3.61Å; R264-D276 IonicContact NE-OD1 2.9Å; R264-D276 PolarHBondContact NE-OD1 3.36Å; R264-D276 IonicContact NE-OD2 2.76Å; R264-D276 IonicContact NH2-OD1 3.42Å; R264-D276 PolarHBondContact NH2-OD1 3.25Å; R264-D276 IonicContact NH2-OD2 2.92Å; R264-D276 PolarHBondContact NH2-OD2 3.26Å; F272-D276 HydrophobicContact CD1-CB 4.21Å; V273-D276 WeakPolarHBondContact CG2-OD2 3.38Å; V273-D276 PolarHBondContact N-OD2 3.03Å; V273-D276 WeakPolarHBondContact O-CB 3.44Å; V273-D276 PolarHBondContact O-N 3.29Å; V273-D276 VanDerWaalsContact O-N 3.08Å; A274-D276 PolarHBondContact O-N 3.15Å
277F98.7Very high97.7Very high10 Ų1060.7 Ų60.74%0.04432%0.319CS..EExtended strand (participates in β ladder)trans-106.6103-171.1-53.3-62.4000112.7W62 V66 L70 L213 M217 L260 I262 F272 V273 A274 E275W62-F277 HydrophobicContact CH2-CB 4.44Å; W62-F277 HydrophobicContact CZ2-CB 3.82Å; V66-F277 HydrophobicContact CG1-CD2 3.62Å; V66-F277 HydrophobicContact CG1-CE2 4.01Å; V66-F277 HydrophobicContact CG2-CD2 4.45Å; L70-F277 HydrophobicContact CD1-CE2 4.46Å; L70-F277 HydrophobicContact CD2-CE2 4.28Å; L213-F277 HydrophobicContact CD1-CD1 3.64Å; L213-F277 HydrophobicContact CD1-CE1 3.66Å; L213-F277 HydrophobicContact CD1-CG 4.21Å; L213-F277 HydrophobicContact CD1-CZ 4.23Å; M217-F277 HydrophobicContact CE-CZ 3.9Å; M217-F277 HydrophobicContact CG-CE1 3.82Å; M217-F277 HydrophobicContact CG-CZ 3.89Å; M217-F277 HydrophobicContact SD-CE1 4.23Å; M217-F277 HydrophobicContact SD-CZ 3.76Å; L260-F277 HydrophobicContact CD1-CB 4.11Å; I262-F277 HydrophobicContact CD1-CE1 4.33Å; I262-F277 HydrophobicContact CG1-CD1 4.04Å; I262-F277 HydrophobicContact CG1-CE1 4.08Å; F272-F277 HydrophobicContact CB-CZ 4.12Å; F272-F277 AromaticContact CD1-CE1 3.96Å; F272-F277 HydrophobicContact CD1-CE1 3.96Å; F272-F277 AromaticContact CD1-CZ 3.66Å; F272-F277 HydrophobicContact CD1-CZ 3.66Å; F272-F277 HydrophobicContact CE1-CE1 4.18Å; F272-F277 HydrophobicContact CE1-CZ 4.31Å; F272-F277 HydrophobicContact CG-CZ 4.03Å; V273-F277 WeakPolarHBondContact O-CE2 3.17Å; A274-F277 PolarHBondContact O-N 3.43Å; E275-F277 PolarHBondContact O-N 3.16Å
278V98.4Very high97.6Very high58 Ų5855.5 Ų55.535%0.35230%0.296SS..EExtended strand (participates in β ladder)trans-104.2115.6-179.7-179.80000110.9R261 I263 E280R261-V278 HydrophobicContact CB-CB 4.4Å; R261-V278 PolarHBondContact N-O 3.24Å; R261-V278 PolarHBondContact O-N 3.08Å; I263-V278 HydrophobicContact CD1-CG2 4.12Å; I263-V278 HydrophobicContact CG1-CG2 4.45Å; I263-V278 HydrophobicContact CG2-CB 4.19Å; I263-V278 HydrophobicContact CG2-CG2 3.64Å; V278-E280 HydrophobicContact CG1-CG 4.39Å
279L98Very high97.3Very high38 Ų3863.1 Ų63.120%0.19932%0.318CS..EExtended strand (participates in β ladder)trans-85.1117.3171.2-76.8177.5000111.3F52 L54 W62 P258 K259 L260F52-L279 HydrophobicContact CD1-CD2 3.69Å; F52-L279 HydrophobicContact CE1-CD2 4.27Å; F52-L279 HydrophobicContact CG-CD2 4.38Å; L54-L279 HydrophobicContact CD2-CD1 3.64Å; W62-L279 HydrophobicContact CB-CD1 4.18Å; W62-L279 HydrophobicContact CD2-CD1 3.38Å; W62-L279 HydrophobicContact CD2-CG 4.12Å; W62-L279 VanDerWaalsContact CE2-CD1 3.49Å; W62-L279 HydrophobicContact CE3-CD1 3.96Å; W62-L279 HydrophobicContact CG-CD1 3.48Å; W62-L279 VanDerWaalsContact CG-CD1 3.48Å; W62-L279 HydrophobicContact CH2-CG 4.46Å; W62-L279 HydrophobicContact CZ2-CD1 4.11Å; W62-L279 HydrophobicContact CZ2-CD2 4.44Å; W62-L279 HydrophobicContact CZ2-CG 3.9Å; P258-L279 HydrophobicContact CB-CD2 4.13Å; P258-L279 HydrophobicContact CG-CD2 4Å; K259-L279 CarbonylContact O-C 3.52Å; K259-L279 WeakPolarHBondContact O-CA 3.29Å; L260-L279 HydrophobicContact CB-CD2 4.26Å; L260-L279 HydrophobicContact CD1-CD2 3.78Å; L260-L279 HydrophobicContact CD1-CG 4.14Å
280E98.1Very high97Very high73 Ų7364.1 Ų64.134%0.34132%0.323SS..EExtended strand (participates in β ladder)trans-101.3139.2175.8-54.5177.5148.600110.5P258 K259 R261 V278 Y282P258-E280 WeakPolarHBondContact CA-O 3.49Å; P258-E280 VanDerWaalsContact CB-O 3.25Å; P258-E280 WeakPolarHBondContact CB-O 3.22Å; K259-E280 HydrophobicContact CB-CB 4.21Å; K259-E280 PolarHBondContact N-O 3.41Å; K259-E280 PolarHBondContact O-N 3.34Å; R261-E280 HydrophobicContact CG-CG 4.41Å; R261-E280 IonicContact NE-OE2 3.54Å; V278-E280 HydrophobicContact CG1-CG 4.39Å; E280-Y282 PolarHBondContact O-N 2.87Å
281N96.8Very high96.4Very high112 Ų11266.9 Ų66.960%0.59933%0.334SS*.SBendtrans60.223.6173.4-57.2-65.1000115.4K283N281-K283 PolarHBondContact O-N 3.17Å
282Y97.7Very high95.6Very high39 Ų3967.2 Ų67.215%0.15333%0.334CS..  trans-70.1101.6173-173.6-133.9000111.1L54 L55 T56 K58 V60 P258 E280 P284L54-Y282 HydrophobicContact CB-CE2 4.15Å; L54-Y282 HydrophobicContact CD2-CD1 3.84Å; L54-Y282 HydrophobicContact CD2-CD2 3.98Å; L54-Y282 HydrophobicContact CD2-CE1 3.52Å; L54-Y282 HydrophobicContact CD2-CE2 3.68Å; L54-Y282 HydrophobicContact CD2-CG 4.07Å; L54-Y282 VanDerWaalsContact CD2-CZ 3.44Å; L54-Y282 HydrophobicContact CG-CD2 4.44Å; L54-Y282 HydrophobicContact CG-CE1 4.28Å; L54-Y282 HydrophobicContact CG-CE2 3.79Å; L55-Y282 WeakPolarHBondContact O-CE2 3.29Å; L55-Y282 PolarHBondContact O-OH 3.44Å; T56-Y282 HydrophobicContact CG2-CE2 4.37Å; K58-Y282 PolarHBondContact O-OH 3.22Å; V60-Y282 PolarHBondContact N-OH 3.03Å; V60-Y282 VanDerWaalsContact N-OH 3.16Å; P258-Y282 HydrophobicContact CB-CD2 4.22Å; P258-Y282 HydrophobicContact CB-CG 4.4Å; P258-Y282 HydrophobicContact CG-CD2 3.79Å; P258-Y282 HydrophobicContact CG-CG 4.29Å; E280-Y282 PolarHBondContact O-N 2.87Å; Y282-P284 VanDerWaalsContact C-CD 3.44Å; Y282-P284 HydrophobicContact CD1-CG 4.14Å; Y282-P284 HydrophobicContact CD2-CG 4.47Å; Y282-P284 HydrophobicContact CE1-CB 4.27Å; Y282-P284 HydrophobicContact CE1-CG 3.61Å; Y282-P284 HydrophobicContact CE2-CB 3.85Å; Y282-P284 HydrophobicContact CE2-CG 3.99Å; Y282-P284 WeakPolarHBondContact O-CD 3.41Å
283K97.1Very high94.4Very high137 Ų13767.2 Ų67.260%0.59634%0.335SS*.  trans-120.365.4-177.7-64.4179-176.5-179.30110.6R255 N281R255-K283 WeakPolarHBondContact CD-O 3.45Å; R255-K283 PolarHBondContact NH1-O 3.39Å; N281-K283 PolarHBondContact O-N 3.17Å
284P97.6Very high92.8Very high12 Ų1267.7 Ų67.78%0.07834%0.338CS..PPolyproline II helixtrans-68.7162.8-179.933.4-38000111.6T56 R59 R255 Y282T56-P284 CarbonylContact O-C 3.59Å; T56-P284 VanDerWaalsContact O-CA 3.27Å; T56-P284 WeakPolarHBondContact O-CA 3.42Å; R59-P284 HydrophobicContact CB-CG 4.29Å; R255-P284 PolarHBondContact NH1-O 3.27Å; Y282-P284 VanDerWaalsContact C-CD 3.44Å; Y282-P284 HydrophobicContact CD1-CG 4.14Å; Y282-P284 HydrophobicContact CD2-CG 4.47Å; Y282-P284 HydrophobicContact CE1-CB 4.27Å; Y282-P284 HydrophobicContact CE1-CG 3.61Å; Y282-P284 HydrophobicContact CE2-CB 3.85Å; Y282-P284 HydrophobicContact CE2-CG 3.99Å; Y282-P284 WeakPolarHBondContact O-CD 3.41Å
285H97.7Very high92.5Very high41 Ų4170 Ų7019%0.1935%0.346CS..PPolyproline II helixtrans-63.9169.9159.8-70-89000110.6T56 K253 R255T56-H285 PolarHBondContact O-CD2 2.83Å; T56-H285 PolarHBondContact O-N 3.05Å; K253-H285 PolarHBondContact O-NE2 3.09Å; R255-H285 PolarHBondContact NH2-ND1 2.99Å
286G94.6Very high92.2Very high47 Ų4766.4 Ų66.449%0.48533%0.33SS..PPolyproline II helixtrans-56.5158.4-179.400000113.2R252R252-G286 PolarHBondContact NH1-O 3.22Å
287H93.8Very high91.8Very high129 Ų12969.7 Ų69.760%0.59735%0.347SS*.PPolyproline II helixtrans-58.3144.5175-177.1-100.6000111.2
288I95.1Very high91.4Very high15 Ų1573.2 Ų73.28%0.07736%0.364CS..  trans-118.1116.3170.4-69.2177.7000106K58 A245 T248 Q249 M290K58-I288 HydrophobicContact CB-CB 4.41Å; K58-I288 HydrophobicContact CB-CD1 4.25Å; K58-I288 HydrophobicContact CB-CG1 4.32Å; A245-I288 HydrophobicContact CB-CG2 3.51Å; T248-I288 HydrophobicContact CG2-CD1 4.33Å; Q249-I288 HydrophobicContact CB-CD1 3.62Å; Q249-I288 HydrophobicContact CG-CD1 4.09Å; I288-M290 HydrophobicContact CG2-CE 4.5Å
289R91.8Very high91Very high201 Ų20174.1 Ų74.176%0.75837%0.365SS*.  trans-79129.4-177.5-171.2178.1-176.5-178.11.1109.7
290M92.5Very high90.5Very high25 Ų2576.5 Ų76.512%0.12338%0.376CS..  trans-134.4138169.8-73.8175.6-76.900107.5K58 G201 L202 H242 A245 L246 I288K58-M290 HydrophobicContact CD-CE 4.4Å; G201-M290 WeakPolarHBondContact O-CE 3.32Å; L202-M290 HydrophobicContact CD1-CB 4.38Å; L202-M290 HydrophobicContact CD2-CB 4.1Å; L202-M290 HydrophobicContact CD2-CE 3.87Å; L202-M290 HydrophobicContact CG-CB 4.36Å; L202-M290 HydrophobicContact CG-CE 4.46Å; H242-M290 HydrophobicContact CB-CG 4.24Å; H242-M290 HydrophobicContact CB-SD 3.83Å; A245-M290 HydrophobicContact CB-CG 3.52Å; A245-M290 HydrophobicContact CB-SD 4.08Å; L246-M290 HydrophobicContact CD2-CE 4.17Å; L246-M290 HydrophobicContact CD2-SD 3.83Å; L246-M290 HydrophobicContact CG-SD 4Å; I288-M290 HydrophobicContact CG2-CE 4.5Å
291Q86.6Confident90Very high134 Ų13476.8 Ų76.863%0.62638%0.379SS*.PPolyproline II helixtrans-85134.4174.8-70.8177.7-27.800109H242 A293H242-Q291 PolarHBondContact NE2-O 3.02Å; Q291-A293 PolarHBondContact O-N 3.49Å
292M80.1Confident89.5Confident98 Ų9874.1 Ų74.148%0.48336%0.362SS..PPolyproline II helixtrans-61.2131.1172.8-169.1169.578.200109.2Q92 V294Q92-M292 HydrophobicContact CB-CE 4.41Å; M292-V294 HydrophobicContact CE-CG2 3.74Å; M292-V294 HydrophobicContact CG-CG2 4.47Å
293A74.4Confident88.8Confident10 Ų1077 Ų778%0.08338%0.379CS..PPolyproline II helixtrans-79.9117.1169.400000107.4T31 V33 Y239 Q291T31-A293 HydrophobicContact CG2-CB 3.91Å; V33-A293 HydrophobicContact CG2-CB 4.16Å; Y239-A293 HydrophobicContact CD1-CB 3.52Å; Y239-A293 HydrophobicContact CD2-CB 4.19Å; Y239-A293 HydrophobicContact CE1-CB 3.4Å; Y239-A293 VanDerWaalsContact CE1-CB 3.4Å; Y239-A293 HydrophobicContact CE2-CB 4.09Å; Y239-A293 HydrophobicContact CG-CB 3.91Å; Q291-A293 PolarHBondContact O-N 3.49Å
294V64.1Low88Confident75 Ų7571.5 Ų71.546%0.45536%0.359SS..  trans-103.80-176.6-168.40000109.8R30 T31 Q92 F98 M292R30-V294 PolarHBondContact NH1-OXT 2.94Å; T31-V294 WeakPolarHBondContact CB-O 3.42Å; Q92-V294 HydrophobicContact CG-CG1 4.29Å; F98-V294 HydrophobicContact CE2-CG1 4.41Å; M292-V294 HydrophobicContact CE-CG2 3.74Å; M292-V294 HydrophobicContact CG-CG2 4.47Å

Retrieved 294 of 294 residues in 350.2 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).