G4VK45_SCHMA Loading...

Protein-L-isoaspartate O-methyltransferase

AlphaFold DB , UniProt , Accession G4VK45, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 240 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
1M56.5Low84.7Confident170 Ų17073 Ų7384%0.83739%0.394SS*.  0-33.50-86.9-175.3-8400112.8W3 K4M1-W3 PolarHBondContact O-N 3.33Å; M1-K4 VanDerWaalsContact O-CB 3.3Å; M1-K4 WeakPolarHBondContact O-CB 3.22Å; M1-K4 PolarHBondContact O-N 2.61Å
2A58.2Low85.8Confident23 Ų2373.1 Ų73.119%0.1939%0.39CS..G310 helixtrans-45.7-51.7-178.900000115K4 S5 D48 H63A2-K4 PolarHBondContact O-N 2.92Å; A2-S5 WeakPolarHBondContact O-CB 3.03Å; A2-S5 PolarHBondContact O-N 3.45Å; A2-S5 PolarHBondContact O-OG 2.97Å; A2-S5 VanDerWaalsContact O-OG 3.07Å; A2-D48 WeakPolarHBondContact CA-OD2 3.47Å; A2-D48 WeakPolarHBondContact CB-OD2 3.46Å; A2-H63 HydrophobicContact CB-CB 4.09Å
3W67.3Low86.7Confident191 Ų19167.5 Ų67.572%0.72336%0.361SS*.G310 helixtrans-55.2-11.9178.567.7-94.6000115.9M1 S5M1-W3 PolarHBondContact O-N 3.33Å; W3-S5 VanDerWaalsContact C-N 3.34Å
4K79.8Confident87.5Confident129 Ų12962.7 Ų62.756%0.56134%0.335SS*.G310 helixtrans-85.41171.6-59.1-171.1173.4-171.80114.2M1 A2M1-K4 VanDerWaalsContact O-CB 3.3Å; M1-K4 WeakPolarHBondContact O-CB 3.22Å; M1-K4 PolarHBondContact O-N 2.61Å; A2-K4 PolarHBondContact O-N 2.92Å
5S93.4Very high88.2Confident0 Ų062.2 Ų62.20%033%0.332CS..  trans-93-3.1-175.8-50.50000113.7A2 W3 L13 N16 N20A2-S5 WeakPolarHBondContact O-CB 3.03Å; A2-S5 PolarHBondContact O-N 3.45Å; A2-S5 PolarHBondContact O-OG 2.97Å; A2-S5 VanDerWaalsContact O-OG 3.07Å; W3-S5 VanDerWaalsContact C-N 3.34Å; S5-L13 WeakPolarHBondContact O-CD1 3.16Å; S5-N16 VanDerWaalsContact O-CB 3.29Å; S5-N16 WeakPolarHBondContact O-CB 3.38Å; S5-N20 PolarHBondContact OG-ND2 2.81Å
6S95.8Very high88.7Confident45 Ų4559.1 Ų59.132%0.31532%0.316SS..  trans-52149.9174.4-56.90000111.9N16 Y46 E47 D48S6-N16 PolarHBondContact O-ND2 3.33Å; S6-Y46 WeakPolarHBondContact CA-O 3.48Å; S6-E47 WeakPolarHBondContact OG-CA 3.36Å; S6-D48 PolarHBondContact OG-N 3.47Å
7G95.1Very high89.3Confident14 Ų1455.6 Ų55.614%0.14430%0.297CS..  trans-135.8159.4174.800000111.6T9 Y46G7-T9 VanDerWaalsContact C-N 3.28Å; G7-Y46 PolarHBondContact N-O 2.95Å; G7-Y46 VanDerWaalsContact O-CB 3.24Å; G7-Y46 WeakPolarHBondContact O-CB 3.28Å
8S94.5Very high89.7Confident97 Ų9756.3 Ų56.368%0.67830%0.297SS*.SBendtrans-76.3-19.5171.166.20000112.5E12S8-E12 WeakPolarHBondContact CB-OE2 3.28Å; S8-E12 PolarHBondContact N-OE2 3.28Å; S8-E12 PolarHBondContact OG-OE2 3Å
9T96.4Very high90Very high69 Ų6962.5 Ų62.542%0.42332%0.316SS..SBendtrans-132.9161.3176.964.20000110.6G7 A11 E12 L13G7-T9 VanDerWaalsContact C-N 3.28Å; T9-A11 VanDerWaalsContact C-N 3.34Å; T9-A11 PolarHBondContact O-N 2.79Å; T9-E12 PolarHBondContact O-N 2.85Å; T9-E12 WeakPolarHBondContact OG1-CB 3.43Å; T9-E12 PolarHBondContact OG1-N 2.8Å; T9-L13 PolarHBondContact O-N 2.74Å
10H96.9Very high90.3Very high20 Ų2062.1 Ų62.19%0.09331%0.314CS..Hα-helixtrans-52.3-50.2172.917556.6000112.3E12 L13 I14 M32 L33 V35 D36 Y46H10-E12 VanDerWaalsContact C-N 3.31Å; H10-E12 PolarHBondContact O-N 2.88Å; H10-L13 WeakPolarHBondContact O-CB 3.47Å; H10-L13 PolarHBondContact O-N 2.87Å; H10-I14 WeakPolarHBondContact O-CG1 3.47Å; H10-I14 PolarHBondContact O-N 3.28Å; H10-I14 VanDerWaalsContact O-N 3.1Å; H10-M32 PolarHBondContact CE1-O 2.93Å; H10-M32 PolarHBondContact NE2-O 3.44Å; H10-M32 VanDerWaalsContact NE2-O 3.11Å; H10-L33 PolarHBondContact NE2-O 3.46Å; H10-V35 PolarHBondContact CE1-O 2.93Å; H10-D36 IonicContact CG-OD1 3.6Å; H10-D36 IonicContact ND1-OD1 2.79Å; H10-Y46 HydrophobicContact CB-CD1 4.09Å; H10-Y46 HydrophobicContact CB-CE1 3.65Å
11A97.6Very high90.5Very high45 Ų4569.6 Ų69.637%0.37234%0.339SS..Hα-helixtrans-62.1-38.1179.900000112.4T9 N15 L33T9-A11 VanDerWaalsContact C-N 3.34Å; T9-A11 PolarHBondContact O-N 2.79Å; A11-N15 VanDerWaalsContact O-CB 3.32Å; A11-N15 WeakPolarHBondContact O-CB 3.48Å; A11-N15 VanDerWaalsContact O-CG 3.23Å; A11-N15 PolarHBondContact O-N 2.9Å; A11-N15 PolarHBondContact O-ND2 2.89Å; A11-L33 HydrophobicContact CB-CD2 4.41Å
12E97.6Very high92.3Very high74 Ų7461.9 Ų61.935%0.34630%0.301SS..Hα-helixtrans-65.7-44.3176.4-173.1179.6-170.900111.8S8 T9 H10 I14 N15 N16S8-E12 WeakPolarHBondContact CB-OE2 3.28Å; S8-E12 PolarHBondContact N-OE2 3.28Å; S8-E12 PolarHBondContact OG-OE2 3Å; T9-E12 PolarHBondContact O-N 2.85Å; T9-E12 WeakPolarHBondContact OG1-CB 3.43Å; T9-E12 PolarHBondContact OG1-N 2.8Å; H10-E12 VanDerWaalsContact C-N 3.31Å; H10-E12 PolarHBondContact O-N 2.88Å; E12-I14 PolarHBondContact O-N 2.77Å; E12-N15 PolarHBondContact O-N 3.34Å; E12-N16 WeakPolarHBondContact O-CB 3.15Å; E12-N16 VanDerWaalsContact O-CG 3.23Å; E12-N16 PolarHBondContact O-N 2.89Å; E12-N16 PolarHBondContact O-ND2 2.75Å
13L98.1Very high94.2Very high1 Ų160.9 Ų60.91%0.00529%0.293CS..Hα-helixtrans-54.1-52.3174.6166.363.3000110.8S5 T9 H10 N15 N16 L17 Y46 P62S5-L13 WeakPolarHBondContact O-CD1 3.16Å; T9-L13 PolarHBondContact O-N 2.74Å; H10-L13 WeakPolarHBondContact O-CB 3.47Å; H10-L13 PolarHBondContact O-N 2.87Å; L13-N15 PolarHBondContact O-N 2.72Å; L13-N16 PolarHBondContact O-N 3.01Å; L13-L17 HydrophobicContact CD1-CD1 4.06Å; L13-L17 HydrophobicContact CD1-CG 4.22Å; L13-L17 HydrophobicContact CG-CD1 4.25Å; L13-L17 WeakPolarHBondContact O-CG 3.44Å; L13-L17 PolarHBondContact O-N 2.79Å; L13-Y46 HydrophobicContact CD2-CD1 4.48Å; L13-P62 HydrophobicContact CD1-CB 3.9Å; L13-P62 HydrophobicContact CD1-CG 4Å; L13-P62 HydrophobicContact CD2-CB 3.96Å; L13-P62 HydrophobicContact CD2-CG 3.72Å; L13-P62 HydrophobicContact CG-CB 4.35Å; L13-P62 HydrophobicContact CG-CG 4.46Å
14I98.2Very high95.5Very high0 Ų055.8 Ų55.80%029%0.286CS..Hα-helixtrans-66.3-39.6-177.1-54.9-51.6000111.6H10 E12 N16 L17 F18 I23 R29 M32 L33H10-I14 WeakPolarHBondContact O-CG1 3.47Å; H10-I14 PolarHBondContact O-N 3.28Å; H10-I14 VanDerWaalsContact O-N 3.1Å; E12-I14 PolarHBondContact O-N 2.77Å; I14-N16 VanDerWaalsContact C-N 3.33Å; I14-N16 PolarHBondContact O-N 3.43Å; I14-L17 HydrophobicContact CD1-CD1 4.13Å; I14-L17 PolarHBondContact O-N 3.48Å; I14-F18 PolarHBondContact O-N 3.37Å; I14-I23 HydrophobicContact CG2-CD1 3.96Å; I14-R29 HydrophobicContact CG2-CG 4.05Å; I14-M32 HydrophobicContact CD1-CB 3.74Å; I14-M32 HydrophobicContact CD1-CE 3.96Å; I14-M32 HydrophobicContact CG1-CB 4.32Å; I14-M32 HydrophobicContact CG2-CB 4.3Å; I14-L33 HydrophobicContact CB-CD2 3.78Å; I14-L33 HydrophobicContact CB-CG 4.12Å; I14-L33 HydrophobicContact CG1-CD2 4.08Å; I14-L33 HydrophobicContact CG1-CG 4.44Å; I14-L33 HydrophobicContact CG2-CD2 4.03Å; I14-L33 HydrophobicContact CG2-CG 3.79Å
15N97Very high96.4Very high55 Ų5550.5 Ų50.529%0.29427%0.266SS..Hα-helixtrans-67-33.8176.6-73.9-38.2000112.5A11 E12 L13 F18 R19 R29A11-N15 VanDerWaalsContact O-CB 3.32Å; A11-N15 WeakPolarHBondContact O-CB 3.48Å; A11-N15 VanDerWaalsContact O-CG 3.23Å; A11-N15 PolarHBondContact O-N 2.9Å; A11-N15 PolarHBondContact O-ND2 2.89Å; E12-N15 PolarHBondContact O-N 3.34Å; L13-N15 PolarHBondContact O-N 2.72Å; N15-F18 PolarHBondContact O-N 3.01Å; N15-R19 VanDerWaalsContact O-CB 3.31Å; N15-R19 WeakPolarHBondContact O-CB 3.45Å; N15-R19 PolarHBondContact O-N 2.78Å; N15-R29 PolarHBondContact OD1-NH2 3.3Å
16N97.5Very high96.6Very high13 Ų1355 Ų557%0.0729%0.287CS..Hα-helixtrans-70-40.9174.7-74.1-16.5000111.4S5 S6 E12 L13 I14 F18 R19 N20S5-N16 VanDerWaalsContact O-CB 3.29Å; S5-N16 WeakPolarHBondContact O-CB 3.38Å; S6-N16 PolarHBondContact O-ND2 3.33Å; E12-N16 WeakPolarHBondContact O-CB 3.15Å; E12-N16 VanDerWaalsContact O-CG 3.23Å; E12-N16 PolarHBondContact O-N 2.89Å; E12-N16 PolarHBondContact O-ND2 2.75Å; L13-N16 PolarHBondContact O-N 3.01Å; I14-N16 VanDerWaalsContact C-N 3.33Å; I14-N16 PolarHBondContact O-N 3.43Å; N16-F18 VanDerWaalsContact C-N 3.31Å; N16-F18 PolarHBondContact O-N 3.29Å; N16-R19 PolarHBondContact O-N 2.96Å; N16-R19 PolarHBondContact OD1-NH1 3.16Å; N16-N20 VanDerWaalsContact O-CB 3.27Å; N16-N20 WeakPolarHBondContact O-CB 3.28Å; N16-N20 VanDerWaalsContact O-CG 3.26Å; N16-N20 PolarHBondContact O-N 2.71Å; N16-N20 PolarHBondContact O-ND2 3.27Å
17L97.7Very high96.7Very high0 Ų057.5 Ų57.50%030%0.296CS..Hα-helixtrans-58.3-42.9172.5-72.7168.1000111.8L13 I14 R21 V22 I23 M32 P62 H63L13-L17 HydrophobicContact CD1-CD1 4.06Å; L13-L17 HydrophobicContact CD1-CG 4.22Å; L13-L17 HydrophobicContact CG-CD1 4.25Å; L13-L17 WeakPolarHBondContact O-CG 3.44Å; L13-L17 PolarHBondContact O-N 2.79Å; I14-L17 HydrophobicContact CD1-CD1 4.13Å; I14-L17 PolarHBondContact O-N 3.48Å; L17-R21 PolarHBondContact O-N 2.75Å; L17-V22 HydrophobicContact CB-CB 4.4Å; L17-V22 HydrophobicContact CD2-CB 4.01Å; L17-V22 HydrophobicContact CD2-CG1 3.92Å; L17-V22 HydrophobicContact CD2-CG2 4.25Å; L17-V22 WeakPolarHBondContact O-CB 3.44Å; L17-V22 PolarHBondContact O-N 3.14Å; L17-I23 HydrophobicContact CB-CD1 3.72Å; L17-I23 HydrophobicContact CB-CG1 4.02Å; L17-I23 HydrophobicContact CD1-CD1 4.16Å; L17-I23 PolarHBondContact O-N 2.95Å; L17-M32 HydrophobicContact CD1-CE 4.18Å; L17-P62 HydrophobicContact CD1-CB 3.88Å; L17-H63 HydrophobicContact CD2-CB 3.96Å
18F96.6Very high96.9Very high68 Ų6856.8 Ų56.830%0.29829%0.289SS..Hα-helixtrans-65.9-49.2175.8-173.9-105.6000112.3I14 N15 N16 N20 R21 I23 R29I14-F18 PolarHBondContact O-N 3.37Å; N15-F18 PolarHBondContact O-N 3.01Å; N16-F18 VanDerWaalsContact C-N 3.31Å; N16-F18 PolarHBondContact O-N 3.29Å; F18-N20 VanDerWaalsContact C-N 3.25Å; F18-N20 PolarHBondContact O-N 3.01Å; F18-R21 PolarHBondContact O-N 2.83Å; F18-I23 HydrophobicContact CB-CB 4.45Å; F18-I23 HydrophobicContact CD2-CB 4.25Å; F18-I23 HydrophobicContact CD2-CG2 4.07Å; F18-I23 WeakPolarHBondContact CD2-O 3.25Å; F18-R29 HydrophobicContact CD2-CB 4.41Å; F18-R29 HydrophobicContact CD2-CG 4.39Å
19R95.5Very high97Very high174 Ų17454.9 Ų54.966%0.65727%0.267SS*.Hα-helixtrans-57.5-39177.6-171.4-172.2-58.8141.36.3112.2N15 N16 R21N15-R19 VanDerWaalsContact O-CB 3.31Å; N15-R19 WeakPolarHBondContact O-CB 3.45Å; N15-R19 PolarHBondContact O-N 2.78Å; N16-R19 PolarHBondContact O-N 2.96Å; N16-R19 PolarHBondContact OD1-NH1 3.16Å; R19-R21 PolarHBondContact O-N 3.2Å
20N95.4Very high97.1Very high53 Ų5355.4 Ų55.428%0.28327%0.267SS..THydrogen-bonded Turntrans-81.36.6178.4-67.7-26.7000113.6S5 N16 F18 V22S5-N20 PolarHBondContact OG-ND2 2.81Å; N16-N20 VanDerWaalsContact O-CB 3.27Å; N16-N20 WeakPolarHBondContact O-CB 3.28Å; N16-N20 VanDerWaalsContact O-CG 3.26Å; N16-N20 PolarHBondContact O-N 2.71Å; N16-N20 PolarHBondContact O-ND2 3.27Å; F18-N20 VanDerWaalsContact C-N 3.25Å; F18-N20 PolarHBondContact O-N 3.01Å; N20-V22 HydrophobicContact CB-CG2 4.36Å; N20-V22 PolarHBondContact O-N 3.19Å
21R94.5Very high97.2Very high220 Ų22055.1 Ų55.183%0.8327%0.266SS*.THydrogen-bonded Turntrans6026178.6-52.6-178.9-180-179.3-1.3114.2L17 F18 R19L17-R21 PolarHBondContact O-N 2.75Å; F18-R21 PolarHBondContact O-N 2.83Å; R19-R21 PolarHBondContact O-N 3.2Å
22V95.3Very high97.2Very high8 Ų853 Ų535%0.04825%0.249CC..SBendtrans-77.3-44.2168.4-178.80000109.3L17 N20 H63 A66 Y67L17-V22 HydrophobicContact CB-CB 4.4Å; L17-V22 HydrophobicContact CD2-CB 4.01Å; L17-V22 HydrophobicContact CD2-CG1 3.92Å; L17-V22 HydrophobicContact CD2-CG2 4.25Å; L17-V22 WeakPolarHBondContact O-CB 3.44Å; L17-V22 PolarHBondContact O-N 3.14Å; N20-V22 HydrophobicContact CB-CG2 4.36Å; N20-V22 PolarHBondContact O-N 3.19Å; V22-H63 HydrophobicContact CG1-CB 3.66Å; V22-A66 HydrophobicContact CG1-CB 3.84Å; V22-Y67 HydrophobicContact CG1-CE1 4.4Å; V22-Y67 HydrophobicContact CG1-CE2 4.15Å
23I97.3Very high97.2Very high2 Ų251.9 Ų51.91%0.0125%0.245CC..  trans-95.4130.9165.4-58.8167.8000107.2I14 L17 F18 S25 V28 R29 M32 A66I14-I23 HydrophobicContact CG2-CD1 3.96Å; L17-I23 HydrophobicContact CB-CD1 3.72Å; L17-I23 HydrophobicContact CB-CG1 4.02Å; L17-I23 HydrophobicContact CD1-CD1 4.16Å; L17-I23 PolarHBondContact O-N 2.95Å; F18-I23 HydrophobicContact CB-CB 4.45Å; F18-I23 HydrophobicContact CD2-CB 4.25Å; F18-I23 HydrophobicContact CD2-CG2 4.07Å; F18-I23 WeakPolarHBondContact CD2-O 3.25Å; I23-S25 WeakPolarHBondContact CG2-O 3.4Å; I23-V28 HydrophobicContact CG1-CG1 4.29Å; I23-V28 HydrophobicContact CG2-CB 4.06Å; I23-V28 HydrophobicContact CG2-CG1 3.94Å; I23-R29 HydrophobicContact CG2-CB 3.83Å; I23-M32 HydrophobicContact CD1-SD 3.66Å; I23-M32 HydrophobicContact CG1-SD 4.24Å; I23-A66 HydrophobicContact CD1-CB 4.28Å; I23-A66 HydrophobicContact CG1-CB 3.59Å
24S96.2Very high97.2Very high84 Ų8453 Ų5359%0.58725%0.253SS*.  trans-116.4-21-178.972.80000113E70S24-E70 PolarHBondContact N-OE1 2.67Å; S24-E70 VanDerWaalsContact OG-CD 3.31Å; S24-E70 PolarHBondContact OG-OE1 2.96Å; S24-E70 PolarHBondContact OG-OE2 3.39Å
25S97.8Very high97.2Very high18 Ų1853 Ų5313%0.12625%0.253CS..  trans-112.9139.2-175.262.30000112.6I23 I27 V28 R29 E70I23-S25 WeakPolarHBondContact CG2-O 3.4Å; S25-I27 VanDerWaalsContact C-N 3.26Å; S25-I27 PolarHBondContact O-N 3.02Å; S25-V28 PolarHBondContact O-N 3.31Å; S25-V28 WeakPolarHBondContact OG-CB 3.24Å; S25-V28 WeakPolarHBondContact OG-CG2 3.46Å; S25-R29 WeakPolarHBondContact O-CB 3.48Å; S25-R29 PolarHBondContact O-N 3.36Å; S25-E70 PolarHBondContact N-OE1 3.49Å; S25-E70 VanDerWaalsContact OG-CD 3.28Å; S25-E70 PolarHBondContact OG-OE1 3.29Å; S25-E70 PolarHBondContact OG-OE2 2.89Å
26E97.5Very high97.3Very high95 Ų9552.2 Ų52.244%0.44425%0.249SC..Hα-helixtrans-62.1-34177.1-73.6-70.3177.700111.9R29 N30E26-R29 PolarHBondContact O-N 2.83Å; E26-R29 IonicContact OE1-NH1 2.87Å; E26-R29 IonicContact OE2-NH1 3.25Å; E26-R29 PolarHBondContact OE2-NH1 3.4Å; E26-N30 VanDerWaalsContact O-CB 3.24Å; E26-N30 WeakPolarHBondContact O-CB 3.46Å; E26-N30 PolarHBondContact O-N 3.39Å; E26-N30 PolarHBondContact O-ND2 3.15Å; E26-N30 VanDerWaalsContact O-ND2 3.15Å
27I97.9Very high97.3Very high97 Ų9751.7 Ų51.750%0.49725%0.246SC..Hα-helixtrans-59.7-49.8176.5-167.992.5000110.9S25 N30 T31 K73 M99S25-I27 VanDerWaalsContact C-N 3.26Å; S25-I27 PolarHBondContact O-N 3.02Å; I27-N30 PolarHBondContact O-N 2.84Å; I27-T31 WeakPolarHBondContact O-CB 3.21Å; I27-T31 PolarHBondContact O-N 2.78Å; I27-T31 PolarHBondContact O-OG1 3.05Å; I27-K73 HydrophobicContact CG2-CB 4.31Å; I27-K73 HydrophobicContact CG2-CD 4.38Å; I27-M99 HydrophobicContact CG1-CE 3.85Å; I27-M99 HydrophobicContact CG2-CE 4.36Å
28V98.6Very high97.3Very high0 Ų052.8 Ų52.80%026%0.257CS..Hα-helixtrans-66.1-42.6179173.30000110.8I23 S25 N30 T31 M32 L69 E70 K73I23-V28 HydrophobicContact CG1-CG1 4.29Å; I23-V28 HydrophobicContact CG2-CB 4.06Å; I23-V28 HydrophobicContact CG2-CG1 3.94Å; S25-V28 PolarHBondContact O-N 3.31Å; S25-V28 WeakPolarHBondContact OG-CB 3.24Å; S25-V28 WeakPolarHBondContact OG-CG2 3.46Å; V28-N30 PolarHBondContact O-N 2.83Å; V28-T31 PolarHBondContact O-N 2.79Å; V28-M32 HydrophobicContact CG1-CG 4.4Å; V28-M32 HydrophobicContact CG1-SD 4.05Å; V28-M32 WeakPolarHBondContact O-CG 3.43Å; V28-M32 PolarHBondContact O-N 3.14Å; V28-L69 HydrophobicContact CB-CB 4.45Å; V28-L69 HydrophobicContact CG1-CB 3.72Å; V28-L69 HydrophobicContact CG1-CD1 4.16Å; V28-L69 HydrophobicContact CG2-CB 3.93Å; V28-E70 HydrophobicContact CG1-CG 4.31Å; V28-E70 HydrophobicContact CG2-CG 4.25Å; V28-K73 HydrophobicContact CG2-CB 4.15Å; V28-K73 HydrophobicContact CG2-CD 4.37Å
29R98.4Very high97.3Very high57 Ų5753.1 Ų53.122%0.21526%0.257CS..Hα-helixtrans-58-50.6177-176-176.6169.7-131.8-0.8111.5I14 N15 F18 I23 S25 E26 M32 L33I14-R29 HydrophobicContact CG2-CG 4.05Å; N15-R29 PolarHBondContact OD1-NH2 3.3Å; F18-R29 HydrophobicContact CD2-CB 4.41Å; F18-R29 HydrophobicContact CD2-CG 4.39Å; I23-R29 HydrophobicContact CG2-CB 3.83Å; S25-R29 WeakPolarHBondContact O-CB 3.48Å; S25-R29 PolarHBondContact O-N 3.36Å; E26-R29 PolarHBondContact O-N 2.83Å; E26-R29 IonicContact OE1-NH1 2.87Å; E26-R29 IonicContact OE2-NH1 3.25Å; E26-R29 PolarHBondContact OE2-NH1 3.4Å; R29-M32 PolarHBondContact O-N 2.69Å; R29-L33 HydrophobicContact CG-CD1 4.21Å; R29-L33 WeakPolarHBondContact O-CG 3.38Å; R29-L33 PolarHBondContact O-N 3.35Å
30N98Very high97.5Very high80 Ų8044.9 Ų44.943%0.42823%0.226SC..Hα-helixtrans-66-42.7-178.1-69.4-24.8000111.2E26 I27 V28 M32 L33 S34E26-N30 VanDerWaalsContact O-CB 3.24Å; E26-N30 WeakPolarHBondContact O-CB 3.46Å; E26-N30 PolarHBondContact O-N 3.39Å; E26-N30 PolarHBondContact O-ND2 3.15Å; E26-N30 VanDerWaalsContact O-ND2 3.15Å; I27-N30 PolarHBondContact O-N 2.84Å; V28-N30 PolarHBondContact O-N 2.83Å; N30-M32 PolarHBondContact O-N 3.27Å; N30-L33 PolarHBondContact O-N 2.78Å; N30-S34 PolarHBondContact O-N 2.84Å; N30-S34 PolarHBondContact O-OG 2.93Å; N30-S34 VanDerWaalsContact O-OG 3.12Å
31T98.4Very high97.5Very high13 Ų1342.9 Ų42.98%0.0822%0.217CC..Hα-helixtrans-57-50.4173.7-65.80000111.5I27 V28 L33 S34 V35 C95 L98 M99I27-T31 WeakPolarHBondContact O-CB 3.21Å; I27-T31 PolarHBondContact O-N 2.78Å; I27-T31 PolarHBondContact O-OG1 3.05Å; V28-T31 PolarHBondContact O-N 2.79Å; T31-L33 VanDerWaalsContact C-N 3.31Å; T31-L33 PolarHBondContact O-N 2.88Å; T31-S34 WeakPolarHBondContact O-CB 3.23Å; T31-S34 PolarHBondContact O-N 2.75Å; T31-V35 PolarHBondContact O-N 2.81Å; T31-C95 HydrophobicContact CG2-CB 3.73Å; T31-C95 WeakPolarHBondContact CG2-O 3.3Å; T31-L98 HydrophobicContact CG2-CB 4.49Å; T31-M99 HydrophobicContact CG2-CG 3.76Å; T31-M99 HydrophobicContact CG2-SD 4.04Å; T31-M99 VanDerWaalsContact OG1-CG 3.27Å; T31-M99 WeakPolarHBondContact OG1-CG 3.33Å
32M98.5Very high97.4Very high0 Ų038.4 Ų38.40%020%0.203CC..Hα-helixtrans-66.9-31.6179.9-67.8-176.174.900112.2H10 I14 L17 I23 V28 R29 N30 S34 V35 H65 A66 L69 Y91H10-M32 PolarHBondContact CE1-O 2.93Å; H10-M32 PolarHBondContact NE2-O 3.44Å; H10-M32 VanDerWaalsContact NE2-O 3.11Å; I14-M32 HydrophobicContact CD1-CB 3.74Å; I14-M32 HydrophobicContact CD1-CE 3.96Å; I14-M32 HydrophobicContact CG1-CB 4.32Å; I14-M32 HydrophobicContact CG2-CB 4.3Å; L17-M32 HydrophobicContact CD1-CE 4.18Å; I23-M32 HydrophobicContact CD1-SD 3.66Å; I23-M32 HydrophobicContact CG1-SD 4.24Å; V28-M32 HydrophobicContact CG1-CG 4.4Å; V28-M32 HydrophobicContact CG1-SD 4.05Å; V28-M32 WeakPolarHBondContact O-CG 3.43Å; V28-M32 PolarHBondContact O-N 3.14Å; R29-M32 PolarHBondContact O-N 2.69Å; N30-M32 PolarHBondContact O-N 3.27Å; M32-S34 VanDerWaalsContact C-N 3.31Å; M32-S34 PolarHBondContact O-N 3.26Å; M32-V35 PolarHBondContact O-N 3.06Å; M32-V35 VanDerWaalsContact O-O 3.11Å; M32-H65 HydrophobicContact CE-CB 4.34Å; M32-A66 HydrophobicContact CE-CB 4.26Å; M32-A66 HydrophobicContact SD-CB 3.84Å; M32-L69 HydrophobicContact CG-CD1 3.61Å; M32-L69 HydrophobicContact SD-CD1 4Å; M32-Y91 WeakPolarHBondContact CE-OH 3.5Å
33L97.9Very high97.2Very high52 Ų5240.7 Ų40.727%0.27222%0.22SC..Hα-helixtrans-64.3-34.1170.4-78.5169.9000112.3H10 A11 I14 R29 N30 T31H10-L33 PolarHBondContact NE2-O 3.46Å; A11-L33 HydrophobicContact CB-CD2 4.41Å; I14-L33 HydrophobicContact CB-CD2 3.78Å; I14-L33 HydrophobicContact CB-CG 4.12Å; I14-L33 HydrophobicContact CG1-CD2 4.08Å; I14-L33 HydrophobicContact CG1-CG 4.44Å; I14-L33 HydrophobicContact CG2-CD2 4.03Å; I14-L33 HydrophobicContact CG2-CG 3.79Å; R29-L33 HydrophobicContact CG-CD1 4.21Å; R29-L33 WeakPolarHBondContact O-CG 3.38Å; R29-L33 PolarHBondContact O-N 3.35Å; N30-L33 PolarHBondContact O-N 2.78Å; T31-L33 VanDerWaalsContact C-N 3.31Å; T31-L33 PolarHBondContact O-N 2.88Å
34S98Very high96.9Very high24 Ų2443.6 Ų43.617%0.16824%0.235CC..Hα-helixtrans-76.7-17.3-180-63.60000114.7N30 T31 M32 W126 S130 N132N30-S34 PolarHBondContact O-N 2.84Å; N30-S34 PolarHBondContact O-OG 2.93Å; N30-S34 VanDerWaalsContact O-OG 3.12Å; T31-S34 WeakPolarHBondContact O-CB 3.23Å; T31-S34 PolarHBondContact O-N 2.75Å; M32-S34 VanDerWaalsContact C-N 3.31Å; M32-S34 PolarHBondContact O-N 3.26Å; S34-W126 PolarHBondContact O-NE1 3.36Å; S34-S130 PolarHBondContact O-OG 2.84Å; S34-N132 PolarHBondContact OG-ND2 2.96Å
35V98.4Very high96.8Very high0 Ų040.5 Ų40.50%021%0.214CC..SBendtrans-111.493.2176.5-170.30000109.3H10 T31 M32 R37 F40 Y91 A94 L98 W126H10-V35 PolarHBondContact CE1-O 2.93Å; T31-V35 PolarHBondContact O-N 2.81Å; M32-V35 PolarHBondContact O-N 3.06Å; M32-V35 VanDerWaalsContact O-O 3.11Å; V35-R37 PolarHBondContact O-N 3.25Å; V35-R37 VanDerWaalsContact O-N 3.1Å; V35-F40 HydrophobicContact CG1-CD2 4.17Å; V35-F40 HydrophobicContact CG1-CE2 3.42Å; V35-F40 VanDerWaalsContact CG1-CE2 3.42Å; V35-F40 HydrophobicContact CG1-CZ 3.76Å; V35-Y91 HydrophobicContact CB-CE2 4.16Å; V35-Y91 HydrophobicContact CG1-CD2 3.81Å; V35-Y91 HydrophobicContact CG1-CE2 3.72Å; V35-Y91 WeakPolarHBondContact O-CE2 3.45Å; V35-A94 HydrophobicContact CG1-CB 4.14Å; V35-L98 HydrophobicContact CG2-CD1 3.5Å; V35-L98 HydrophobicContact CG2-CG 4.4Å; V35-W126 HydrophobicContact CG2-CH2 4.35Å; V35-W126 HydrophobicContact CG2-CZ2 3.78Å
36D98Very high96.8Very high39 Ų3942.5 Ų42.521%0.20922%0.219CC..  trans-66.4112.5177.3-171.6-19.6000110H10 G38 Y39 F40 Y46H10-D36 IonicContact CG-OD1 3.6Å; H10-D36 IonicContact ND1-OD1 2.79Å; D36-G38 PolarHBondContact O-N 2.9Å; D36-G38 VanDerWaalsContact O-N 3.11Å; D36-G38 WeakPolarHBondContact OD1-CA 3.44Å; D36-G38 PolarHBondContact OD1-N 3.48Å; D36-Y39 HydrophobicContact CB-CD2 3.79Å; D36-Y39 HydrophobicContact CB-CE2 3.77Å; D36-Y39 WeakPolarHBondContact O-CD2 3.49Å; D36-Y39 PolarHBondContact O-N 2.94Å; D36-Y39 VanDerWaalsContact O-N 3.16Å; D36-F40 WeakPolarHBondContact O-CD2 3.24Å; D36-Y46 WeakPolarHBondContact OD1-CE1 3.41Å; D36-Y46 PolarHBondContact OD1-OH 3.35Å; D36-Y46 VanDerWaalsContact OD1-OH 3.12Å
37R97.5Very high96.8Very high1 Ų141.3 Ų41.30%0.00421%0.214CC..G310 helixtrans-60.1-20.8-180-176.5171.5170.398.7-1.8112.7V35 Y39 F40 A41 S45 I59 S60 H65 Y91V35-R37 PolarHBondContact O-N 3.25Å; V35-R37 VanDerWaalsContact O-N 3.1Å; R37-Y39 PolarHBondContact O-N 3.23Å; R37-F40 PolarHBondContact O-N 3.41Å; R37-A41 PolarHBondContact O-N 2.92Å; R37-S45 WeakPolarHBondContact CD-O 3.38Å; R37-S45 WeakPolarHBondContact CG-O 3.49Å; R37-S45 PolarHBondContact NE-O 3.24Å; R37-S45 VanDerWaalsContact NE-O 3.17Å; R37-I59 HydrophobicContact CG-CD1 4.29Å; R37-I59 VanDerWaalsContact NH1-CD1 3.31Å; R37-S60 VanDerWaalsContact CZ-O 3.26Å; R37-S60 PolarHBondContact NH1-O 3.34Å; R37-S60 PolarHBondContact NH2-O 3.02Å; R37-H65 PolarHBondContact NH1-CE1 3.39Å; R37-H65 PolarHBondContact NH1-ND1 3.03Å; R37-H65 VanDerWaalsContact NH1-ND1 3.12Å; R37-Y91 HydrophobicContact CB-CD2 4.27Å; R37-Y91 HydrophobicContact CB-CE2 3.77Å; R37-Y91 HydrophobicContact CG-CD2 4.36Å; R37-Y91 HydrophobicContact CG-CE2 4.21Å
38G97.7Very high96.7Very high24 Ų2437 Ų3725%0.24719%0.192CC..G310 helixtrans-54.1-32.6173.700000113.7D36 F40D36-G38 PolarHBondContact O-N 2.9Å; D36-G38 VanDerWaalsContact O-N 3.11Å; D36-G38 WeakPolarHBondContact OD1-CA 3.44Å; D36-G38 PolarHBondContact OD1-N 3.48Å; G38-F40 VanDerWaalsContact C-N 3.31Å; G38-F40 PolarHBondContact O-N 3.05Å
39Y97.7Very high96.5Very high75 Ų7541.9 Ų41.929%0.29421%0.21SC..G310 helixtrans-79.1-11.3177.4-60.8-65.5000114.3D36 R37 N122 N125 W126 H129D36-Y39 HydrophobicContact CB-CD2 3.79Å; D36-Y39 HydrophobicContact CB-CE2 3.77Å; D36-Y39 WeakPolarHBondContact O-CD2 3.49Å; D36-Y39 PolarHBondContact O-N 2.94Å; D36-Y39 VanDerWaalsContact O-N 3.16Å; R37-Y39 PolarHBondContact O-N 3.23Å; Y39-N122 WeakPolarHBondContact O-CB 3.34Å; Y39-N122 PolarHBondContact O-OD1 2.77Å; Y39-N122 VanDerWaalsContact O-OD1 3.1Å; Y39-N125 HydrophobicContact CD1-CB 4.29Å; Y39-W126 HydrophobicContact CD2-CB 4.11Å; Y39-W126 HydrophobicContact CD2-CG 4.48Å; Y39-W126 HydrophobicContact CG-CB 4.23Å; Y39-H129 HydrophobicContact CE1-CB 4.05Å; Y39-H129 AromaticContact CE1-ND1 3.99Å; Y39-H129 HydrophobicContact CE2-CB 4.3Å; Y39-H129 WeakPolarHBondContact OH-CB 3.38Å
40F98.4Very high96.3Very high0 Ų042.5 Ų42.50%022%0.221CC..THydrogen-bonded Turntrans-116.5-6.1-170.8-62.3-97.2000113.4V35 D36 R37 G38 I59 S89 Y91 A94 N122 V123 W126V35-F40 HydrophobicContact CG1-CD2 4.17Å; V35-F40 HydrophobicContact CG1-CE2 3.42Å; V35-F40 VanDerWaalsContact CG1-CE2 3.42Å; V35-F40 HydrophobicContact CG1-CZ 3.76Å; D36-F40 WeakPolarHBondContact O-CD2 3.24Å; R37-F40 PolarHBondContact O-N 3.41Å; G38-F40 VanDerWaalsContact C-N 3.31Å; G38-F40 PolarHBondContact O-N 3.05Å; F40-I59 HydrophobicContact CB-CD1 4.06Å; F40-S89 WeakPolarHBondContact CD1-O 3.48Å; F40-S89 WeakPolarHBondContact O-CB 3.17Å; F40-S89 PolarHBondContact O-OG 3.26Å; F40-Y91 HydrophobicContact CB-CD2 4.14Å; F40-Y91 HydrophobicContact CB-CG 4.48Å; F40-Y91 VanDerWaalsContact CD1-CA 3.45Å; F40-Y91 AromaticContact CD2-CD2 3.83Å; F40-Y91 HydrophobicContact CD2-CD2 3.83Å; F40-Y91 HydrophobicContact CE2-CD2 4.37Å; F40-Y91 AromaticContact CG-CD2 3.93Å; F40-Y91 HydrophobicContact CG-CD2 3.93Å; F40-Y91 HydrophobicContact CG-CG 4.42Å; F40-A94 HydrophobicContact CE1-CB 4.04Å; F40-A94 HydrophobicContact CZ-CB 3.87Å; F40-N122 HydrophobicContact CD1-CB 3.85Å; F40-N122 HydrophobicContact CE1-CB 4.23Å; F40-N122 HydrophobicContact CG-CB 4.33Å; F40-V123 HydrophobicContact CE1-CG2 3.78Å; F40-V123 HydrophobicContact CZ-CG2 4.3Å; F40-W126 HydrophobicContact CE2-CB 3.87Å; F40-W126 HydrophobicContact CE2-CD2 4.42Å; F40-W126 AromaticContact CE2-CG 3.92Å; F40-W126 HydrophobicContact CE2-CG 3.92Å; F40-W126 HydrophobicContact CZ-CB 3.88Å; F40-W126 HydrophobicContact CZ-CD2 4.13Å; F40-W126 HydrophobicContact CZ-CE3 4.25Å; F40-W126 AromaticContact CZ-CG 3.98Å; F40-W126 HydrophobicContact CZ-CG 3.98Å
41A96.4Very high96.1Very high11 Ų1139 Ų399%0.09120%0.203CC..  trans-124.6136-178.100000110.4R37 S43 S45 I59R37-A41 PolarHBondContact O-N 2.92Å; A41-S43 VanDerWaalsContact C-N 3.34Å; A41-S45 WeakPolarHBondContact CB-OG 3.49Å; A41-S45 PolarHBondContact O-OG 3.15Å; A41-I59 HydrophobicContact CB-CD1 4.37Å; A41-I59 HydrophobicContact CB-CG2 4.11Å
42K91.2Very high96Very high126 Ų12642 Ų4255%0.54822%0.224SC..SBendtrans-72.1-28.2-179.4-65.3-178.6174.5175.20113.1I53 F118K42-I53 WeakPolarHBondContact CE-O 3.39Å; K42-I53 PolarHBondContact NZ-O 3.44Å; K42-F118 HydrophobicContact CG-CE2 4.31Å; K42-F118 HydrophobicContact CG-CZ 4.02Å
43S91.7Very high95.8Very high56 Ų5642 Ų4239%0.39222%0.224SC..SBendtrans-161.3161.8-179.862.30000110.6A41 S45 S51A41-S43 VanDerWaalsContact C-N 3.34Å; S43-S45 PolarHBondContact O-N 3.13Å; S43-S51 PolarHBondContact O-OG 3.02Å
44N91Very high95.6Very high63 Ų6340.5 Ų40.534%0.33722%0.222SC..  trans54.935.1175.3-48.2-55.5000112.4Y46 E47 R49N44-Y46 PolarHBondContact O-N 3.24Å; N44-E47 HydrophobicContact CB-CB 4.37Å; N44-E47 HydrophobicContact CB-CG 4.25Å; N44-E47 PolarHBondContact O-N 2.95Å; N44-E47 VanDerWaalsContact O-N 3.11Å; N44-E47 PolarHBondContact OD1-OE1 3.35Å; N44-R49 PolarHBondContact ND2-NH2 3.35Å; N44-R49 PolarHBondContact OD1-NH2 2.89Å
45S95Very high95.5Very high20 Ų2043.4 Ų43.414%0.1423%0.23CC..THydrogen-bonded Turntrans-61-24.3-167.1-48.10000113.4R37 A41 S43R37-S45 WeakPolarHBondContact CD-O 3.38Å; R37-S45 WeakPolarHBondContact CG-O 3.49Å; R37-S45 PolarHBondContact NE-O 3.24Å; R37-S45 VanDerWaalsContact NE-O 3.17Å; A41-S45 WeakPolarHBondContact CB-OG 3.49Å; A41-S45 PolarHBondContact O-OG 3.15Å; S43-S45 PolarHBondContact O-N 3.13Å
46Y97.2Very high95.2Very high59 Ų5946.6 Ų46.623%0.23126%0.256CS..THydrogen-bonded Turntrans-109.910.5-177.2-47.1-41.5000114S6 G7 H10 L13 D36 N44S6-Y46 WeakPolarHBondContact CA-O 3.48Å; G7-Y46 PolarHBondContact N-O 2.95Å; G7-Y46 VanDerWaalsContact O-CB 3.24Å; G7-Y46 WeakPolarHBondContact O-CB 3.28Å; H10-Y46 HydrophobicContact CB-CD1 4.09Å; H10-Y46 HydrophobicContact CB-CE1 3.65Å; L13-Y46 HydrophobicContact CD2-CD1 4.48Å; D36-Y46 WeakPolarHBondContact OD1-CE1 3.41Å; D36-Y46 PolarHBondContact OD1-OH 3.35Å; D36-Y46 VanDerWaalsContact OD1-OH 3.12Å; N44-Y46 PolarHBondContact O-N 3.24Å
47E96Very high95Very high71 Ų7145.2 Ų45.233%0.33225%0.25SC..SBendtrans-89.5137.1172.4-65.4178.7-152.900110.3S6 N44 R49S6-E47 WeakPolarHBondContact OG-CA 3.36Å; N44-E47 HydrophobicContact CB-CB 4.37Å; N44-E47 HydrophobicContact CB-CG 4.25Å; N44-E47 PolarHBondContact O-N 2.95Å; N44-E47 VanDerWaalsContact O-N 3.11Å; N44-E47 PolarHBondContact OD1-OE1 3.35Å; E47-R49 HydrophobicContact CB-CG 4.05Å; E47-R49 PolarHBondContact O-N 2.9Å; E47-R49 IonicContact OE1-NH2 2.95Å; E47-R49 IonicContact OE2-CZ 3.87Å; E47-R49 IonicContact OE2-NE 3.63Å; E47-R49 PolarHBondContact OE2-NE 3.27Å; E47-R49 IonicContact OE2-NH2 3.08Å; E47-R49 PolarHBondContact OE2-NH2 3.43Å
48D96.1Very high94.9Very high7 Ų747.7 Ų47.74%0.03727%0.265CS..SBendtrans-78.162.6-179.8-168.221.5000112.8A2 S6 P62 H63A2-D48 WeakPolarHBondContact CA-OD2 3.47Å; A2-D48 WeakPolarHBondContact CB-OD2 3.46Å; S6-D48 PolarHBondContact OG-N 3.47Å; D48-P62 VanDerWaalsContact OD1-CD 3.3Å; D48-P62 WeakPolarHBondContact OD1-CD 3.42Å; D48-H63 IonicContact OD1-CE1 3.32Å; D48-H63 IonicContact OD1-CG 2.67Å; D48-H63 PolarHBondContact OD1-N 2.98Å; D48-H63 IonicContact OD1-ND1 2.67Å; D48-H63 PolarHBondContact OD1-ND1 3.39Å; D48-H63 WeakPolarHBondContact OD2-CB 3.35Å; D48-H63 IonicContact OD2-CG 3.7Å; D48-H63 IonicContact OD2-ND1 3.14Å; D48-H63 PolarHBondContact OD2-ND1 3.43Å; D48-H63 VanDerWaalsContact OD2-ND1 3.08Å
49R94.3Very high94.9Very high102 Ų10246.8 Ų46.839%0.38526%0.255SS..SBendtrans-149.2161.7176.562.7174173.5108.2-6.6111.4N44 E47N44-R49 PolarHBondContact ND2-NH2 3.35Å; N44-R49 PolarHBondContact OD1-NH2 2.89Å; E47-R49 HydrophobicContact CB-CG 4.05Å; E47-R49 PolarHBondContact O-N 2.9Å; E47-R49 IonicContact OE1-NH2 2.95Å; E47-R49 IonicContact OE2-CZ 3.87Å; E47-R49 IonicContact OE2-NE 3.63Å; E47-R49 PolarHBondContact OE2-NE 3.27Å; E47-R49 IonicContact OE2-NH2 3.08Å; E47-R49 PolarHBondContact OE2-NH2 3.43Å
50P94.1Very high94.8Very high70 Ų7044.1 Ų44.146%0.45525%0.247SC..  trans-63.4148.9170.2-18.633000111.3T58 I59 A61P50-T58 HydrophobicContact CB-CG2 4.38Å; P50-I59 VanDerWaalsContact CA-O 3.3Å; P50-I59 WeakPolarHBondContact CA-O 3.41Å; P50-A61 HydrophobicContact CG-CB 4.27Å
51S94.6Very high94.7Very high7 Ų744.2 Ų44.25%0.04925%0.248CC..EExtended strand (participates in β ladder)trans-130.8140.5174.9-167.40000109.8S43 T58 I59S43-S51 PolarHBondContact O-OG 3.02Å; S51-T58 CarbonylContact O-C 3.5Å; S51-T58 WeakPolarHBondContact O-CA 3.35Å; S51-T58 WeakPolarHBondContact O-CB 3.29Å; S51-I59 PolarHBondContact N-O 2.94Å; S51-I59 VanDerWaalsContact N-O 3.12Å; S51-I59 WeakPolarHBondContact O-CG2 3.24Å; S51-I59 PolarHBondContact O-N 2.91Å
52S95.5Very high94.7Very high74 Ų7443.8 Ų43.852%0.51724%0.244SC..EExtended strand (participates in β ladder)trans-66.6137.6-178.9-1790000111.2G54S52-G54 PolarHBondContact OG-N 3.49Å
53I95.5Very high94.9Very high0 Ų039.4 Ų39.40%023%0.226CC..EExtended strand (participates in β ladder)trans-112.24.9172.257.5176.7000112.1K42 A57 I59 L115 F118K42-I53 WeakPolarHBondContact CE-O 3.39Å; K42-I53 PolarHBondContact NZ-O 3.44Å; I53-A57 HydrophobicContact CD1-CB 4.05Å; I53-A57 HydrophobicContact CG1-CB 3.81Å; I53-A57 WeakPolarHBondContact CG1-O 3.18Å; I53-A57 PolarHBondContact N-O 3.38Å; I53-I59 HydrophobicContact CG2-CB 3.96Å; I53-I59 HydrophobicContact CG2-CG2 3.95Å; I53-L115 HydrophobicContact CB-CD2 4.39Å; I53-L115 HydrophobicContact CD1-CD1 4.43Å; I53-L115 HydrophobicContact CD1-CD2 4Å; I53-L115 HydrophobicContact CG1-CD2 3.96Å; I53-F118 HydrophobicContact CB-CD1 4.44Å; I53-F118 HydrophobicContact CB-CE1 3.91Å; I53-F118 HydrophobicContact CG2-CE1 3.86Å; I53-F118 HydrophobicContact CG2-CZ 4.48Å
54G94Very high95.2Very high22 Ų2237.5 Ų37.523%0.22721%0.211CC..EExtended strand (participates in β ladder)trans93.8173.8-173.100000112S52 A56 A57S52-G54 PolarHBondContact OG-N 3.49Å; G54-A56 VanDerWaalsContact C-N 3.27Å; G54-A56 PolarHBondContact O-N 2.96Å; G54-A57 WeakPolarHBondContact O-CB 3.43Å; G54-A57 PolarHBondContact O-N 3.49Å
55Y94.6Very high95.5Very high85 Ų8535.1 Ų35.133%0.33320%0.198SC..THydrogen-bonded Turntrans53.238.9175.9-52-85.3000114.7A57 I112 E114 L115 Q230 V231Y55-A57 PolarHBondContact O-N 3.44Å; Y55-I112 HydrophobicContact CD1-CG2 4.1Å; Y55-I112 HydrophobicContact CD2-CG2 4.31Å; Y55-I112 HydrophobicContact CG-CG2 3.94Å; Y55-E114 HydrophobicContact CD2-CB 4.38Å; Y55-E114 HydrophobicContact CE1-CB 3.96Å; Y55-E114 HydrophobicContact CE1-CG 4.04Å; Y55-E114 HydrophobicContact CE2-CB 3.58Å; Y55-E114 HydrophobicContact CE2-CG 4.47Å; Y55-E114 VanDerWaalsContact OH-CB 3.28Å; Y55-E114 WeakPolarHBondContact OH-CB 3.37Å; Y55-E114 WeakPolarHBondContact OH-CG 3.25Å; Y55-L115 HydrophobicContact CD2-CD2 3.74Å; Y55-L115 HydrophobicContact CD2-CG 3.9Å; Y55-L115 HydrophobicContact CE2-CD2 4.46Å; Y55-L115 HydrophobicContact CG-CG 4.45Å; Y55-Q230 PolarHBondContact O-NE2 2.65Å; Y55-V231 HydrophobicContact CD1-CG1 4.3Å
56A93Very high95.6Very high67 Ų6734.2 Ų34.255%0.55419%0.191SC*.THydrogen-bonded Turntrans55.517.2-174.500000115G54 Q230G54-A56 VanDerWaalsContact C-N 3.27Å; G54-A56 PolarHBondContact O-N 2.96Å; A56-Q230 HydrophobicContact CB-CG 4.08Å
57A94.6Very high95.6Very high9 Ų934.9 Ų34.97%0.07419%0.194CC..EExtended strand (participates in β ladder)trans-104.4158.9177.600000112.1I53 G54 Y55 L115I53-A57 HydrophobicContact CD1-CB 4.05Å; I53-A57 HydrophobicContact CG1-CB 3.81Å; I53-A57 WeakPolarHBondContact CG1-O 3.18Å; I53-A57 PolarHBondContact N-O 3.38Å; G54-A57 WeakPolarHBondContact O-CB 3.43Å; G54-A57 PolarHBondContact O-N 3.49Å; Y55-A57 PolarHBondContact O-N 3.44Å; A57-L115 HydrophobicContact CB-CD1 3.54Å
58T95.5Very high95.7Very high54 Ų5431.6 Ų31.633%0.33118%0.179SC..EExtended strand (participates in β ladder)trans-131.4145.9176.258.80000111.2P50 S51 S60P50-T58 HydrophobicContact CB-CG2 4.38Å; S51-T58 CarbonylContact O-C 3.5Å; S51-T58 WeakPolarHBondContact O-CA 3.35Å; S51-T58 WeakPolarHBondContact O-CB 3.29Å; T58-S60 PolarHBondContact O-N 3.01Å
59I96.8Very high95.8Very high4 Ų431.3 Ų31.32%0.02118%0.177CC..EExtended strand (participates in β ladder)trans-72.5121.8155.1-175.6-179.6000107.9R37 F40 A41 P50 S51 I53 S89 Y91R37-I59 HydrophobicContact CG-CD1 4.29Å; R37-I59 VanDerWaalsContact NH1-CD1 3.31Å; F40-I59 HydrophobicContact CB-CD1 4.06Å; A41-I59 HydrophobicContact CB-CD1 4.37Å; A41-I59 HydrophobicContact CB-CG2 4.11Å; P50-I59 VanDerWaalsContact CA-O 3.3Å; P50-I59 WeakPolarHBondContact CA-O 3.41Å; S51-I59 PolarHBondContact N-O 2.94Å; S51-I59 VanDerWaalsContact N-O 3.12Å; S51-I59 WeakPolarHBondContact O-CG2 3.24Å; S51-I59 PolarHBondContact O-N 2.91Å; I53-I59 HydrophobicContact CG2-CB 3.96Å; I53-I59 HydrophobicContact CG2-CG2 3.95Å; I59-S89 WeakPolarHBondContact CD1-OG 3.06Å; I59-S89 WeakPolarHBondContact CG1-OG 3.4Å; I59-Y91 HydrophobicContact CD1-CG 4.3Å
60S95.4Very high96Very high19 Ų1927.6 Ų27.613%0.13316%0.164CC..PPolyproline II helixtrans-58.5155-178.5-71.40000112.4R37 T58 H65R37-S60 VanDerWaalsContact CZ-O 3.26Å; R37-S60 PolarHBondContact NH1-O 3.34Å; R37-S60 PolarHBondContact NH2-O 3.02Å; T58-S60 PolarHBondContact O-N 3.01Å; S60-H65 PolarHBondContact O-CE1 2.87Å
61A95.7Very high96.2Very high3 Ų325 Ų253%0.02515%0.149CC..PPolyproline II helixtrans-56.9143.7178.500000111.6P50 H63 M64 H65P50-A61 HydrophobicContact CG-CB 4.27Å; A61-H63 VanDerWaalsContact C-N 3.27Å; A61-H63 WeakPolarHBondContact CB-CE1 3.34Å; A61-H63 WeakPolarHBondContact CB-ND1 3.39Å; A61-H63 PolarHBondContact O-N 3.23Å; A61-M64 WeakPolarHBondContact O-CB 3.36Å; A61-M64 PolarHBondContact O-N 2.74Å; A61-H65 PolarHBondContact O-N 2.99Å
62P97.3Very high96.4Very high1 Ų124.7 Ų24.71%0.00615%0.147CC..Hα-helixtrans-46.1-43.9174.9-29.433000114.9L13 L17 D48 M64 H65 A66L13-P62 HydrophobicContact CD1-CB 3.9Å; L13-P62 HydrophobicContact CD1-CG 4Å; L13-P62 HydrophobicContact CD2-CB 3.96Å; L13-P62 HydrophobicContact CD2-CG 3.72Å; L13-P62 HydrophobicContact CG-CB 4.35Å; L13-P62 HydrophobicContact CG-CG 4.46Å; L17-P62 HydrophobicContact CD1-CB 3.88Å; D48-P62 VanDerWaalsContact OD1-CD 3.3Å; D48-P62 WeakPolarHBondContact OD1-CD 3.42Å; P62-M64 VanDerWaalsContact C-N 3.29Å; P62-M64 PolarHBondContact O-N 2.67Å; P62-H65 PolarHBondContact O-N 3.42Å; P62-A66 PolarHBondContact O-N 3.41Å
63H96.3Very high96.6Very high35 Ų3523.6 Ų23.616%0.16213%0.132CC..Hα-helixtrans-63.4-32.6177.467.8-87.8000113.6A2 L17 V22 D48 A61 A66 Y67A2-H63 HydrophobicContact CB-CB 4.09Å; L17-H63 HydrophobicContact CD2-CB 3.96Å; V22-H63 HydrophobicContact CG1-CB 3.66Å; D48-H63 IonicContact OD1-CE1 3.32Å; D48-H63 IonicContact OD1-CG 2.67Å; D48-H63 PolarHBondContact OD1-N 2.98Å; D48-H63 IonicContact OD1-ND1 2.67Å; D48-H63 PolarHBondContact OD1-ND1 3.39Å; D48-H63 WeakPolarHBondContact OD2-CB 3.35Å; D48-H63 IonicContact OD2-CG 3.7Å; D48-H63 IonicContact OD2-ND1 3.14Å; D48-H63 PolarHBondContact OD2-ND1 3.43Å; D48-H63 VanDerWaalsContact OD2-ND1 3.08Å; A61-H63 VanDerWaalsContact C-N 3.27Å; A61-H63 WeakPolarHBondContact CB-CE1 3.34Å; A61-H63 WeakPolarHBondContact CB-ND1 3.39Å; A61-H63 PolarHBondContact O-N 3.23Å; H63-A66 WeakPolarHBondContact O-CB 3.14Å; H63-A66 PolarHBondContact O-N 3.12Å; H63-Y67 HydrophobicContact CB-CE2 4.39Å; H63-Y67 AromaticContact CD2-CE2 3.94Å; H63-Y67 WeakPolarHBondContact O-CD2 3.16Å; H63-Y67 PolarHBondContact O-N 3.22Å
64M96.4Very high96.7Very high15 Ų1527.8 Ų27.87%0.07416%0.155CC..Hα-helixtrans-70.7-37.7177.9-71.4-45.2-51.300111.6A61 P62 Y67 A68 L200 V219 Y221A61-M64 WeakPolarHBondContact O-CB 3.36Å; A61-M64 PolarHBondContact O-N 2.74Å; P62-M64 VanDerWaalsContact C-N 3.29Å; P62-M64 PolarHBondContact O-N 2.67Å; M64-Y67 HydrophobicContact CE-CD2 4.46Å; M64-Y67 PolarHBondContact O-N 2.79Å; M64-Y67 HydrophobicContact SD-CD2 4.12Å; M64-A68 WeakPolarHBondContact O-CB 3.35Å; M64-A68 PolarHBondContact O-N 3.4Å; M64-L200 HydrophobicContact CE-CD2 4.29Å; M64-V219 HydrophobicContact CE-CG1 3.74Å; M64-V219 HydrophobicContact SD-CG1 4.33Å; M64-Y221 HydrophobicContact CE-CE2 3.85Å; M64-Y221 WeakPolarHBondContact CE-OH 3.49Å; M64-Y221 HydrophobicContact CG-CE2 4.48Å
65H97.7Very high96.9Very high14 Ų1428.3 Ų28.37%0.06515%0.151CC..Hα-helixtrans-64.1-42.1170.6-64.3149.9000111.8M32 R37 S60 A61 P62 Y67 A68 L69 Y91 L92M32-H65 HydrophobicContact CE-CB 4.34Å; R37-H65 PolarHBondContact NH1-CE1 3.39Å; R37-H65 PolarHBondContact NH1-ND1 3.03Å; R37-H65 VanDerWaalsContact NH1-ND1 3.12Å; S60-H65 PolarHBondContact O-CE1 2.87Å; A61-H65 PolarHBondContact O-N 2.99Å; P62-H65 PolarHBondContact O-N 3.42Å; H65-Y67 PolarHBondContact O-N 3.3Å; H65-A68 PolarHBondContact O-N 2.83Å; H65-L69 WeakPolarHBondContact O-CB 3.35Å; H65-L69 WeakPolarHBondContact O-CG 3.42Å; H65-L69 PolarHBondContact O-N 3.25Å; H65-Y91 HydrophobicContact CB-CD1 4.38Å; H65-Y91 HydrophobicContact CB-CE1 3.93Å; H65-Y91 AromaticContact CE1-CD1 3.34Å; H65-Y91 WeakPolarHBondContact CE1-CD1 3.5Å; H65-Y91 AromaticContact CE1-CE1 3.96Å; H65-Y91 AromaticContact CG-CD1 3.77Å; H65-Y91 AromaticContact CG-CE1 3.77Å; H65-Y91 AromaticContact ND1-CD1 3.13Å; H65-Y91 WeakPolarHBondContact ND1-CD1 3.49Å; H65-Y91 AromaticContact ND1-CE1 3.26Å; H65-Y91 VanDerWaalsContact ND1-CE1 3.26Å; H65-Y91 WeakPolarHBondContact ND1-CE1 3.37Å; H65-L92 HydrophobicContact CB-CD1 4.25Å
66A97.8Very high97.1Very high0 Ų024.5 Ų24.50%014%0.137CC..Hα-helixtrans-58.9-45.8174.600000111.7V22 I23 M32 P62 H63 A68 L69 E70V22-A66 HydrophobicContact CG1-CB 3.84Å; I23-A66 HydrophobicContact CD1-CB 4.28Å; I23-A66 HydrophobicContact CG1-CB 3.59Å; M32-A66 HydrophobicContact CE-CB 4.26Å; M32-A66 HydrophobicContact SD-CB 3.84Å; P62-A66 PolarHBondContact O-N 3.41Å; H63-A66 WeakPolarHBondContact O-CB 3.14Å; H63-A66 PolarHBondContact O-N 3.12Å; A66-A68 PolarHBondContact O-N 3.28Å; A66-L69 PolarHBondContact O-N 2.89Å; A66-E70 WeakPolarHBondContact O-CB 3.28Å; A66-E70 VanDerWaalsContact O-CG 3.28Å; A66-E70 WeakPolarHBondContact O-CG 3.5Å; A66-E70 PolarHBondContact O-N 2.82Å
67Y97Very high97.4Very high74 Ų7426.9 Ų26.929%0.2914%0.135SC..Hα-helixtrans-62.4-41.9176.1-76.1-53.9000112.9V22 H63 M64 H65 E70 A71 M217V22-Y67 HydrophobicContact CG1-CE1 4.4Å; V22-Y67 HydrophobicContact CG1-CE2 4.15Å; H63-Y67 HydrophobicContact CB-CE2 4.39Å; H63-Y67 AromaticContact CD2-CE2 3.94Å; H63-Y67 WeakPolarHBondContact O-CD2 3.16Å; H63-Y67 PolarHBondContact O-N 3.22Å; M64-Y67 HydrophobicContact CE-CD2 4.46Å; M64-Y67 PolarHBondContact O-N 2.79Å; M64-Y67 HydrophobicContact SD-CD2 4.12Å; H65-Y67 PolarHBondContact O-N 3.3Å; Y67-E70 PolarHBondContact O-N 2.84Å; Y67-A71 VanDerWaalsContact O-CB 3.29Å; Y67-A71 WeakPolarHBondContact O-CB 3.44Å; Y67-A71 PolarHBondContact O-N 2.8Å; Y67-M217 HydrophobicContact CD1-SD 4.4Å; Y67-M217 HydrophobicContact CD2-CE 4.13Å; Y67-M217 HydrophobicContact CD2-SD 4.1Å; Y67-M217 HydrophobicContact CE1-SD 4.48Å; Y67-M217 HydrophobicContact CE2-CE 3.76Å; Y67-M217 HydrophobicContact CE2-SD 4.18Å; Y67-M217 HydrophobicContact CG-SD 4.23Å
68A98.3Very high97.6Very high2 Ų231.4 Ų31.42%0.01716%0.164CC..Hα-helixtrans-61.2-47.9176.200000111.5M64 H65 A66 A71 L72 L92M64-A68 WeakPolarHBondContact O-CB 3.35Å; M64-A68 PolarHBondContact O-N 3.4Å; H65-A68 PolarHBondContact O-N 2.83Å; A66-A68 PolarHBondContact O-N 3.28Å; A68-A71 PolarHBondContact O-N 3.48Å; A68-L72 WeakPolarHBondContact O-CB 3.27Å; A68-L72 WeakPolarHBondContact O-CG 3.39Å; A68-L72 PolarHBondContact O-N 2.93Å; A68-L92 HydrophobicContact CB-CD2 4.12Å
69L98.8Very high97.7Very high0 Ų030.4 Ų30.40%016%0.164CC..Hα-helixtrans-64.3-42.4177.6-67.8172.8000111.8V28 M32 H65 A66 A71 L72 K73 L76 L92 C95 M96 M99V28-L69 HydrophobicContact CB-CB 4.45Å; V28-L69 HydrophobicContact CG1-CB 3.72Å; V28-L69 HydrophobicContact CG1-CD1 4.16Å; V28-L69 HydrophobicContact CG2-CB 3.93Å; M32-L69 HydrophobicContact CG-CD1 3.61Å; M32-L69 HydrophobicContact SD-CD1 4Å; H65-L69 WeakPolarHBondContact O-CB 3.35Å; H65-L69 WeakPolarHBondContact O-CG 3.42Å; H65-L69 PolarHBondContact O-N 3.25Å; A66-L69 PolarHBondContact O-N 2.89Å; L69-A71 VanDerWaalsContact C-N 3.34Å; L69-A71 PolarHBondContact O-N 3.36Å; L69-L72 CarbonylContact O-C 3.52Å; L69-L72 PolarHBondContact O-N 3.38Å; L69-K73 WeakPolarHBondContact O-CA 3.27Å; L69-K73 WeakPolarHBondContact O-CB 3.22Å; L69-K73 PolarHBondContact O-N 2.88Å; L69-L76 HydrophobicContact CD2-CD1 3.67Å; L69-L92 HydrophobicContact CD1-CD1 4.22Å; L69-L92 HydrophobicContact CD2-CD1 3.7Å; L69-L92 HydrophobicContact CG-CD1 3.69Å; L69-C95 HydrophobicContact CD1-CB 3.97Å; L69-C95 HydrophobicContact CD2-CB 4.05Å; L69-M96 HydrophobicContact CD2-CG 4.34Å; L69-M99 HydrophobicContact CD2-SD 3.92Å
70E98.3Very high97.8Very high24 Ų2430.5 Ų30.511%0.11217%0.165CC..Hα-helixtrans-62.1-40.4176.1-77.4-69.5172.700112.6S24 S25 V28 A66 Y67 L72 K73S24-E70 PolarHBondContact N-OE1 2.67Å; S24-E70 VanDerWaalsContact OG-CD 3.31Å; S24-E70 PolarHBondContact OG-OE1 2.96Å; S24-E70 PolarHBondContact OG-OE2 3.39Å; S25-E70 PolarHBondContact N-OE1 3.49Å; S25-E70 VanDerWaalsContact OG-CD 3.28Å; S25-E70 PolarHBondContact OG-OE1 3.29Å; S25-E70 PolarHBondContact OG-OE2 2.89Å; V28-E70 HydrophobicContact CG1-CG 4.31Å; V28-E70 HydrophobicContact CG2-CG 4.25Å; A66-E70 WeakPolarHBondContact O-CB 3.28Å; A66-E70 VanDerWaalsContact O-CG 3.28Å; A66-E70 WeakPolarHBondContact O-CG 3.5Å; A66-E70 PolarHBondContact O-N 2.82Å; Y67-E70 PolarHBondContact O-N 2.84Å; E70-L72 VanDerWaalsContact C-N 3.3Å; E70-L72 PolarHBondContact O-N 2.96Å; E70-K73 IonicContact OE2-NZ 4Å; E70-K73 PolarHBondContact OE2-NZ 2.84Å
71A98.2Very high98Very high17 Ų1732.3 Ų32.314%0.1417%0.172CC..Hα-helixtrans-70.3-27.7178.400000112.8Y67 A68 L69 R186 I188Y67-A71 VanDerWaalsContact O-CB 3.29Å; Y67-A71 WeakPolarHBondContact O-CB 3.44Å; Y67-A71 PolarHBondContact O-N 2.8Å; A68-A71 PolarHBondContact O-N 3.48Å; L69-A71 VanDerWaalsContact C-N 3.34Å; L69-A71 PolarHBondContact O-N 3.36Å; A71-R186 VanDerWaalsContact O-CD 3.25Å; A71-R186 WeakPolarHBondContact O-CD 3.2Å; A71-R186 PolarHBondContact O-NH1 3.27Å; A71-I188 HydrophobicContact CB-CD1 3.71Å; A71-I188 HydrophobicContact CB-CG1 3.91Å
72L98.7Very high98.1Very high0 Ų032.2 Ų32.20%017%0.17CC..Hα-helixtrans-103.8-12.8-175.5-67.1176.9000114.6A68 L69 E70 D74 H75 L76 M96 A163 H165 R186 I188A68-L72 WeakPolarHBondContact O-CB 3.27Å; A68-L72 WeakPolarHBondContact O-CG 3.39Å; A68-L72 PolarHBondContact O-N 2.93Å; L69-L72 CarbonylContact O-C 3.52Å; L69-L72 PolarHBondContact O-N 3.38Å; E70-L72 VanDerWaalsContact C-N 3.3Å; E70-L72 PolarHBondContact O-N 2.96Å; L72-D74 PolarHBondContact O-N 2.78Å; L72-H75 CarbonylContact O-C 3.57Å; L72-H75 WeakPolarHBondContact O-CA 3.41Å; L72-H75 WeakPolarHBondContact O-CB 3.38Å; L72-H75 PolarHBondContact O-N 3.27Å; L72-L76 HydrophobicContact CB-CD1 3.91Å; L72-L76 HydrophobicContact CB-CD2 4.34Å; L72-L76 HydrophobicContact CB-CG 3.87Å; L72-L76 WeakPolarHBondContact O-CG 3.49Å; L72-L76 PolarHBondContact O-N 2.98Å; L72-M96 HydrophobicContact CD1-CE 3.86Å; L72-A163 HydrophobicContact CD1-CB 4.47Å; L72-A163 HydrophobicContact CD2-CB 3.99Å; L72-H165 HydrophobicContact CD1-CB 3.96Å; L72-R186 HydrophobicContact CD2-CB 4.17Å; L72-R186 HydrophobicContact CD2-CG 3.78Å; L72-I188 HydrophobicContact CD1-CG1 4.36Å; L72-I188 HydrophobicContact CD2-CB 4.43Å; L72-I188 HydrophobicContact CD2-CG1 3.56Å; L72-I188 HydrophobicContact CG-CG1 3.8Å
73K98.5Very high98.2Very high50 Ų5032.1 Ų32.122%0.21717%0.17CC..THydrogen-bonded Turntrans-50.3-33.8-170.468.8-171.4174.2-166.10115.3I27 V28 L69 E70 H75 L76 M99I27-K73 HydrophobicContact CG2-CB 4.31Å; I27-K73 HydrophobicContact CG2-CD 4.38Å; V28-K73 HydrophobicContact CG2-CB 4.15Å; V28-K73 HydrophobicContact CG2-CD 4.37Å; L69-K73 WeakPolarHBondContact O-CA 3.27Å; L69-K73 WeakPolarHBondContact O-CB 3.22Å; L69-K73 PolarHBondContact O-N 2.88Å; E70-K73 IonicContact OE2-NZ 4Å; E70-K73 PolarHBondContact OE2-NZ 2.84Å; K73-H75 PolarHBondContact O-N 2.97Å; K73-L76 PolarHBondContact O-N 2.87Å; K73-M99 HydrophobicContact CB-CE 4.04Å
74D98.4Very high98.3Very high89 Ų8930.6 Ų30.648%0.47616%0.163SC..THydrogen-bonded Turntrans-73.8-11.1179.9-62.1-40.6000113.5L72 K77L72-D74 PolarHBondContact O-N 2.78Å; D74-K77 WeakPolarHBondContact O-CD 3.09Å; D74-K77 WeakPolarHBondContact O-CE 3.4Å; D74-K77 PolarHBondContact O-NZ 3.36Å
75H98.8Very high98.4Very high32 Ų3229.9 Ų29.915%0.14816%0.16CC..THydrogen-bonded Turntrans-112.9-17.1176.7-53.477.8000111.7L72 K73 K77 A80 A163 G184L72-H75 CarbonylContact O-C 3.57Å; L72-H75 WeakPolarHBondContact O-CA 3.41Å; L72-H75 WeakPolarHBondContact O-CB 3.38Å; L72-H75 PolarHBondContact O-N 3.27Å; K73-H75 PolarHBondContact O-N 2.97Å; H75-K77 VanDerWaalsContact C-N 3.3Å; H75-K77 PolarHBondContact O-N 3.3Å; H75-K77 VanDerWaalsContact O-N 3.16Å; H75-A80 VanDerWaalsContact O-CB 3.24Å; H75-A80 WeakPolarHBondContact O-CB 3.41Å; H75-A163 HydrophobicContact CB-CB 3.93Å; H75-G184 PolarHBondContact CD2-O 2.63Å; H75-G184 PolarHBondContact NE2-O 2.78Å
76L98.7Very high98.5Very high6 Ų630.6 Ų30.63%0.03117%0.17CC..SBendtrans-86.169.1171.3-56.9-177.8000110L69 L72 K73 V82 M96 M99 A163L69-L76 HydrophobicContact CD2-CD1 3.67Å; L72-L76 HydrophobicContact CB-CD1 3.91Å; L72-L76 HydrophobicContact CB-CD2 4.34Å; L72-L76 HydrophobicContact CB-CG 3.87Å; L72-L76 WeakPolarHBondContact O-CG 3.49Å; L72-L76 PolarHBondContact O-N 2.98Å; K73-L76 PolarHBondContact O-N 2.87Å; L76-V82 HydrophobicContact CD2-CB 4.17Å; L76-V82 HydrophobicContact CD2-CG1 3.68Å; L76-V82 HydrophobicContact CD2-CG2 4.29Å; L76-M96 HydrophobicContact CD1-CG 4.04Å; L76-M96 HydrophobicContact CD2-CB 4.46Å; L76-M96 HydrophobicContact CD2-CG 4.02Å; L76-M99 HydrophobicContact CB-CB 3.83Å; L76-M99 HydrophobicContact CB-CE 3.8Å; L76-M99 HydrophobicContact CB-SD 3.99Å; L76-M99 HydrophobicContact CD1-CE 4.1Å; L76-M99 HydrophobicContact CD1-SD 3.57Å; L76-M99 VanDerWaalsContact CD1-SD 3.57Å; L76-M99 HydrophobicContact CG-SD 4.43Å; L76-A163 HydrophobicContact CD2-CB 3.98Å
77K98.2Very high98.5Very high116 Ų11631 Ų3150%0.50417%0.173SC..  trans-114.5157.3-177.7-72.1173.8174.4151.60111.4D74 H75 G79 A80 M99 V100D74-K77 WeakPolarHBondContact O-CD 3.09Å; D74-K77 WeakPolarHBondContact O-CE 3.4Å; D74-K77 PolarHBondContact O-NZ 3.36Å; H75-K77 VanDerWaalsContact C-N 3.3Å; H75-K77 PolarHBondContact O-N 3.3Å; H75-K77 VanDerWaalsContact O-N 3.16Å; K77-G79 PolarHBondContact O-N 3.49Å; K77-A80 WeakPolarHBondContact O-CB 3.27Å; K77-A80 PolarHBondContact O-N 3.09Å; K77-M99 CarbonylContact C-O 3.55Å; K77-V100 WeakPolarHBondContact O-CA 3.31Å
78P98.4Very high98.5Very high105 Ų10527.8 Ų27.868%0.68216%0.163SC*.THydrogen-bonded Turntrans-47.4124.9172.9-30.837000112.5V100P78-V100 CarbonylContact C-O 3.59Å; P78-V100 VanDerWaalsContact CA-O 3.23Å; P78-V100 WeakPolarHBondContact CA-O 3.49Å
79G98.3Very high98.5Very high32 Ų3227.8 Ų27.833%0.3316%0.163SC..THydrogen-bonded Turntrans90.8-6.3-177.400000116.1K77 V100 T103K77-G79 PolarHBondContact O-N 3.49Å; G79-V100 PolarHBondContact N-O 3.18Å; G79-T103 WeakPolarHBondContact CA-O 3.11Å; G79-T103 WeakPolarHBondContact CA-OG1 3.47Å; G79-T103 PolarHBondContact N-OG1 3.43Å; G79-T103 VanDerWaalsContact N-OG1 3.14Å
80A98.8Very high98.5Very high7 Ų727.8 Ų27.86%0.05816%0.163CC..  trans-72.5150.1178.500000112.3H75 K77 V82 V100 G104 V105 D162H75-A80 VanDerWaalsContact O-CB 3.24Å; H75-A80 WeakPolarHBondContact O-CB 3.41Å; K77-A80 WeakPolarHBondContact O-CB 3.27Å; K77-A80 PolarHBondContact O-N 3.09Å; A80-V82 HydrophobicContact CB-CG1 4.18Å; A80-V100 HydrophobicContact CB-CB 4.38Å; A80-V100 HydrophobicContact CB-CG1 3.87Å; A80-G104 CarbonylContact O-C 3.56Å; A80-G104 VanDerWaalsContact O-CA 3.22Å; A80-G104 WeakPolarHBondContact O-CA 3.47Å; A80-V105 PolarHBondContact O-N 3.26Å; A80-D162 WeakPolarHBondContact CA-OD2 3.39Å; A80-D162 HydrophobicContact CB-CB 4.01Å
81H98.8Very high98.5Very high57 Ų5726.7 Ų26.726%0.26416%0.158SC..EExtended strand (participates in β ladder)trans-104.5124.9171.1-76.9-144.6000108.5V105 D158 Y161 D162H81-V105 CarbonylContact C-O 3.56Å; H81-V105 WeakPolarHBondContact CA-O 3.3Å; H81-D158 PolarHBondContact ND1-O 3.39Å; H81-Y161 HydrophobicContact CB-CD1 4.2Å; H81-Y161 CarbonylContact O-C 3.58Å; H81-Y161 WeakPolarHBondContact O-CA 3.36Å; H81-D162 PolarHBondContact N-OD2 3.19Å; H81-D162 PolarHBondContact O-N 3.07Å
82V98.9Very high98.6Very high0 Ų026.1 Ų26.10%015%0.152CC..EExtended strand (participates in β ladder)trans-137.6146.1-172.3-52.70000111.9L76 A80 M96 V100 V105 A106 V107 A163L76-V82 HydrophobicContact CD2-CB 4.17Å; L76-V82 HydrophobicContact CD2-CG1 3.68Å; L76-V82 HydrophobicContact CD2-CG2 4.29Å; A80-V82 HydrophobicContact CB-CG1 4.18Å; V82-M96 HydrophobicContact CG2-CB 3.93Å; V82-M96 HydrophobicContact CG2-CG 4.5Å; V82-M96 HydrophobicContact CG2-SD 4.26Å; V82-V100 HydrophobicContact CG1-CG1 3.85Å; V82-V100 HydrophobicContact CG2-CG1 4Å; V82-V105 PolarHBondContact N-O 3.35Å; V82-A106 HydrophobicContact CG2-CB 3.57Å; V82-A106 WeakPolarHBondContact O-CA 3.5Å; V82-V107 PolarHBondContact O-N 2.86Å; V82-A163 CarbonylContact C-O 3.45Å; V82-A163 VanDerWaalsContact CA-O 3.24Å; V82-A163 WeakPolarHBondContact CA-O 3.39Å; V82-A163 HydrophobicContact CB-CB 4.2Å; V82-A163 HydrophobicContact CG1-CB 3.76Å
83L98.9Very high98.6Very high0 Ų026.1 Ų26.10%015%0.152CC..EExtended strand (participates in β ladder)trans-118.3133.8-179.7-17866000110.4V85 V107 I109 W155 Y161 A163 I164 H165 L177L83-V85 HydrophobicContact CD2-CG2 3.7Å; L83-V85 HydrophobicContact CG-CG2 3.84Å; L83-V107 CarbonylContact C-O 3.55Å; L83-V107 WeakPolarHBondContact CA-O 3.42Å; L83-V107 HydrophobicContact CD1-CB 4.08Å; L83-V107 HydrophobicContact CD1-CG1 4.17Å; L83-I109 HydrophobicContact CD1-CG2 3.9Å; L83-W155 HydrophobicContact CD1-CB 3.92Å; L83-Y161 HydrophobicContact CB-CD1 3.91Å; L83-Y161 HydrophobicContact CB-CD2 3.93Å; L83-Y161 HydrophobicContact CB-CE1 3.86Å; L83-Y161 HydrophobicContact CB-CE2 3.89Å; L83-Y161 HydrophobicContact CB-CG 3.93Å; L83-Y161 HydrophobicContact CD1-CE2 4.48Å; L83-Y161 HydrophobicContact CD2-CD2 4.2Å; L83-Y161 HydrophobicContact CD2-CE2 3.82Å; L83-Y161 HydrophobicContact CG-CE2 4.28Å; L83-A163 PolarHBondContact N-O 3.01Å; L83-I164 HydrophobicContact CB-CG1 4.15Å; L83-I164 HydrophobicContact CB-CG2 4.36Å; L83-I164 HydrophobicContact CD2-CG2 4.25Å; L83-I164 CarbonylContact O-C 3.57Å; L83-I164 WeakPolarHBondContact O-CA 3.43Å; L83-H165 PolarHBondContact O-N 3.48Å; L83-L177 HydrophobicContact CD2-CD2 4.04Å
84D98.9Very high98.6Very high3 Ų323.8 Ų23.82%0.01614%0.142CC..EExtended strand (participates in β ladder)trans-117.699173.4-176.221.9000109.1T93 M96 V107 G108 I109 H165D84-T93 HydrophobicContact CB-CG2 4.47Å; D84-T93 PolarHBondContact OD2-N 3.3Å; D84-T93 PolarHBondContact OD2-OG1 3.11Å; D84-M96 HydrophobicContact CB-SD 4.08Å; D84-V107 PolarHBondContact N-O 3.4Å; D84-G108 WeakPolarHBondContact O-CA 3.39Å; D84-I109 PolarHBondContact O-N 3.14Å; D84-H165 IonicContact OD1-CE1 3.05Å; D84-H165 IonicContact OD1-CG 2.71Å; D84-H165 IonicContact OD1-ND1 3.52Å; D84-H165 PolarHBondContact OD1-ND1 3.24Å
85V98.8Very high98.6Very high0 Ų019.5 Ų19.50%012%0.119CC..EExtended strand (participates in β ladder)trans-83.1127.7-178.31770000110.3L83 I109 G151 I164 H165 V166 G167 L177 L224L83-V85 HydrophobicContact CD2-CG2 3.7Å; L83-V85 HydrophobicContact CG-CG2 3.84Å; V85-I109 HydrophobicContact CB-CG2 4.22Å; V85-I109 HydrophobicContact CG1-CG2 4.39Å; V85-I109 HydrophobicContact CG2-CG2 3.96Å; V85-G151 WeakPolarHBondContact CG1-O 3.17Å; V85-I164 HydrophobicContact CG2-CG2 4.41Å; V85-H165 PolarHBondContact N-O 3.24Å; V85-V166 HydrophobicContact CB-CB 4.39Å; V85-V166 HydrophobicContact CB-CG1 4.18Å; V85-V166 HydrophobicContact CB-CG2 4.23Å; V85-V166 HydrophobicContact CG1-CG1 4.06Å; V85-V166 HydrophobicContact CG2-CG2 4.48Å; V85-G167 PolarHBondContact O-N 3.41Å; V85-L177 HydrophobicContact CG2-CD1 4.32Å; V85-L177 HydrophobicContact CG2-CD2 3.93Å; V85-L224 HydrophobicContact CG1-CD1 3.98Å
86G98.1Very high98.6Very high28 Ų2818 Ų1829%0.28911%0.112SC..THydrogen-bonded Turntrans71.649.6-170.600000110.4G88 I109G86-G88 PolarHBondContact O-N 3.05Å; G86-G88 VanDerWaalsContact O-N 3.15Å; G86-I109 WeakPolarHBondContact CA-O 3.33Å; G86-I109 PolarHBondContact N-O 3.08Å
87S98.3Very high98.6Very high8 Ų817.8 Ų17.86%0.05611%0.111CC..  trans-62.5-20.2-174.654.30000113.4S89 G90 T93 I109S87-S89 PolarHBondContact O-N 2.97Å; S87-G90 PolarHBondContact O-N 3.26Å; S87-T93 WeakPolarHBondContact CB-OG1 3.46Å; S87-I109 PolarHBondContact N-O 2.66Å; S87-I109 VanDerWaalsContact N-O 3.09Å; S87-I109 PolarHBondContact OG-N 3.45Å
88G97.8Very high98.6Very high7 Ų713.8 Ų13.87%0.07210%0.095CC..THydrogen-bonded Turntrans56.7-109171.800000112.5G86 G90 E110 S119G86-G88 PolarHBondContact O-N 3.05Å; G86-G88 VanDerWaalsContact O-N 3.15Å; G88-G90 VanDerWaalsContact C-N 3.29Å; G88-G90 PolarHBondContact O-N 3.36Å; G88-E110 WeakPolarHBondContact CA-OE2 3.48Å; G88-E110 PolarHBondContact N-OE2 3.23Å; G88-S119 WeakPolarHBondContact O-CB 3.45Å
89S98.2Very high98.6Very high3 Ų39.3 Ų9.32%0.0217%0.065CC..THydrogen-bonded Turntrans-77.8-8.8178.9640000114.9F40 I59 S87 S119 N122F40-S89 WeakPolarHBondContact CD1-O 3.48Å; F40-S89 WeakPolarHBondContact O-CB 3.17Å; F40-S89 PolarHBondContact O-OG 3.26Å; I59-S89 WeakPolarHBondContact CD1-OG 3.06Å; I59-S89 WeakPolarHBondContact CG1-OG 3.4Å; S87-S89 PolarHBondContact O-N 2.97Å; S89-S119 VanDerWaalsContact C-CB 3.49Å; S89-S119 WeakPolarHBondContact O-CA 3.36Å; S89-S119 WeakPolarHBondContact O-CB 3.24Å; S89-N122 PolarHBondContact O-ND2 3.47Å; S89-N122 VanDerWaalsContact O-ND2 3.12Å
90G98.6Very high98.7Very high0 Ų07.8 Ų7.80%05%0.049CC..SBendtrans84.22.5-17600000114.8S87 G88 A94S87-G90 PolarHBondContact O-N 3.26Å; G88-G90 VanDerWaalsContact C-N 3.29Å; G88-G90 PolarHBondContact O-N 3.36Å; G90-A94 WeakPolarHBondContact O-CB 3.47Å; G90-A94 PolarHBondContact O-N 2.99Å
91Y98.8Very high98.6Very high1 Ų17.9 Ų7.90%0.0045%0.051CC..Hα-helixtrans-60.8-51.7-175.6174.8-94.2000113M32 V35 R37 F40 I59 H65 A94 C95M32-Y91 WeakPolarHBondContact CE-OH 3.5Å; V35-Y91 HydrophobicContact CB-CE2 4.16Å; V35-Y91 HydrophobicContact CG1-CD2 3.81Å; V35-Y91 HydrophobicContact CG1-CE2 3.72Å; V35-Y91 WeakPolarHBondContact O-CE2 3.45Å; R37-Y91 HydrophobicContact CB-CD2 4.27Å; R37-Y91 HydrophobicContact CB-CE2 3.77Å; R37-Y91 HydrophobicContact CG-CD2 4.36Å; R37-Y91 HydrophobicContact CG-CE2 4.21Å; F40-Y91 HydrophobicContact CB-CD2 4.14Å; F40-Y91 HydrophobicContact CB-CG 4.48Å; F40-Y91 VanDerWaalsContact CD1-CA 3.45Å; F40-Y91 AromaticContact CD2-CD2 3.83Å; F40-Y91 HydrophobicContact CD2-CD2 3.83Å; F40-Y91 HydrophobicContact CE2-CD2 4.37Å; F40-Y91 AromaticContact CG-CD2 3.93Å; F40-Y91 HydrophobicContact CG-CD2 3.93Å; F40-Y91 HydrophobicContact CG-CG 4.42Å; I59-Y91 HydrophobicContact CD1-CG 4.3Å; H65-Y91 HydrophobicContact CB-CD1 4.38Å; H65-Y91 HydrophobicContact CB-CE1 3.93Å; H65-Y91 AromaticContact CE1-CD1 3.34Å; H65-Y91 WeakPolarHBondContact CE1-CD1 3.5Å; H65-Y91 AromaticContact CE1-CE1 3.96Å; H65-Y91 AromaticContact CG-CD1 3.77Å; H65-Y91 AromaticContact CG-CE1 3.77Å; H65-Y91 AromaticContact ND1-CD1 3.13Å; H65-Y91 WeakPolarHBondContact ND1-CD1 3.49Å; H65-Y91 AromaticContact ND1-CE1 3.26Å; H65-Y91 VanDerWaalsContact ND1-CE1 3.26Å; H65-Y91 WeakPolarHBondContact ND1-CE1 3.37Å; Y91-A94 PolarHBondContact O-N 3.5Å; Y91-C95 PolarHBondContact O-N 3.47Å; Y91-C95 VanDerWaalsContact O-N 3.09Å
92L98.8Very high98.6Very high4 Ų48.4 Ų8.42%0.0216%0.059CC..Hα-helixtrans-70.8-38.4-176.4-175.165.1000110.8H65 A68 L69 A94 C95 M96 H165H65-L92 HydrophobicContact CB-CD1 4.25Å; A68-L92 HydrophobicContact CB-CD2 4.12Å; L69-L92 HydrophobicContact CD1-CD1 4.22Å; L69-L92 HydrophobicContact CD2-CD1 3.7Å; L69-L92 HydrophobicContact CG-CD1 3.69Å; L92-A94 VanDerWaalsContact C-N 3.29Å; L92-A94 PolarHBondContact O-N 3.45Å; L92-C95 WeakPolarHBondContact O-CB 3.47Å; L92-C95 PolarHBondContact O-N 3.24Å; L92-M96 HydrophobicContact CD1-CE 4.23Å; L92-M96 HydrophobicContact CD2-CE 3.72Å; L92-M96 HydrophobicContact CG-CE 3.69Å; L92-M96 HydrophobicContact CG-SD 4.47Å; L92-M96 WeakPolarHBondContact O-CG 3.43Å; L92-M96 PolarHBondContact O-N 3.4Å; L92-H165 HydrophobicContact CD2-CB 4.4Å; L92-H165 WeakPolarHBondContact CD2-CE1 3.3Å; L92-H165 VanDerWaalsContact CD2-ND1 3.29Å; L92-H165 WeakPolarHBondContact CD2-ND1 3.41Å
93T98.9Very high98.6Very high1 Ų113.3 Ų13.31%0.0069%0.089CC..Hα-helixtrans-57.1-41.8171.9-36.90000111.8D84 S87 M96 A97 A106 G108 L144 L146D84-T93 HydrophobicContact CB-CG2 4.47Å; D84-T93 PolarHBondContact OD2-N 3.3Å; D84-T93 PolarHBondContact OD2-OG1 3.11Å; S87-T93 WeakPolarHBondContact CB-OG1 3.46Å; T93-M96 PolarHBondContact O-N 3.38Å; T93-A97 WeakPolarHBondContact O-CB 3.33Å; T93-A97 PolarHBondContact O-N 2.85Å; T93-A106 HydrophobicContact CG2-CB 4.24Å; T93-G108 VanDerWaalsContact CG2-N 3.28Å; T93-L144 HydrophobicContact CG2-CD1 3.85Å; T93-L144 WeakPolarHBondContact O-CD1 3.49Å; T93-L146 HydrophobicContact CG2-CD2 4.19Å
94A98.8Very high98.6Very high0 Ų013.3 Ų13.30%09%0.09CC..Hα-helixtrans-63.4-43.5175.300000112.5V35 F40 G90 Y91 L92 M96 A97 L98 W126 L144V35-A94 HydrophobicContact CG1-CB 4.14Å; F40-A94 HydrophobicContact CE1-CB 4.04Å; F40-A94 HydrophobicContact CZ-CB 3.87Å; G90-A94 WeakPolarHBondContact O-CB 3.47Å; G90-A94 PolarHBondContact O-N 2.99Å; Y91-A94 PolarHBondContact O-N 3.5Å; L92-A94 VanDerWaalsContact C-N 3.29Å; L92-A94 PolarHBondContact O-N 3.45Å; A94-M96 VanDerWaalsContact C-N 3.35Å; A94-M96 PolarHBondContact O-N 2.79Å; A94-A97 PolarHBondContact O-N 3.49Å; A94-L98 PolarHBondContact O-N 3.47Å; A94-L98 VanDerWaalsContact O-N 3.14Å; A94-W126 HydrophobicContact CB-CE3 4.28Å; A94-W126 HydrophobicContact CB-CH2 4.37Å; A94-W126 HydrophobicContact CB-CZ3 3.97Å; A94-L144 HydrophobicContact CB-CD1 4.5Å
95C98.9Very high98.6Very high0 Ų014.1 Ų14.10%010%0.095CC..Hα-helixtrans-58.9-46.4172.6-71.20000111.7T31 L69 Y91 L92 L98 M99T31-C95 HydrophobicContact CG2-CB 3.73Å; T31-C95 WeakPolarHBondContact CG2-O 3.3Å; L69-C95 HydrophobicContact CD1-CB 3.97Å; L69-C95 HydrophobicContact CD2-CB 4.05Å; Y91-C95 PolarHBondContact O-N 3.47Å; Y91-C95 VanDerWaalsContact O-N 3.09Å; L92-C95 WeakPolarHBondContact O-CB 3.47Å; L92-C95 PolarHBondContact O-N 3.24Å; C95-L98 PolarHBondContact O-N 3.06Å; C95-M99 WeakPolarHBondContact O-CG 3.39Å; C95-M99 PolarHBondContact O-N 2.85Å
96M98.9Very high98.6Very high1 Ų114.2 Ų14.21%0.00510%0.095CC..Hα-helixtrans-61.7-43.5177.9-72.8177.8-177.500111.7L69 L72 L76 V82 D84 L92 T93 A94 L98 M99 V100 A106 H165L69-M96 HydrophobicContact CD2-CG 4.34Å; L72-M96 HydrophobicContact CD1-CE 3.86Å; L76-M96 HydrophobicContact CD1-CG 4.04Å; L76-M96 HydrophobicContact CD2-CB 4.46Å; L76-M96 HydrophobicContact CD2-CG 4.02Å; V82-M96 HydrophobicContact CG2-CB 3.93Å; V82-M96 HydrophobicContact CG2-CG 4.5Å; V82-M96 HydrophobicContact CG2-SD 4.26Å; D84-M96 HydrophobicContact CB-SD 4.08Å; L92-M96 HydrophobicContact CD1-CE 4.23Å; L92-M96 HydrophobicContact CD2-CE 3.72Å; L92-M96 HydrophobicContact CG-CE 3.69Å; L92-M96 HydrophobicContact CG-SD 4.47Å; L92-M96 WeakPolarHBondContact O-CG 3.43Å; L92-M96 PolarHBondContact O-N 3.4Å; T93-M96 PolarHBondContact O-N 3.38Å; A94-M96 VanDerWaalsContact C-N 3.35Å; A94-M96 PolarHBondContact O-N 2.79Å; M96-L98 VanDerWaalsContact C-N 3.34Å; M96-L98 PolarHBondContact O-N 2.93Å; M96-M99 PolarHBondContact O-N 3.33Å; M96-V100 WeakPolarHBondContact O-CG1 3.46Å; M96-V100 PolarHBondContact O-N 3.44Å; M96-A106 HydrophobicContact CB-CB 4.03Å; M96-H165 HydrophobicContact CE-CB 3.49Å; M96-H165 VanDerWaalsContact CE-CB 3.49Å
97A98.8Very high98.6Very high0 Ų012.9 Ų12.90%08%0.082CC..Hα-helixtrans-59.5-41.7177.800000112.6T93 A94 M99 V100 G101 A106 I138 L144T93-A97 WeakPolarHBondContact O-CB 3.33Å; T93-A97 PolarHBondContact O-N 2.85Å; A94-A97 PolarHBondContact O-N 3.49Å; A97-M99 VanDerWaalsContact C-N 3.29Å; A97-M99 PolarHBondContact O-N 2.99Å; A97-V100 PolarHBondContact O-N 3.1Å; A97-G101 PolarHBondContact O-N 2.97Å; A97-A106 HydrophobicContact CB-CB 3.9Å; A97-I138 HydrophobicContact CB-CD1 3.81Å; A97-L144 HydrophobicContact CB-CB 3.92Å; A97-L144 HydrophobicContact CB-CD1 3.44Å; A97-L144 VanDerWaalsContact CB-CD1 3.44Å; A97-L144 HydrophobicContact CB-CG 4.27Å
98L98.5Very high98.6Very high33 Ų3312.5 Ų12.517%0.1738%0.079CC..Hα-helixtrans-61.3-37.8173.8-73.3-176.6000112.6T31 V35 A94 C95 M96 W126 I138T31-L98 HydrophobicContact CG2-CB 4.49Å; V35-L98 HydrophobicContact CG2-CD1 3.5Å; V35-L98 HydrophobicContact CG2-CG 4.4Å; A94-L98 PolarHBondContact O-N 3.47Å; A94-L98 VanDerWaalsContact O-N 3.14Å; C95-L98 PolarHBondContact O-N 3.06Å; M96-L98 VanDerWaalsContact C-N 3.34Å; M96-L98 PolarHBondContact O-N 2.93Å; L98-W126 HydrophobicContact CD1-CH2 4.16Å; L98-W126 HydrophobicContact CD1-CZ2 3.9Å; L98-W126 HydrophobicContact CD2-CH2 3.87Å; L98-W126 HydrophobicContact CD2-CZ2 4.16Å; L98-W126 HydrophobicContact CG-CH2 3.87Å; L98-W126 HydrophobicContact CG-CZ2 4.13Å; L98-I138 HydrophobicContact CD2-CD1 3.89Å; L98-I138 HydrophobicContact CG-CD1 4.42Å
99M98.7Very high98.7Very high11 Ų1112.2 Ų12.25%0.0548%0.076CC..Hα-helixtrans-74.8-36.9-178.4-67.3-178.777.700112.6I27 T31 L69 K73 L76 K77 C95 M96 A97I27-M99 HydrophobicContact CG1-CE 3.85Å; I27-M99 HydrophobicContact CG2-CE 4.36Å; T31-M99 HydrophobicContact CG2-CG 3.76Å; T31-M99 HydrophobicContact CG2-SD 4.04Å; T31-M99 VanDerWaalsContact OG1-CG 3.27Å; T31-M99 WeakPolarHBondContact OG1-CG 3.33Å; L69-M99 HydrophobicContact CD2-SD 3.92Å; K73-M99 HydrophobicContact CB-CE 4.04Å; L76-M99 HydrophobicContact CB-CB 3.83Å; L76-M99 HydrophobicContact CB-CE 3.8Å; L76-M99 HydrophobicContact CB-SD 3.99Å; L76-M99 HydrophobicContact CD1-CE 4.1Å; L76-M99 HydrophobicContact CD1-SD 3.57Å; L76-M99 VanDerWaalsContact CD1-SD 3.57Å; L76-M99 HydrophobicContact CG-SD 4.43Å; K77-M99 CarbonylContact C-O 3.55Å; C95-M99 WeakPolarHBondContact O-CG 3.39Å; C95-M99 PolarHBondContact O-N 2.85Å; M96-M99 PolarHBondContact O-N 3.33Å; A97-M99 VanDerWaalsContact C-N 3.29Å; A97-M99 PolarHBondContact O-N 2.99Å
100V98.7Very high98.7Very high0 Ų012.7 Ų12.70%08%0.077CC..Hα-helixtrans-83.1-15.7177.1-510000113.5K77 P78 G79 A80 V82 M96 A97 G104 A106K77-V100 WeakPolarHBondContact O-CA 3.31Å; P78-V100 CarbonylContact C-O 3.59Å; P78-V100 VanDerWaalsContact CA-O 3.23Å; P78-V100 WeakPolarHBondContact CA-O 3.49Å; G79-V100 PolarHBondContact N-O 3.18Å; A80-V100 HydrophobicContact CB-CB 4.38Å; A80-V100 HydrophobicContact CB-CG1 3.87Å; V82-V100 HydrophobicContact CG1-CG1 3.85Å; V82-V100 HydrophobicContact CG2-CG1 4Å; M96-V100 WeakPolarHBondContact O-CG1 3.46Å; M96-V100 PolarHBondContact O-N 3.44Å; A97-V100 PolarHBondContact O-N 3.1Å; V100-G104 WeakPolarHBondContact O-CA 3.36Å; V100-G104 PolarHBondContact O-N 3.02Å; V100-A106 HydrophobicContact CG2-CB 4.43Å
101G98.3Very high98.6Very high8 Ų814.3 Ų14.38%0.0829%0.085CC..  trans66.6-170.2167.500000115.1A97 T103 G104A97-G101 PolarHBondContact O-N 2.97Å; G101-T103 PolarHBondContact O-N 3.05Å; G101-T103 VanDerWaalsContact O-N 3.15Å; G101-G104 PolarHBondContact O-N 3.23Å; G101-G104 VanDerWaalsContact O-N 3.13Å
102P98Very high98.5Very high69 Ų6914.3 Ų14.345%0.4489%0.085SC..THydrogen-bonded Turntrans-67.7-15.5-172.326.8-35.5000114.2Q143P102-Q143 WeakPolarHBondContact O-CG 3.13Å; P102-Q143 PolarHBondContact O-NE2 3.01Å
103T98.2Very high98.4Very high102 Ų10216.8 Ų16.863%0.62610%0.098SC*.THydrogen-bonded Turntrans-99-9178.156.60000113.3G79 G101G79-T103 WeakPolarHBondContact CA-O 3.11Å; G79-T103 WeakPolarHBondContact CA-OG1 3.47Å; G79-T103 PolarHBondContact N-OG1 3.43Å; G79-T103 VanDerWaalsContact N-OG1 3.14Å; G101-T103 PolarHBondContact O-N 3.05Å; G101-T103 VanDerWaalsContact O-N 3.15Å
104G98.6Very high98.4Very high1 Ų119 Ų191%0.0111%0.109CC..SBendtrans-104.8-178.5177.900000112.3A80 V100 G101 Q143A80-G104 CarbonylContact O-C 3.56Å; A80-G104 VanDerWaalsContact O-CA 3.22Å; A80-G104 WeakPolarHBondContact O-CA 3.47Å; V100-G104 WeakPolarHBondContact O-CA 3.36Å; V100-G104 PolarHBondContact O-N 3.02Å; G101-G104 PolarHBondContact O-N 3.23Å; G101-G104 VanDerWaalsContact O-N 3.13Å; G104-Q143 WeakPolarHBondContact O-CB 3.38Å; G104-Q143 WeakPolarHBondContact O-CG 3.42Å
105V98.8Very high98.4Very high20 Ų2019 Ų1912%0.12111%0.109CC..EExtended strand (participates in β ladder)trans-141.4126.7177.2-176.60000109.4A80 H81 V82 V107 Q143 K145A80-V105 PolarHBondContact O-N 3.26Å; H81-V105 CarbonylContact C-O 3.56Å; H81-V105 WeakPolarHBondContact CA-O 3.3Å; V82-V105 PolarHBondContact N-O 3.35Å; V105-V107 HydrophobicContact CG1-CG2 3.92Å; V105-Q143 CarbonylContact C-O 3.46Å; V105-Q143 WeakPolarHBondContact CA-O 3.42Å; V105-K145 HydrophobicContact CG1-CD 4.14Å; V105-K145 HydrophobicContact CG1-CG 4.35Å
106A98.9Very high98.3Very high1 Ų119.3 Ų19.31%0.00811%0.111CC..EExtended strand (participates in β ladder)trans-109.3123.6167.200000109.4V82 T93 M96 A97 V100 Q143 K145V82-A106 HydrophobicContact CG2-CB 3.57Å; V82-A106 WeakPolarHBondContact O-CA 3.5Å; T93-A106 HydrophobicContact CG2-CB 4.24Å; M96-A106 HydrophobicContact CB-CB 4.03Å; A97-A106 HydrophobicContact CB-CB 3.9Å; V100-A106 HydrophobicContact CG2-CB 4.43Å; A106-Q143 PolarHBondContact N-O 3.49Å; A106-K145 PolarHBondContact O-N 2.92Å
107V98.9Very high98.3Very high1 Ų125.2 Ų25.21%0.00614%0.136CC..EExtended strand (participates in β ladder)trans-109.9120.5177-173.70000108.9V82 L83 D84 V105 K145 V147 W155 D158 Y161V82-V107 PolarHBondContact O-N 2.86Å; L83-V107 CarbonylContact C-O 3.55Å; L83-V107 WeakPolarHBondContact CA-O 3.42Å; L83-V107 HydrophobicContact CD1-CB 4.08Å; L83-V107 HydrophobicContact CD1-CG1 4.17Å; D84-V107 PolarHBondContact N-O 3.4Å; V105-V107 HydrophobicContact CG1-CG2 3.92Å; V107-K145 CarbonylContact C-O 3.5Å; V107-K145 WeakPolarHBondContact CA-O 3.48Å; V107-K145 HydrophobicContact CG1-CB 4.35Å; V107-K145 HydrophobicContact CG2-CB 4.26Å; V107-K145 HydrophobicContact CG2-CD 4.25Å; V107-V147 HydrophobicContact CG1-CG2 3.96Å; V107-W155 HydrophobicContact CG1-CB 4.39Å; V107-W155 HydrophobicContact CG1-CG 4.03Å; V107-D158 HydrophobicContact CG2-CB 3.85Å; V107-Y161 HydrophobicContact CG2-CE1 4.49Å
108G98.9Very high98.3Very high0 Ų027.1 Ų27.10%015%0.145CC..EExtended strand (participates in β ladder)trans-97.7125.1167.200000109.6D84 T93 K145 L146 V147D84-G108 WeakPolarHBondContact O-CA 3.39Å; T93-G108 VanDerWaalsContact CG2-N 3.28Å; G108-K145 PolarHBondContact N-O 3.42Å; G108-L146 WeakPolarHBondContact O-CA 3.27Å; G108-V147 PolarHBondContact O-N 3.15Å
109I98.8Very high98.3Very high1 Ų125.6 Ų25.61%0.00514%0.136CC..EExtended strand (participates in β ladder)trans-113.7131.1176.7-175.4168.8000110.4L83 D84 V85 G86 S87 V147 G154 W155L83-I109 HydrophobicContact CD1-CG2 3.9Å; D84-I109 PolarHBondContact O-N 3.14Å; V85-I109 HydrophobicContact CB-CG2 4.22Å; V85-I109 HydrophobicContact CG1-CG2 4.39Å; V85-I109 HydrophobicContact CG2-CG2 3.96Å; G86-I109 WeakPolarHBondContact CA-O 3.33Å; G86-I109 PolarHBondContact N-O 3.08Å; S87-I109 PolarHBondContact N-O 2.66Å; S87-I109 VanDerWaalsContact N-O 3.09Å; S87-I109 PolarHBondContact OG-N 3.45Å; I109-V147 WeakPolarHBondContact CA-O 3.46Å; I109-V147 HydrophobicContact CB-CG2 3.98Å; I109-V147 HydrophobicContact CG1-CG2 4.09Å; I109-G154 VanDerWaalsContact CD1-O 3.22Å; I109-G154 WeakPolarHBondContact CD1-O 3.33Å; I109-W155 HydrophobicContact CD1-CB 4.48Å; I109-W155 HydrophobicContact CD1-CE3 4.08Å
110E98.5Very high98.3Very high12 Ų1227.6 Ų27.66%0.05615%0.147CC..EExtended strand (participates in β ladder)trans-134.2136.6-178.2177.151.7-114.700110G88 I112 L115 V147 T148 G149G88-E110 WeakPolarHBondContact CA-OE2 3.48Å; G88-E110 PolarHBondContact N-OE2 3.23Å; E110-I112 PolarHBondContact OE1-N 3.35Å; E110-L115 HydrophobicContact CG-CB 3.62Å; E110-L115 HydrophobicContact CG-CD1 4.5Å; E110-V147 PolarHBondContact N-O 3.34Å; E110-T148 CarbonylContact O-C 3.58Å; E110-T148 WeakPolarHBondContact O-CA 3.32Å; E110-G149 CarbonylContact C-O 3.6Å; E110-G149 PolarHBondContact O-N 3.18Å
111H96.9Very high98.3Very high35 Ų3530.2 Ų30.216%0.16217%0.165CC..SBendtrans-87.3-7.3-174.168.5-178000113.7G149 T225 Q230H111-G149 VanDerWaalsContact CA-O 3.26Å; H111-G149 WeakPolarHBondContact CA-O 3.48Å; H111-G149 WeakPolarHBondContact CB-O 3.38Å; H111-G149 PolarHBondContact N-O 3.09Å; H111-T225 PolarHBondContact CE1-O 2.85Å; H111-T225 PolarHBondContact ND1-O 3.44Å; H111-Q230 PolarHBondContact CE1-OE1 2.81Å; H111-Q230 VanDerWaalsContact CE1-OE1 3.3Å; H111-Q230 PolarHBondContact NE2-OE1 2.96Å
112I97.2Very high98.3Very high0 Ų030.3 Ų30.30%016%0.164CC..  trans-111.8110.7178.7-71.1153.9000108.1Y55 E110 E114 L115 T116 K227 Q230 V231Y55-I112 HydrophobicContact CD1-CG2 4.1Å; Y55-I112 HydrophobicContact CD2-CG2 4.31Å; Y55-I112 HydrophobicContact CG-CG2 3.94Å; E110-I112 PolarHBondContact OE1-N 3.35Å; I112-E114 HydrophobicContact CG2-CB 4.08Å; I112-E114 WeakPolarHBondContact CG2-OE2 3.47Å; I112-E114 PolarHBondContact O-N 3.19Å; I112-E114 VanDerWaalsContact O-N 3.16Å; I112-L115 HydrophobicContact CB-CB 4.21Å; I112-L115 HydrophobicContact CB-CD1 4.08Å; I112-L115 HydrophobicContact CB-CG 4.12Å; I112-L115 HydrophobicContact CD1-CD1 3.95Å; I112-L115 HydrophobicContact CG2-CB 4.15Å; I112-L115 HydrophobicContact CG2-CD1 4.21Å; I112-L115 HydrophobicContact CG2-CG 3.83Å; I112-L115 WeakPolarHBondContact O-CA 3.49Å; I112-L115 WeakPolarHBondContact O-CB 3.4Å; I112-L115 PolarHBondContact O-N 2.98Å; I112-T116 PolarHBondContact O-N 3.33Å; I112-T116 PolarHBondContact O-OG1 3.39Å; I112-K227 HydrophobicContact CG1-CB 4.43Å; I112-K227 HydrophobicContact CG1-CD 4.32Å; I112-K227 HydrophobicContact CG1-CG 4.05Å; I112-Q230 HydrophobicContact CD1-CG 4.25Å; I112-V231 HydrophobicContact CD1-CG1 3.98Å; I112-V231 HydrophobicContact CG1-CG1 4.42Å
113D97.3Very high98.3Very high57 Ų5727 Ų2731%0.30514%0.143SC..Hα-helixtrans-54.8-36.3-177.4-173.764000113.4L115 T116 K117 T148D113-L115 VanDerWaalsContact C-N 3.3Å; D113-L115 PolarHBondContact O-N 2.91Å; D113-T116 WeakPolarHBondContact O-CB 3.39Å; D113-T116 PolarHBondContact O-N 3.22Å; D113-K117 WeakPolarHBondContact O-CG 3.01Å; D113-K117 PolarHBondContact O-N 2.76Å; D113-K117 WeakPolarHBondContact OD2-CE 3.3Å; D113-K117 IonicContact OD2-NZ 3.14Å; D113-K117 PolarHBondContact OD2-NZ 3.02Å; D113-T148 HydrophobicContact CB-CG2 4.02Å; D113-T148 PolarHBondContact OD1-OG1 2.8Å; D113-T148 VanDerWaalsContact OD1-OG1 3.05Å
114E97.8Very high98.3Very high47 Ų4727 Ų2722%0.2214%0.136CC..Hα-helixtrans-65.8-33.7178.1-57.687.6161.800112.1Y55 I112 F118 K227Y55-E114 HydrophobicContact CD2-CB 4.38Å; Y55-E114 HydrophobicContact CE1-CB 3.96Å; Y55-E114 HydrophobicContact CE1-CG 4.04Å; Y55-E114 HydrophobicContact CE2-CB 3.58Å; Y55-E114 HydrophobicContact CE2-CG 4.47Å; Y55-E114 VanDerWaalsContact OH-CB 3.28Å; Y55-E114 WeakPolarHBondContact OH-CB 3.37Å; Y55-E114 WeakPolarHBondContact OH-CG 3.25Å; I112-E114 HydrophobicContact CG2-CB 4.08Å; I112-E114 WeakPolarHBondContact CG2-OE2 3.47Å; I112-E114 PolarHBondContact O-N 3.19Å; I112-E114 VanDerWaalsContact O-N 3.16Å; E114-F118 WeakPolarHBondContact O-CB 3.27Å; E114-F118 PolarHBondContact O-N 2.96Å; E114-K227 IonicContact OE1-NZ 3.81Å; E114-K227 PolarHBondContact OE1-NZ 2.98Å; E114-K227 VanDerWaalsContact OE1-NZ 3.08Å; E114-K227 IonicContact OE2-NZ 3.8Å; E114-K227 PolarHBondContact OE2-NZ 3.1Å
115L97.9Very high98.3Very high1 Ų130.1 Ų30.11%0.00515%0.152CC..Hα-helixtrans-75.9-36.2172.6-69.8-179.1000111.3I53 Y55 A57 E110 I112 D113 K117 F118 S119I53-L115 HydrophobicContact CB-CD2 4.39Å; I53-L115 HydrophobicContact CD1-CD1 4.43Å; I53-L115 HydrophobicContact CD1-CD2 4Å; I53-L115 HydrophobicContact CG1-CD2 3.96Å; Y55-L115 HydrophobicContact CD2-CD2 3.74Å; Y55-L115 HydrophobicContact CD2-CG 3.9Å; Y55-L115 HydrophobicContact CE2-CD2 4.46Å; Y55-L115 HydrophobicContact CG-CG 4.45Å; A57-L115 HydrophobicContact CB-CD1 3.54Å; E110-L115 HydrophobicContact CG-CB 3.62Å; E110-L115 HydrophobicContact CG-CD1 4.5Å; I112-L115 HydrophobicContact CB-CB 4.21Å; I112-L115 HydrophobicContact CB-CD1 4.08Å; I112-L115 HydrophobicContact CB-CG 4.12Å; I112-L115 HydrophobicContact CD1-CD1 3.95Å; I112-L115 HydrophobicContact CG2-CB 4.15Å; I112-L115 HydrophobicContact CG2-CD1 4.21Å; I112-L115 HydrophobicContact CG2-CG 3.83Å; I112-L115 WeakPolarHBondContact O-CA 3.49Å; I112-L115 WeakPolarHBondContact O-CB 3.4Å; I112-L115 PolarHBondContact O-N 2.98Å; D113-L115 VanDerWaalsContact C-N 3.3Å; D113-L115 PolarHBondContact O-N 2.91Å; L115-K117 PolarHBondContact O-N 2.91Å; L115-F118 WeakPolarHBondContact O-CB 3.46Å; L115-F118 PolarHBondContact O-N 2.79Å; L115-S119 WeakPolarHBondContact O-CB 3.37Å; L115-S119 PolarHBondContact O-N 3.03Å
116T98.6Very high98.3Very high6 Ų629.1 Ų29.14%0.03715%0.146CC..Hα-helixtrans-58.6-48.4170.9-51.80000110.7I112 D113 F118 S119 L120 T148I112-T116 PolarHBondContact O-N 3.33Å; I112-T116 PolarHBondContact O-OG1 3.39Å; D113-T116 WeakPolarHBondContact O-CB 3.39Å; D113-T116 PolarHBondContact O-N 3.22Å; T116-F118 VanDerWaalsContact C-N 3.35Å; T116-F118 PolarHBondContact O-N 3.28Å; T116-S119 PolarHBondContact O-N 2.82Å; T116-S119 VanDerWaalsContact O-N 3.13Å; T116-S119 PolarHBondContact O-OG 3.01Å; T116-L120 HydrophobicContact CG2-CD1 4.44Å; T116-L120 WeakPolarHBondContact O-CG 3.45Å; T116-L120 PolarHBondContact O-N 3.28Å; T116-T148 VanDerWaalsContact CB-OG1 3.24Å; T116-T148 WeakPolarHBondContact CB-OG1 3.26Å; T116-T148 WeakPolarHBondContact CG2-OG1 3.39Å; T116-T148 PolarHBondContact OG1-OG1 3.08Å
117K98.6Very high98.2Very high124 Ų12430.5 Ų30.554%0.53915%0.152SC..Hα-helixtrans-59.7-42.9175.1-73.8166.1174.6159.50112.5D113 L115 S119 L120 S121D113-K117 WeakPolarHBondContact O-CG 3.01Å; D113-K117 PolarHBondContact O-N 2.76Å; D113-K117 WeakPolarHBondContact OD2-CE 3.3Å; D113-K117 IonicContact OD2-NZ 3.14Å; D113-K117 PolarHBondContact OD2-NZ 3.02Å; L115-K117 PolarHBondContact O-N 2.91Å; K117-S119 VanDerWaalsContact C-N 3.33Å; K117-S119 PolarHBondContact O-N 2.94Å; K117-L120 PolarHBondContact O-N 3.28Å; K117-S121 PolarHBondContact O-N 3.37Å; K117-S121 VanDerWaalsContact O-N 3.09Å
118F98.4Very high98.1Very high41 Ų4135.9 Ų35.918%0.1818%0.18CC..Hα-helixtrans-59.4-44.1173.8174.5-115.3000111.6K42 I53 E114 L115 T116 S121 N122K42-F118 HydrophobicContact CG-CE2 4.31Å; K42-F118 HydrophobicContact CG-CZ 4.02Å; I53-F118 HydrophobicContact CB-CD1 4.44Å; I53-F118 HydrophobicContact CB-CE1 3.91Å; I53-F118 HydrophobicContact CG2-CE1 3.86Å; I53-F118 HydrophobicContact CG2-CZ 4.48Å; E114-F118 WeakPolarHBondContact O-CB 3.27Å; E114-F118 PolarHBondContact O-N 2.96Å; L115-F118 WeakPolarHBondContact O-CB 3.46Å; L115-F118 PolarHBondContact O-N 2.79Å; T116-F118 VanDerWaalsContact C-N 3.35Å; T116-F118 PolarHBondContact O-N 3.28Å; F118-S121 PolarHBondContact O-N 3.36Å; F118-N122 WeakPolarHBondContact CD1-ND2 3.27Å; F118-N122 WeakPolarHBondContact CE1-ND2 3.29Å; F118-N122 VanDerWaalsContact CE2-OD1 3.27Å; F118-N122 WeakPolarHBondContact CE2-OD1 3.34Å; F118-N122 WeakPolarHBondContact CZ-ND2 3.4Å; F118-N122 PolarHBondContact O-N 2.76Å; F118-N122 PolarHBondContact O-ND2 2.87Å; F118-N122 PolarHBondContact O-OD1 2.72Å
119S98.6Very high98Very high0 Ų041.3 Ų41.30%021%0.206CC..Hα-helixtrans-63.7-40.6178.376.30000113.1G88 S89 L115 T116 K117 N122 V123 L146G88-S119 WeakPolarHBondContact O-CB 3.45Å; S89-S119 VanDerWaalsContact C-CB 3.49Å; S89-S119 WeakPolarHBondContact O-CA 3.36Å; S89-S119 WeakPolarHBondContact O-CB 3.24Å; L115-S119 WeakPolarHBondContact O-CB 3.37Å; L115-S119 PolarHBondContact O-N 3.03Å; T116-S119 PolarHBondContact O-N 2.82Å; T116-S119 VanDerWaalsContact O-N 3.13Å; T116-S119 PolarHBondContact O-OG 3.01Å; K117-S119 VanDerWaalsContact C-N 3.33Å; K117-S119 PolarHBondContact O-N 2.94Å; S119-N122 PolarHBondContact O-N 2.78Å; S119-V123 WeakPolarHBondContact O-CB 3.43Å; S119-V123 WeakPolarHBondContact O-CG2 3.34Å; S119-V123 PolarHBondContact O-N 3.16Å; S119-L146 WeakPolarHBondContact OG-CD1 3.29Å
120L98.7Very high97.9Very high54 Ų5442 Ų4228%0.28321%0.211SC..Hα-helixtrans-59.4-49.1174.9-71.2167.4000110.4T116 K117 N122 V123 E124 L140 L146T116-L120 HydrophobicContact CG2-CD1 4.44Å; T116-L120 WeakPolarHBondContact O-CG 3.45Å; T116-L120 PolarHBondContact O-N 3.28Å; K117-L120 PolarHBondContact O-N 3.28Å; L120-N122 PolarHBondContact O-N 2.7Å; L120-V123 PolarHBondContact O-N 2.77Å; L120-E124 WeakPolarHBondContact O-CG 3.22Å; L120-E124 PolarHBondContact O-N 3.2Å; L120-L140 HydrophobicContact CD2-CD1 3.75Å; L120-L140 HydrophobicContact CD2-CD2 3.93Å; L120-L140 HydrophobicContact CD2-CG 4.22Å; L120-L146 HydrophobicContact CD2-CB 3.88Å; L120-L146 HydrophobicContact CD2-CD1 4.04Å; L120-L146 HydrophobicContact CG-CB 4.31Å; L120-L146 HydrophobicContact CG-CD1 4.4Å
121S98.5Very high97.7Very high54 Ų5447.5 Ų47.538%0.37824%0.236SC..Hα-helixtrans-62.6-41.8178.5-174.50000112.8K117 F118 V123 E124 N125K117-S121 PolarHBondContact O-N 3.37Å; K117-S121 VanDerWaalsContact O-N 3.09Å; F118-S121 PolarHBondContact O-N 3.36Å; S121-V123 VanDerWaalsContact C-N 3.32Å; S121-V123 PolarHBondContact O-N 3.07Å; S121-E124 PolarHBondContact O-N 3.37Å; S121-N125 WeakPolarHBondContact O-CB 3.42Å; S121-N125 VanDerWaalsContact O-CG 3.26Å; S121-N125 PolarHBondContact O-N 2.93Å; S121-N125 PolarHBondContact O-ND2 3.36Å
122N98.6Very high97.5Very high11 Ų1149.7 Ų49.76%0.05925%0.249CC..Hα-helixtrans-59.4-44.7176.1-67.3-21.9000111.6Y39 F40 S89 F118 S119 L120 N125 W126Y39-N122 WeakPolarHBondContact O-CB 3.34Å; Y39-N122 PolarHBondContact O-OD1 2.77Å; Y39-N122 VanDerWaalsContact O-OD1 3.1Å; F40-N122 HydrophobicContact CD1-CB 3.85Å; F40-N122 HydrophobicContact CE1-CB 4.23Å; F40-N122 HydrophobicContact CG-CB 4.33Å; S89-N122 PolarHBondContact O-ND2 3.47Å; S89-N122 VanDerWaalsContact O-ND2 3.12Å; F118-N122 WeakPolarHBondContact CD1-ND2 3.27Å; F118-N122 WeakPolarHBondContact CE1-ND2 3.29Å; F118-N122 VanDerWaalsContact CE2-OD1 3.27Å; F118-N122 WeakPolarHBondContact CE2-OD1 3.34Å; F118-N122 WeakPolarHBondContact CZ-ND2 3.4Å; F118-N122 PolarHBondContact O-N 2.76Å; F118-N122 PolarHBondContact O-ND2 2.87Å; F118-N122 PolarHBondContact O-OD1 2.72Å; S119-N122 PolarHBondContact O-N 2.78Å; L120-N122 PolarHBondContact O-N 2.7Å; N122-N125 PolarHBondContact O-N 3.06Å; N122-W126 WeakPolarHBondContact O-CB 3.41Å; N122-W126 PolarHBondContact O-N 2.79Å
123V98.5Very high97.4Very high0 Ų049.8 Ų49.80%025%0.25CC..Hα-helixtrans-66.5-44.6179.3162.40000111.7F40 S119 L120 S121 N125 W126 F127 L140 L144 L146F40-V123 HydrophobicContact CE1-CG2 3.78Å; F40-V123 HydrophobicContact CZ-CG2 4.3Å; S119-V123 WeakPolarHBondContact O-CB 3.43Å; S119-V123 WeakPolarHBondContact O-CG2 3.34Å; S119-V123 PolarHBondContact O-N 3.16Å; L120-V123 PolarHBondContact O-N 2.77Å; S121-V123 VanDerWaalsContact C-N 3.32Å; S121-V123 PolarHBondContact O-N 3.07Å; V123-N125 VanDerWaalsContact C-N 3.32Å; V123-N125 PolarHBondContact O-N 3.08Å; V123-W126 PolarHBondContact O-N 2.76Å; V123-F127 HydrophobicContact CG1-CD2 3.54Å; V123-F127 HydrophobicContact CG1-CE2 3.34Å; V123-F127 HydrophobicContact CG1-CZ 4.49Å; V123-F127 VanDerWaalsContact O-CD2 3.26Å; V123-F127 WeakPolarHBondContact O-CD2 3.43Å; V123-F127 PolarHBondContact O-N 2.91Å; V123-L140 HydrophobicContact CG1-CB 4.48Å; V123-L140 HydrophobicContact CG1-CD1 4.08Å; V123-L140 HydrophobicContact CG1-CD2 4.23Å; V123-L140 HydrophobicContact CG1-CG 4.49Å; V123-L144 HydrophobicContact CB-CD2 4.24Å; V123-L144 HydrophobicContact CG1-CD2 3.27Å; V123-L144 HydrophobicContact CG2-CD2 3.93Å; V123-L146 HydrophobicContact CB-CD1 4.31Å; V123-L146 HydrophobicContact CG2-CD1 3.8Å
124E97.9Very high97.2Very high101 Ų10154.3 Ų54.347%0.47226%0.263SS..Hα-helixtrans-58.6-46.1174.9-73.4174.8170.100111.1L120 S121 W126 F127 N128 L140L120-E124 WeakPolarHBondContact O-CG 3.22Å; L120-E124 PolarHBondContact O-N 3.2Å; S121-E124 PolarHBondContact O-N 3.37Å; E124-W126 VanDerWaalsContact C-N 3.33Å; E124-W126 PolarHBondContact O-N 2.94Å; E124-F127 PolarHBondContact O-N 3.11Å; E124-N128 WeakPolarHBondContact O-CB 3.49Å; E124-N128 PolarHBondContact O-N 2.93Å; E124-N128 PolarHBondContact O-ND2 3.19Å; E124-N128 VanDerWaalsContact O-ND2 3.16Å; E124-L140 HydrophobicContact CG-CD2 3.8Å
125N97.6Very high97.1Very high66 Ų6658.5 Ų58.535%0.35329%0.286SS..Hα-helixtrans-59.2-44.3174.8-74.4-37.5000111.6Y39 S121 N122 V123 N128 H129Y39-N125 HydrophobicContact CD1-CB 4.29Å; S121-N125 WeakPolarHBondContact O-CB 3.42Å; S121-N125 VanDerWaalsContact O-CG 3.26Å; S121-N125 PolarHBondContact O-N 2.93Å; S121-N125 PolarHBondContact O-ND2 3.36Å; N122-N125 PolarHBondContact O-N 3.06Å; V123-N125 VanDerWaalsContact C-N 3.32Å; V123-N125 PolarHBondContact O-N 3.08Å; N125-N128 PolarHBondContact O-N 3.1Å; N125-H129 PolarHBondContact O-N 3.12Å; N125-H129 PolarHBondContact O-ND1 3.31Å
126W98.1Very high97Very high0 Ų060 Ų600%030%0.296CS..Hα-helixtrans-62.5-45.4175.9168.963000112.3S34 V35 Y39 F40 A94 L98 N122 V123 E124 N128 H129 S130 A133 I138S34-W126 PolarHBondContact O-NE1 3.36Å; V35-W126 HydrophobicContact CG2-CH2 4.35Å; V35-W126 HydrophobicContact CG2-CZ2 3.78Å; Y39-W126 HydrophobicContact CD2-CB 4.11Å; Y39-W126 HydrophobicContact CD2-CG 4.48Å; Y39-W126 HydrophobicContact CG-CB 4.23Å; F40-W126 HydrophobicContact CE2-CB 3.87Å; F40-W126 HydrophobicContact CE2-CD2 4.42Å; F40-W126 AromaticContact CE2-CG 3.92Å; F40-W126 HydrophobicContact CE2-CG 3.92Å; F40-W126 HydrophobicContact CZ-CB 3.88Å; F40-W126 HydrophobicContact CZ-CD2 4.13Å; F40-W126 HydrophobicContact CZ-CE3 4.25Å; F40-W126 AromaticContact CZ-CG 3.98Å; F40-W126 HydrophobicContact CZ-CG 3.98Å; A94-W126 HydrophobicContact CB-CE3 4.28Å; A94-W126 HydrophobicContact CB-CH2 4.37Å; A94-W126 HydrophobicContact CB-CZ3 3.97Å; L98-W126 HydrophobicContact CD1-CH2 4.16Å; L98-W126 HydrophobicContact CD1-CZ2 3.9Å; L98-W126 HydrophobicContact CD2-CH2 3.87Å; L98-W126 HydrophobicContact CD2-CZ2 4.16Å; L98-W126 HydrophobicContact CG-CH2 3.87Å; L98-W126 HydrophobicContact CG-CZ2 4.13Å; N122-W126 WeakPolarHBondContact O-CB 3.41Å; N122-W126 PolarHBondContact O-N 2.79Å; V123-W126 PolarHBondContact O-N 2.76Å; E124-W126 VanDerWaalsContact C-N 3.33Å; E124-W126 PolarHBondContact O-N 2.94Å; W126-N128 VanDerWaalsContact C-N 3.3Å; W126-N128 PolarHBondContact O-N 2.78Å; W126-H129 PolarHBondContact O-N 3.27Å; W126-S130 PolarHBondContact NE1-OG 3.21Å; W126-S130 WeakPolarHBondContact O-CB 3.15Å; W126-S130 PolarHBondContact O-N 3.44Å; W126-A133 HydrophobicContact CD2-CB 3.95Å; W126-A133 HydrophobicContact CE3-CB 4.19Å; W126-A133 HydrophobicContact CH2-CB 3.76Å; W126-A133 HydrophobicContact CZ2-CB 3.45Å; W126-A133 VanDerWaalsContact CZ2-CB 3.45Å; W126-A133 HydrophobicContact CZ3-CB 4.12Å; W126-I138 HydrophobicContact CH2-CD1 4.14Å; W126-I138 HydrophobicContact CZ3-CD1 4.35Å
127F97.5Very high96.9Very high30 Ų3061.7 Ų61.713%0.13232%0.315CS..Hα-helixtrans-58.4-41.7175.2-84.1-62000112.3V123 E124 H129 A133 R134 I138 L140 L144V123-F127 HydrophobicContact CG1-CD2 3.54Å; V123-F127 HydrophobicContact CG1-CE2 3.34Å; V123-F127 HydrophobicContact CG1-CZ 4.49Å; V123-F127 VanDerWaalsContact O-CD2 3.26Å; V123-F127 WeakPolarHBondContact O-CD2 3.43Å; V123-F127 PolarHBondContact O-N 2.91Å; E124-F127 PolarHBondContact O-N 3.11Å; F127-H129 VanDerWaalsContact C-N 3.26Å; F127-H129 PolarHBondContact O-N 2.96Å; F127-A133 HydrophobicContact CD1-CB 3.61Å; F127-A133 HydrophobicContact CE1-CB 4.03Å; F127-A133 HydrophobicContact CG-CB 4.44Å; F127-R134 VanDerWaalsContact O-CG 3.25Å; F127-R134 WeakPolarHBondContact O-CG 3.35Å; F127-I138 HydrophobicContact CE1-CD1 4.21Å; F127-I138 HydrophobicContact CE1-CG1 3.75Å; F127-I138 HydrophobicContact CZ-CD1 4.03Å; F127-I138 HydrophobicContact CZ-CG1 3.69Å; F127-L140 HydrophobicContact CE2-CB 4.05Å; F127-L144 HydrophobicContact CE2-CD2 3.98Å; F127-L144 HydrophobicContact CZ-CD2 4.3Å
128N96.8Very high96.9Very high113 Ų11356.2 Ų56.260%0.60429%0.292SS*.Hα-helixtrans-66-28.2-178.1-71.6-26.6000113E124 N125 W126E124-N128 WeakPolarHBondContact O-CB 3.49Å; E124-N128 PolarHBondContact O-N 2.93Å; E124-N128 PolarHBondContact O-ND2 3.19Å; E124-N128 VanDerWaalsContact O-ND2 3.16Å; N125-N128 PolarHBondContact O-N 3.1Å; W126-N128 VanDerWaalsContact C-N 3.3Å; W126-N128 PolarHBondContact O-N 2.78Å
129H97.1Very high96.8Very high114 Ų11458.7 Ų58.753%0.52830%0.304SS..Hα-helixtrans-110.6-24.8-173.9-6189.5000114.2Y39 N125 W126 F127Y39-H129 HydrophobicContact CE1-CB 4.05Å; Y39-H129 AromaticContact CE1-ND1 3.99Å; Y39-H129 HydrophobicContact CE2-CB 4.3Å; Y39-H129 WeakPolarHBondContact OH-CB 3.38Å; N125-H129 PolarHBondContact O-N 3.12Å; N125-H129 PolarHBondContact O-ND1 3.31Å; W126-H129 PolarHBondContact O-N 3.27Å; F127-H129 VanDerWaalsContact C-N 3.26Å; F127-H129 PolarHBondContact O-N 2.96Å
130S96.2Very high96.8Very high16 Ų1661.1 Ų61.111%0.11232%0.317CS..  trans-87.9120.5-178.7178.30000111.5S34 W126 N132 A133 R134S34-S130 PolarHBondContact O-OG 2.84Å; W126-S130 PolarHBondContact NE1-OG 3.21Å; W126-S130 WeakPolarHBondContact O-CB 3.15Å; W126-S130 PolarHBondContact O-N 3.44Å; S130-N132 VanDerWaalsContact C-N 3.33Å; S130-N132 PolarHBondContact OG-N 2.73Å; S130-A133 PolarHBondContact O-N 3.35Å; S130-A133 PolarHBondContact OG-N 3.41Å; S130-A133 VanDerWaalsContact OG-N 3.15Å; S130-R134 WeakPolarHBondContact O-CG 3.33Å; S130-R134 PolarHBondContact O-N 3.41Å; S130-R134 PolarHBondContact O-NE 3.37Å
131Q94.8Very high96.7Very high127 Ų12761.1 Ų61.159%0.59333%0.33SS*.Hα-helixtrans-64.6-39.7170.9-176.1175.466.100111.5A133 R134 L135Q131-A133 VanDerWaalsContact C-N 3.32Å; Q131-A133 PolarHBondContact O-N 3.19Å; Q131-R134 PolarHBondContact O-N 3.32Å; Q131-L135 HydrophobicContact CG-CD1 3.78Å; Q131-L135 HydrophobicContact CG-CG 4.24Å; Q131-L135 WeakPolarHBondContact O-CG 3.42Å; Q131-L135 PolarHBondContact O-N 3.24Å
132N93.2Very high96.7Very high82 Ų8263.6 Ų63.644%0.43933%0.334SS..Hα-helixtrans-61.2-41.4177.9-70.5-28.5000111.6S34 S130 L135 S136S34-N132 PolarHBondContact OG-ND2 2.96Å; S130-N132 VanDerWaalsContact C-N 3.33Å; S130-N132 PolarHBondContact OG-N 2.73Å; N132-L135 PolarHBondContact O-N 2.99Å; N132-S136 WeakPolarHBondContact O-CB 3.3Å; N132-S136 PolarHBondContact O-N 2.77Å; N132-S136 VanDerWaalsContact O-N 3.08Å
133A94Very high96.7Very high1 Ų164.5 Ų64.51%0.00834%0.337CS..Hα-helixtrans-61.3-48.8175.900000111.1W126 F127 S130 Q131 L135 S136W126-A133 HydrophobicContact CD2-CB 3.95Å; W126-A133 HydrophobicContact CE3-CB 4.19Å; W126-A133 HydrophobicContact CH2-CB 3.76Å; W126-A133 HydrophobicContact CZ2-CB 3.45Å; W126-A133 VanDerWaalsContact CZ2-CB 3.45Å; W126-A133 HydrophobicContact CZ3-CB 4.12Å; F127-A133 HydrophobicContact CD1-CB 3.61Å; F127-A133 HydrophobicContact CE1-CB 4.03Å; F127-A133 HydrophobicContact CG-CB 4.44Å; S130-A133 PolarHBondContact O-N 3.35Å; S130-A133 PolarHBondContact OG-N 3.41Å; S130-A133 VanDerWaalsContact OG-N 3.15Å; Q131-A133 VanDerWaalsContact C-N 3.32Å; Q131-A133 PolarHBondContact O-N 3.19Å; A133-L135 VanDerWaalsContact C-N 3.33Å; A133-L135 PolarHBondContact O-N 3.49Å; A133-S136 WeakPolarHBondContact O-CB 3.26Å; A133-S136 PolarHBondContact O-N 2.8Å; A133-S136 PolarHBondContact O-OG 3.22Å
134R93.1Very high96.7Very high152 Ų15264.5 Ų64.557%0.57434%0.337SS*.Hα-helixtrans-61.5-36.5179.5-71.2178.9-73.2155.8-7.1113.7F127 S130 Q131F127-R134 VanDerWaalsContact O-CG 3.25Å; F127-R134 WeakPolarHBondContact O-CG 3.35Å; S130-R134 WeakPolarHBondContact O-CG 3.33Å; S130-R134 PolarHBondContact O-N 3.41Å; S130-R134 PolarHBondContact O-NE 3.37Å; Q131-R134 PolarHBondContact O-N 3.32Å
135L95.8Very high96.8Very high136 Ų13662.1 Ų62.171%0.71233%0.326SS*.Hα-helixtrans-87-8.1-178.9-64.8179.6000113.7Q131 N132 A133 G137Q131-L135 HydrophobicContact CG-CD1 3.78Å; Q131-L135 HydrophobicContact CG-CG 4.24Å; Q131-L135 WeakPolarHBondContact O-CG 3.42Å; Q131-L135 PolarHBondContact O-N 3.24Å; N132-L135 PolarHBondContact O-N 2.99Å; A133-L135 VanDerWaalsContact C-N 3.33Å; A133-L135 PolarHBondContact O-N 3.49Å; L135-G137 VanDerWaalsContact C-N 3.27Å; L135-G137 PolarHBondContact O-N 3.24Å
136S96.3Very high96.8Very high31 Ų3159.7 Ų59.722%0.21731%0.313CS..SBendtrans-72.5-19.2-176.968.60000114.1N132 A133 I138N132-S136 WeakPolarHBondContact O-CB 3.3Å; N132-S136 PolarHBondContact O-N 2.77Å; N132-S136 VanDerWaalsContact O-N 3.08Å; A133-S136 WeakPolarHBondContact O-CB 3.26Å; A133-S136 PolarHBondContact O-N 2.8Å; A133-S136 PolarHBondContact O-OG 3.22Å; S136-I138 PolarHBondContact O-N 2.57Å; S136-I138 VanDerWaalsContact OG-CG1 3.27Å; S136-I138 WeakPolarHBondContact OG-CG1 3.34Å; S136-I138 PolarHBondContact OG-N 3.13Å
137G96.6Very high96.9Very high43 Ų4361 Ų6144%0.44332%0.32SS..  trans72.76.3-175.600000114.6L135L135-G137 VanDerWaalsContact C-N 3.27Å; L135-G137 PolarHBondContact O-N 3.24Å
138I98.2Very high96.9Very high8 Ų862.3 Ų62.34%0.04133%0.331CS..  trans-84.3145.7171.379.4-173.3000109.7A97 L98 W126 F127 S136 Q143A97-I138 HydrophobicContact CB-CD1 3.81Å; L98-I138 HydrophobicContact CD2-CD1 3.89Å; L98-I138 HydrophobicContact CG-CD1 4.42Å; W126-I138 HydrophobicContact CH2-CD1 4.14Å; W126-I138 HydrophobicContact CZ3-CD1 4.35Å; F127-I138 HydrophobicContact CE1-CD1 4.21Å; F127-I138 HydrophobicContact CE1-CG1 3.75Å; F127-I138 HydrophobicContact CZ-CD1 4.03Å; F127-I138 HydrophobicContact CZ-CG1 3.69Å; S136-I138 PolarHBondContact O-N 2.57Å; S136-I138 VanDerWaalsContact OG-CG1 3.27Å; S136-I138 WeakPolarHBondContact OG-CG1 3.34Å; S136-I138 PolarHBondContact OG-N 3.13Å; I138-Q143 HydrophobicContact CB-CB 4Å; I138-Q143 HydrophobicContact CG2-CB 4.2Å
139E97.7Very high97Very high94 Ų9457.9 Ų57.944%0.43931%0.312SS..  trans-125.6142.6175.5-63173.5-112.500110.9G141 K142 Q143 L144E139-G141 PolarHBondContact O-N 3.08Å; E139-K142 HydrophobicContact CB-CB 4.23Å; E139-K142 HydrophobicContact CB-CD 4.08Å; E139-K142 HydrophobicContact CB-CG 4.33Å; E139-K142 HydrophobicContact CG-CD 4.48Å; E139-K142 PolarHBondContact O-N 3.1Å; E139-K142 VanDerWaalsContact O-N 3.11Å; E139-K142 IonicContact OE1-NZ 2.68Å; E139-K142 PolarHBondContact OE1-NZ 3.47Å; E139-K142 WeakPolarHBondContact OE2-CE 3.13Å; E139-K142 IonicContact OE2-NZ 3.83Å; E139-K142 PolarHBondContact OE2-NZ 2.78Å; E139-Q143 PolarHBondContact O-N 2.95Å; E139-L144 PolarHBondContact O-N 3.05Å
140L97.8Very high97Very high50 Ų5055 Ų5526%0.26230%0.301SS..BIsolated β-bridgetrans-62.3131.2170.3179.860.2000109.8L120 V123 E124 F127 K142 L144 L146L120-L140 HydrophobicContact CD2-CD1 3.75Å; L120-L140 HydrophobicContact CD2-CD2 3.93Å; L120-L140 HydrophobicContact CD2-CG 4.22Å; V123-L140 HydrophobicContact CG1-CB 4.48Å; V123-L140 HydrophobicContact CG1-CD1 4.08Å; V123-L140 HydrophobicContact CG1-CD2 4.23Å; V123-L140 HydrophobicContact CG1-CG 4.49Å; E124-L140 HydrophobicContact CG-CD2 3.8Å; F127-L140 HydrophobicContact CE2-CB 4.05Å; L140-K142 VanDerWaalsContact C-N 3.33Å; L140-L144 CarbonylContact C-O 3.48Å; L140-L144 WeakPolarHBondContact CA-O 3.48Å; L140-L144 HydrophobicContact CD1-CD2 4.06Å; L140-L144 HydrophobicContact CD1-CG 4.45Å; L140-L146 HydrophobicContact CD1-CD1 4.18Å
141G97.5Very high97.1Very high54 Ų5454.6 Ų54.656%0.55730%0.299SS*.THydrogen-bonded Turntrans87.1-8.1-174.200000114.7E139 L144E139-G141 PolarHBondContact O-N 3.08Å; G141-L144 PolarHBondContact N-O 3.44Å
142K98.1Very high97.2Very high106 Ų10652.2 Ų52.246%0.46129%0.285SS..THydrogen-bonded Turntrans-113.3-90175.3-62.8-177.4-172.4162.70110.8E139 L140 K145E139-K142 HydrophobicContact CB-CB 4.23Å; E139-K142 HydrophobicContact CB-CD 4.08Å; E139-K142 HydrophobicContact CB-CG 4.33Å; E139-K142 HydrophobicContact CG-CD 4.48Å; E139-K142 PolarHBondContact O-N 3.1Å; E139-K142 VanDerWaalsContact O-N 3.11Å; E139-K142 IonicContact OE1-NZ 2.68Å; E139-K142 PolarHBondContact OE1-NZ 3.47Å; E139-K142 WeakPolarHBondContact OE2-CE 3.13Å; E139-K142 IonicContact OE2-NZ 3.83Å; E139-K142 PolarHBondContact OE2-NZ 2.78Å; L140-K142 VanDerWaalsContact C-N 3.33Å; K142-K145 WeakPolarHBondContact O-CE 3.22Å; K142-K145 WeakPolarHBondContact O-CG 3.41Å
143Q98.6Very high97.5Very high30 Ų3054 Ų5414%0.1429%0.29CS..THydrogen-bonded Turntrans-79.4-21.4-179.8-62.883.96.100112.6P102 G104 V105 A106 I138 E139P102-Q143 WeakPolarHBondContact O-CG 3.13Å; P102-Q143 PolarHBondContact O-NE2 3.01Å; G104-Q143 WeakPolarHBondContact O-CB 3.38Å; G104-Q143 WeakPolarHBondContact O-CG 3.42Å; V105-Q143 CarbonylContact C-O 3.46Å; V105-Q143 WeakPolarHBondContact CA-O 3.42Å; A106-Q143 PolarHBondContact N-O 3.49Å; I138-Q143 HydrophobicContact CB-CB 4Å; I138-Q143 HydrophobicContact CG2-CB 4.2Å; E139-Q143 PolarHBondContact O-N 2.95Å
144L98.8Very high97.7Very high0 Ų054 Ų540%029%0.291CS..EExtended strand (participates in β ladder)trans-116.4108.7170.2178.983.6000108.2T93 A94 A97 V123 F127 E139 L140 G141T93-L144 HydrophobicContact CG2-CD1 3.85Å; T93-L144 WeakPolarHBondContact O-CD1 3.49Å; A94-L144 HydrophobicContact CB-CD1 4.5Å; A97-L144 HydrophobicContact CB-CB 3.92Å; A97-L144 HydrophobicContact CB-CD1 3.44Å; A97-L144 VanDerWaalsContact CB-CD1 3.44Å; A97-L144 HydrophobicContact CB-CG 4.27Å; V123-L144 HydrophobicContact CB-CD2 4.24Å; V123-L144 HydrophobicContact CG1-CD2 3.27Å; V123-L144 HydrophobicContact CG2-CD2 3.93Å; F127-L144 HydrophobicContact CE2-CD2 3.98Å; F127-L144 HydrophobicContact CZ-CD2 4.3Å; E139-L144 PolarHBondContact O-N 3.05Å; L140-L144 CarbonylContact C-O 3.48Å; L140-L144 WeakPolarHBondContact CA-O 3.48Å; L140-L144 HydrophobicContact CD1-CD2 4.06Å; L140-L144 HydrophobicContact CD1-CG 4.45Å; G141-L144 PolarHBondContact N-O 3.44Å
145K98.9Very high97.9Very high52 Ų5250 Ų5023%0.22628%0.276CS..EExtended strand (participates in β ladder)trans-111.4135.4177.3-56.9-176.5-175.2177.30109.4V105 A106 V107 G108 K142 D158V105-K145 HydrophobicContact CG1-CD 4.14Å; V105-K145 HydrophobicContact CG1-CG 4.35Å; A106-K145 PolarHBondContact O-N 2.92Å; V107-K145 CarbonylContact C-O 3.5Å; V107-K145 WeakPolarHBondContact CA-O 3.48Å; V107-K145 HydrophobicContact CG1-CB 4.35Å; V107-K145 HydrophobicContact CG2-CB 4.26Å; V107-K145 HydrophobicContact CG2-CD 4.25Å; G108-K145 PolarHBondContact N-O 3.42Å; K142-K145 WeakPolarHBondContact O-CE 3.22Å; K142-K145 WeakPolarHBondContact O-CG 3.41Å; K145-D158 IonicContact NZ-OD1 3.17Å; K145-D158 PolarHBondContact NZ-OD1 3.36Å; K145-D158 IonicContact NZ-OD2 2.79Å; K145-D158 PolarHBondContact NZ-OD2 3.02Å
146L98.9Very high98.1Very high15 Ų1547.8 Ų47.88%0.07927%0.269CS..EExtended strand (participates in β ladder)trans-125.1117174.1-68.8165.7000107.1T93 G108 S119 L120 V123 L140T93-L146 HydrophobicContact CG2-CD2 4.19Å; G108-L146 WeakPolarHBondContact O-CA 3.27Å; S119-L146 WeakPolarHBondContact OG-CD1 3.29Å; L120-L146 HydrophobicContact CD2-CB 3.88Å; L120-L146 HydrophobicContact CD2-CD1 4.04Å; L120-L146 HydrophobicContact CG-CB 4.31Å; L120-L146 HydrophobicContact CG-CD1 4.4Å; V123-L146 HydrophobicContact CB-CD1 4.31Å; V123-L146 HydrophobicContact CG2-CD1 3.8Å; L140-L146 HydrophobicContact CD1-CD1 4.18Å
147V98.8Very high98.1Very high27 Ų2750.8 Ų50.816%0.16429%0.29CS..EExtended strand (participates in β ladder)trans-129.7146.4-169.4-59.90000111.5V107 G108 I109 E110 W155V107-V147 HydrophobicContact CG1-CG2 3.96Å; G108-V147 PolarHBondContact O-N 3.15Å; I109-V147 WeakPolarHBondContact CA-O 3.46Å; I109-V147 HydrophobicContact CB-CG2 3.98Å; I109-V147 HydrophobicContact CG1-CG2 4.09Å; E110-V147 PolarHBondContact N-O 3.34Å; V147-W155 HydrophobicContact CB-CH2 4.23Å; V147-W155 HydrophobicContact CB-CZ2 4.35Å; V147-W155 HydrophobicContact CB-CZ3 4.39Å; V147-W155 HydrophobicContact CG1-CH2 4.35Å; V147-W155 HydrophobicContact CG1-CZ2 4.03Å; V147-W155 HydrophobicContact CG2-CD2 3.93Å; V147-W155 HydrophobicContact CG2-CE3 3.91Å; V147-W155 HydrophobicContact CG2-CG 4.5Å; V147-W155 HydrophobicContact CG2-CH2 4.3Å; V147-W155 HydrophobicContact CG2-CZ2 4.34Å; V147-W155 HydrophobicContact CG2-CZ3 4.09Å
148T98.4Very high98.2Very high57 Ų5749.9 Ų49.935%0.3528%0.275SS..EExtended strand (participates in β ladder)trans-87.5127.1171.5-53.90000109.8E110 D113 T116E110-T148 CarbonylContact O-C 3.58Å; E110-T148 WeakPolarHBondContact O-CA 3.32Å; D113-T148 HydrophobicContact CB-CG2 4.02Å; D113-T148 PolarHBondContact OD1-OG1 2.8Å; D113-T148 VanDerWaalsContact OD1-OG1 3.05Å; T116-T148 VanDerWaalsContact CB-OG1 3.24Å; T116-T148 WeakPolarHBondContact CB-OG1 3.26Å; T116-T148 WeakPolarHBondContact CG2-OG1 3.39Å; T116-T148 PolarHBondContact OG1-OG1 3.08Å
149G97.8Very high98.2Very high21 Ų2151 Ų5122%0.21629%0.286CS..SBendtrans178.1170.9176.900000114.2E110 H111 G151E110-G149 CarbonylContact C-O 3.6Å; E110-G149 PolarHBondContact O-N 3.18Å; H111-G149 VanDerWaalsContact CA-O 3.26Å; H111-G149 WeakPolarHBondContact CA-O 3.48Å; H111-G149 WeakPolarHBondContact CB-O 3.38Å; H111-G149 PolarHBondContact N-O 3.09Å; G149-G151 PolarHBondContact O-N 3.15Å
150D97.7Very high98.2Very high53 Ų5349.8 Ų49.828%0.28329%0.286SS..  trans-74.8106176.3-171.3-15.4000110.7R152 E153D150-R152 PolarHBondContact O-N 3.43Å; D150-R152 VanDerWaalsContact O-N 3.08Å; D150-R152 VanDerWaalsContact OD1-CB 3.26Å; D150-R152 WeakPolarHBondContact OD1-CB 3.25Å; D150-R152 WeakPolarHBondContact OD1-CG 3.33Å; D150-R152 IonicContact OD1-CZ 2.95Å; D150-R152 PolarHBondContact OD1-N 2.82Å; D150-R152 IonicContact OD1-NE 3.01Å; D150-R152 PolarHBondContact OD1-NE 3.45Å; D150-R152 IonicContact OD1-NH2 3.08Å; D150-R152 IonicContact OD2-CZ 3.54Å; D150-R152 VanDerWaalsContact OD2-CZ 3.28Å; D150-R152 IonicContact OD2-NE 2.72Å; D150-R152 PolarHBondContact OD2-NE 3.01Å; D150-R152 VanDerWaalsContact OD2-NE 3.08Å; D150-R152 IonicContact OD2-NH2 2.73Å; D150-R152 PolarHBondContact OD2-NH2 2.88Å; D150-E153 HydrophobicContact CB-CG 4.3Å; D150-E153 PolarHBondContact O-N 2.87Å
151G97.9Very high98.3Very high7 Ų747.4 Ų47.47%0.07227%0.274CS..G310 helixtrans-57.5-21.9178.700000115.2V85 G149 E153 G154V85-G151 WeakPolarHBondContact CG1-O 3.17Å; G149-G151 PolarHBondContact O-N 3.15Å; G151-E153 VanDerWaalsContact C-N 3.26Å; G151-E153 PolarHBondContact O-N 2.81Å; G151-G154 PolarHBondContact O-N 3.02Å
152R98Very high98.3Very high78 Ų7846.7 Ų46.729%0.29426%0.257SS..G310 helixtrans-68.6-28.8177.5-60.4172.1-65.4-170.74112.1D150 G154 P174 L224 D226D150-R152 PolarHBondContact O-N 3.43Å; D150-R152 VanDerWaalsContact O-N 3.08Å; D150-R152 VanDerWaalsContact OD1-CB 3.26Å; D150-R152 WeakPolarHBondContact OD1-CB 3.25Å; D150-R152 WeakPolarHBondContact OD1-CG 3.33Å; D150-R152 IonicContact OD1-CZ 2.95Å; D150-R152 PolarHBondContact OD1-N 2.82Å; D150-R152 IonicContact OD1-NE 3.01Å; D150-R152 PolarHBondContact OD1-NE 3.45Å; D150-R152 IonicContact OD1-NH2 3.08Å; D150-R152 IonicContact OD2-CZ 3.54Å; D150-R152 VanDerWaalsContact OD2-CZ 3.28Å; D150-R152 IonicContact OD2-NE 2.72Å; D150-R152 PolarHBondContact OD2-NE 3.01Å; D150-R152 VanDerWaalsContact OD2-NE 3.08Å; D150-R152 IonicContact OD2-NH2 2.73Å; D150-R152 PolarHBondContact OD2-NH2 2.88Å; R152-G154 VanDerWaalsContact C-N 3.32Å; R152-P174 HydrophobicContact CB-CG 4.38Å; R152-P174 WeakPolarHBondContact O-CB 3.45Å; R152-L224 HydrophobicContact CG-CD1 4.4Å; R152-L224 HydrophobicContact CG-CD2 3.98Å; R152-L224 HydrophobicContact CG-CG 3.9Å; R152-D226 IonicContact NH1-OD2 2.65Å
153E98.2Very high98.4Very high118 Ų11841.7 Ų41.755%0.55124%0.236SC*.G310 helixtrans-88.3-2.6177.5-58.1-55.1128.200112.4D150 G151 Q180D150-E153 HydrophobicContact CB-CG 4.3Å; D150-E153 PolarHBondContact O-N 2.87Å; G151-E153 VanDerWaalsContact C-N 3.26Å; G151-E153 PolarHBondContact O-N 2.81Å; E153-Q180 PolarHBondContact O-NE2 2.71Å
154G98.3Very high98.4Very high3 Ų340.3 Ų40.33%0.03123%0.229CC..  trans62.7-148.7-174.700000112.5I109 G151 R152 L177I109-G154 VanDerWaalsContact CD1-O 3.22Å; I109-G154 WeakPolarHBondContact CD1-O 3.33Å; G151-G154 PolarHBondContact O-N 3.02Å; R152-G154 VanDerWaalsContact C-N 3.32Å; G154-L177 VanDerWaalsContact CA-CD2 3.49Å
155W98.5Very high98.4Very high67 Ų6740.6 Ų40.625%0.25423%0.231SC..  trans-139.584.2177-174.4-105000111L83 V107 I109 V147 S157 D158 Y161L83-W155 HydrophobicContact CD1-CB 3.92Å; V107-W155 HydrophobicContact CG1-CB 4.39Å; V107-W155 HydrophobicContact CG1-CG 4.03Å; I109-W155 HydrophobicContact CD1-CB 4.48Å; I109-W155 HydrophobicContact CD1-CE3 4.08Å; V147-W155 HydrophobicContact CB-CH2 4.23Å; V147-W155 HydrophobicContact CB-CZ2 4.35Å; V147-W155 HydrophobicContact CB-CZ3 4.39Å; V147-W155 HydrophobicContact CG1-CH2 4.35Å; V147-W155 HydrophobicContact CG1-CZ2 4.03Å; V147-W155 HydrophobicContact CG2-CD2 3.93Å; V147-W155 HydrophobicContact CG2-CE3 3.91Å; V147-W155 HydrophobicContact CG2-CG 4.5Å; V147-W155 HydrophobicContact CG2-CH2 4.3Å; V147-W155 HydrophobicContact CG2-CZ2 4.34Å; V147-W155 HydrophobicContact CG2-CZ3 4.09Å; W155-S157 PolarHBondContact O-N 2.97Å; W155-D158 PolarHBondContact NE1-OD2 3.12Å; W155-D158 VanDerWaalsContact NE1-OD2 3.16Å; W155-D158 PolarHBondContact O-N 3.12Å; W155-Y161 WeakPolarHBondContact CB-OH 3.45Å; W155-Y161 PolarHBondContact O-OH 3.41Å
156P98.3Very high98.4Very high89 Ų8938.1 Ų38.158%0.57822%0.22SC*.G310 helixtrans-57.9-25.9-172.7-27.335000115.2D158 A159P156-D158 VanDerWaalsContact C-N 3.26Å; P156-D158 PolarHBondContact O-N 2.64Å; P156-A159 WeakPolarHBondContact O-CB 3.46Å; P156-A159 PolarHBondContact O-N 3.11Å
157S97.9Very high98.3Very high94 Ų9438 Ų3866%0.65722%0.222SC*.G310 helixtrans-65.5-23.1-174.3-53.90000114.6W155W155-S157 PolarHBondContact O-N 2.97Å
158D97.6Very high98.2Very high24 Ų2437.1 Ų37.113%0.12822%0.218CC..G310 helixtrans-118.24.2176.6-73.1-73000112.9H81 V107 K145 W155 P156 Y161H81-D158 PolarHBondContact ND1-O 3.39Å; V107-D158 HydrophobicContact CG2-CB 3.85Å; K145-D158 IonicContact NZ-OD1 3.17Å; K145-D158 PolarHBondContact NZ-OD1 3.36Å; K145-D158 IonicContact NZ-OD2 2.79Å; K145-D158 PolarHBondContact NZ-OD2 3.02Å; W155-D158 PolarHBondContact NE1-OD2 3.12Å; W155-D158 VanDerWaalsContact NE1-OD2 3.16Å; W155-D158 PolarHBondContact O-N 3.12Å; P156-D158 VanDerWaalsContact C-N 3.26Å; P156-D158 PolarHBondContact O-N 2.64Å; D158-Y161 HydrophobicContact CB-CE1 4.24Å
159A97.9Very high98.2Very high33 Ų3334.6 Ų34.627%0.27320%0.202SC..  trans-68.3157.8174.100000111.1P156 Y161 Q180P156-A159 WeakPolarHBondContact O-CB 3.46Å; P156-A159 PolarHBondContact O-N 3.11Å; A159-Y161 HydrophobicContact CB-CD2 4.22Å; A159-Y161 HydrophobicContact CB-CE2 3.83Å; A159-Q180 HydrophobicContact CB-CB 4.07Å; A159-Q180 HydrophobicContact CB-CG 3.94Å
160P98.6Very high98.1Very high67 Ų6733.6 Ų33.644%0.43519%0.192SC..SBendcis-81.7161.3-0.235.1-36.9000113.2Q180 K182P160-Q180 CarbonylContact C-O 3.58Å; P160-Q180 WeakPolarHBondContact CA-O 3.43Å; P160-Q180 WeakPolarHBondContact CB-O 3.24Å; P160-K182 HydrophobicContact CB-CG 3.57Å; P160-K182 HydrophobicContact CG-CD 4.37Å; P160-K182 HydrophobicContact CG-CG 3.62Å; P160-K182 WeakPolarHBondContact O-CE 3.47Å
161Y98.9Very high98Very high1 Ų135.2 Ų35.20%0.00421%0.206CC..EExtended strand (participates in β ladder)trans-108.8138.3-173.8-62.9-70000113.5H81 L83 V107 W155 D158 A159 I164 Q180 K182H81-Y161 HydrophobicContact CB-CD1 4.2Å; H81-Y161 CarbonylContact O-C 3.58Å; H81-Y161 WeakPolarHBondContact O-CA 3.36Å; L83-Y161 HydrophobicContact CB-CD1 3.91Å; L83-Y161 HydrophobicContact CB-CD2 3.93Å; L83-Y161 HydrophobicContact CB-CE1 3.86Å; L83-Y161 HydrophobicContact CB-CE2 3.89Å; L83-Y161 HydrophobicContact CB-CG 3.93Å; L83-Y161 HydrophobicContact CD1-CE2 4.48Å; L83-Y161 HydrophobicContact CD2-CD2 4.2Å; L83-Y161 HydrophobicContact CD2-CE2 3.82Å; L83-Y161 HydrophobicContact CG-CE2 4.28Å; V107-Y161 HydrophobicContact CG2-CE1 4.49Å; W155-Y161 WeakPolarHBondContact CB-OH 3.45Å; W155-Y161 PolarHBondContact O-OH 3.41Å; D158-Y161 HydrophobicContact CB-CE1 4.24Å; A159-Y161 HydrophobicContact CB-CD2 4.22Å; A159-Y161 HydrophobicContact CB-CE2 3.83Å; Y161-I164 HydrophobicContact CD2-CD1 4.09Å; Y161-I164 HydrophobicContact CD2-CG1 4.21Å; Y161-I164 HydrophobicContact CG-CG1 4.21Å; Y161-Q180 HydrophobicContact CD2-CB 4Å; Y161-Q180 HydrophobicContact CE2-CB 4.32Å; Y161-Q180 PolarHBondContact N-O 3.43Å; Y161-K182 WeakPolarHBondContact O-CB 3.35Å; Y161-K182 PolarHBondContact O-N 2.75Å
162D98.9Very high97.8Very high39 Ų3939.9 Ų39.921%0.20923%0.232CC..EExtended strand (participates in β ladder)trans-73.4-33.6169.3-59.4-79.8000111.4A80 H81 K182 G185 R186A80-D162 WeakPolarHBondContact CA-OD2 3.39Å; A80-D162 HydrophobicContact CB-CB 4.01Å; H81-D162 PolarHBondContact N-OD2 3.19Å; H81-D162 PolarHBondContact O-N 3.07Å; D162-K182 VanDerWaalsContact OD1-CD 3.28Å; D162-K182 WeakPolarHBondContact OD1-CD 3.26Å; D162-K182 IonicContact OD1-NZ 2.66Å; D162-K182 PolarHBondContact OD1-NZ 3.17Å; D162-K182 IonicContact OD2-NZ 3.8Å; D162-K182 PolarHBondContact OD2-NZ 3.27Å; D162-G185 CarbonylContact O-C 3.56Å; D162-G185 WeakPolarHBondContact O-CA 3.49Å; D162-R186 PolarHBondContact O-N 3.04Å
163A98.9Very high97.8Very high1 Ų136.3 Ų36.31%0.00822%0.219CC..EExtended strand (participates in β ladder)trans-139.4140.2176.700000112.1L72 H75 L76 V82 L83 R186L72-A163 HydrophobicContact CD1-CB 4.47Å; L72-A163 HydrophobicContact CD2-CB 3.99Å; H75-A163 HydrophobicContact CB-CB 3.93Å; L76-A163 HydrophobicContact CD2-CB 3.98Å; V82-A163 CarbonylContact C-O 3.45Å; V82-A163 VanDerWaalsContact CA-O 3.24Å; V82-A163 WeakPolarHBondContact CA-O 3.39Å; V82-A163 HydrophobicContact CB-CB 4.2Å; V82-A163 HydrophobicContact CG1-CB 3.76Å; L83-A163 PolarHBondContact N-O 3.01Å; A163-R186 CarbonylContact C-O 3.57Å; A163-R186 VanDerWaalsContact CA-O 3.24Å; A163-R186 WeakPolarHBondContact CA-O 3.35Å
164I98.9Very high97.8Very high0 Ų032 Ų320%020%0.201CC..EExtended strand (participates in β ladder)trans-126.7127.2170.3-57.9177.7000108.7L83 V85 Y161 V166 L177 L181 R186 L187 I188L83-I164 HydrophobicContact CB-CG1 4.15Å; L83-I164 HydrophobicContact CB-CG2 4.36Å; L83-I164 HydrophobicContact CD2-CG2 4.25Å; L83-I164 CarbonylContact O-C 3.57Å; L83-I164 WeakPolarHBondContact O-CA 3.43Å; V85-I164 HydrophobicContact CG2-CG2 4.41Å; Y161-I164 HydrophobicContact CD2-CD1 4.09Å; Y161-I164 HydrophobicContact CD2-CG1 4.21Å; Y161-I164 HydrophobicContact CG-CG1 4.21Å; I164-V166 HydrophobicContact CG2-CG2 4.38Å; I164-L177 WeakPolarHBondContact CD1-O 3.4Å; I164-L181 HydrophobicContact CB-CD1 4.42Å; I164-L181 HydrophobicContact CD1-CB 4.35Å; I164-L181 HydrophobicContact CD1-CD1 3.89Å; I164-L181 HydrophobicContact CG1-CD1 3.81Å; I164-R186 PolarHBondContact N-O 3.3Å; I164-L187 HydrophobicContact CB-CB 4.21Å; I164-L187 HydrophobicContact CB-CD1 4.25Å; I164-L187 HydrophobicContact CB-CG 4.07Å; I164-L187 HydrophobicContact CD1-CD1 4.45Å; I164-L187 HydrophobicContact CG2-CD1 4.14Å; I164-L187 HydrophobicContact CG2-CG 4.17Å; I164-L187 CarbonylContact O-C 3.58Å; I164-L187 VanDerWaalsContact O-CA 3.25Å; I164-L187 WeakPolarHBondContact O-CA 3.31Å; I164-I188 PolarHBondContact O-N 3.14Å
165H98.9Very high97.8Very high7 Ų736.6 Ų36.63%0.03223%0.225CC..EExtended strand (participates in β ladder)trans-107.8143.2166.9169.6-97000109.5L72 L83 D84 V85 L92 M96 G167 I188L72-H165 HydrophobicContact CD1-CB 3.96Å; L83-H165 PolarHBondContact O-N 3.48Å; D84-H165 IonicContact OD1-CE1 3.05Å; D84-H165 IonicContact OD1-CG 2.71Å; D84-H165 IonicContact OD1-ND1 3.52Å; D84-H165 PolarHBondContact OD1-ND1 3.24Å; V85-H165 PolarHBondContact N-O 3.24Å; L92-H165 HydrophobicContact CD2-CB 4.4Å; L92-H165 WeakPolarHBondContact CD2-CE1 3.3Å; L92-H165 VanDerWaalsContact CD2-ND1 3.29Å; L92-H165 WeakPolarHBondContact CD2-ND1 3.41Å; M96-H165 HydrophobicContact CE-CB 3.49Å; M96-H165 VanDerWaalsContact CE-CB 3.49Å; H165-G167 VanDerWaalsContact CE1-CA 3.41Å; H165-G167 WeakPolarHBondContact CE1-CA 3.43Å; H165-G167 PolarHBondContact CE1-N 2.91Å; H165-I188 CarbonylContact C-O 3.5Å; H165-I188 WeakPolarHBondContact CA-O 3.33Å
166V98.7Very high97.7Very high0 Ų034.3 Ų34.30%022%0.221CC..EExtended strand (participates in β ladder)trans-121.1114170.6-1700000109.1V85 I164 A168 L177 I188 C189 P190 L224V85-V166 HydrophobicContact CB-CB 4.39Å; V85-V166 HydrophobicContact CB-CG1 4.18Å; V85-V166 HydrophobicContact CB-CG2 4.23Å; V85-V166 HydrophobicContact CG1-CG1 4.06Å; V85-V166 HydrophobicContact CG2-CG2 4.48Å; I164-V166 HydrophobicContact CG2-CG2 4.38Å; V166-A168 WeakPolarHBondContact CG1-O 3.33Å; V166-A168 PolarHBondContact O-N 2.84Å; V166-L177 HydrophobicContact CG2-CD1 3.75Å; V166-I188 PolarHBondContact N-O 2.73Å; V166-C189 HydrophobicContact CB-CB 3.85Å; V166-C189 VanDerWaalsContact CB-SG 3.6Å; V166-C189 HydrophobicContact CG2-CB 3.77Å; V166-P190 WeakPolarHBondContact O-CD 3.47Å; V166-L224 HydrophobicContact CG1-CD1 4.24Å; V166-L224 HydrophobicContact CG1-CD2 4.25Å
167G97.8Very high97.8Very high12 Ų1230.1 Ų30.112%0.12419%0.193CC..SBendtrans-82.117.7-18000000114.8V85 H165 Y221V85-G167 PolarHBondContact O-N 3.41Å; H165-G167 VanDerWaalsContact CE1-CA 3.41Å; H165-G167 WeakPolarHBondContact CE1-CA 3.43Å; H165-G167 PolarHBondContact CE1-N 2.91Å; G167-Y221 WeakPolarHBondContact O-CD1 3.42Å
168A96.8Very high97.8Very high9 Ų927.7 Ų27.77%0.07417%0.171CC..SBendtrans-148.7153.5-179.400000110.6V166 V222 L224V166-A168 WeakPolarHBondContact CG1-O 3.33Å; V166-A168 PolarHBondContact O-N 2.84Å; A168-V222 CarbonylContact C-O 3.54Å; A168-V222 WeakPolarHBondContact CA-O 3.18Å; A168-V222 HydrophobicContact CB-CG2 4.39Å; A168-L224 HydrophobicContact CB-CB 3.93Å; A168-L224 HydrophobicContact CB-CD1 4.15Å
169A97Very high97.8Very high3 Ų333.1 Ų33.13%0.02520%0.196CC..BIsolated β-bridgetrans-80.6120.4-17900000112.6P190 Q198 V222 L224A169-P190 CarbonylContact C-O 3.52Å; A169-P190 VanDerWaalsContact CA-O 3.3Å; A169-P190 WeakPolarHBondContact CA-O 3.49Å; A169-P190 HydrophobicContact CB-CB 4.11Å; A169-Q198 HydrophobicContact CB-CG 4.14Å; A169-V222 PolarHBondContact N-O 2.94Å; A169-L224 WeakPolarHBondContact O-CB 3.47Å; A169-L224 PolarHBondContact O-N 3.19Å
170A96.8Very high97.8Very high1 Ų132.5 Ų32.51%0.00819%0.187CC..BIsolated β-bridgetrans-91.7133.6172.200000110.4V172 P190 E191 G192 L224A170-V172 WeakPolarHBondContact CB-O 3.39Å; A170-V172 PolarHBondContact O-N 3.44Å; A170-P190 PolarHBondContact N-O 3.47Å; A170-E191 VanDerWaalsContact O-CA 3.27Å; A170-E191 WeakPolarHBondContact O-CA 3.26Å; A170-G192 PolarHBondContact O-N 3.04Å; A170-L224 HydrophobicContact CB-CB 4.34Å; A170-L224 HydrophobicContact CB-CD2 3.86Å
171P95.2Very high97.8Very high86 Ų8629.3 Ų29.356%0.55817%0.167SC*.SBendtrans-57.6-38.2169.4-25.234.5000112.1G192P171-G192 WeakPolarHBondContact CA-O 3.44Å
172V94.6Very high97.8Very high105 Ų10532.1 Ų32.164%0.63618%0.179SC*.SBendtrans-141.8134.9170.4179.50000107A170 P174A170-V172 WeakPolarHBondContact CB-O 3.39Å; A170-V172 PolarHBondContact O-N 3.44Å; V172-P174 WeakPolarHBondContact O-CD 3.34Å
173I97Very high97.8Very high4 Ų433.8 Ų33.82%0.02119%0.187CC..  trans-61.6121.9179.7-64.5168.4000110.2K178 L187 C189 E191 V201 I203I173-K178 HydrophobicContact CG2-CG 4.32Å; I173-L187 HydrophobicContact CD1-CD2 4.3Å; I173-L187 HydrophobicContact CG2-CD1 4.13Å; I173-L187 HydrophobicContact CG2-CD2 4.06Å; I173-C189 HydrophobicContact CD1-CB 4Å; I173-C189 HydrophobicContact CG1-CB 4.05Å; I173-E191 HydrophobicContact CD1-CB 4.32Å; I173-E191 HydrophobicContact CG1-CB 4.27Å; I173-E191 HydrophobicContact CG1-CG 4.21Å; I173-E191 PolarHBondContact N-OE1 3.3Å; I173-V201 HydrophobicContact CD1-CB 4.16Å; I173-V201 HydrophobicContact CD1-CG1 3.93Å; I173-I203 HydrophobicContact CB-CD1 4.44Å; I173-I203 HydrophobicContact CD1-CD1 3.5Å; I173-I203 HydrophobicContact CD1-CG1 4.21Å; I173-I203 HydrophobicContact CG2-CD1 4.25Å
174P97.9Very high97.8Very high26 Ų2635.5 Ų35.517%0.16920%0.204CC..  trans-56.2140.5-177.5-26.833.7000113.7R152 V172 L177 L224R152-P174 HydrophobicContact CB-CG 4.38Å; R152-P174 WeakPolarHBondContact O-CB 3.45Å; V172-P174 WeakPolarHBondContact O-CD 3.34Å; P174-L177 HydrophobicContact CB-CD1 4.39Å; P174-L177 HydrophobicContact CB-CG 4.21Å; P174-L177 HydrophobicContact CG-CD1 4.2Å; P174-L177 PolarHBondContact O-N 3.25Å; P174-L224 HydrophobicContact CG-CD2 3.93Å
175N97.8Very high97.8Very high100 Ų10035.5 Ų35.554%0.53521%0.205SC..Hα-helixtrans-65.4-38.2177.7-75-17.1000112.3L177 K178 E179N175-L177 PolarHBondContact O-N 2.88Å; N175-K178 WeakPolarHBondContact O-CB 3.46Å; N175-K178 PolarHBondContact O-N 3.12Å; N175-K178 WeakPolarHBondContact OD1-CE 3.34Å; N175-K178 PolarHBondContact OD1-NZ 2.79Å; N175-E179 WeakPolarHBondContact O-CG 3.33Å; N175-E179 PolarHBondContact O-N 3.11Å
176A98.4Very high97.8Very high20 Ų2037.1 Ų37.117%0.16521%0.211CC..Hα-helixtrans-54-41177.900000112.3E179 Q180A176-E179 PolarHBondContact O-N 3.35Å; A176-Q180 WeakPolarHBondContact O-CB 3.12Å; A176-Q180 VanDerWaalsContact O-CG 3.27Å; A176-Q180 WeakPolarHBondContact O-CG 3.44Å; A176-Q180 PolarHBondContact O-N 3.28Å
177L98.7Very high97.8Very high0 Ų037.1 Ų37.10%021%0.211CC..Hα-helixtrans-66.7-40.7176.6-60.6-176.5000112.3L83 V85 G154 I164 V166 P174 N175 L181 L187L83-L177 HydrophobicContact CD2-CD2 4.04Å; V85-L177 HydrophobicContact CG2-CD1 4.32Å; V85-L177 HydrophobicContact CG2-CD2 3.93Å; G154-L177 VanDerWaalsContact CA-CD2 3.49Å; I164-L177 WeakPolarHBondContact CD1-O 3.4Å; V166-L177 HydrophobicContact CG2-CD1 3.75Å; P174-L177 HydrophobicContact CB-CD1 4.39Å; P174-L177 HydrophobicContact CB-CG 4.21Å; P174-L177 HydrophobicContact CG-CD1 4.2Å; P174-L177 PolarHBondContact O-N 3.25Å; N175-L177 PolarHBondContact O-N 2.88Å; L177-L181 PolarHBondContact O-N 3.43Å; L177-L187 HydrophobicContact CB-CD1 3.75Å
178K98.3Very high97.8Very high44 Ų4436.6 Ų36.619%0.19121%0.205CC..Hα-helixtrans-66.5-38.1176.1-69.1179.5-65.1-174.50111.9I173 N175 L181 I203 F211I173-K178 HydrophobicContact CG2-CG 4.32Å; N175-K178 WeakPolarHBondContact O-CB 3.46Å; N175-K178 PolarHBondContact O-N 3.12Å; N175-K178 WeakPolarHBondContact OD1-CE 3.34Å; N175-K178 PolarHBondContact OD1-NZ 2.79Å; K178-L181 WeakPolarHBondContact O-CB 3.02Å; K178-L181 PolarHBondContact O-N 3.16Å; K178-I203 HydrophobicContact CD-CD1 4.2Å; K178-F211 HydrophobicContact CB-CE1 3.91Å; K178-F211 HydrophobicContact CB-CE2 4.45Å; K178-F211 HydrophobicContact CB-CZ 3.81Å; K178-F211 HydrophobicContact CG-CE1 4.45Å; K178-F211 WeakPolarHBondContact O-CZ 3.48Å
179E97.9Very high97.9Very high138 Ų13836.1 Ų36.165%0.64520%0.201SC*.Hα-helixtrans-68.4-35.6179.4-73.2170.5-174.700112.3N175 A176 L181 R205N175-E179 WeakPolarHBondContact O-CG 3.33Å; N175-E179 PolarHBondContact O-N 3.11Å; A176-E179 PolarHBondContact O-N 3.35Å; E179-L181 VanDerWaalsContact C-N 3.25Å; E179-L181 PolarHBondContact O-N 2.96Å; E179-R205 PolarHBondContact O-NH1 2.9Å
180Q98.7Very high97.9Very high20 Ų2036 Ų369%0.09320%0.2CC..THydrogen-bonded Turntrans-76.1-6.6175.7-69.4172.835.300113.6E153 A159 P160 Y161 A176E153-Q180 PolarHBondContact O-NE2 2.71Å; A159-Q180 HydrophobicContact CB-CB 4.07Å; A159-Q180 HydrophobicContact CB-CG 3.94Å; P160-Q180 CarbonylContact C-O 3.58Å; P160-Q180 WeakPolarHBondContact CA-O 3.43Å; P160-Q180 WeakPolarHBondContact CB-O 3.24Å; Y161-Q180 HydrophobicContact CD2-CB 4Å; Y161-Q180 HydrophobicContact CE2-CB 4.32Å; Y161-Q180 PolarHBondContact N-O 3.43Å; A176-Q180 WeakPolarHBondContact O-CB 3.12Å; A176-Q180 VanDerWaalsContact O-CG 3.27Å; A176-Q180 WeakPolarHBondContact O-CG 3.44Å; A176-Q180 PolarHBondContact O-N 3.28Å
181L98.6Very high98Very high0 Ų037.6 Ų37.60%021%0.207CC..EExtended strand (participates in β ladder)trans-79.2130.9178.1-161.165.7000111I164 L177 K178 E179 G185 L187 R205I164-L181 HydrophobicContact CB-CD1 4.42Å; I164-L181 HydrophobicContact CD1-CB 4.35Å; I164-L181 HydrophobicContact CD1-CD1 3.89Å; I164-L181 HydrophobicContact CG1-CD1 3.81Å; L177-L181 PolarHBondContact O-N 3.43Å; K178-L181 WeakPolarHBondContact O-CB 3.02Å; K178-L181 PolarHBondContact O-N 3.16Å; E179-L181 VanDerWaalsContact C-N 3.25Å; E179-L181 PolarHBondContact O-N 2.96Å; L181-G185 WeakPolarHBondContact CD2-O 3.1Å; L181-L187 HydrophobicContact CD1-CB 4.48Å; L181-L187 HydrophobicContact CD2-CB 4.05Å; L181-R205 HydrophobicContact CD2-CB 4Å; L181-R205 HydrophobicContact CG-CB 4.38Å; L181-R205 WeakPolarHBondContact O-CD 3.47Å; L181-R205 PolarHBondContact O-NH1 3.27Å
182K98.6Very high98Very high59 Ų5934 Ų3426%0.25719%0.186SC..EExtended strand (participates in β ladder)trans-61.9156.1173.6-73.5178.4-175.9170.20111.3P160 Y161 D162 G184 G185 R205P160-K182 HydrophobicContact CB-CG 3.57Å; P160-K182 HydrophobicContact CG-CD 4.37Å; P160-K182 HydrophobicContact CG-CG 3.62Å; P160-K182 WeakPolarHBondContact O-CE 3.47Å; Y161-K182 WeakPolarHBondContact O-CB 3.35Å; Y161-K182 PolarHBondContact O-N 2.75Å; D162-K182 VanDerWaalsContact OD1-CD 3.28Å; D162-K182 WeakPolarHBondContact OD1-CD 3.26Å; D162-K182 IonicContact OD1-NZ 2.66Å; D162-K182 PolarHBondContact OD1-NZ 3.17Å; D162-K182 IonicContact OD2-NZ 3.8Å; D162-K182 PolarHBondContact OD2-NZ 3.27Å; K182-G184 PolarHBondContact O-N 3.16Å; K182-G185 WeakPolarHBondContact O-CA 3.45Å; K182-G185 PolarHBondContact O-N 2.66Å; K182-R205 WeakPolarHBondContact O-CB 3.46Å
183I98.5Very high97.9Very high75 Ų7532.8 Ų32.839%0.38518%0.18SC..EExtended strand (participates in β ladder)trans-57.3129162.4-63.7-66.1000108.5G185 R205 L206I183-G185 VanDerWaalsContact C-N 3.27Å; I183-R205 HydrophobicContact CD1-CG 4.11Å; I183-L206 WeakPolarHBondContact CD1-O 3.43Å
184G98.4Very high97.5Very high36 Ų3637.4 Ų37.437%0.37120%0.201SC..EExtended strand (participates in β ladder)trans79.61.4-172.400000114.8H75 K182 R205H75-G184 PolarHBondContact CD2-O 2.63Å; H75-G184 PolarHBondContact NE2-O 2.78Å; K182-G184 PolarHBondContact O-N 3.16Å; G184-R205 VanDerWaalsContact CA-O 3.28Å; G184-R205 WeakPolarHBondContact CA-O 3.46Å; G184-R205 PolarHBondContact N-O 2.68Å
185G98.7Very high96.9Very high1 Ų140.2 Ų40.21%0.0124%0.235CC..EExtended strand (participates in β ladder)trans-81.6163.9177.200000113.3D162 L181 K182 I183 R205D162-G185 CarbonylContact O-C 3.56Å; D162-G185 WeakPolarHBondContact O-CA 3.49Å; L181-G185 WeakPolarHBondContact CD2-O 3.1Å; K182-G185 WeakPolarHBondContact O-CA 3.45Å; K182-G185 PolarHBondContact O-N 2.66Å; I183-G185 VanDerWaalsContact C-N 3.27Å; G185-R205 PolarHBondContact O-N 3.21Å
186R98.8Very high96.6Very high41 Ų4136.7 Ų36.716%0.15522%0.223CC..EExtended strand (participates in β ladder)trans-126135.8-179.7176.9172.1-70.4168.34113.4A71 L72 D162 A163 I164 I188 Q202 I203 D204A71-R186 VanDerWaalsContact O-CD 3.25Å; A71-R186 WeakPolarHBondContact O-CD 3.2Å; A71-R186 PolarHBondContact O-NH1 3.27Å; L72-R186 HydrophobicContact CD2-CB 4.17Å; L72-R186 HydrophobicContact CD2-CG 3.78Å; D162-R186 PolarHBondContact O-N 3.04Å; A163-R186 CarbonylContact C-O 3.57Å; A163-R186 VanDerWaalsContact CA-O 3.24Å; A163-R186 WeakPolarHBondContact CA-O 3.35Å; I164-R186 PolarHBondContact N-O 3.3Å; R186-I188 HydrophobicContact CG-CD1 4.33Å; R186-I188 HydrophobicContact CG-CG1 4.37Å; R186-Q202 HydrophobicContact CG-CG 4.02Å; R186-Q202 VanDerWaalsContact CZ-NE2 3.31Å; R186-Q202 VanDerWaalsContact NE-CD 3.34Å; R186-I203 CarbonylContact C-O 3.55Å; R186-I203 WeakPolarHBondContact CA-O 3.49Å; R186-D204 IonicContact CZ-OD1 2.78Å; R186-D204 VanDerWaalsContact CZ-OD1 3.25Å; R186-D204 IonicContact NE-OD1 3.28Å; R186-D204 PolarHBondContact NE-OD1 3.49Å; R186-D204 IonicContact NE-OD2 3.56Å; R186-D204 IonicContact NH2-OD1 3.67Å; R186-D204 PolarHBondContact NH2-OD1 3.45Å; R186-D204 IonicContact NH2-OD2 2.63Å
187L98.8Very high96.3Very high0 Ų043.1 Ų43.10%025%0.254CS..EExtended strand (participates in β ladder)trans-112.1132.9170.2-179.9159.1000110.3I164 I173 L177 L181 C189 Q202 I203I164-L187 HydrophobicContact CB-CB 4.21Å; I164-L187 HydrophobicContact CB-CD1 4.25Å; I164-L187 HydrophobicContact CB-CG 4.07Å; I164-L187 HydrophobicContact CD1-CD1 4.45Å; I164-L187 HydrophobicContact CG2-CD1 4.14Å; I164-L187 HydrophobicContact CG2-CG 4.17Å; I164-L187 CarbonylContact O-C 3.58Å; I164-L187 VanDerWaalsContact O-CA 3.25Å; I164-L187 WeakPolarHBondContact O-CA 3.31Å; I173-L187 HydrophobicContact CD1-CD2 4.3Å; I173-L187 HydrophobicContact CG2-CD1 4.13Å; I173-L187 HydrophobicContact CG2-CD2 4.06Å; L177-L187 HydrophobicContact CB-CD1 3.75Å; L181-L187 HydrophobicContact CD1-CB 4.48Å; L181-L187 HydrophobicContact CD2-CB 4.05Å; L187-C189 HydrophobicContact CD2-CB 3.45Å; L187-C189 VanDerWaalsContact CD2-CB 3.45Å; L187-Q202 CarbonylContact O-C 3.54Å; L187-Q202 WeakPolarHBondContact O-CA 3.19Å; L187-I203 HydrophobicContact CB-CB 4.35Å; L187-I203 PolarHBondContact N-O 3.26Å; L187-I203 PolarHBondContact O-N 2.82Å
188I98.7Very high96.3Very high0 Ų043.7 Ų43.70%026%0.257CS..EExtended strand (participates in β ladder)trans-116.4120.5171.2-62.7-64.5000108.8A71 L72 I164 H165 V166 R186 L200 V201 Q202 L216A71-I188 HydrophobicContact CB-CD1 3.71Å; A71-I188 HydrophobicContact CB-CG1 3.91Å; L72-I188 HydrophobicContact CD1-CG1 4.36Å; L72-I188 HydrophobicContact CD2-CB 4.43Å; L72-I188 HydrophobicContact CD2-CG1 3.56Å; L72-I188 HydrophobicContact CG-CG1 3.8Å; I164-I188 PolarHBondContact O-N 3.14Å; H165-I188 CarbonylContact C-O 3.5Å; H165-I188 WeakPolarHBondContact CA-O 3.33Å; V166-I188 PolarHBondContact N-O 2.73Å; R186-I188 HydrophobicContact CG-CD1 4.33Å; R186-I188 HydrophobicContact CG-CG1 4.37Å; I188-L200 HydrophobicContact CG2-CD1 3.72Å; I188-L200 HydrophobicContact CG2-CD2 4.25Å; I188-L200 HydrophobicContact CG2-CG 4Å; I188-V201 WeakPolarHBondContact CA-O 3.37Å; I188-Q202 HydrophobicContact CD1-CB 3.68Å; I188-Q202 HydrophobicContact CD1-CG 3.77Å; I188-L216 HydrophobicContact CD1-CD1 4Å
189C98.4Very high96.2Very high0 Ų042.7 Ų42.70%026%0.257CS..EExtended strand (participates in β ladder)trans-147.2130.4-176.6-179.70000111.3V166 I173 L187 E191 V201V166-C189 HydrophobicContact CB-CB 3.85Å; V166-C189 VanDerWaalsContact CB-SG 3.6Å; V166-C189 HydrophobicContact CG2-CB 3.77Å; I173-C189 HydrophobicContact CD1-CB 4Å; I173-C189 HydrophobicContact CG1-CB 4.05Å; L187-C189 HydrophobicContact CD2-CB 3.45Å; L187-C189 VanDerWaalsContact CD2-CB 3.45Å; C189-E191 PolarHBondContact O-N 3.46Å; C189-V201 PolarHBondContact N-O 2.88Å; C189-V201 WeakPolarHBondContact O-CB 3.24Å; C189-V201 PolarHBondContact O-N 2.85Å
190P97.9Very high96.2Very high0 Ų036.3 Ų36.30%023%0.227CC..EExtended strand (participates in β ladder)trans-62.8124.6163.7-15.628.7000110V166 A169 A170 A199 L200 V219 Y221V166-P190 WeakPolarHBondContact O-CD 3.47Å; A169-P190 CarbonylContact C-O 3.52Å; A169-P190 VanDerWaalsContact CA-O 3.3Å; A169-P190 WeakPolarHBondContact CA-O 3.49Å; A169-P190 HydrophobicContact CB-CB 4.11Å; A170-P190 PolarHBondContact N-O 3.47Å; P190-A199 CarbonylContact C-O 3.59Å; P190-A199 WeakPolarHBondContact CA-O 3.2Å; P190-L200 HydrophobicContact CG-CD1 3.96Å; P190-V219 HydrophobicContact CB-CG2 3.9Å; P190-Y221 HydrophobicContact CB-CD2 3.93Å; P190-Y221 HydrophobicContact CB-CE2 4.42Å; P190-Y221 HydrophobicContact CB-CG 4.01Å; P190-Y221 HydrophobicContact CG-CD1 3.72Å; P190-Y221 HydrophobicContact CG-CD2 3.62Å; P190-Y221 HydrophobicContact CG-CE1 3.81Å; P190-Y221 HydrophobicContact CG-CE2 3.75Å; P190-Y221 HydrophobicContact CG-CG 3.61Å
191E97.9Very high96.2Very high35 Ų3535.3 Ų35.316%0.16422%0.222CC..EExtended strand (participates in β ladder)trans-123.4131.9-179.9-171.2174.4-153.100110.4A170 I173 C189 Q198 A199 V201 R213A170-E191 VanDerWaalsContact O-CA 3.27Å; A170-E191 WeakPolarHBondContact O-CA 3.26Å; I173-E191 HydrophobicContact CD1-CB 4.32Å; I173-E191 HydrophobicContact CG1-CB 4.27Å; I173-E191 HydrophobicContact CG1-CG 4.21Å; I173-E191 PolarHBondContact N-OE1 3.3Å; C189-E191 PolarHBondContact O-N 3.46Å; E191-Q198 WeakPolarHBondContact O-CA 3.38Å; E191-A199 PolarHBondContact N-O 3.05Å; E191-A199 PolarHBondContact O-N 2.89Å; E191-V201 HydrophobicContact CB-CB 4.39Å; E191-V201 HydrophobicContact CB-CG2 3.76Å; E191-R213 IonicContact OE2-CZ 2.72Å; E191-R213 IonicContact OE2-NE 3.33Å; E191-R213 PolarHBondContact OE2-NE 3.38Å; E191-R213 VanDerWaalsContact OE2-NE 3.14Å; E191-R213 IonicContact OE2-NH2 2.75Å; E191-R213 PolarHBondContact OE2-NH2 2.98Å
192G95.9Very high96.2Very high10 Ų1036.4 Ų36.410%0.10323%0.227CC..SBendtrans155.2163.6177.100000112.7A170 P171A170-G192 PolarHBondContact O-N 3.04Å; P171-G192 WeakPolarHBondContact CA-O 3.44Å
193P91.8Very high96.2Very high79 Ų7934 Ų3451%0.51322%0.218SC..  trans-65.9149.1178.828.6-34.3000111.3G195 G196P193-G195 PolarHBondContact O-N 2.88Å; P193-G196 PolarHBondContact O-N 3.16Å; P193-G196 VanDerWaalsContact O-N 3.1Å
194E88.1Confident96.2Very high101 Ų10131.3 Ų31.347%0.47220%0.204SC..THydrogen-bonded Turntrans-61.6135.2173.1-173.5174.3153.700111.1G196 P223 R229E194-G196 PolarHBondContact O-N 3.44Å; E194-G196 VanDerWaalsContact O-N 3.13Å; E194-P223 HydrophobicContact CG-CB 4.25Å; E194-P223 HydrophobicContact CG-CG 4.38Å; E194-P223 WeakPolarHBondContact OE2-CB 3.47Å; E194-R229 IonicContact OE1-NH2 2.76Å; E194-R229 IonicContact OE2-CZ 3.85Å; E194-R229 IonicContact OE2-NH1 3.56Å; E194-R229 PolarHBondContact OE2-NH1 3.08Å; E194-R229 IonicContact OE2-NH2 3.08Å; E194-R229 PolarHBondContact OE2-NH2 3.29Å
195G85.9Confident96.2Very high86 Ų8632.7 Ų32.789%0.88720%0.198SC*.THydrogen-bonded Turntrans69.30.8-175.800000114.7P193P193-G195 PolarHBondContact O-N 2.88Å
196G90.9Very high96.2Very high26 Ų2635.5 Ų35.527%0.26821%0.212SC..SBendtrans-108.6-169.8175.800000113.2P193 E194 Q198P193-G196 PolarHBondContact O-N 3.16Å; P193-G196 VanDerWaalsContact O-N 3.1Å; E194-G196 PolarHBondContact O-N 3.44Å; E194-G196 VanDerWaalsContact O-N 3.13Å; G196-Q198 PolarHBondContact O-N 3.04Å
197N93.8Very high96.1Very high155 Ų15541 Ų4183%0.82924%0.24SC*.  trans-70.1124.9177-68.1-24.2000110.1
198Q96.8Very high96Very high12 Ų1247 Ų476%0.05627%0.272CS..EExtended strand (participates in β ladder)trans-114.2148.6174.3-56.8164.2-1.500109.6A169 E191 G196 G218 V219 Y221A169-Q198 HydrophobicContact CB-CG 4.14Å; E191-Q198 WeakPolarHBondContact O-CA 3.38Å; G196-Q198 PolarHBondContact O-N 3.04Å; Q198-G218 WeakPolarHBondContact O-CA 3.37Å; Q198-V219 HydrophobicContact CB-CG2 4.24Å; Q198-V219 WeakPolarHBondContact CB-O 3.25Å; Q198-V219 PolarHBondContact O-N 3.04Å; Q198-Y221 PolarHBondContact NE2-O 2.93Å
199A97Very high95.9Very high22 Ų2248.2 Ų48.218%0.18228%0.284CS..EExtended strand (participates in β ladder)trans-123.2141.4173.100000110.1P190 E191 V201 S215 M217P190-A199 CarbonylContact C-O 3.59Å; P190-A199 WeakPolarHBondContact CA-O 3.2Å; E191-A199 PolarHBondContact N-O 3.05Å; E191-A199 PolarHBondContact O-N 2.89Å; A199-V201 HydrophobicContact CB-CG2 4.45Å; A199-V201 PolarHBondContact O-N 3.04Å; A199-S215 WeakPolarHBondContact CB-OG 3.21Å; A199-M217 CarbonylContact C-O 3.56Å; A199-M217 VanDerWaalsContact CA-O 3.3Å; A199-M217 WeakPolarHBondContact CA-O 3.38Å
200L97.6Very high95.9Very high4 Ų450.5 Ų50.52%0.02130%0.3CS..EExtended strand (participates in β ladder)trans-72.4116.8166.7-167.368.8000107.9M64 I188 P190 L216 M217 V219M64-L200 HydrophobicContact CE-CD2 4.29Å; I188-L200 HydrophobicContact CG2-CD1 3.72Å; I188-L200 HydrophobicContact CG2-CD2 4.25Å; I188-L200 HydrophobicContact CG2-CG 4Å; P190-L200 HydrophobicContact CG-CD1 3.96Å; L200-L216 HydrophobicContact CB-CB 4.48Å; L200-L216 HydrophobicContact CD2-CD1 4.2Å; L200-L216 HydrophobicContact CG-CD1 4.39Å; L200-L216 WeakPolarHBondContact O-CB 3.47Å; L200-L216 PolarHBondContact O-N 3.1Å; L200-M217 HydrophobicContact CB-CG 4.02Å; L200-M217 HydrophobicContact CD2-CG 4.37Å; L200-M217 HydrophobicContact CD2-SD 4.46Å; L200-M217 PolarHBondContact N-O 3.45Å; L200-V219 HydrophobicContact CB-CG1 3.87Å; L200-V219 HydrophobicContact CB-CG2 4.25Å
201V98.3Very high95.9Very high0 Ų054.7 Ų54.70%032%0.318CS..EExtended strand (participates in β ladder)trans-108.9137.4-175.7175.90000109.6I173 I188 C189 E191 A199 I203 R213 K214I173-V201 HydrophobicContact CD1-CB 4.16Å; I173-V201 HydrophobicContact CD1-CG1 3.93Å; I188-V201 WeakPolarHBondContact CA-O 3.37Å; C189-V201 PolarHBondContact N-O 2.88Å; C189-V201 WeakPolarHBondContact O-CB 3.24Å; C189-V201 PolarHBondContact O-N 2.85Å; E191-V201 HydrophobicContact CB-CB 4.39Å; E191-V201 HydrophobicContact CB-CG2 3.76Å; A199-V201 HydrophobicContact CB-CG2 4.45Å; A199-V201 PolarHBondContact O-N 3.04Å; V201-I203 HydrophobicContact CG1-CG1 4.08Å; V201-R213 HydrophobicContact CG1-CG 3.65Å; V201-K214 WeakPolarHBondContact CA-O 3.45Å
202Q98.6Very high95.9Very high22 Ų2258.2 Ų58.210%0.10334%0.335CS..EExtended strand (participates in β ladder)trans-103.5131.9167.7-178.8-179.5-5700109.4R186 L187 I188 D204 R213 K214 L216R186-Q202 HydrophobicContact CG-CG 4.02Å; R186-Q202 VanDerWaalsContact CZ-NE2 3.31Å; R186-Q202 VanDerWaalsContact NE-CD 3.34Å; L187-Q202 CarbonylContact O-C 3.54Å; L187-Q202 WeakPolarHBondContact O-CA 3.19Å; I188-Q202 HydrophobicContact CD1-CB 3.68Å; I188-Q202 HydrophobicContact CD1-CG 3.77Å; Q202-D204 PolarHBondContact NE2-OD2 2.89Å; Q202-R213 CarbonylContact O-C 3.5Å; Q202-R213 WeakPolarHBondContact O-CA 3.4Å; Q202-K214 HydrophobicContact CB-CB 4.45Å; Q202-K214 PolarHBondContact N-O 3.41Å; Q202-K214 PolarHBondContact O-N 3.32Å; Q202-L216 HydrophobicContact CB-CD1 4.1Å; Q202-L216 HydrophobicContact CB-CD2 4.13Å; Q202-L216 HydrophobicContact CB-CG 4.14Å
203I98.6Very high96Very high10 Ų1064.6 Ų64.65%0.05136%0.356CS..EExtended strand (participates in β ladder)trans-122.1125.4169.3-62.9-177.2000108.3I173 K178 R186 L187 V201 F211 Q212 R213I173-I203 HydrophobicContact CB-CD1 4.44Å; I173-I203 HydrophobicContact CD1-CD1 3.5Å; I173-I203 HydrophobicContact CD1-CG1 4.21Å; I173-I203 HydrophobicContact CG2-CD1 4.25Å; K178-I203 HydrophobicContact CD-CD1 4.2Å; R186-I203 CarbonylContact C-O 3.55Å; R186-I203 WeakPolarHBondContact CA-O 3.49Å; L187-I203 HydrophobicContact CB-CB 4.35Å; L187-I203 PolarHBondContact N-O 3.26Å; L187-I203 PolarHBondContact O-N 2.82Å; V201-I203 HydrophobicContact CG1-CG1 4.08Å; I203-F211 HydrophobicContact CG2-CB 4.06Å; I203-F211 HydrophobicContact CG2-CD1 3.7Å; I203-F211 HydrophobicContact CG2-CG 4.27Å; I203-Q212 CarbonylContact C-O 3.56Å; I203-Q212 VanDerWaalsContact CA-O 3.28Å; I203-Q212 WeakPolarHBondContact CA-O 3.27Å; I203-R213 HydrophobicContact CG1-CB 4.5Å; I203-R213 HydrophobicContact CG1-CG 4.26Å
204D98.7Very high96.3Very high17 Ų1766.7 Ų66.79%0.09136%0.357CS..EExtended strand (participates in β ladder)trans-108.8131.7172.2-59.9-80.7000108.8R186 Q202 L206 F211 Q212R186-D204 IonicContact CZ-OD1 2.78Å; R186-D204 VanDerWaalsContact CZ-OD1 3.25Å; R186-D204 IonicContact NE-OD1 3.28Å; R186-D204 PolarHBondContact NE-OD1 3.49Å; R186-D204 IonicContact NE-OD2 3.56Å; R186-D204 IonicContact NH2-OD1 3.67Å; R186-D204 PolarHBondContact NH2-OD1 3.45Å; R186-D204 IonicContact NH2-OD2 2.63Å; Q202-D204 PolarHBondContact NE2-OD2 2.89Å; D204-L206 HydrophobicContact CB-CD2 4.44Å; D204-F211 WeakPolarHBondContact O-CA 3.13Å; D204-Q212 PolarHBondContact N-O 2.79Å; D204-Q212 PolarHBondContact O-N 3.09Å
205R98.6Very high96.8Very high65 Ų6565.1 Ų65.125%0.24536%0.357CS..EExtended strand (participates in β ladder)trans-87112.6171.3-169.6176.8-172.8176.82.1108.8E179 L181 K182 I183 G184 G185 F211E179-R205 PolarHBondContact O-NH1 2.9Å; L181-R205 HydrophobicContact CD2-CB 4Å; L181-R205 HydrophobicContact CG-CB 4.38Å; L181-R205 WeakPolarHBondContact O-CD 3.47Å; L181-R205 PolarHBondContact O-NH1 3.27Å; K182-R205 WeakPolarHBondContact O-CB 3.46Å; I183-R205 HydrophobicContact CD1-CG 4.11Å; G184-R205 VanDerWaalsContact CA-O 3.28Å; G184-R205 WeakPolarHBondContact CA-O 3.46Å; G184-R205 PolarHBondContact N-O 2.68Å; G185-R205 PolarHBondContact O-N 3.21Å; R205-F211 HydrophobicContact CB-CD1 4.01Å; R205-F211 HydrophobicContact CB-CE1 3.8Å; R205-F211 HydrophobicContact CG-CD1 4.12Å; R205-F211 HydrophobicContact CG-CE1 3.67Å; R205-F211 HydrophobicContact CG-CZ 4.18Å
206L98.4Very high97.3Very high60 Ų6064 Ų6431%0.31433%0.33SS..  trans-76.8169-174.6-57.6-171.3000112.2I183 D204 D208 G209 S210 Q212I183-L206 WeakPolarHBondContact CD1-O 3.43Å; D204-L206 HydrophobicContact CB-CD2 4.44Å; L206-D208 WeakPolarHBondContact CB-OD1 3.42Å; L206-D208 PolarHBondContact O-N 3.38Å; L206-G209 PolarHBondContact O-N 3.13Å; L206-S210 PolarHBondContact N-O 3.33Å; L206-Q212 HydrophobicContact CD1-CB 4.11Å; L206-Q212 HydrophobicContact CD2-CB 3.97Å; L206-Q212 HydrophobicContact CG-CB 4.12Å
207Q97.6Very high97.4Very high157 Ų15765.7 Ų65.773%0.73433%0.332SS*.THydrogen-bonded Turntrans-61.5-29.2-177.9-68.3-61.9-38.300113.8G209Q207-G209 PolarHBondContact O-N 2.97Å
208D97.4Very high97.5Very high127 Ų12761.2 Ų61.268%0.67932%0.322SS*.THydrogen-bonded Turntrans-82.92.5175.766.3-3.2000113.4L206 S210L206-D208 WeakPolarHBondContact CB-OD1 3.42Å; L206-D208 PolarHBondContact O-N 3.38Å; D208-S210 VanDerWaalsContact C-N 3.29Å; D208-S210 PolarHBondContact O-N 2.95Å; D208-S210 VanDerWaalsContact OD1-CB 3.22Å; D208-S210 WeakPolarHBondContact OD1-CB 3.2Å; D208-S210 PolarHBondContact OD1-N 3.48Å; D208-S210 PolarHBondContact OD1-OG 3.44Å; D208-S210 PolarHBondContact OD2-OG 3.43Å
209G96.5Very high97.4Very high24 Ų2461.3 Ų61.325%0.24732%0.324CS..SBendtrans83.4-4.3-177.500000114.9L206 Q207L206-G209 PolarHBondContact O-N 3.13Å; Q207-G209 PolarHBondContact O-N 2.97Å
210S98Very high97.2Very high49 Ų4966.8 Ų66.834%0.34335%0.348SS..  trans-73.7167.5173.773.60000111.8L206 D208L206-S210 PolarHBondContact N-O 3.33Å; D208-S210 VanDerWaalsContact C-N 3.29Å; D208-S210 PolarHBondContact O-N 2.95Å; D208-S210 VanDerWaalsContact OD1-CB 3.22Å; D208-S210 WeakPolarHBondContact OD1-CB 3.2Å; D208-S210 PolarHBondContact OD1-N 3.48Å; D208-S210 PolarHBondContact OD1-OG 3.44Å; D208-S210 PolarHBondContact OD2-OG 3.43Å
211F98.1Very high97Very high87 Ų8767.7 Ų67.738%0.38235%0.352SS..EExtended strand (participates in β ladder)trans-114.7125.6-179.7-64.7-79.6000110.9K178 I203 D204 R205K178-F211 HydrophobicContact CB-CE1 3.91Å; K178-F211 HydrophobicContact CB-CE2 4.45Å; K178-F211 HydrophobicContact CB-CZ 3.81Å; K178-F211 HydrophobicContact CG-CE1 4.45Å; K178-F211 WeakPolarHBondContact O-CZ 3.48Å; I203-F211 HydrophobicContact CG2-CB 4.06Å; I203-F211 HydrophobicContact CG2-CD1 3.7Å; I203-F211 HydrophobicContact CG2-CG 4.27Å; D204-F211 WeakPolarHBondContact O-CA 3.13Å; R205-F211 HydrophobicContact CB-CD1 4.01Å; R205-F211 HydrophobicContact CB-CE1 3.8Å; R205-F211 HydrophobicContact CG-CD1 4.12Å; R205-F211 HydrophobicContact CG-CE1 3.67Å; R205-F211 HydrophobicContact CG-CZ 4.18Å
212Q98.2Very high96.7Very high110 Ų11070.2 Ų70.251%0.51437%0.367SS..EExtended strand (participates in β ladder)trans-96.6135.2169.2-179.3174.785.700109.6I203 D204 L206I203-Q212 CarbonylContact C-O 3.56Å; I203-Q212 VanDerWaalsContact CA-O 3.28Å; I203-Q212 WeakPolarHBondContact CA-O 3.27Å; D204-Q212 PolarHBondContact N-O 2.79Å; D204-Q212 PolarHBondContact O-N 3.09Å; L206-Q212 HydrophobicContact CD1-CB 4.11Å; L206-Q212 HydrophobicContact CD2-CB 3.97Å; L206-Q212 HydrophobicContact CG-CB 4.12Å
213R98Very high96.5Very high144 Ų14470.7 Ų70.754%0.54337%0.372SS..EExtended strand (participates in β ladder)trans-120.2139.7-177.7-175.2175.6175.5-82.82.4111.3E191 V201 Q202 I203E191-R213 IonicContact OE2-CZ 2.72Å; E191-R213 IonicContact OE2-NE 3.33Å; E191-R213 PolarHBondContact OE2-NE 3.38Å; E191-R213 VanDerWaalsContact OE2-NE 3.14Å; E191-R213 IonicContact OE2-NH2 2.75Å; E191-R213 PolarHBondContact OE2-NH2 2.98Å; V201-R213 HydrophobicContact CG1-CG 3.65Å; Q202-R213 CarbonylContact O-C 3.5Å; Q202-R213 WeakPolarHBondContact O-CA 3.4Å; I203-R213 HydrophobicContact CG1-CB 4.5Å; I203-R213 HydrophobicContact CG1-CG 4.26Å
214K97.8Very high96.4Very high123 Ų12371.3 Ų71.354%0.53538%0.375SS..EExtended strand (participates in β ladder)trans-138.6134.5173.5-176.6-179.5177.4-176.20110.9V201 Q202 L216V201-K214 WeakPolarHBondContact CA-O 3.45Å; Q202-K214 HydrophobicContact CB-CB 4.45Å; Q202-K214 PolarHBondContact N-O 3.41Å; Q202-K214 PolarHBondContact O-N 3.32Å; K214-L216 HydrophobicContact CD-CD2 3.93Å; K214-L216 HydrophobicContact CG-CD2 4.11Å
215S97.3Very high96.2Very high67 Ų6770.9 Ų70.947%0.46937%0.373SS..EExtended strand (participates in β ladder)trans-84.5129.2166.5-175.30000109.3A199A199-S215 WeakPolarHBondContact CB-OG 3.21Å
216L96.4Very high96Very high62 Ų6270.4 Ų70.433%0.32538%0.376SS..EExtended strand (participates in β ladder)trans-96.3-51.8-175.8-58.3-177.9000111.8I188 L200 Q202 K214I188-L216 HydrophobicContact CD1-CD1 4Å; L200-L216 HydrophobicContact CB-CB 4.48Å; L200-L216 HydrophobicContact CD2-CD1 4.2Å; L200-L216 HydrophobicContact CG-CD1 4.39Å; L200-L216 WeakPolarHBondContact O-CB 3.47Å; L200-L216 PolarHBondContact O-N 3.1Å; Q202-L216 HydrophobicContact CB-CD1 4.1Å; Q202-L216 HydrophobicContact CB-CD2 4.13Å; Q202-L216 HydrophobicContact CB-CG 4.14Å; K214-L216 HydrophobicContact CD-CD2 3.93Å; K214-L216 HydrophobicContact CG-CD2 4.11Å
217M94.8Very high95.6Very high62 Ų6270.6 Ų70.631%0.30537%0.374SS..EExtended strand (participates in β ladder)trans-164.9161.6-175.859.4-166.9-68.900111.3Y67 A199 L200 V219Y67-M217 HydrophobicContact CD1-SD 4.4Å; Y67-M217 HydrophobicContact CD2-CE 4.13Å; Y67-M217 HydrophobicContact CD2-SD 4.1Å; Y67-M217 HydrophobicContact CE1-SD 4.48Å; Y67-M217 HydrophobicContact CE2-CE 3.76Å; Y67-M217 HydrophobicContact CE2-SD 4.18Å; Y67-M217 HydrophobicContact CG-SD 4.23Å; A199-M217 CarbonylContact C-O 3.56Å; A199-M217 VanDerWaalsContact CA-O 3.3Å; A199-M217 WeakPolarHBondContact CA-O 3.38Å; L200-M217 HydrophobicContact CB-CG 4.02Å; L200-M217 HydrophobicContact CD2-CG 4.37Å; L200-M217 HydrophobicContact CD2-SD 4.46Å; L200-M217 PolarHBondContact N-O 3.45Å; M217-V219 HydrophobicContact CG-CG1 4.1Å
218G94.8Very high95.3Very high61 Ų6168.1 Ų68.163%0.62937%0.366SS*.EExtended strand (participates in β ladder)trans-72.6141.216900000111.5Q198Q198-G218 WeakPolarHBondContact O-CA 3.37Å
219V94.3Very high95Very high15 Ų1568.8 Ų68.89%0.09136%0.359CS..EExtended strand (participates in β ladder)trans-144.3169.1179.7-65.60000110.7M64 P190 Q198 L200 M217 Y221M64-V219 HydrophobicContact CE-CG1 3.74Å; M64-V219 HydrophobicContact SD-CG1 4.33Å; P190-V219 HydrophobicContact CB-CG2 3.9Å; Q198-V219 HydrophobicContact CB-CG2 4.24Å; Q198-V219 WeakPolarHBondContact CB-O 3.25Å; Q198-V219 PolarHBondContact O-N 3.04Å; L200-V219 HydrophobicContact CB-CG1 3.87Å; L200-V219 HydrophobicContact CB-CG2 4.25Å; M217-V219 HydrophobicContact CG-CG1 4.1Å; V219-Y221 HydrophobicContact CB-CD2 3.93Å; V219-Y221 HydrophobicContact CB-CE2 3.88Å; V219-Y221 HydrophobicContact CG1-CE2 4.27Å; V219-Y221 HydrophobicContact CG2-CD2 3.89Å; V219-Y221 HydrophobicContact CG2-CE2 4.07Å
220I92.3Very high94.8Very high136 Ų13669.4 Ų69.470%0.69736%0.355SS*.  trans-135.7120.5169.1-61.8-66.8000108
221Y93.4Very high94.4Very high24 Ų2467.7 Ų67.79%0.09434%0.342CS..  trans-129.1158.4-179.9-84.5-113000110.2M64 G167 P190 Q198 V219M64-Y221 HydrophobicContact CE-CE2 3.85Å; M64-Y221 WeakPolarHBondContact CE-OH 3.49Å; M64-Y221 HydrophobicContact CG-CE2 4.48Å; G167-Y221 WeakPolarHBondContact O-CD1 3.42Å; P190-Y221 HydrophobicContact CB-CD2 3.93Å; P190-Y221 HydrophobicContact CB-CE2 4.42Å; P190-Y221 HydrophobicContact CB-CG 4.01Å; P190-Y221 HydrophobicContact CG-CD1 3.72Å; P190-Y221 HydrophobicContact CG-CD2 3.62Å; P190-Y221 HydrophobicContact CG-CE1 3.81Å; P190-Y221 HydrophobicContact CG-CE2 3.75Å; P190-Y221 HydrophobicContact CG-CG 3.61Å; Q198-Y221 PolarHBondContact NE2-O 2.93Å; V219-Y221 HydrophobicContact CB-CD2 3.93Å; V219-Y221 HydrophobicContact CB-CE2 3.88Å; V219-Y221 HydrophobicContact CG1-CE2 4.27Å; V219-Y221 HydrophobicContact CG2-CD2 3.89Å; V219-Y221 HydrophobicContact CG2-CE2 4.07Å
222V92.6Very high93.5Very high52 Ų5264.5 Ų64.532%0.31533%0.334SS..  trans-62.6150.9165-62.60000110A168 A169A168-V222 CarbonylContact C-O 3.54Å; A168-V222 WeakPolarHBondContact CA-O 3.18Å; A168-V222 HydrophobicContact CB-CG2 4.39Å; A169-V222 PolarHBondContact N-O 2.94Å
223P94.8Very high92Very high32 Ų3264.1 Ų64.121%0.20834%0.341CS..BIsolated β-bridgetrans-68.6142.8-177.328.7-36.1000112.3E194 T225E194-P223 HydrophobicContact CG-CB 4.25Å; E194-P223 HydrophobicContact CG-CG 4.38Å; E194-P223 WeakPolarHBondContact OE2-CB 3.47Å; P223-T225 HydrophobicContact CG-CG2 4.41Å; P223-T225 WeakPolarHBondContact O-CG2 3.45Å; P223-T225 PolarHBondContact O-N 3.35Å
224L96.5Very high90.1Very high24 Ų2467.8 Ų67.813%0.12636%0.355CS..  trans-72.8109165.4-177.767.9000108V85 R152 V166 A168 A169 A170 P174V85-L224 HydrophobicContact CG1-CD1 3.98Å; R152-L224 HydrophobicContact CG-CD1 4.4Å; R152-L224 HydrophobicContact CG-CD2 3.98Å; R152-L224 HydrophobicContact CG-CG 3.9Å; V166-L224 HydrophobicContact CG1-CD1 4.24Å; V166-L224 HydrophobicContact CG1-CD2 4.25Å; A168-L224 HydrophobicContact CB-CB 3.93Å; A168-L224 HydrophobicContact CB-CD1 4.15Å; A169-L224 WeakPolarHBondContact O-CB 3.47Å; A169-L224 PolarHBondContact O-N 3.19Å; A170-L224 HydrophobicContact CB-CB 4.34Å; A170-L224 HydrophobicContact CB-CD2 3.86Å; P174-L224 HydrophobicContact CG-CD2 3.93Å
225T94.8Very high88Confident7 Ų765.1 Ų65.14%0.04335%0.347CS..  trans-145.6179.1-164.8-169.60000111.5H111 P223 R229 Q230H111-T225 PolarHBondContact CE1-O 2.85Å; H111-T225 PolarHBondContact ND1-O 3.44Å; P223-T225 HydrophobicContact CG-CG2 4.41Å; P223-T225 WeakPolarHBondContact O-CG2 3.45Å; P223-T225 PolarHBondContact O-N 3.35Å; T225-R229 WeakPolarHBondContact OG1-CB 3.4Å; T225-R229 WeakPolarHBondContact OG1-CD 3.08Å; T225-R229 VanDerWaalsContact OG1-CG 3.31Å; T225-R229 WeakPolarHBondContact OG1-CG 3.28Å; T225-Q230 HydrophobicContact CG2-CB 3.88Å
226D93.6Very high85.6Confident56 Ų5666.3 Ų66.330%0.29935%0.345SS..  trans-90.4166.1167.155.369.7000112.9R152 D228 R229 Q230R152-D226 IonicContact NH1-OD2 2.65Å; D226-D228 PolarHBondContact O-N 3.12Å; D226-D228 PolarHBondContact OD1-N 3.32Å; D226-R229 PolarHBondContact O-N 2.92Å; D226-R229 VanDerWaalsContact OD1-CB 3.25Å; D226-R229 WeakPolarHBondContact OD1-CB 3.42Å; D226-R229 PolarHBondContact OD1-N 3.19Å; D226-Q230 PolarHBondContact O-N 3.44Å; D226-Q230 VanDerWaalsContact O-N 3.12Å
227K91Very high83.1Confident64 Ų6472.5 Ų72.528%0.27836%0.364SS..Hα-helixtrans-55.6-49.2-179.9177.2168.4177.3162.50111.6I112 E114 R229 Q230 V231I112-K227 HydrophobicContact CG1-CB 4.43Å; I112-K227 HydrophobicContact CG1-CD 4.32Å; I112-K227 HydrophobicContact CG1-CG 4.05Å; E114-K227 IonicContact OE1-NZ 3.81Å; E114-K227 PolarHBondContact OE1-NZ 2.98Å; E114-K227 VanDerWaalsContact OE1-NZ 3.08Å; E114-K227 IonicContact OE2-NZ 3.8Å; E114-K227 PolarHBondContact OE2-NZ 3.1Å; K227-R229 VanDerWaalsContact C-N 3.31Å; K227-R229 PolarHBondContact O-N 2.95Å; K227-Q230 PolarHBondContact O-N 3.02Å; K227-Q230 VanDerWaalsContact O-N 3.1Å; K227-V231 HydrophobicContact CG-CG2 4.27Å; K227-V231 WeakPolarHBondContact O-CG2 3.46Å; K227-V231 PolarHBondContact O-N 3.14Å
228D91.2Very high80.8Confident104 Ų10476.1 Ų76.156%0.55638%0.384SS*.Hα-helixtrans-60.5-42-174.5-71.2-25.1000112D226 G232 Q236D226-D228 PolarHBondContact O-N 3.12Å; D226-D228 PolarHBondContact OD1-N 3.32Å; D228-G232 WeakPolarHBondContact O-CA 3.19Å; D228-G232 PolarHBondContact O-N 3.46Å; D228-Q236 PolarHBondContact OD1-NE2 3.03Å; D228-Q236 VanDerWaalsContact OD1-NE2 3.14Å
229R91.1Very high78.5Confident142 Ų14278.1 Ų78.154%0.53638%0.38SS..Hα-helixtrans-69.6-35.3176.3-178.4164.9-173.1-87.4-4.6112.8E194 T225 D226 K227E194-R229 IonicContact OE1-NH2 2.76Å; E194-R229 IonicContact OE2-CZ 3.85Å; E194-R229 IonicContact OE2-NH1 3.56Å; E194-R229 PolarHBondContact OE2-NH1 3.08Å; E194-R229 IonicContact OE2-NH2 3.08Å; E194-R229 PolarHBondContact OE2-NH2 3.29Å; T225-R229 WeakPolarHBondContact OG1-CB 3.4Å; T225-R229 WeakPolarHBondContact OG1-CD 3.08Å; T225-R229 VanDerWaalsContact OG1-CG 3.31Å; T225-R229 WeakPolarHBondContact OG1-CG 3.28Å; D226-R229 PolarHBondContact O-N 2.92Å; D226-R229 VanDerWaalsContact OD1-CB 3.25Å; D226-R229 WeakPolarHBondContact OD1-CB 3.42Å; D226-R229 PolarHBondContact OD1-N 3.19Å; K227-R229 VanDerWaalsContact C-N 3.31Å; K227-R229 PolarHBondContact O-N 2.95Å
230Q93Very high75.8Confident36 Ų3687.4 Ų87.417%0.16843%0.429CS..Hα-helixtrans-73.3-48.6-178.5-178.3162.2-49.900112.9Y55 A56 H111 I112 T225 D226 K227Y55-Q230 PolarHBondContact O-NE2 2.65Å; A56-Q230 HydrophobicContact CB-CG 4.08Å; H111-Q230 PolarHBondContact CE1-OE1 2.81Å; H111-Q230 VanDerWaalsContact CE1-OE1 3.3Å; H111-Q230 PolarHBondContact NE2-OE1 2.96Å; I112-Q230 HydrophobicContact CD1-CG 4.25Å; T225-Q230 HydrophobicContact CG2-CB 3.88Å; D226-Q230 PolarHBondContact O-N 3.44Å; D226-Q230 VanDerWaalsContact O-N 3.12Å; K227-Q230 PolarHBondContact O-N 3.02Å; K227-Q230 VanDerWaalsContact O-N 3.1Å
231V88.3Confident74.9Confident13 Ų1385 Ų858%0.07942%0.415CS..Hα-helixtrans-93.4-18.9-174.3-52.10000112.6Y55 I112 K227 L235Y55-V231 HydrophobicContact CD1-CG1 4.3Å; I112-V231 HydrophobicContact CD1-CG1 3.98Å; I112-V231 HydrophobicContact CG1-CG1 4.42Å; K227-V231 HydrophobicContact CG-CG2 4.27Å; K227-V231 WeakPolarHBondContact O-CG2 3.46Å; K227-V231 PolarHBondContact O-N 3.14Å; V231-L235 HydrophobicContact CB-CB 3.98Å; V231-L235 HydrophobicContact CB-CD1 3.97Å; V231-L235 HydrophobicContact CG1-CD1 4.48Å; V231-L235 HydrophobicContact CG2-CB 4.46Å
232G79.6Confident74Confident20 Ų2088.2 Ų88.221%0.20643%0.432CS..THydrogen-bonded Turntrans61.1178.4-175.200000113.1D228 R234D228-G232 WeakPolarHBondContact O-CA 3.19Å; D228-G232 PolarHBondContact O-N 3.46Å; G232-R234 PolarHBondContact O-N 3.16Å; G232-R234 VanDerWaalsContact O-N 3.16Å
233P66.9Low72.9Confident102 Ų10290.2 Ų90.266%0.66244%0.439SS*.THydrogen-bonded Turntrans-70-9.417826.1-33000113.9
234R56.9Low71.6Confident221 Ų22193.6 Ų93.683%0.83445%0.452SS*.THydrogen-bonded Turntrans-79.8-32-175.2-71.2-172.3-131.5-159.82.8113.2G232G232-R234 PolarHBondContact O-N 3.16Å; G232-R234 VanDerWaalsContact O-N 3.16Å
235L53.6Low70.1Confident68 Ų6898 Ų9836%0.35647%0.473SS..THydrogen-bonded Turntrans-92.8-6.6-177.7-76.9170.5000114V231 R237V231-L235 HydrophobicContact CB-CB 3.98Å; V231-L235 HydrophobicContact CB-CD1 3.97Å; V231-L235 HydrophobicContact CG1-CD1 4.48Å; V231-L235 HydrophobicContact CG2-CB 4.46Å; L235-R237 PolarHBondContact O-N 3.31Å
236Q48.2Very low68.4Low92 Ų92104.1 Ų104.143%0.4350%0.501SS..THydrogen-bonded Turntrans-78-0.1169.7-70.5-178.5-2.500112.9D228 D239D228-Q236 PolarHBondContact OD1-NE2 3.03Å; D228-Q236 VanDerWaalsContact OD1-NE2 3.14Å; Q236-D239 WeakPolarHBondContact CA-OD1 3.45Å
237R44.2Very low66.7Low192 Ų192107.5 Ų107.573%0.72552%0.516SS*.SBendtrans-110.8-13.3-175-67.9-167.8-173.8-167.40.9114.3L235 D239L235-R237 PolarHBondContact O-N 3.31Å; R237-D239 PolarHBondContact N-OD1 3.39Å; R237-D239 PolarHBondContact O-N 3.44Å
238D45.3Very low64.8Low137 Ų137110.8 Ų110.873%0.73353%0.534SS*.THydrogen-bonded Turntrans-84.83.7179.5-69.1-19.6000111.6
239D46.5Very low62.6Low103 Ų103111.4 Ų111.455%0.55153%0.532SS*.THydrogen-bonded Turntrans-116.410.1-178.137.5-31.2000113.2Q236 R237Q236-D239 WeakPolarHBondContact CA-OD1 3.45Å; R237-D239 PolarHBondContact N-OD1 3.39Å; R237-D239 PolarHBondContact O-N 3.44Å
240L37.4Very low60Low211 Ų211108.6 Ų108.6100%1.10553%0.532SS*.  trans-112.10166.8-69.9176.6000111.5

Retrieved 240 of 240 residues in 142.9 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).